{"8cq9__1__1.B__1.I_1.J_1.K": {"sequences": {"1.B": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS", "1.A": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["Nc1nc(N)c(/C=C/C2CC2)c(-c2ccc(C(F)(F)F)cc2)n1", "O=S(=O)([O-])CC[NH+]1CCOCC1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["VFU", "MES", "NDP"]}, "8e24__1__1.A__1.G_1.H": {"sequences": {"1.A": "GASSSSESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSLTSSKTGFPIKGCDDTLVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPNRELGRQFSTSKDVLNKLKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRDFEIKMPTLADRGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKSHGHREGMLQSDQTGGMFCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1"], "ccd_codes": ["MG", "DG3"]}, "7e3n__1__1.A_2.A__1.B_1.C_1.D": {"sequences": {"1.A": "SNKISATGVLVELDGDEMTRVIWKKIKETLIFPFVNVPIEYYDLSMENRDKTEDRVTVEAAYAIKKHGVGVKCATITPDEARVKEFNLKKMWRSPNGTIRTILGGTVFREPIICSNVPRLVTTWKKPVVIGRHAFGDQYSATDAVVKEPGTFEMRFIPANGGEPKVYKVFDYKSGGVMMGMYNTDDSIRDFARSCFEFALARKWPLYLSTKNTILKHYDGRFKDIFAEMYKALYETKFKTCGIFYEHRLIDNMVAHCMRSEGGYVWACKNYDGDVQSDSLAQGFGSLGMMTSILMTPDGKTVEVEAAHGTVTRHYRDYQKGKETSTNPVASIFAWTRALAHRARVDNNNTLLEFTQRLEDVIIATIEAGAMTEDLAICIKGEKNVVRADYLNTDEFIDAVSQRLKVAMQKSKV", "2.A": "SNKISATGVLVELDGDEMTRVIWKKIKETLIFPFVNVPIEYYDLSMENRDKTEDRVTVEAAYAIKKHGVGVKCATITPDEARVKEFNLKKMWRSPNGTIRTILGGTVFREPIICSNVPRLVTTWKKPVVIGRHAFGDQYSATDAVVKEPGTFEMRFIPANGGEPKVYKVFDYKSGGVMMGMYNTDDSIRDFARSCFEFALARKWPLYLSTKNTILKHYDGRFKDIFAEMYKALYETKFKTCGIFYEHRLIDNMVAHCMRSEGGYVWACKNYDGDVQSDSLAQGFGSLGMMTSILMTPDGKTVEVEAAHGTVTRHYRDYQKGKETSTNPVASIFAWTRALAHRARVDNNNTLLEFTQRLEDVIIATIEAGAMTEDLAICIKGEKNVVRADYLNTDEFIDAVSQRLKVAMQKSKV"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Ca+2]", "O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O"], "ccd_codes": ["NAP", "CA", "ICI"]}, "7rck__1__1.A__1.C_1.D": {"sequences": {"1.A": "MERAESSSTEPAKAIKPIDRKSVHQICSGQVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVEEENFEGLTLKHHTSKIQEFADLTQVETFGFRGEALSSLCALSDVTISTCHASAKVGTRLMFDHNGKIIQKTPYPRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHAYCIISAGIRVSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLIPFVQLPPSDSVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFFFINRRPCDPAKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVDINVTPDKRQILLQEEKLLLAVLKTSLIGMFDS", "1.B": "MERAESSSTEPAKAIKPIDRKSVHQICSGQVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVEEENFEGLTLKHHTSKIQEFADLTQVETFGFRGEALSSLCALSDVTISTCHASAKVGTRLMFDHNGKIIQKTPYPRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHAYCIISAGIRVSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLIPFVQLPPSDSVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFFFINRRPCDPAKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVDINVTPDKRQILLQEEKLLLAVLKTSLIGMFDS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "ATP", "MG"]}, "8aty__1__1.A__1.B_1.C": {"sequences": {"1.A": "SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY"}, "smiles": ["O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1", "O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1"], "ccd_codes": ["O7O", "O7O"]}, "8blz__1__1.A__1.B_1.D": {"sequences": {"1.A": "PSRANTKVIVVGGGGTIGSSTALHLVRSGYTPSNVTVLDAYPIPSSQSAGNDLNKIMDADADPAADAARQMWNEDELFKKFFHNTGRLDCAHGEKDIADLKKRYQNLRDWGLGATVEWLDSEDEILKRMPQLTRDQIKGWKAIFSKDGGWLAAAKAIKAIGEYLRDQGVRFGFYGAGSFKQPLLAEGVCIGVETVDGTRYYADKVVLAAGAWSPTLVELQEQCVSKAWVYGHIQLTPEEAARYKNSPVVYNGDVGFFFEPNEHGIIKVCDEFPGFTRFKMHQPFGAKAPKRISVPRSHAKHPTDTIPDASIVRIRRAIATFMPQFKNKPLFNQAMCWCTDTADGHLLICEHPEWKNFYLATGDSGDSFKLLPIIGKYVVELLEGTLADELAHKWRWRPGSGDALKSRREAPAKDLADMPGWNHD"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY"]}, "8pp9__1__1.A__1.C_1.D_1.H": {"sequences": {"1.A": "GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER"}, "smiles": ["O=P(O)(O)OC1[C@@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mn+2]"], "ccd_codes": ["4IM", "ADP", "MN"]}, "8e5m__1__1.A_1.E__1.U": {"sequences": {"1.A": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.E": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.B": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK"}, "smiles": ["O=C(O)C1(CN2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1", "O=C(O)C1(CN2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1", "O=C(O)C1(CN2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1"], "ccd_codes": ["UKR", "UKR", "UKR"]}, "7gd1__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccc(Br)cc1[C@@H](N)C(=O)Nc1cnccc1C"], "ccd_codes": ["M2X"]}, "7uj4__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGLKTAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVIPTNVPELTFQPSPAPDPPGGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGEERPGEQSQGTQSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRITFQSEKMKGMKELLVATKINSSAIKLQLTAQ", "1.B": "MGLKTAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVIPTNVPELTFQPSPAPDPPGGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGEERPGEQSQGTQSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRITFQSEKMKGMKELLVATKINSSAIKLQLTAQ"}, "smiles": ["CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C", "[Mg+2]", "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C"], "ccd_codes": ["OQ4", "MG", "OQ4"]}, "8sam__1__1.A__1.C_1.D": {"sequences": {"1.A": "SNAMNTVLELQKLAHDTEGKGQAAESGSGSGSMEGNMLYHRYLKPNSEYYKKIEVRGKDNIYELNDIPDTYAVFLDNESVWKHYHVKGSTLPEQGWKIHVTSSLEDSKDVLDKVARLCIDKKIEFKHLKDKDSFMKMNSKNANRASSGKFITIYPTNNEVFVELLEMISLAIQDFKKGPYILNDKRWKNSNVFYRYGGFKGIFNEHGEHCIRDKEGNLIKDQRNPFYQVPDFVKDFDDYLNTINNSGELENKGESRLGKYKIETALSFSNAGGVYLATRKKDNLKVIIKEARPSAGLDGAAQDALARQKIEYDALKKLKDVSGVVNLIEYFQEWEHYFLVEEFIEGRDLRQWIAQEFPFFEDNNGMSNHIKDVKMILLQLLDLIDSMHNQGVAMGDLQPANIMVTEDLTVRIIDFETAMPVNSDDRPAMLTTGFVSHEMKVSGARDWFGFKRLVRYLALPVLTSEDLEGYLQYNHLNWIKENYGYEFYSFIVDLQEKCDKRIKDYQTFIPKEINLNDQTSDFNLTSIINKLIIGVESSLTNDERFINGDIRQFEMNGGKFNFLTGGSGAAFTLTKNKSSIAEVDKWIQSVLLDNLPLIEEDGLFTGKTGILALLYDKGYKEVVLNELKILKDNINQTDISIRSGLSGIGLFVISLYLETENKEYLKLAKDLERMIKLNRAKDKQLKVKDWMAVDIGVIDGLSGVSLFYSALYSVTQNQKYLEEAEVLIKEDLESTKKDDVTGVLQTVDNKNRLLPYLSGGSIGVAISIWFLNHVSGQDLYREEMNSILKLSKTRCTISGGLFDGAGSFLLIPSMVKNDKNREVILNEVLNLLNIFLIEKNSYYVYPGQFSYRLADDVYTGSSGIILALMGVIKGNPLYWLPLVNSDEFLARTKVKDLSVTSGKI"}, "smiles": ["[Ca+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["CA", "ATP"]}, "7v62__1__1.C__1.M": {"sequences": {"1.C": "GPRTRIPYKPNYSLNLWSIMKNCIGKELSKIPMPVNFNEPLSMLQRLTEDLEYHELLDRAAKCENSLEQLCYVAAFTVSSYSTTVFRTSKPFNPLLGETFELDRLEENGYRSLCEQVSHHPPAAAHHAESKNGWTLRQEIKITSKFRGKYLSIMPLGTIHCIFHATGHHYTWKKVTTTVHNIIVGKLWIDQSGEIDIVNHKTGDKCNLKFVPYSYFSRDVARKVTGEVTDPSGKVHFALLGTWDEKMECFKVQPVIGENGGDARQRGHEAEESRVMLWKRNPLPKNAENMYYFSELALTLNAWESGTAPTDSRLRPDQRLMENGRWDEANAEKQRLEEKQRLSRKKREAEAMKATEDGTPYDPYKALWFERKKDPVTKELTHIYRGEYWECKEKQDWSSCPDIF", "1.A": "GPRTRIPYKPNYSLNLWSIMKNCIGKELSKIPMPVNFNEPLSMLQRLTEDLEYHELLDRAAKCENSLEQLCYVAAFTVSSYSTTVFRTSKPFNPLLGETFELDRLEENGYRSLCEQVSHHPPAAAHHAESKNGWTLRQEIKITSKFRGKYLSIMPLGTIHCIFHATGHHYTWKKVTTTVHNIIVGKLWIDQSGEIDIVNHKTGDKCNLKFVPYSYFSRDVARKVTGEVTDPSGKVHFALLGTWDEKMECFKVQPVIGENGGDARQRGHEAEESRVMLWKRNPLPKNAENMYYFSELALTLNAWESGTAPTDSRLRPDQRLMENGRWDEANAEKQRLEEKQRLSRKKREAEAMKATEDGTPYDPYKALWFERKKDPVTKELTHIYRGEYWECKEKQDWSSCPDIF", "1.B": "GPRTRIPYKPNYSLNLWSIMKNCIGKELSKIPMPVNFNEPLSMLQRLTEDLEYHELLDRAAKCENSLEQLCYVAAFTVSSYSTTVFRTSKPFNPLLGETFELDRLEENGYRSLCEQVSHHPPAAAHHAESKNGWTLRQEIKITSKFRGKYLSIMPLGTIHCIFHATGHHYTWKKVTTTVHNIIVGKLWIDQSGEIDIVNHKTGDKCNLKFVPYSYFSRDVARKVTGEVTDPSGKVHFALLGTWDEKMECFKVQPVIGENGGDARQRGHEAEESRVMLWKRNPLPKNAENMYYFSELALTLNAWESGTAPTDSRLRPDQRLMENGRWDEANAEKQRLEEKQRLSRKKREAEAMKATEDGTPYDPYKALWFERKKDPVTKELTHIYRGEYWECKEKQDWSSCPDIF", "1.D": "GPRTRIPYKPNYSLNLWSIMKNCIGKELSKIPMPVNFNEPLSMLQRLTEDLEYHELLDRAAKCENSLEQLCYVAAFTVSSYSTTVFRTSKPFNPLLGETFELDRLEENGYRSLCEQVSHHPPAAAHHAESKNGWTLRQEIKITSKFRGKYLSIMPLGTIHCIFHATGHHYTWKKVTTTVHNIIVGKLWIDQSGEIDIVNHKTGDKCNLKFVPYSYFSRDVARKVTGEVTDPSGKVHFALLGTWDEKMECFKVQPVIGENGGDARQRGHEAEESRVMLWKRNPLPKNAENMYYFSELALTLNAWESGTAPTDSRLRPDQRLMENGRWDEANAEKQRLEEKQRLSRKKREAEAMKATEDGTPYDPYKALWFERKKDPVTKELTHIYRGEYWECKEKQDWSSCPDIF"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["CLR"]}, "7aya__1__1.A__1.H_1.N_1.U": {"sequences": {"1.A": "MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSHHHHHH"}, "smiles": ["O=S(=O)([O-])[O-]", "OCCO", "CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1[C@@H]1C[C@H]1CN"], "ccd_codes": ["SO4", "EDO", "S8W"]}, "5sk5__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1"], "ccd_codes": ["JKO"]}, "8gkf__1__1.A__1.J": {"sequences": {"1.A": "MTVGTLVASVLPATVFEDLAYAELYSDPPGLTPLPEEAPLIARSVAKRRNEFITVRHCARIALDQLGVPPAPILKGDKGEPCWPDGMVGSLTHCAGYRGAVVGRRDAVRSVGIDAEPHDVLPNGVLDAISLPAERADMPRTMPAALHWDRILFCAKEATYKAWFPLTKRWLGFEDAHITFETDSTGWTGRFVSRILIDGSTLSGPPLTTLRGRWSVERGLVLTAIVLAGENLYFQ"}, "smiles": ["Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1"], "ccd_codes": ["D16"]}, "8exl__1__1.A__1.B": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTTENLYFQGAMGSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVENLYFQGGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWT"}, "smiles": ["Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1"], "ccd_codes": ["799"]}, "7u64__1__1.A_1.B__1.S": {"sequences": {"1.A": "EVQLQESGPSLVKPSQTLSLTCSVTGDSITSGYWNWIRKFPGNKLEYMGYISYSGSTYYNPSLKSRISITRDTSKNQYSLHLNSVTAEDTATFYCARYYGDNYVGAMDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKT", "1.B": "DIVMTQAAFSNPVTLGISASISCRSSKSLLHSNGITYLYWYLQKPGQSPQLLIYQMSNLASGVPDRFSSSGSGTDFTLRISRVEAEDVGVYYCAQNLELPWTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC"}, "smiles": ["CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1"], "ccd_codes": ["7V7"]}, "8ss0__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAKKTSSKGKLPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTYLLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKKMLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTASHCLHGKEIRSQLNEKVAQLYADLAGGFSHAAWLLPGWLPLPSFRRRDRAHREIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIGLLLAGQATSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQLKDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTVNQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYVQIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRSKHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3"], "ccd_codes": ["HEM", "WQR"]}, "7voc__1__1.A__1.B_1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTERTASRPSGPGRRGSTRERYLFIRLLEACNADCFMCDFALSRDTFRFSLEDFDELLPRAVEAGVGYIRFTGGEPLMHTDVAELVRRGTDAGMKMSIITNGMMLPRQIERLADAGLAQIIVSLDGGSAATHDVYRRSPGMFDNGLRGLRAAARLGVLPRVNSVVGPHNYTEMPQLQRVLTEAGVRQWELSALKLERAISYPDPDHVRALCDPVYDADPEHMLVPLGKRFYGDTPEEQELYFSDSVTPRASAPLCHVVDDVIYLDGKYGRAYACSCLPHREGDDEPGGAPLREDGVIRLDTPAFRTHADFFRTEGPRVCNGCSTTAAGYSDDIARLGGVRPWQY"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1"], "ccd_codes": ["SF4", "SAM", "7QO"]}, "8bzx__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDRLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGVAIAAAKEDKQRRAVCVIGDGAITAGMAFEAMNHAGDIKPDLLVVLNDNEMSISENVGALNNHLAGGGGGGGPGTLFEELGFNYIGPVDGHDVLGLVSTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDHTSGVLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSKKFPDRYFDVAIAEQHAVTFAAGLAIGDYKPVVAIYSTFLQRAYDQVIHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSFLRCIPDMVVMTPSDENECRQMLYTGYHYSDGPCAVRYPRGSGTGATLEPLASLPIGKGVVKRQGEKIAILNFGTLLPEAAAVADKLNATLVDMRFVKPLDTALILQLAGEHDALVTLEENAIMGGAGSGVNEVLMAHRRAVPVLNIGLPDYFIPQGTQEEIRADLGLDAAGIEAKIRDWLA", "1.B": "MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDRLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGVAIAAAKEDKQRRAVCVIGDGAITAGMAFEAMNHAGDIKPDLLVVLNDNEMSISENVGALNNHLAGGGGGGGPGTLFEELGFNYIGPVDGHDVLGLVSTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDHTSGVLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSKKFPDRYFDVAIAEQHAVTFAAGLAIGDYKPVVAIYSTFLQRAYDQVIHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSFLRCIPDMVVMTPSDENECRQMLYTGYHYSDGPCAVRYPRGSGTGATLEPLASLPIGKGVVKRQGEKIAILNFGTLLPEAAAVADKLNATLVDMRFVKPLDTALILQLAGEHDALVTLEENAIMGGAGSGVNEVLMAHRRAVPVLNIGLPDYFIPQGTQEEIRADLGLDAAGIEAKIRDWLA"}, "smiles": ["CCC(=O)c1sc(CCOP(=O)(O)O)c(C)c1Cc1cnc(C)nc1N", "[Mg+2]"], "ccd_codes": ["SW6", "MG"]}, "7vkg__1__1.A__1.B": {"sequences": {"1.A": "MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA"}, "smiles": ["O=C(COCc1ccccc1)Nc1ccc(Cl)cc1"], "ccd_codes": ["7IV"]}, "8r11__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1"], "ccd_codes": ["XI0"]}, "5si3__1__1.A__1.E": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)O)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1"], "ccd_codes": ["JLI"]}, "7f42__1__1.B__1.C": {"sequences": {"1.B": "TCNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.A": "TCNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["NC(=O)c1ccc(I)c([N+](=O)[O-])c1"], "ccd_codes": ["33E"]}, "8b8h__1__1.A_1.B__1.H_1.K": {"sequences": {"1.A": "GSHMTPISQTPGLLAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGAGAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSSLRQLDELLHAVRRTGRTATVTVKVDTGLNRNGVGPAQFPAMLTALRQAMAEDAVRLRGLMSHMVYADKPDDSINDVQAQRFTAFLAQAREQGVRFEVAHLSNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALVKSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRRCPGVGRICMNQFMVDLGPGPLDVAEGDEAILFGPGIRGEPTAQDWADLVGTIHYEVVTSPRGRITRTYREAENR", "1.B": "GSHMTPISQTPGLLAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGAGAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSSLRQLDELLHAVRRTGRTATVTVKVDTGLNRNGVGPAQFPAMLTALRQAMAEDAVRLRGLMSHMVYADKPDDSINDVQAQRFTAFLAQAREQGVRFEVAHLSNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALVKSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRRCPGVGRICMNQFMVDLGPGPLDVAEGDEAILFGPGIRGEPTAQDWADLVGTIHYEVVTSPRGRITRTYREAENR"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H]2CONC2=O)c1O", "OCCO"], "ccd_codes": ["L7N", "EDO"]}, "7yha__1__1.A__1.E_1.F_1.G_1.H": {"sequences": {"1.A": "SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESK"}, "smiles": ["[Zn+2]", "[Zn+2]", "Cc1ccc(-c2cn(-c3cccc(CP(=O)(O)O)c3)nn2)cc1", "Cc1ccc(-c2cn(-c3cccc(CP(=O)(O)O)c3)nn2)cc1"], "ccd_codes": ["ZN2", "ZN2", "ITK", "ITK"]}, "7orq__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "OCC(O)CO", "CCCC[Se]C[C@H](O)C[Se]c1ccc(S(N)(=O)=O)cc1"], "ccd_codes": ["ZN2", "CRY", "KR6"]}, "8aw1__1__1.A__1.C": {"sequences": {"1.A": "VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYDSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHY"}, "smiles": ["CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1"], "ccd_codes": ["3E8"]}, "7wbs__1__1.A_1.B__1.D": {"sequences": {"1.A": "PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["COc1ccc(CN2C[C@H](O)[C@@](CCC(C)C)(c3ccc(S(C)(=O)=O)cc3O[C@@H](C)CO)C2=O)cc1"], "ccd_codes": ["8LT"]}, "8ddb__1__1.A__1.B_1.C_1.E": {"sequences": {"1.A": "MGSGSAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGSGDPNALLEHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERE"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(O)c1[nH]c(Br)cc(=O)c1O"], "ccd_codes": ["MN", "MN", "R6X"]}, "8c0q__1__1.A__1.B_1.C": {"sequences": {"1.A": "GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12"], "ccd_codes": ["ZN2", "SWU"]}, "7z2q__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["COc1ccc(OC)c2c1sc1nnc(N)n12"], "ccd_codes": ["IAO"]}, "7yd2__1__1.A_1.B__1.K": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1"], "ccd_codes": ["IJC"]}, "8ou2__1__1.A__1.C": {"sequences": {"1.A": "SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}, "smiles": ["Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O"], "ccd_codes": ["W2W"]}, "7fgd__1__1.B__1.E": {"sequences": {"1.B": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "1.A": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "2.A": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "2.B": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL"}, "smiles": ["CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O"], "ccd_codes": ["G39", "G39", "G39", "G39"]}, "7fee__1__1.A__1.E": {"sequences": {"1.A": "MKTIIALSYIFCLVFADYKDDDDAMDQVNITEFYNKSLSSFENLYFQGKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTAKVGSLFLAAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDKTYLMFWIGVVSVLLLFIVYAYMYILWKAHSHAGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSDQARMDIELAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVDPIIYALRSKDLRHAFRSMFPSENLYFQGHHHHHHHHHH"}, "smiles": ["Cc1ccc2c([C@@H](C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1"], "ccd_codes": ["7IC"]}, "8wr2__1__1.A__1.E_1.F": {"sequences": {"1.A": "MEEECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHWKGQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELKQQNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQFEAELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVLGSQRRRNPAGSVVMERIRMDIRKVDAVFVGTGDLFAAMLLAWTHKHPNNLKVACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIEDPEIVVQATVL", "1.B": "MEEECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHWKGQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELKQQNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQFEAELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVLGSQRRRNPAGSVVMERIRMDIRKVDAVFVGTGDLFAAMLLAWTHKHPNNLKVACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIEDPEIVVQATVL"}, "smiles": ["[Na+]", "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", "[Na+]", "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["NA", "LU2", "NA", "LU2", "AGC-AGC"]}, "7gmy__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O"], "ccd_codes": ["RQF"]}, "7uw2__1__1.A__1.C": {"sequences": {"1.A": "TSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT", "1.B": "KHKILHRLLQDSS"}, "smiles": ["CC[C@H](C)C1=C(CCC(C)C)/C(=C/C(C)=C\\C=C\\C(C)=C\\C(=O)O)CCC1"], "ccd_codes": ["OI2"]}, "8ax0__1__1.B__1.H": {"sequences": {"1.B": "MSSTKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPLKKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPVLRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGFAAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARIRQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHHHH", "1.A": "MSSTKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPLKKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPVLRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGFAAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARIRQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHHHH"}, "smiles": ["N#[C-]->[Fe+2](<-[C-]#N)(<-[C-]#N)(<-[C-]#N)(<-[C-]#N)<-N#[OH+2]", "N#[C-]->[Fe+2](<-[C-]#N)(<-[C-]#N)(<-[C-]#N)(<-[C-]#N)<-N#[OH+2]"], "ccd_codes": ["NT3", "NT3"]}, "7dm6__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["[Zn+2]", "Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["ZN2", "H5F"]}, "7ok1__1__1.A_1.B__1.D": {"sequences": {"1.A": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)cc1", "N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)cc1", "N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)cc1"], "ccd_codes": ["VFN", "VFN", "VFN"]}, "8tnc__1__1.B__1.E": {"sequences": {"1.B": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.A": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.C": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK"}, "smiles": ["NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12", "NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12", "NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12"], "ccd_codes": ["3JD", "3JD", "3JD"]}, "8iw6__1__1.A_1.B__1.F": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1"], "ccd_codes": ["1SM"]}, "8fm0__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OC"], "ccd_codes": ["Y1O"]}, "8a4q__1__1.A_2.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O"], "ccd_codes": ["V9R"]}, "8d3j__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Cc1cc(N)c2cc(F)ccc2n1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["FAD", "QEF", "SO4"]}, "8qmy__1__1.A__1.D_1.E": {"sequences": {"1.A": "MYAPAAEDEHTITNWSGTHAVRPKRFFQPESVEELEKIVKEAHEKGQKIRPVGSGLSPNGLAFSEDGMVSLALMDKVLHVDKEKKQVTVQAGARVQQVVDALRPHGLTLQNFASISEQQIGGFIQVGAHGTGARIPPVDEQVVSMKLVTPAKGTIELSEEKDPELFRLARCGLGALGVVTEVTLQCVPRHKLLEHTFVATMKEVKKNHEKLLRENKHVRYMWIPYTDTVVVVTCNPLPEGKKAPKVKPQYSEDEKLQPLRNLLREAAPPARAPEVAAPSSSETSPEVSGLSFTELRDALLAVDPLDTEWVKRVNQAEAEFWKRSEGYRVGWSDEILGFDCGGQQWVSEVAFPAGTLEKPSAADLEYMEELMRLINKEGIPAPAPIEQRWTAGSSSPMSPAYSPSPDSVFSWVGIIMYLPTEDEEQRKAITEAFRQYRKLCETRLWDKYGAAEHWAKIEVPEDPEELEALRERLRKRYPGVDKFNKARRELDPKNILSNDMIDSLFPAAESA"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY"]}, "9f40__1__1.A__1.Q": {"sequences": {"1.A": "MNVLWIIALVGQLMRLVQGTATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKEVRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGRFVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMDLIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEVYACDDAQYKCACSDCQESCPHLKPLVPR"}, "smiles": ["CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["ERG"]}, "8hgb__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGMISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVGNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPALEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "COc1ccc(C(=O)O)cc1O"], "ccd_codes": ["HEM", "L6X"]}, "8cdw__1__1.B__1.D": {"sequences": {"1.B": "MDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE", "1.A": "MDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE"}, "smiles": ["CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)cc2)CC1"], "ccd_codes": ["UES"]}, "7ur3__1__1.A__1.B": {"sequences": {"1.A": "MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKT"}, "smiles": ["C[C@](O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O"], "ccd_codes": ["OJ3"]}, "8j6n__1__1.A_1.D__1.M": {"sequences": {"1.A": "GPGFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFVYSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVICMDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETPTNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCSATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGLKTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTGCPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASVPEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP", "1.D": "GPGFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFVYSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVICMDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETPTNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCSATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGLKTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTGCPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASVPEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP", "1.B": "GPGFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFVYSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVICMDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETPTNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCSATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGLKTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTGCPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASVPEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP", "1.C": "GPGFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFVYSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVICMDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETPTNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCSATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGLKTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTGCPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASVPEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)C(N)=O)c1O", "Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)C(N)=O)c1O", "Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)C(N)=O)c1O"], "ccd_codes": ["TVJ", "TVJ", "TVJ"]}, "7p8m__1__1.A_1.B__1.E_1.F_1.G_1.H": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDAVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQAGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKWLDNIMEVQKMIVEGKVTTF", "1.B": "MGSSHHHHHHSSGLVPRGSHMRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDAVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQAGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKWLDNIMEVQKMIVEGKVTTF"}, "smiles": ["[Mg+2]", "O=P(O)(O)OP(=O)(O)OP(=O)(O)O", "[Mg+2]", "COc1cc(C[S@@+](CC[C@@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c([N+](=O)[O-])cc1OC"], "ccd_codes": ["MG", "3PO", "MG", "6IH"]}, "7w41__1__1.A__1.B": {"sequences": {"1.A": "GILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIPFIQLTSVGVKVFTLTALSADRYKAIVRPMDIQASHALMKACLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKQIESEKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQL"}, "smiles": ["COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1"], "ccd_codes": ["8B8"]}, "8hym__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(C1CCCC1)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(C1CCCC1)c(=O)n2C"], "ccd_codes": ["CO", "T8H", "CO", "T8H"]}, "7ut5__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLYSLARPMLFSLAPERAHELTLSMLDKAHKLGMMRQTVEAKPTTCMGIEFPNPVGLAAGLDKNGAHIDALAGLGFGFIEIGTITPRPQSGNPKPRLFRIPEAKAIINRMGFNNDGVDKLIENVKASKFRGILGINIGKNADTPVEKAVDDYLICLEKVYNYASYITVNISSPNTKNLRSLQSGDALTELLQTLKARQLELAEQYNHYVPLVLKVAPDLTAEDVEFISAQLLDFKIDGLIVTNTTLSREGVENLPYGNESGGLSGAPVFEKSTECLRLFAQTLKGQIPLIGVGGILSGEQAAAKQQAGATLVQIYSGLIYTGPTLVKQCVEAMT"}, "smiles": ["Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2ccnc2n1"], "ccd_codes": ["OBR"]}, "8aop__1__1.A__1.E": {"sequences": {"1.A": "MPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD"}, "smiles": ["Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1"], "ccd_codes": ["MW6"]}, "7u8x__1__1.A__1.B": {"sequences": {"1.A": "PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNLGTIARSGSKAFLDALQNQAEASSKIIGQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMFDVSRELGSSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET"}, "smiles": ["COc1ccc2cn(C(=O)c3cc(C(=O)n4cc5cccc(F)c5c4)ccc3O)cc2c1"], "ccd_codes": ["UJV"]}, "7gbs__1__1.A_2.A__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cccc(F)c1", "CS(C)=O"], "ccd_codes": ["KZX", "DMS"]}, "7x86__1__1.A_1.C__1.G": {"sequences": {"1.A": "MSTVTTINLEDIKEICHTTIRLGGKPESGEAAELPIFLGSSVEFEDELYDADGTQIGTAKGTSVIFAEADGTVMQIVSAFDDYTDGGRVTWSGAYTMFPTDEPKSVPAQGVSGRYRGLSGTRTLQLLERPDPGTSLIRSSLVLNG", "1.C": "MSTVTTINLEDIKEICHTTIRLGGKPESGEAAELPIFLGSSVEFEDELYDADGTQIGTAKGTSVIFAEADGTVMQIVSAFDDYTDGGRVTWSGAYTMFPTDEPKSVPAQGVSGRYRGLSGTRTLQLLERPDPGTSLIRSSLVLNG"}, "smiles": ["CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@@]2(C)[C@@H]3CCC[C@H](O)[C@H]3C=C[C@H]2C[C@H]1O"], "ccd_codes": ["A3I"]}, "7xoz__1__1.B__1.F": {"sequences": {"1.B": "KHHVFPSFHGADVRKTILSHILESFRRKGIDPFIDNNIERSKSIGHELKEAIKGSKIAIVLLSKNYASSSWCLDELAEIMKCRELLGQIVMTIFYEVDPTDIKKQTGEFGKAFTKTCKGKTKEYVERWRKALEDVATIAGYHSHKWRNEADMIEKIATDVSNMLN", "1.A": "KHQVFPSFHGADVRKTILSHILESFRRKGIDPFIDNNIERSKSIGHELKEAIKGSKIAIVLLSKNYASSSWCLDELAEIMKCRELLGQIVMTIFYEVDPTDIKKQTGEFGKAFTKTCKGKTKEYVERWRKALEDVATIAGYHSHKWRNEADMIEKIATDVSNMLN", "1.C": "KHHVFPSFHGADVRKTILSHILESFRRKGIDPFIDNNIERSKSIGHELKEAIKGSKIAIVLLSKNYASSSWCLDELAEIMKCRELLGQIVMTIFYEVDPTDIKKQTGEFGKAFTKTCKGKTKEYVERWRKALEDVATIAGYHSHKWRNEADMIEKIATDVSNMLN", "1.D": "KHQVFPSFHGADVRKTILSHILESFRRKGIDPFIDNNIERSKSIGHELKEAIKGSKIAIVLLSKNYASSSWCLDELAEIMKCRELLGQIVMTIFYEVDPTDIKKQTGEFGKAFTKTCKGKTKEYVERWRKALEDVATIAGYHSHKWRNEADMIEKIATDVSNMLN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["APR", "APR"]}, "7pe5__1__1.D_1.E__1.I": {"sequences": {"1.D": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.A": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.C": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12", "O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12", "O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12", "O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12", "O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+](Cc2cncnc2)c2ccccn12"], "ccd_codes": ["7OB", "7OB", "7OB", "7OB", "7OB"]}, "7phn__1__1.A__1.B_1.C": {"sequences": {"1.A": "HHHHHHENLYFQSMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP"}, "smiles": ["[Zn+2]", "CC(C)C(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2)C[C@@H]1C(=O)NCc1ccc(C#Cc2ccccc2)cc1"], "ccd_codes": ["ZN2", "7PX"]}, "7lov__1__1.A__1.C_1.D_1.H": {"sequences": {"1.A": "MGSLVNRKQLEKMANVRFRTQEDEYVAILDALEEYHNMSENTVVEKYLKLKDINSLTDIYIDTYKKSGRNKALKKFKEYLVTEVLELKNNNLTPVEKNLHFVWIGGQINDTAINYINQWKDVNSDYNVNVFYDSNAFLINTLKKTVVESAINDTLESFRENLNDPRFDYNKFFRKRMEIIYDKQKNFINYYKAQREENPELIIDDIVKTYLSNEYSKEIDELNTYIEESLNKITQNSGNDVRNFEEFKNGESFNLYEQELVERWNLAAASDILRISALKEIGGMYLDVDMLPGIQPDLFESIEKPSSVTVDFWEMTKLEAIMKYKEYIPEYTSEHFDMLDEEVQSSFESVLASKSDKSEIFSSLGDMEASPLEVKIAFNSKGIINQGLISVKDSYCSNLIVKQIENRYKILNNSLNPAISEDNDFNTTTNTFIDSIMAEANADNGRFMMELGKYLRVGFFPDVKTTINLSGPEAYAAAYQDLLMFKEGSMNIHLIEADLRNFEISKTNISQSTEQEMASLWSFDDARAKAQFEEYKRNYFEGSLLEHHHHHH"}, "smiles": ["OC[C@H]1CN[C@H](O)[C@@H](O)[C@@H]1O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]"], "ccd_codes": ["NOY", "UDP", "MN"]}, "8oli__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(N)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["ZN2", "VRI"]}, "8g62__1__1.A__1.F_1.J_1.L": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C2CCN(C)CC2)c1", "CC(=O)[O-]", "CC(=O)[O-]"], "ccd_codes": ["YOO", "ACT", "ACT"]}, "7si4__1__1.A__1.B": {"sequences": {"1.A": "DAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR"}, "smiles": ["Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12"], "ccd_codes": ["9JL"]}, "8c1m__1__1.A__1.C": {"sequences": {"1.A": "QGSMGSKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS"}, "smiles": ["O=C(O)c1cc(O)cc(-c2ccc(OC(F)(F)F)cc2)c1"], "ccd_codes": ["T4X"]}, "7xpt__1__2.A__2.C_2.D": {"sequences": {"2.A": "HMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNSQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "1.A": "HMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNSQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "2.B": "HMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNSQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "3.B": "HMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNSQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT"}, "smiles": ["Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1", "[Mn+2]", "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1", "[Mn+2]", "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1", "[Mn+2]", "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1", "[Mn+2]"], "ccd_codes": ["GDG", "MN", "GDG", "MN", "GDG", "MN", "GDG", "MN"]}, "7gl6__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1"], "ccd_codes": ["DMS", "R66"]}, "8br0__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "DEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKCF", "1.B": "GPGSQEATPNQDGSHKTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEKSKSLIASKMYSSKGLFVKAKSSDWGPMSGFIPVDQSFAKASARRDLEKFNEYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTATNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTADYDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQALYEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMADNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQQVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLGLTESSKLNGLGERQTMSPAQNSDVNTWARVDVSPPPPPGGAGWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY"}, "smiles": ["C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mn+2]"], "ccd_codes": ["LAB", "ADP", "MN"]}, "6z48__1__1.B__1.J": {"sequences": {"1.B": "IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE", "1.A": "TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR"}, "smiles": ["CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NC(=O)c2cccc(c2)CNC1=O"], "ccd_codes": ["X1V"]}, "8sye__1__1.A__1.C": {"sequences": {"1.A": "MWVKILSVVGARPQFIKAAAVSRVLRASPGVREVLVHTGQHYDDNMSQVFFEELEIPDPDYHLGIGGGTHGQNTGRMLEAIEGVLLKEKPDWVLVYGNTDSTLAGALAAVKLHIPVAHVEAGLRSFNRRMPEEINRILTDHASDLLFAPTETAVQNLLREGIPENRIHLVGDVMYDAALHYGAKAERKSRILERLGLQAKGYVLATIHRAENTDDQERLRVILEALAEVHQEVPVVFPVHPRTRKRAEAFGLGSYLEKVVALEPVGYLDMVMLEKNARLIVTDSGGVQKEAYFYRVPCVTVREETEWVELLKAEWNYLAAPQNAKDLALTILHRMRTKGVEIDLYGDGRASQKISDFLRKVGIRTLEHHHHHH", "1.B": "MWVKILSVVGARPQFIKAAAVSRVLRASPGVREVLVHTGQHYDDNMSQVFFEELEIPDPDYHLGIGGGTHGQNTGRMLEAIEGVLLKEKPDWVLVYGNTDSTLAGALAAVKLHIPVAHVEAGLRSFNRRMPEEINRILTDHASDLLFAPTETAVQNLLREGIPENRIHLVGDVMYDAALHYGAKAERKSRILERLGLQAKGYVLATIHRAENTDDQERLRVILEALAEVHQEVPVVFPVHPRTRKRAEAFGLGSYLEKVVALEPVGYLDMVMLEKNARLIVTDSGGVQKEAYFYRVPCVTVREETEWVELLKAEWNYLAAPQNAKDLALTILHRMRTKGVEIDLYGDGRASQKISDFLRKVGIRTLEHHHHHH"}, "smiles": ["CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1NC(C)=O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1NC(C)=O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MJL", "UDP", "MJL", "UDP"]}, "7gmu__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"], "ccd_codes": ["RPK"]}, "7ohg__1__1.A__1.B_1.D_1.E_1.F": {"sequences": {"1.A": "MVGADLGLWNRLEPALAYLAPEERAKVREAYRFAEEAHRGQLRRSGEPYITHPVAVAEILAGLQMDADTVAAGLLHDTLEDCGVAPEELERRFGPTVRRIVEGETKVSKLYKLANLEGEERRAEDLRQMFIAMAEDVRIIIVKLADRLHNLRTLEHMPPEKQKRIAQETLEIYAPLAHRLGMGQLKWELEDLSFRYLHPEAFASLSARIQATQEARERLIQKAIHLLQETLARDELLQSQLQGFEVTGRPKHLYSIWKKMEREGKTLEQIYDLLAVRVILDPKPAPTRESQALREKQVCYHVLGLVHALWQPIPGRVKDYIAVPKPNGYQSLHTTVIALEGLPLEVQIRTREMHR"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](NP(=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1", "O=CO", "[Mn+2]", "[Mg+2]"], "ccd_codes": ["VE8", "CBX", "MN", "MG"]}, "7tz7__1__1.A__1.C": {"sequences": {"1.A": "MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSKKLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIFHTIKQHALNHHHHHH", "1.B": "MHNLQYLPPKPPKPTTVANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQ"}, "smiles": ["C[C@H]1OC(=O)N(c2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)[C@H]1CO"], "ccd_codes": ["KVJ"]}, "8ooj__1__1.B__1.H": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMATPPKRSSPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVQSTQDEFEELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL", "1.A": "MGSSHHHHHHSSGLVPRGSHMATPPKRSSPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVQSTQDEFEELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O"], "ccd_codes": ["UDP", "VVC", "UDP", "VVC"]}, "7nb7__1__1.A__1.E": {"sequences": {"1.A": "MHHHHHHLVPRGSEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG"}, "smiles": ["CC#CCn1c(CC)c(-c2cccc(Cl)c2C)c2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21"], "ccd_codes": ["U6N"]}, "7ngk__1__2.A__2.C": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)NC2CCCCC2)CC1", "CC1CCN(C(=O)NC2CCCCC2)CC1"], "ccd_codes": ["UAE", "UAE"]}, "7s6u__1__1.A__1.B": {"sequences": {"1.A": "SMSLNAADAADERSRKEMDRFQVERMAGQGTFGTVQLGKEKSTGMSVAIKKVIQDPRFRNRELQIMQDLAVLHHPNIVQLQSYFYTLGERDRRDIYLNVVMEYVPDTLHRCCRNYYRRQVAPPPILIKVFLFQLIRSIGCLHLPSVNVCHRDIKPHNVLVNEADGTLKLCDFGSAKKLSPSEPNVAYICSRYYRAPELIFGNQHYTTSVDIWSVGCIFAEMMLGEPIFRGDNSAGQLHEIVRVLGCPSREVLRKLNPSHTDVDLYNSKGIPWSSVFCDHSLKDAKEAYDLLSALLQYLPEDRMKPYEALCHPYFDELHDSATKLPNNKDLPEDLFRFLPSEIEVMSEAQKAKLVRK"}, "smiles": ["Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C"], "ccd_codes": ["FB8"]}, "7rxo__1__1.A__1.C": {"sequences": {"1.A": "MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1"], "ccd_codes": ["80E"]}, "7ppg__1__1.A_1.B__1.E_1.G_1.H": {"sequences": {"1.A": "GMNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH", "1.B": "GMNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH"}, "smiles": ["O=P([O-])([O-])[O-]", "C[C@@H]1CC(=O)N(C2CCCC2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1", "OCCO"], "ccd_codes": ["PO4", "7YX", "EDO"]}, "8aqj__1__1.A_3.A__3.B": {"sequences": {"1.A": "ASMTGGQQMGRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "3.A": "ASMTGGQQMGRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "2.A": "ASMTGGQQMGRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "4.A": "ASMTGGQQMGRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ"}, "smiles": ["CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C2=O", "CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C2=O", "CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C2=O", "CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C2=O"], "ccd_codes": ["N9O", "N9O", "N9O", "N9O"]}, "7faq__1__1.A__1.B_1.C_1.D_1.E": {"sequences": {"1.A": "SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN"}, "smiles": ["[Zn+2]", "[Mg+2]", "O=S(=O)([O-])[O-]", "COc1ccc2c3c(c(Cc4ccc(Cl)cc4)[nH]c13)CCNC2=O"], "ccd_codes": ["ZN2", "MG", "SO4", "2OI"]}, "8bdm__1__1.C__1.M": {"sequences": {"1.C": "GSMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD", "1.A": "MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALCIEPFSSPPELPDVMK", "1.B": "MMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDC"}, "smiles": ["COCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C"], "ccd_codes": ["QE9"]}, "8u8k__1__1.A__1.B": {"sequences": {"1.A": "SGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["Clc1ncccc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12"], "ccd_codes": ["W8U"]}, "8cvg__1__1.A__1.B_1.F_1.J": {"sequences": {"1.A": "MATLVSNWSTNNVSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQLSDEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKPYKINAGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA"}, "smiles": ["[Fe+2]", "O=C(O)CCC(=O)C(=O)O", "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2"], "ccd_codes": ["FE2", "AKG", "OVR"]}, "7f2k__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT"}, "smiles": ["[Zn+2]", "[Mg+2]", "COc1c(O)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4"], "ccd_codes": ["ZN2", "MG", "0X8"]}, "7u0t__1__1.A_1.B__1.H": {"sequences": {"1.A": "MSGSHHHHHHHHGGENLYFQGSSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLNICGGGSSGGSTSGGSSGGGGNEASYPLEMCSHFDADEIKRLGKRFKKLDLDNSGSLSVEEFMSLPELQQNPLVQRVIDIFDTDGNGEVDFKEFIEGVSQFSVKGDKEQKLRFAFRIYDMDKDGYISNGELFQVLKMMVGNNLKDTQLQQIVDKTIINADKDGDGRISFEEFCAVVGGLDIHKKMVVDV", "1.B": "MSGSHHHHHHHHGGENLYFQGSGLNDIFEAQKIEWHEGSSGSSGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE"}, "smiles": ["CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC"], "ccd_codes": ["KXX"]}, "7mwn__1__1.A_1.B__1.C": {"sequences": {"1.A": "MSSSPAVKGLTDEEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPERYQHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDTKMAIDTVVKLNLQKLGVAATSAPMHDDE", "1.B": "RSVYELDSIPLWGTVSIQGNASEMEAAFAVVPHFLKLPIKMLMGDHEGMSPSLTHLTGHFFGVYDGHGGSKVADYCRDRLHEALAEEIERIKDELSKRNTGEGRQVQWKKVFTNCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVANCGDSRAVLFRGKEAIPLSVDHKPDREDEYARIEAAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSEEDECLILASDGLWDVMSNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSKLALQKGSKDNISIIVIDLKAQRKFKTRT"}, "smiles": ["Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3"], "ccd_codes": ["WI5"]}, "7ma1__1__1.A_1.B__1.M": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2"], "ccd_codes": ["065"]}, "8ajk__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MGMKTYDLIVIGFGKAGKTLAKYAASTGQHVAVIEQSPKMYGGTSINIGCIPSKTLVHDGLEGKSFEASYNRKNDVVNALNNKNYHLLADDNNIDVLDFKAQFKSNTEVNLLDQHDDIVDSITAPHIIINTGATSVIPNIKGLDQAKHVFDSTGLLNISYQPKHLVIVGGGYIALEFASMFANLGSKVTVLERGESFMPREDQDVVAYGITDLENKGIALHTNVETTELSSDNHHTTVHTNVDNFEADAVLLAIGRKPNTDLALENTDIELGDRGEIKVNAHLQTTVPHIYAAGDVKGGLQFTYISLDDYRIIKSALYGNQSRTTDNRGSVPYTVFIDPPLSRVGLTSKEAAAQHYDYTEHQLLVSAIPRHKINNDPRGLFKVVINNENNMILGATLYGKQSEELINIIKLAIDQNIPYTVLRDNIYTHPTMAESFNDLFNFHHHHHH", "1.B": "MGMKTYDLIVIGFGKAGKTLAKYAASTGQHVAVIEQSPKMYGGTSINIGCIPSKTLVHDGLEGKSFEASYNRKNDVVNALNNKNYHLLADDNNIDVLDFKAQFKSNTEVNLLDQHDDIVDSITAPHIIINTGATSVIPNIKGLDQAKHVFDSTGLLNISYQPKHLVIVGGGYIALEFASMFANLGSKVTVLERGESFMPREDQDVVAYGITDLENKGIALHTNVETTELSSDNHHTTVHTNVDNFEADAVLLAIGRKPNTDLALENTDIELGDRGEIKVNAHLQTTVPHIYAAGDVKGGLQFTYISLDDYRIIKSALYGNQSRTTDNRGSVPYTVFIDPPLSRVGLTSKEAAAQHYDYTEHQLLVSAIPRHKINNDPRGLFKVVINNENNMILGATLYGKQSEELINIIKLAIDQNIPYTVLRDNIYTHPTMAESFNDLFNFHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY"]}, "7wc8__1__1.A__1.H": {"sequences": {"1.A": "SLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGSGSGDILVGQIDDALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKENK"}, "smiles": ["CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12"], "ccd_codes": ["92S"]}, "7rmw__1__1.A__1.G": {"sequences": {"1.A": "MKFRRSGRLVDLTNYLLTHPHELIPLTFFSERYESAKSSISEDLTIIKQTFEQQGIGTLLTVPGAAGGVKYIPKMKQAEAEEFVQTLGQSLANPERILPGGYVYLTDILGKPSVLSKVGKLFASVFAEREIDVVMTVATKGIPLAYAAASYLNVPVVIVRKDNKVTEGSTVSINYVSGSSNRIQTMSLAKRSMKTGSNVLIIDDFMKAGGTINGMINLLDEFNANVAGIGVLVEAEGVDERLVDEYMSLLTLSTINMKEKSIEIQNGNFLRFFKDNLLKNGETES", "1.B": "MKFRRSGRLVDLTNYLLTHPHELIPLTFFSERYESAKSSISEDLTIIKQTFEQQGIGTLLTVPGAAGGVKYIPKMKQAEAEEFVQTLGQSLANPERILPGGYVYLTDILGKPSVLSKVGKLFASVFAEREIDVVMTVATKGIPLAYAAASYLNVPVVIVRKDNKVTEGSTVSINYVSGSSNRIQTMSLAKRSMKTGSNVLIIDDFMKAGGTINGMINLLDEFNANVAGIGVLVEAEGVDERLVDEYMSLLTLSTINMKEKSIEIQNGNFLRFFKDNLLKNGETES"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["G4P"]}, "7gce__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CCc1ccccc1F"], "ccd_codes": ["LDX"]}, "8oun__1__1.A__1.C_1.D": {"sequences": {"1.A": "MLLSFLQRLFRQKKQFKIAVVGLDSAGKTTMLNFLRFEKNIETLPTIGVNVEVLKRQNVNLSIFDLGGQLHFRNLWGTLMKGSSAIIFVMDSADRYRIEEAKNELWKVLLDPNYPDAPLLIVANKQDKEGAMSIQEIISVCGLDNPEKLGNRSWHIQPTVATTGQGVEEAIKWIVMELDKLLEHHHHHH", "1.B": "MLLSFLQRLFRQKKQFKIAVVGLDSAGKTTMLNFLRFEKNIETLPTIGVNVEVLKRQNVNLSIFDLGGQLHFRNLWGTLMKGSSAIIFVMDSADRYRIEEAKNELWKVLLDPNYPDAPLLIVANKQDKEGAMSIQEIISVCGLDNPEKLGNRSWHIQPTVATTGQGVEEAIKWIVMELDKLLEHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GDP", "MG", "GDP", "MG"]}, "7gcl__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(=O)Nc1ccncc1NC(=O)[C@@H]1Cc2ccc(F)cc21"], "ccd_codes": ["LR0"]}, "8c7r__1__1.A__1.C_1.D": {"sequences": {"1.A": "MARQGCLGSFQVISLFTFAISVNICLGFTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEI"}, "smiles": ["CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21", "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["T8R", "5JK"]}, "8sx2__1__1.A__1.C": {"sequences": {"1.A": "SSEQLQALLLEEVMNSSTLSQEVSDLVEMIWAEALGHLEHMLLKPVNRISLNDVSKAEGILLLVKAALKNGETAEQLQKMMTEFYRLIPHKGTMPKEVNLGLLAKKADLCQLIRDMVNVCETNLSKPNPPSLAKYRALRCKIEHVEQNTEEFLRVRKEVLQNHHSKSPVDVLQIFRVGRVNETTEFLSKLGNVRPLLHGSPVQNIVGILCRGLLLPKVVEDRGVQRTDVGNLGSGIYFSDSLSTSIKYSHPGETDGTRLLLICDVALGKCMDLHEKDFSLTEAPPGYDSVHGVSQTASVTTDFEDDEFVVYKTNQVKMKYIIKFSMPGDQIKD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O"], "ccd_codes": ["UHB"]}, "8vl0__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["CC(=O)Cc1ccc(C(=O)O)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["LVC", "HEM"]}, "7wpx__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSAKETFYITTPIYYPSGNLHIGHAYSTVAGDVIARYKRMQGYDVRYLTGTDEHGQKIQEKAQKAGKTEIEYLDEMIAGIKQLWAKLEISNDDFIRTTEERHKHVVEQVFERLLKQGDIYLGEYEGWYSVPDETYYTESQLVDPQYENGKIIGGKSPDSGHEVELVKEESYFFNISKYTDRLLEFYDQNPDFIQPPSRKNEMINNFIKPGLADLAVSRTSFNWGVHVPSNPKHVVYVWIDALVNYISALGYLSDDESLFNKYWPADIHLMAKEIVRFHSIIWPILLMALDLPLPKKVFAHGWILMKDGKMSKSKGNVVDPNILIDRYGLDATRYYLMRELPFGSDGVFTPEAFVERTNFDLANDLGNLVNRTISMVNKYFDGELPAYQGPLHELDEEMEAMALETVKSYTESMESLQFSVALSTVWKFISRTNKYIDETTPWVLAKDDSQKDMLGNVMAHLVENIRYAAVLLRPFLTHAPKEIFEQLNINNPQFMEFSSLEQYGVLNESIMVTGQPKPIFP"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Clc1cn2ccsc2n1"], "ccd_codes": ["ATP", "2I3"]}, "8d6t__1__1.A__1.C": {"sequences": {"1.A": "MAPTFQTALFFTIISLSFAAPNAKQVRWCAISDLEQKKCNDLVGSCNVPDITLVCVLRSSTEDCMTAIKDGQADAMFLDSGEVYEASKDPYNLKPIIAEPYSSNRDLQKCLKERQQALAKKMIGHYIPQCDEKGNYQPQQCHGSTGHCWCVNAMGEKISGTNTPPGQTRATCERHELPKCLKERQVALGGDEKVLGRFVPQCDEKGNYEPQQFHGSTGYSWCVNAIGEEIAGTKTPPGKIPATCQKHDLVTTCHYAVAMVKKSSAFQFNQLKGKRSCHSGVSKTDGWKALVTVLVEKKLLSWDGPAKESIQRAMSKFFSVSCIPGATQTNLCKQCKGEEGKNCKNSHDEPYYGNYGAFRCLKEDMGDVAFLRSTALSDEHSEVYELLCPDNTRKPLNKYKECNLGTVPAGTVVTRKISDKTEDINNFLMEAQKRQCKLFSSAHGKDLMFDDSTLQLALLSSEVDAFLYLGVKLFHAMKALTGDAHLPSKNKVRWCTINKLEKMKCDDWSAVSGGAIACTEASCPKGCVKQILKGEADAVKLEVQYMYEALMCGLLPAVEEYHNKDDFGPCKTPGSPITDFGTLRAVALVKKSNKDINWNNIKGKKSCHTGVGDIAGWVIPVSLIRRQNDNSDIDSFFGESCAPGSDTKSNLCKLCIGDPKNSAANTKCSLSDKEAYYGNQGAFRCLVEKGDVAFVPHTVVFENTDGKNPAVWAKNLKSEDFELLCLDGSRAPVSNYKSCKLSGIPPPAIVTREESISDVVRIVANQQSLYGRKGFEKDMFQLFSSNKGNNLLFNDNTQCLITFDRQPKDIMEDYFGKPYYTTVYGASRSAMSSELISACTIKHCSNSLEVL"}, "smiles": ["NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13"], "ccd_codes": ["9SL"]}, "5sjv__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccccc2)nc1CCc1cccc2nccnc12"], "ccd_codes": ["K9F"]}, "7poo__1__1.A_1.B__1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGENLYFQGAMACSNEADSLTTSIDAPVTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTRSAGKYPVSVKINVDKAKKILNLPECDYINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD", "1.B": "MGSSHHHHHHSSGENLYFQGAMACSNEADSLTTSIDAPVTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTRSAGKYPVSVKINVDKAKKILNLPECDYINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD"}, "smiles": ["COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12"], "ccd_codes": ["7WK"]}, "7lff__1__1.A__1.C_1.D": {"sequences": {"1.A": "MASYPNSLGSPATVTSTSVPTAKQSSISVAVRVRPFTEAESNRLVKIDNDDVFLGDGCLTSDNNNNNNNSNSNGNGNGNGSSAANSSGASTSRRAIFNTLGGLRKIINVVDDRMLIFDPPETNPLTKMQRNAFPNSFKGSRIREHRFVFDRLFDEDCTQDQVYRNTTQPLLDSVLDGYNATVFAYGATGCGKTHTISGTPEDPGVIFLTMKELYNRIEELKDTKIIDISLSYLEIYNETIRDLLNPMTQCKNLVIREDANNKISVSNLSRHRPNSVEEVMQLILEGNKNRTCSPTEANATSSRSHAVLQINVIQKDRTGDITEEHTFATLSIIDLAGSERAAATKNRGARLNEGANINKSLLALGNCINALCDPRRRNHVPYRDSKLTRLLKFSLGGNCKTVMIVCVSPSSQHYDETLNTLKYADRAKEIKTKLIRNLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8akg__1__1.A__1.F_1.O": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["OCCO", "Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O"], "ccd_codes": ["EDO", "I7B"]}, "5si5__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12"], "ccd_codes": ["JM0"]}, "8hx2__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)C=CCC2=O)ccc2c1c(=O)n(CCc1cccc(Cl)c1)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)C=CCC2=O)ccc2c1c(=O)n(CCc1cccc(Cl)c1)c(=O)n2C"], "ccd_codes": ["CO", "NQC", "CO", "NQC"]}, "8c3g__1__1.C__1.AA": {"sequences": {"1.C": "MDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH", "1.A": "MDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH", "1.B": "MDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH", "1.D": "MDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH"}, "smiles": ["COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1", "COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1"], "ccd_codes": ["QS0", "QS0"]}, "7xlp__1__1.A__1.B": {"sequences": {"1.A": "GLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLNKKGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQ"}, "smiles": ["Cc1ccnc(Oc2ccc(-c3cc(O[C@H]4CCC[C@@H](N)C4)c4c(C)n[nH]c4c3)c(Cl)c2)n1"], "ccd_codes": ["FZC"]}, "7fz3__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1"], "ccd_codes": ["WDO"]}, "7ntb__1__1.A__1.B_1.C": {"sequences": {"1.A": "SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "NS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)c3ccccc3)cc2)cc1"], "ccd_codes": ["ZN2", "URH"]}, "8hcc__1__1.B__1.I_1.J_1.K": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMGSQTLPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT", "1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMGSQTLPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["AMP", "MG", "MG"]}, "7vsl__1__1.A__1.D": {"sequences": {"1.A": "DDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFLHCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETLDPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAALAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFVNSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPCRPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISFIDYFITDMFDAWDAFVDLPDLMQHLDNNFKYWKGLDEM"}, "smiles": ["Nc1nc(Cl)nc2c1ncn2Cc1cccc(OCC(F)F)c1"], "ccd_codes": ["7XI"]}, "7dbj__1__1.A__1.E_1.F": {"sequences": {"1.A": "ATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL", "1.B": "ATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL", "1.C": "ATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL", "1.D": "ATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "NC(=O)C(=O)O", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "NC(=O)C(=O)O"], "ccd_codes": ["NAI", "OXM", "NAI", "OXM"]}, "8oru__1__1.A_1.B__1.E_1.H_1.J": {"sequences": {"1.A": "GETKKMICLVDGEHYFPVVKDSIEILDDLEHIDVVAVVFIGGTEKLQIEDPKEYSEKLGKPVFFGPDPKKIPYDVIKKCVKKYNADIVMDLSDEPVVDYTKRFRIASIVLKEGAVYQGADFKFEPLTEYDVLEKPSIKIIGTGKRIGKTAVSAYAARVIHKHKYNPCVVAMGRGGPREPEIVEGNKIEITAEYLLEQADKGVHAASDHWEDALMSRILTVGCRRCGGGMLGDTFITNVKRGAEIANKLDSDFVIMEGSGAAIPPVKTNRQIVTVGANQPMININNFFGPFRIGLADLVIITMCEEPMATTEKIKKVEKFIKEINPSANVIPTVFRPKPVGNVEGKKVLFATTAPKVVVGKLVNYLESKYGCDVVGVTPHLSNRPLLRRDLKKYINKADLMLTELKAAAVDVATRVAIEAGLDVVYCDNIPVVIDESYGNIDDAIIEVVEMAIDDFKNNR", "1.B": "GETKKMICLVDGEHYFPVVKDSIEILDDLEHIDVVAVVFIGGTEKLQIEDPKEYSEKLGKPVFFGPDPKKIPYDVIKKCVKKYNADIVMDLSDEPVVDYTKRFRIASIVLKEGAVYQGADFKFEPLTEYDVLEKPSIKIIGTGKRIGKTAVSAYAARVIHKHKYNPCVVAMGRGGPREPEIVEGNKIEITAEYLLEQADKGVHAASDHWEDALMSRILTVGCRRCGGGMLGDTFITNVKRGAEIANKLDSDFVIMEGSGAAIPPVKTNRQIVTVGANQPMININNFFGPFRIGLADLVIITMCEEPMATTEKIKKVEKFIKEINPSANVIPTVFRPKPVGNVEGKKVLFATTAPKVVVGKLVNYLESKYGCDVVGVTPHLSNRPLLRRDLKKYINKADLMLTELKAAAVDVATRVAIEAGLDVVYCDNIPVVIDESYGNIDDAIIEVVEMAIDDFKNNR"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["ADP", "DG2", "MG"]}, "7v16__1__1.A__1.C": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["Cn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1"], "ccd_codes": ["OT7"]}, "8b62__1__1.A__1.C": {"sequences": {"1.A": "MATLAFILYKYFPFGGLQRDFMRIALECQRRGHDIRVYTLIWEGDVPDGFEVLVAPVRSIFNHRRNEKFTAWVRADLDRRPVQRVIGFNKMPGLDVYYAADACFEEKAQTLRNPLYRQWGRYRHFAGYERAVFDPASKTEILMISEVQQPLFVKHYGTQAERFHLLPPGISQDRRAPANAADVRAEFRREFGLEEDDLLLVQIGSGFKTKGLDRSLKALSALPKALRRRTRLIAIGQDDPKPFLLQIAALGLNDQVQILKGRSDIPRFLLGADLLIHPAYNENTGTVLLEALVSGLPVLVTDVCGYAHYIAEADAGRVLPSPFEQDSLNRLLAEMLEDAPARAAWSRNGLAYADHADLYSMPQRAADLILG"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["GDU"]}, "7ujf__1__1.A__1.E": {"sequences": {"1.A": "HHHHHHENYLFQSMSALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "HHHHHHENYLFQSMSALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1"], "ccd_codes": ["R3V"]}, "7rbg__1__1.D__1.E_1.G_1.J": {"sequences": {"1.D": "MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYREPKDRSEHHHHHH"}, "smiles": ["Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1", "[Ca+2]", "[Na+]"], "ccd_codes": ["DCP", "CA", "NA"]}, "8fgc__1__1.A_1.B__1.H_1.I_1.J": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1"], "ccd_codes": ["HEM", "BH4", "XVZ"]}, "7zzc__1__1.A_4.A__4.D": {"sequences": {"1.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "4.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "2.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "3.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH"}, "smiles": ["NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["KIG", "KIG", "KIG", "KIG"]}, "7gcv__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cc(Cl)cc(O[C@@H]2CC(=O)N2)c1"], "ccd_codes": ["LUC"]}, "8u2e__1__1.A__1.B": {"sequences": {"1.A": "GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE"}, "smiles": ["CN1CCN(C(=O)[C@H]2CCc3c([nH]c4c(C(N)=O)cc(F)c(N5CCC[C@@H](N6CCN(C)C6=O)C5)c34)C2)CC1"], "ccd_codes": ["UP9"]}, "7fu7__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cc1ccc(-c2cc(C(=O)O)c3nc(NCc4ccccc4)[nH]c3c2)c(Cl)c1"], "ccd_codes": ["YNW"]}, "7uy4__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "VIAEVSTQLSEVVGVIERHLEPTLLAVHLYGSAVDGGLKPHSDIDLLVTVTVRLDETTRRALINDLLETSASPGESEILRAVEVTIVVHDDIIPWRYPAKRELQFGEWQRNDILAGIFEPATIDIDLAILLTKAREHSVALVGPAAEELFDPVPEQDLFEALNETLTLWNSPPDWAGDDRNVVLTLSRIWYSAVTGKIAPKDVAADWAMERLPAQYQPVILEARQAYLGNEEDRLASRADQLEEFVHYVKGEITKVVG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ANP", "SMI", "MG", "MG"]}, "7zym__1__1.A__1.B": {"sequences": {"1.A": "GSHMASGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"], "ccd_codes": ["6GY"]}, "8d0f__1__1.A_1.B__1.D": {"sequences": {"1.A": "SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ", "1.B": "SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ"}, "smiles": ["CN(Cc1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1)C(=O)NCC(F)(F)F"], "ccd_codes": ["Q0U"]}, "8avq__1__1.A__1.H_1.O_1.R": {"sequences": {"1.A": "LGSMKLAELTLESDDFITSDKLFNFCKSTIFGAKYVKTDFIKFRQYQYIVSNCGWRDDTDVVFLENTPVLVTGHSDYDISEREIDIIRLPNIRAWFCQNRNIPHPKVISFPLGITNKDEPNSEIHRIIGNTDRILEVSKTPKEIKNLVYMNITVKNFPEERQRIVDLYSDKSWVTIGKGEVSEEGHRKFLEDMYAHKFCFAPRGNGIDTHRLWESLYLRTIPIVKKHIAMEQFTDLPILFVNDWENITEEYLNEQYDIIMAKDWNLDKLKIDYWYQKILEYSQ"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["UDX", "MG", "MG"]}, "7b2u__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1N[C@@H](CC2CCCCC2)C(=O)N1c1cncc(F)c1"], "ccd_codes": ["SQ5"]}, "5sea__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1ccnn1-c1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["IF5"]}, "7q8q__1__1.A__1.C_1.E_1.J": {"sequences": {"1.A": "LPKSVDWRKKGYVTPVKNQKQCGSSWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVAQDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSQNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCC[NH3+]", "C[C@H](O)CC(C)(C)O", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["ARG-LEU-SEG-ALA-LYS", "MPD", "MPD"]}, "7nr8__1__1.A__1.F_1.I": {"sequences": {"1.A": "MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["O=S(=O)([O-])[O-]", "C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O"], "ccd_codes": ["SO4", "UOE"]}, "7e46__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1", "C[C@H](N)c1ccccc1"], "ccd_codes": ["HEM", "ZP6", "98B"]}, "7x11__1__1.D__1.P": {"sequences": {"1.D": "MEPEAPRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQVLRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPTVGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGERILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKDPLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRLLNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEAALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFAHEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFALSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNSYVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNTIRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPDCYSWPEEVQKIQTKVDQ", "1.A": "MEPEAPRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQVLRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPTVGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGERILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKDPLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRLLNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEAALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFAHEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFALSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNSYVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNTIRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPDCYSWPEEVQKIQTKVDQ", "1.B": "MEPEAPRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQVLRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPTVGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGERILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKDPLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRLLNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEAALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFAHEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFALSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNSYVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNTIRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPDCYSWPEEVQKIQTKVDQ", "1.C": "MEPEAPRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQVLRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPTVGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGERILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKDPLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRLLNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEAALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFAHEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFALSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNSYVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNTIRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPDCYSWPEEVQKIQTKVDQ"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCCc1nc2c(C)ccn(Cc3ccc4nc(-c5ccccc5-c5nnn[nH]5)sc4c3)c-2n1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCCc1nc2c(C)ccn(Cc3ccc4nc(-c5ccccc5-c5nnn[nH]5)sc4c3)c-2n1"], "ccd_codes": ["NDP", "86I", "NDP", "86I"]}, "7rnp__1__1.A__1.E": {"sequences": {"1.A": "MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSEGMLSYFLQDEEGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKASGNVLEHHHHHH", "1.D": "MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSEGMLSYFLQDEEGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKASGNVLEHHHHHH"}, "smiles": ["N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O"], "ccd_codes": ["6G5"]}, "8ex1__1__1.A__1.B": {"sequences": {"1.A": "VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH"}, "smiles": ["c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1"], "ccd_codes": ["AD5"]}, "7gmm__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"], "ccd_codes": ["DMS", "RL8"]}, "8atl__1__1.A__1.C": {"sequences": {"1.A": "GSFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc([C@@H](O)C(F)(F)F)n1"], "ccd_codes": ["O6X"]}, "7gcd__1__1.A_2.A__1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CC1C[C@@H]2C[C@@H]2C1", "CS(C)=O"], "ccd_codes": ["LCU", "DMS"]}, "7ei4__1__1.A_1.B_1.C__1.F": {"sequences": {"1.A": "MVKDEIVISSALRTPIGAFSGTLKDTPAAALGAHVVKTLLERTGLAPERVDEVVMGNVLQAGNGMNVARQVAVNGGLPVAVPAHTVNRVCGSGAQAVVTAYAQIRSGLSNLVIAGGVENMDQAPYLMPSLRHGARMGHTQALDALLRDGLNDAFSDQHSGWHTEDLVAKYEVSREAQDRFAATSQQRFAAAQAAGWFEGEIVPVTITTRKGETVFAKDEANRPDTTEAGLAKLRPAFRKDGTITAGNAPGLNAGAAAMIVSSHATATELGLQPQLVIRGIGVAAVEPGLFGFGPVPAIKLALAQAQWQVQDVDRFEVNEAFAAVGLVVRDELGIAPERFNVDGGAIAHGHPIGATGAILLTKVAHALRRTSERRAVVSLCIGGGQGIALALERVKLAAALEHHHHHH", "1.B": "MVKDEIVISSALRTPIGAFSGTLKDTPAAALGAHVVKTLLERTGLAPERVDEVVMGNVLQAGNGMNVARQVAVNGGLPVAVPAHTVNRVCGSGAQAVVTAYAQIRSGLSNLVIAGGVENMDQAPYLMPSLRHGARMGHTQALDALLRDGLNDAFSDQHSGWHTEDLVAKYEVSREAQDRFAATSQQRFAAAQAAGWFEGEIVPVTITTRKGETVFAKDEANRPDTTEAGLAKLRPAFRKDGTITAGNAPGLNAGAAAMIVSSHATATELGLQPQLVIRGIGVAAVEPGLFGFGPVPAIKLALAQAQWQVQDVDRFEVNEAFAAVGLVVRDELGIAPERFNVDGGAIAHGHPIGATGAILLTKVAHALRRTSERRAVVSLCIGGGQGIALALERVKLAAALEHHHHHH", "1.C": "MVKDEIVISSALRTPIGAFSGTLKDTPAAALGAHVVKTLLERTGLAPERVDEVVMGNVLQAGNGMNVARQVAVNGGLPVAVPAHTVNRVCGSGAQAVVTAYAQIRSGLSNLVIAGGVENMDQAPYLMPSLRHGARMGHTQALDALLRDGLNDAFSDQHSGWHTEDLVAKYEVSREAQDRFAATSQQRFAAAQAAGWFEGEIVPVTITTRKGETVFAKDEANRPDTTEAGLAKLRPAFRKDGTITAGNAPGLNAGAAAMIVSSHATATELGLQPQLVIRGIGVAAVEPGLFGFGPVPAIKLALAQAQWQVQDVDRFEVNEAFAAVGLVVRDELGIAPERFNVDGGAIAHGHPIGATGAILLTKVAHALRRTSERRAVVSLCIGGGQGIALALERVKLAAALEHHHHHH", "1.D": "MVKDEIVISSALRTPIGAFSGTLKDTPAAALGAHVVKTLLERTGLAPERVDEVVMGNVLQAGNGMNVARQVAVNGGLPVAVPAHTVNRVCGSGAQAVVTAYAQIRSGLSNLVIAGGVENMDQAPYLMPSLRHGARMGHTQALDALLRDGLNDAFSDQHSGWHTEDLVAKYEVSREAQDRFAATSQQRFAAAQAAGWFEGEIVPVTITTRKGETVFAKDEANRPDTTEAGLAKLRPAFRKDGTITAGNAPGLNAGAAAMIVSSHATATELGLQPQLVIRGIGVAAVEPGLFGFGPVPAIKLALAQAQWQVQDVDRFEVNEAFAAVGLVVRDELGIAPERFNVDGGAIAHGHPIGATGAILLTKVAHALRRTSERRAVVSLCIGGGQGIALALERVKLAAALEHHHHHH"}, "smiles": ["C=CC#CC#C/C=C/C[C@@H](O)[C@@H](O)CCCCC(=O)O", "C=CC#CC#C/C=C/C[C@@H](O)[C@@H](O)CCCCC(=O)O"], "ccd_codes": ["J3U", "J3U"]}, "7us7__1__1.A_1.B__1.K_1.L_1.M": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCCN(C)C)c1"], "ccd_codes": ["HEM", "BH4", "O5X"]}, "8tce__1__1.A__1.C": {"sequences": {"1.A": "APTENSTGVQDCYRGDGQSYRGTLSTTITGRTCQSWSSMTPHWHRRIPLYYPNAGLTRNYCRNPDAEIRPWCYTMDPSVRWEYCNLTRCPVTES"}, "smiles": ["O=C(O)[C@@H](Cc1ccccc1)[C@H]1CCNC1"], "ccd_codes": ["HWF"]}, "5shx__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1N1CCCC1"], "ccd_codes": ["JJF"]}, "7t5k__1__1.A__1.D": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI", "1.B": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI"}, "smiles": ["CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]"], "ccd_codes": ["HQO"]}, "8fgn__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVO"]}, "7ts9__1__1.A_2.A__1.B_1.C_1.D": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKL", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKL"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN(C)C)c1"], "ccd_codes": ["HEM", "BH4", "KL0"]}, "7ubo__1__1.A__1.E": {"sequences": {"1.A": "LTNQLQYLQKVVLKDLWKHSFSWPFQRPVDAVKLQLPDYYTIIKNPMDLNTIKKRLENKYYAKASECIEDFNTMFSNCYLYNKPGDDIVLMAQALEKLFMQKLSQMPQEE"}, "smiles": ["CNC(=O)[C@@H](CC1CCN(C(=O)Cc2ccc3[nH]c(=O)cc(C)c3c2)CC1)NC(=O)c1ccc(-c2ccccc2)cn1"], "ccd_codes": ["MJN"]}, "7pox__1__1.A__1.C": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["CCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1"], "ccd_codes": ["N8K"]}, "8qtg__1__1.A__1.B": {"sequences": {"1.A": "HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD"}, "smiles": ["CC1CC(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)(c2nncn2C)C1"], "ccd_codes": ["WUQ"]}, "7fe2__1__1.A__1.E_1.I": {"sequences": {"1.A": "MNIQAIDTRHGTANQHSFSNGNCLPYTGVPFGMNFYAPQTTDQKGSWWFHPEDRTFQGYRVTHQPSPWMGDFSHLLMTPVSGSLSELSLFHAQSSYRPEESLFSPVEINLTQLRYQITSQLIPSMYGGILTIDYQQKDNHLLLTLPGRYQVKQLDDHQVAVKVINYSGCEDPDFSFYFVLHFEQPLTKWFAPSSGEDGKILLSFGNIAQQVVHFSSSFISEKQAQLNLAREISLRSTEMLQQGIADWHNYFDRLKVTHENPEHTKTFYHTLYRTFLFPQTFYELDENQQPIHYDTFSQTVRPGVLYTNNGFWDTYKTVYPLFSLIAQEKYEEMLEGFLNSYNETGFLPKWLSPDERGLMPGTLIDAVIADAAVKKIRPDLMPQFLEAMKKGATQQSERENYGRQGTLDYLKYGYVPSTYHESVNHTLDYAYSDFCISQVAKTLNDSETATFYRQQALNYQQLFNPETGFMQAKDTEGNFRPDFLDIRWGKDYAQGSAWQSSFAVYQDFAGLIKLYGSELAFEKKLIQLCNQAPNFNVEGYGFEIHEMSEMAAIDFGQLAISNQPSFHYPFLFSYIGKPEMAQPLLKQLMQTFDASPTGYPGDEDNGSMSAWYIFNSLGFYPVTPGAGEYVIGMPLVQTAEVKLSNGKQLTIQTSPNKVQQQFIHEIQLNQEKHTAPYFTHQELLNGGTLDYQLGIVPNPQTTAERPFSLSTEKLEHHHHHH"}, "smiles": ["OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O", "[Ca+2]"], "ccd_codes": ["BMA-MAN", "CA"]}, "8bgy__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "1.B": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O"], "ccd_codes": ["SAH", "QP3"]}, "7gge__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1", "CS(C)=O"], "ccd_codes": ["OV4", "DMS"]}, "7sv5__1__1.A__1.C_1.D": {"sequences": {"1.A": "VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQAKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH"}, "smiles": ["OCC(O)CO", "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@](C)(C(=O)O)O[C@H]3[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O"], "ccd_codes": ["CRY", "D2Y"]}, "8dos__1__1.A_1.B__1.C_1.G": {"sequences": {"1.A": "MAHHHHHHMADWVSGKVTKVEYWTDALFSLYVRAPVHPFTAGQFTKLGLEIDGERVQRAYSYVNAPGNPDLEFYLVTVPEGKLSPRLASLKPGDEVLVVSEAAGFFVLEEVPDCDTLWMLATGTALGPYLSILQEGKDLERFNNLVLVHAVRYAADLSYLPLMRELEQRYAGKLRIQTVVSRETVEGSLTGRVPFLIETGALEEAVGLPMTTDTSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW", "1.B": "MAHHHHHHMADWVSGKVTKVEYWTDALFSLYVRAPVHPFTAGQFTKLGLEIDGERVQRAYSYVNAPGNPDLEFYLVTVPEGKLSPRLASLKPGDEVLVVSEAAGFFVLEEVPDCDTLWMLATGTALGPYLSILQEGKDLERFNNLVLVHAVRYAADLSYLPLMRELEQRYAGKLRIQTVVSRETVEGSLTGRVPFLIETGALEEAVGLPMTTDTSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mg+2]"], "ccd_codes": ["FAD", "MG"]}, "8qyq__1__1.A__1.H": {"sequences": {"1.A": "MVDAEMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAIGDRSKKEQATGKGTLEDQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGNMKFKLKQREEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSNFQKPRNIKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKSSLKMLSSLFANYAGFDTPIEKGKGKAKKGSSFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPAAIPEGQFIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDERLSRIITRIQAQSRGVLSRMEFKKLLER", "1.C": "MAPKKPDPKKDEAKAGAKAAAAPAPAPAPPPAPEPSKEPEFDPSKIKIEFTPEQIEEFKEAFTLFDRTPKCEMKITYGQCGDVLRALGQNPTQAEVLRVLGKPKQEELNSKMMDFDTFLPMLQHISKNKDTGTYEDFVEGLRVFDKEGNGTVMGAELRHVLATLGEKLTEDEVEKLMAGQEDSNGCINYEAFVKHIMAG"}, "smiles": ["CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O"], "ccd_codes": ["XB2"]}, "7q4f__1__1.A_1.C__1.J": {"sequences": {"1.A": "GPMAEKLNFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKILAEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYTEARLHVREETPFFTGRRVSEVSELVNVLPG", "1.C": "GPMAEKLNFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKILAEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYTEARLHVREETPFFTGRRVSEVSELVNVLPG", "1.B": "GPMAEKLNFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKILAEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYTEARLHVREETPFFTGRRVSEVSELVNVLPG", "1.D": "GPMAEKLNFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKILAEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYTEARLHVREETPFFTGRRVSEVSELVNVLPG", "1.E": "GPMAEKLNFEELNSMQRYSQFAVFRAIPGALGSDRAEIVAQAQSFFDGLETAGKVEVRGIYDLAGCRAEADFMIWWIAEEFEEIQAAFARFRRETVLGQVSEVAWLGNSLHRPAEFNRSHLPSFIMGEIPGDWITVYPFVRSYDWYIMDPQKRRKILAEHGQAARDFPDVRANTVPAFALGDYEYMLAFEAPRLDRIVDLMHKMRYTEARLHVREETPFFTGRRVSEVSELVNVLPG"}, "smiles": ["CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4n3[Fe@]35n6c(c(C)c(CCC(=O)O)c6=CC1=[N+]23)=CC1=[N+]5C(=C4)C(C)=C1CCC(=O)O", "CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4n3[Fe@]35n6c(c(C)c(CCC(=O)O)c6=CC1=[N+]23)=CC1=[N+]5C(=C4)C(C)=C1CCC(=O)O", "CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4n3[Fe@]35n6c(c(C)c(CCC(=O)O)c6=CC1=[N+]23)=CC1=[N+]5C(=C4)C(C)=C1CCC(=O)O", "CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4n3[Fe@]35n6c(c(C)c(CCC(=O)O)c6=CC1=[N+]23)=CC1=[N+]5C(=C4)C(C)=C1CCC(=O)O"], "ccd_codes": ["FEC", "FEC", "FEC", "FEC"]}, "8izc__1__1.A_1.B__1.I": {"sequences": {"1.A": "MVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK", "1.B": "MVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK"}, "smiles": ["CC(C)(C)NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1"], "ccd_codes": ["S93"]}, "7xmk__1__1.A__1.D": {"sequences": {"1.A": "MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE", "2.B": "MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE"}, "smiles": ["C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)cc12)c1cccc(F)c1"], "ccd_codes": ["GO4"]}, "8arj__1__1.A__1.B": {"sequences": {"1.A": "GSNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV"}, "smiles": ["CN(C)C=CC(=O)c1ccc2[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc3c2c1"], "ccd_codes": ["NRR"]}, "8oo5__1__1.A__1.B_1.D_1.E": {"sequences": {"1.A": "GGGRFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVGRQR"}, "smiles": ["CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCCC4)nc3c2)CC1", "OCCO", "OCCO"], "ccd_codes": ["VUF", "EDO", "EDO"]}, "5seb__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1CCc1nc(N2CCCC2)nn1C"], "ccd_codes": ["IF2"]}, "8bkn__1__1.A__1.B_1.E": {"sequences": {"1.A": "GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQ"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[C-]#[O+]"], "ccd_codes": ["HEM", "CMO"]}, "8tjc__1__1.A__1.K": {"sequences": {"1.A": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC", "1.B": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC", "1.C": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC", "1.D": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccccc4)N3)cc21)C(C)(C)C", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccccc4)N3)cc21)C(C)(C)C", "C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccccc4)N3)cc21)C(C)(C)C", "C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccccc4)N3)cc21)C(C)(C)C"], "ccd_codes": ["HSR-HSR-BMA-MAN-MAN", "HSR", "HSR-HSR", "HI8", "HSR", "HI8", "HI8", "HI8"]}, "8xfd__1__1.C_1.D__1.N": {"sequences": {"1.C": "MEGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "MEGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.A": "MEGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "MEGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1"], "ccd_codes": ["BFP", "BFP", "BFP", "BFP", "WV2"]}, "7un0__1__1.A__1.G": {"sequences": {"1.A": "GSHMAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVT"}, "smiles": ["CC(C)(C)C(=O)CSc1ncc2ccc3ccc(Cl)cc3c2n1"], "ccd_codes": ["NV3"]}, "7lxr__1__1.A__1.E_1.F": {"sequences": {"1.A": "GAMDISGGNTSRQPQKKSNQNIQVYVRVRPLNSRERCIRSAEVVDVVGPREVVTRHTLDSKLTKKFTFDRSFGPESKQCDVYSVVVSPLIEEVLNGYNCTVFAYGQTGTGKTHTMVGNETAELKSSWEDDSDIGIIPRALSHLFDELRMMEVEYTMRISYLELYNEELCDLLSTDDTTKIRIFDDSTKKGSVIIQGLEEIPVHSKDDVYKLLEKGKERRKTATTLMNAQSSRSHTVFSIVVHIRENGIEGEDMLKIGKLNLVDLAGSENVSKAGNEKGIRVRETVNINQSLLTLGRVITALVDRAPHVPYRESKLTRLLQESLGGRTKTSIIATISPGHKDIEETLSTLEYAHRAKNIQNKPEVNQKLT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "7txk__1__1.A__1.C": {"sequences": {"1.A": "SHMEKENLIIAGKIGPEPEILANMYKLLIEENTSMTATVKPNFGTTSFLYEALKKGDIDIYPEFTGTVTESLLQPSPKVSHEPEQVYQVARDGIAKQDHLAYLKPMSYQNTYAVAVPKKIAQEYGLKTISDLKKVEGQLKAGFTLEFNDREDGNKGLQSMYGLNLNVATMQPALRYQAIHSGDIQITDAYSTDAELERYDLQVLEDDKQLFPPYQGAPLMKEALLKKHPELERVLNTLAGKITESQMSQLNYQVGVEGKSAKQVAKEFLQEQVC"}, "smiles": ["C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O"], "ccd_codes": ["LW8"]}, "7gh3__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CN1CCC(C)CC1"], "ccd_codes": ["Q1C"]}, "7so1__1__1.A_1.B__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1"], "ccd_codes": ["9W3"]}, "7gaw__1__1.A_1.B__1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1"], "ccd_codes": ["KG9"]}, "7zf0__1__1.A__1.B_1.C_1.I_1.J_1.K": {"sequences": {"1.A": "MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCCO", "N#C[C@@H](O)c1ccc(O)cc1", "OCCO", "OCCO"], "ccd_codes": ["UDP", "EDO", "DHR", "EDO", "EDO"]}, "8j1g__1__1.B__1.H_1.I": {"sequences": {"1.B": "MSSTPHVIQQAQARELLAQIDVPQILHKLFRDLAAGLAVQPAQQLVAFPKGAGDFINYLGVLAEDGVYGVKTSPYIVGEQGPLVTAWTLLMSMHNGQPLLLCDAHELTTARTAATTALAVDALAPLAARRLAIIGSGKVAQAHLRYVQNLRDWQHISLFSPSLASASPATLAQLTGLDPRLSIADSCAAAVADADVIMLCTSSAGPVLDPAHLSKPALITSISTNAPRAHEVPPHSLNAMQVFCDYRQTTPDAAGEMLIASEQHGWDKRAVMGDLPELLSDMAQRPDYQRPVFFRSIGLGLEDIALANALYQLQRDPNSSSVDKLAAALEHHHHHH", "1.A": "MSSTPHVIQQAQARELLAQIDVPQILHKLFRDLAAGLAVQPAQQLVAFPKGAGDFINYLGVLAEDGVYGVKTSPYIVGEQGPLVTAWTLLMSMHNGQPLLLCDAHELTTARTAATTALAVDALAPLAARRLAIIGSGKVAQAHLRYVQNLRDWQHISLFSPSLASASPATLAQLTGLDPRLSIADSCAAAVADADVIMLCTSSAGPVLDPAHLSKPALITSISTNAPRAHEVPPHSLNAMQVFCDYRQTTPDAAGEMLIASEQHGWDKRAVMGDLPELLSDMAQRPDYQRPVFFRSIGLGLEDIALANALYQLQRDPNSSSVDKLAAALEHHHHHH"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "NC(=[NH2+])NCCC[C@H](N)C(=O)O", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "NC(=[NH2+])NCCC[C@H](N)C(=O)O"], "ccd_codes": ["NDP", "ARG", "NDP", "ARG"]}, "7u6b__1__1.A__1.B_1.E": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["O=C(/C=C/C1CCN(CCc2c[nH]c3ccccc23)CC1)NO", "[Zn+2]"], "ccd_codes": ["LTO", "ZN2"]}, "8hz7__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "CCCCn1nnc2ccc(C(=O)c3c[nH]n(C)c3=O)c(C)c2c1=O", "[Co+2]", "CCCCn1nnc2ccc(C(=O)c3c[nH]n(C)c3=O)c(C)c2c1=O"], "ccd_codes": ["CO", "O3Q", "CO", "O3Q"]}, "5se5__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C"], "ccd_codes": ["IEH"]}, "8qth__1__1.A__1.B": {"sequences": {"1.A": "HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD"}, "smiles": ["CC1CC(c2cccc(-c3cc4c(C(F)(F)F)cn(C)c4[nH]c3=O)c2)(c2nncn2C)C1"], "ccd_codes": ["WX0"]}, "8asf__1__1.B__1.E": {"sequences": {"1.B": "IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE", "1.A": "TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR"}, "smiles": ["O=C1CCSCc2ccc(cc2)CSCC2CN(C2)C(=O)[C@H]2CCCN(C2)C(=O)[C@@H](CNC(=O)c2ccc(Cl)s2)N1"], "ccd_codes": ["NWF"]}, "7gjq__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1CCSc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QQ6"]}, "7f1v__1__1.C_1.D__1.F": {"sequences": {"1.C": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.D": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.A": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.B": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O"], "ccd_codes": ["7XF", "7XF"]}, "5se3__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1ccn2nc(-c3ccccc3)nc2c1)c1ccnc(Cl)c1"], "ccd_codes": ["ICK"]}, "7vns__1__1.A_2.A__2.C": {"sequences": {"1.A": "MFIKPGRCPKPAVQEDFDAARYLGVWYDIQRLPNKFQKGECATATYSLSPGVGFSVFNRARLANGTIKSVIGSAIAEDPCEPAKLQFFHENAAPVPYWVLSTDYDNYALVYSCINLGASHAAYASIVSRQPTLPEETIKKLQGTMSSFGVGVDTLLTTNQDAAYCSAMNQKLAAALEHHHHHH", "2.A": "MFIKPGRCPKPAVQEDFDAARYLGVWYDIQRLPNKFQKGECATATYSLSPGVGFSVFNRARLANGTIKSVIGSAIAEDPCEPAKLQFFHENAAPVPYWVLSTDYDNYALVYSCINLGASHAAYASIVSRQPTLPEETIKKLQGTMSSFGVGVDTLLTTNQDAAYCSAMNQKLAAALEHHHHHH", "1.B": "MFIKPGRCPKPAVQEDFDAARYLGVWYDIQRLPNKFQKGECATATYSLSPGVGFSVFNRARLANGTIKSVIGSAIAEDPCEPAKLQFFHENAAPVPYWVLSTDYDNYALVYSCINLGASHAAYASIVSRQPTLPEETIKKLQGTMSSFGVGVDTLLTTNQDAAYCSAMNQKLAAALEHHHHHH", "2.B": "MFIKPGRCPKPAVQEDFDAARYLGVWYDIQRLPNKFQKGECATATYSLSPGVGFSVFNRARLANGTIKSVIGSAIAEDPCEPAKLQFFHENAAPVPYWVLSTDYDNYALVYSCINLGASHAAYASIVSRQPTLPEETIKKLQGTMSSFGVGVDTLLTTNQDAAYCSAMNQKLAAALEHHHHHH"}, "smiles": ["C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O", "C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O", "C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O", "C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O"], "ccd_codes": ["BLA", "BLA", "BLA", "BLA"]}, "7zo2__1__2.A__2.B_2.C_2.F": {"sequences": {"2.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "1.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "3.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "4.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR"}, "smiles": ["[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1S[C@@H]1CN[C@H](CNS(N)(=O)=O)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1S[C@@H]1CN[C@H](CNS(N)(=O)=O)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1S[C@@H]1CN[C@H](CNS(N)(=O)=O)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1S[C@@H]1CN[C@H](CNS(N)(=O)=O)C1"], "ccd_codes": ["ZN2", "ZN2", "DQM", "ZN2", "ZN2", "DQM", "ZN2", "ZN2", "DQM", "ZN2", "ZN2", "DQM"]}, "5sek__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1CCc1nc(-c2ccccc2)cn1C"], "ccd_codes": ["IFY"]}, "7x7x__1__1.A__1.C": {"sequences": {"1.A": "DAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL"}, "smiles": ["O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4)CC3)cc2N1"], "ccd_codes": ["AJW"]}, "8vh9__1__1.A_1.B__1.C_1.F": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGQHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL", "1.B": "HHHHHHSSGLVPRGSHMSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGQHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL"}, "smiles": ["OCC(O)CO", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["CRY", "NDP"]}, "7z6z__1__1.A__1.H_1.I_1.J_1.O_1.Y": {"sequences": {"1.A": "LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLPQKTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEGIDLVTDEAEASKFVEEYD"}, "smiles": ["O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1", "OCCOCCO", "OCCOCCOCCO", "OCCOCCOCCO", "[Zn+2]"], "ccd_codes": ["KS8", "PEG", "PGE", "PGE", "ZN2"]}, "7puw__1__1.B__1.G_1.H": {"sequences": {"1.B": "MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ", "1.A": "MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ"}, "smiles": ["[Zn+2]", "COC(=O)c1cc(S(N)(=O)=O)c(SCCc2ccccc2)cc1Cl", "[Zn+2]", "COC(=O)c1cc(S(N)(=O)=O)c(SCCc2ccccc2)cc1Cl"], "ccd_codes": ["ZN2", "84I", "ZN2", "84I"]}, "8dk4__1__1.A__1.C": {"sequences": {"1.A": "PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.B": "AEEPSLLKKLLLAPA"}, "smiles": ["O=C(NCc1ccccc1)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(F)c1"], "ccd_codes": ["SJ9"]}, "7dyq__1__1.A__1.B_1.C": {"sequences": {"1.A": "AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQPERYDLWKRGQ"}, "smiles": ["Cc1nn2c(nc(O)c3cccnc32)c1C#N", "[Fe+3]"], "ccd_codes": ["HR0", "FE"]}, "7tzx__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(CCl)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["L3C", "HEM"]}, "7utc__1__1.C_1.D__1.LA_1.MA_1.PA": {"sequences": {"1.C": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLAPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.D": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLAPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.A": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLAPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.B": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLAPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA"}, "smiles": ["[Zn+2]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CS(C)=O"], "ccd_codes": ["ZN2", "NAP", "DMS"]}, "8qc5__1__1.B__1.E_1.F": {"sequences": {"1.B": "MGSSHHHHHHSSGMSLPTAEAVRTIRYGLIGAGHMAREHVRNLALIPGSLITAVSDPQPSSLEETVAEIGYEVTTFPDHRELLVSGLVDALVIASPNDTHLDILKDIFSNQMKLPVLVEKPVCTTAAQADELESLAAGYSAPVWVAMEYRYMPPVQELIQAAHGGKLGNVFMLSIVEHRFPFLHKVDAWNRFNERTGGTLVEKCCHFFDLMRLILQDEPTRIYASGGHDVNHMDELYEGRVSDMIDNAYVVVDFKSGRRAMLELSMFAEGSKFQERISIVGDAAKIECLIPVAASHWIEGDESEAVVEFSPRSPLGPETHEVPVDEAVLAAGAHHGSTYYEHLGYRKAILGEGPVEVTVADGLQSVRMGLAAERSIIEGRPVELLSANSAVS", "1.A": "MGSSHHHHHHSSGMSLPTAEAVRTIRYGLIGAGHMAREHVRNLALIPGSLITAVSDPQPSSLEETVAEIGYEVTTFPDHRELLVSGLVDALVIASPNDTHLDILKDIFSNQMKLPVLVEKPVCTTAAQADELESLAAGYSAPVWVAMEYRYMPPVQELIQAAHGGKLGNVFMLSIVEHRFPFLHKVDAWNRFNERTGGTLVEKCCHFFDLMRLILQDEPTRIYASGGHDVNHMDELYEGRVSDMIDNAYVVVDFKSGRRAMLELSMFAEGSKFQERISIVGDAAKIECLIPVAASHWIEGDESEAVVEFSPRSPLGPETHEVPVDEAVLAAGAHHGSTYYEHLGYRKAILGEGPVEVTVADGLQSVRMGLAAERSIIEGRPVELLSANSAVS"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC(O)(CC(=O)O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC(O)(CC(=O)O)C(=O)O"], "ccd_codes": ["NAD", "CIT", "NAD", "CIT"]}, "8qrt__1__1.B__1.F": {"sequences": {"1.B": "MKHHHHHHPMASAATESATATATLEETLAQRLRLGSLEPDGLSYKESFIVRSYEVGVNKTATVETIANLLQEVGCNHAQSVGFSTDGFATTTTMRLLRLIWVTARMHIEIYKYPAWGDVVEIETWCQEDGKIGTRRDWIIKDYSTGVVIGRATSKWVMMNQDTRRLQRVNDEVREEYLIFCPRTPRLAFPEEDSDSLKKIPKLEEPAQSSKLGLVPRRADLDMNQHVNNVTYIGWVLESIPQEIIDTHELQTITLDYRRECQHDDIVDSLSSREFGDTPQNGNHSTGRKEGECQFLHFLKLSGSGLEINRGRTQWRRLAK", "1.A": "MKHHHHHHPMASAATESATATATLEETLAQRLRLGSLEPDGLSYKESFIVRSYEVGVNKTATVETIANLLQEVGCNHAQSVGFSTDGFATTTTMRLLRLIWVTARMHIEIYKYPAWGDVVEIETWCQEDGKIGTRRDWIIKDYSTGVVIGRATSKWVMMNQDTRRLQRVNDEVREEYLIFCPRTPRLAFPEEDSDSLKKIPKLEEPAQSSKLGLVPRRADLDMNQHVNNVTYIGWVLESIPQEIIDTHELQTITLDYRRECQHDDIVDSLSSREFGDTPQNGNHSTGRKEGECQFLHFLKLSGSGLEINRGRTQWRRLAK"}, "smiles": ["Cc1ccsc1C1=NO[C@@]2(CCN(Cc3c(F)cccc3F)C2=O)C1", "Cc1ccsc1C1=NO[C@@]2(CCN(Cc3c(F)cccc3F)C2=O)C1"], "ccd_codes": ["WP2", "WP2"]}, "7knr__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "COc1cc(CCNC(=O)c2[nH]c(-c3c(F)cccc3F)nc(=O)c2O)ccc1O"], "ccd_codes": ["MN", "MN", "WTD"]}, "5seh__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2nc(N3CCOCC3)nc2c1"], "ccd_codes": ["IFI"]}, "7vdr__1__1.A__1.E_1.F_1.N": {"sequences": {"1.A": "SQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELKHKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDFCPP", "1.C": "MQPPPAQPPAPPASQLSGSQTGGSSSVKKAPHPAVTSAGTPKRVIVQASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNESGQEDKKRLLLGLDR"}, "smiles": ["CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1", "OCCOCCOCCO", "OCCO"], "ccd_codes": ["63I", "PGE", "EDO"]}, "7gkp__1__1.A_1.B__1.D_1.I_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "QYR", "DMS"]}, "8e4s__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(NCCc1ccncc1)c1[nH]c(Cc2ccccc2C(F)(F)F)nc(=O)c1O"], "ccd_codes": ["MN", "MN", "U9U"]}, "7w78__1__1.A_2.A_2.B__2.C_2.D": {"sequences": {"1.A": "MSAAPVLSITNASVVYPDGISTVTALDSANVEIFPGELVAIVGESGSGKSTLLSIAGFLQEPTSGTVTLHGAEGLDATSTRREHIGFVFQQPNLLGSLTAREQLLITDHLRGIKPRKDRADELLARVGLKGLGGRRVAQLSGGQRQRVNIARALMGNPQLLLADEPTSALDARLSKEIVELLRDVTKEFALATLMVTHDRSQLAYADRFVEMADGKALQTA", "2.A": "MSAAPVLSITNASVVYPDGISTVTALDSANVEIFPGELVAIVGESGSGKSTLLSIAGFLQEPTSGTVTLHGAEGLDATSTRREHIGFVFQQPNLLGSLTAREQLLITDHLRGIKPRKDRADELLARVGLKGLGGRRVAQLSGGQRQRVNIARALMGNPQLLLADEPTSALDARLSKEIVELLRDVTKEFALATLMVTHDRSQLAYADRFVEMADGKALQTA", "2.B": "MFLGIRDIRAAAGRFALIASVVGLITLLIVMLTGLTQGLGKQNTSAIEALAPHSVVFTTAGGSSPEFTSSEISEQQAERWKDSTPLGVSQTRIESDQNANTTAVMGLPEGTPLPDSVGGFIEQGALLPAELADFLHVRAGDHITLGGATVTVAGTVKTENYSHTPVVWVDTATWQLVSHTKAVGTVLLLNQEPTIQPQDNEVVTDLKGAFQAMPAYKSERSSLLSMQAFLYIISALVTVAFLTVWTLQRTRDIAVLAALGASKRYLLIDALGQAAIILAAGVALGAGIGALLGWLIAGSVPFSLGWVSVLGPALGIWLLGLIGATIAVRNVTKVDPQIALGATA", "1.B": "MFLGIRDIRAAAGRFALIASVVGLITLLIVMLTGLTQGLGKQNTSAIEALAPHSVVFTTAGGSSPEFTSSEISEQQAERWKDSTPLGVSQTRIESDQNANTTAVMGLPEGTPLPDSVGGFIEQGALLPAELADFLHVRAGDHITLGGATVTVAGTVKTENYSHTPVVWVDTATWQLVSHTKAVGTVLLLNQEPTIQPQDNEVVTDLKGAFQAMPAYKSERSSLLSMQAFLYIISALVTVAFLTVWTLQRTRDIAVLAALGASKRYLLIDALGQAAIILAAGVALGAGIGALLGWLIAGSVPFSLGWVSVLGPALGIWLLGLIGATIAVRNVTKVDPQIALGATA"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ANP", "MG", "ANP"]}, "5sf4__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN(C)CCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["IJD"]}, "7giq__1__1.A_1.B__1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1", "CS(C)=O"], "ccd_codes": ["QIM", "DMS"]}, "7gjd__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QM9"]}, "7xf7__1__1.A__1.B": {"sequences": {"1.A": "KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["NDG"]}, "8bji__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "DEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKCF", "1.B": "GPGSQEATPNQDGSHKTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEKSKSLIASKMYSSKGLFVKAKSSDWGPMSGFIPVDQSFAKASARRDLEKFNEYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTATNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTADYDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQALYEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMADNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQQVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLGLTESSKLNGLGERQTMSPAQNSDVNTWARVDVSPPPPPGGAGWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8htg__1__1.A__1.F_1.G": {"sequences": {"1.A": "MHHHHHHLEVLFQGPGSLGNSSKTAEDQGVDEKERREANKKIEKQLQKERLAYKATHRLLLLGAGESGKSTIVKQMRILHVNGFNPEEKKQKILDIRKNVKDAIVTIVSAMSTIIPPVPLANPENQFRSDYIKSIAPITDFEYSQEFFDHVKKLWDDEGVKACFERSNEYQLIDCAQYFLERIDSVSLVDYTPTDQDLLRCRVLTSGIFETRFQVDKVNFHMFDVGGQRDERRKWIQCFNDVTAIIYVAACSSYNMVIREDNNTNRLRESLDLFESIWNNRWLRTISIILFLNKQDMLAEKVLAGKSKIEDYFPEYANYTVPEDATPDAGEDPKVTRAKFFIRDLFLRISTATGDGKHYCYPHFTCAVDTENIRRVFNDCRDIIQRMHLKQYELL"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "GSP"]}, "7txh__1__1.A__1.G_1.H_1.I": {"sequences": {"1.A": "GPMATSAVPSDNLPTYKLVVVGDGGVGKSALTIQFFQKIFVPDYDPTIEDSYLKHTEIDNQWAILDVLDTAGREEFSAMREQYMRTGDGFLIVYSVTDKASFEHVDRFHQLILRVKDRESFPMILVANKVDLMHLRKITREQGKEMATKHNIPYIETSAKDPPLNVDKAFHDLVRVIRQQ", "1.B": "GPGTRKKSSNAEVIKELNKCREENSMRLDLSKRSIHILPSSIKELTQLTELYLYSNKLQSLPAEVGCLVNLMTLALSENSLTSLPDSLDNLKKLRILDLRHNKLREIPSVVYRLDSLTTLYLRFNRITTVEKDIKNLSKLSMLSIRENKIKQLPAEIGELCNLITLDVAHNQLEHLPKEIGNCTQITNLDLQHNELLDLPDTIGNLSSLSRLGLRYNRLSAIPRSLAKCSALEELNLENNNISTLPESLLSSLVKLNSLTLARNCFQLYPVGGPSQFSTIYSLNMEHNRINKIPFGIFSRAKVLSKLNMKDNQLTSLPLDFGTWTSMVELNLATNQLTKIPEDVSGLVSLEVLILSNNLLKKLPHGLGNLRKLRELDLEENKLESLPNEIAYLKDLQKLVLTNNQLTTLPRGIGHLTNLTHLGLGENLLTHLPEEIGTLENLEELYLNDNPNLHSLPFELALCSKLSIMSIENCPLSHLPPQIVAGGPSFIIQFLKMQGPYRAMV", "1.C": "SNALNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPAD"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "OCC(O)CO"], "ccd_codes": ["GNP", "MG", "CRY"]}, "8fs2__1__1.A__1.K": {"sequences": {"1.A": "MDDISQDNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVVNDLDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNINKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIRKWYELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKEEYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFRDNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI"}, "smiles": ["[H]/N=C(/NCCCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC1CCCCC1"], "ccd_codes": ["YB5"]}, "5se9__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccc(OCc3nc(-c4ccccc4)cn3C)nn2c1C"], "ccd_codes": ["ID9"]}, "7ay9__1__1.A__1.I": {"sequences": {"1.A": "MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSHHHHHH"}, "smiles": ["N#Cc1cnn2c(NC3CC3)cc(-c3nnn(CCN4CCCCC4)c3-c3ccc(=O)[nH]c3)nc12"], "ccd_codes": ["S92"]}, "8bt2__1__1.A__1.M": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["CC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F"], "ccd_codes": ["RG0"]}, "7zo3__1__2.A__2.B_2.C_2.G": {"sequences": {"2.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "1.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "3.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "4.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR"}, "smiles": ["[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1SC1CN(C2=NCCS2)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1SC1CN(C2=NCCS2)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1SC1CN(C2=NCCS2)C1", "[Zn+2]", "[Zn+2]", "C[C@@H]1[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C(C(=O)O)[C@H]1SC1CN(C2=NCCS2)C1"], "ccd_codes": ["ZN2", "ZN2", "JNQ", "ZN2", "ZN2", "JNQ", "ZN2", "ZN2", "JNQ", "ZN2", "ZN2", "JNQ"]}, "7uoh__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cn1ncc(-c2cc([C@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["NXF", "MTA"]}, "8b43__1__1.A__1.H_1.I_1.J_1.K_1.L": {"sequences": {"1.A": "MTATAVVLRNAPSSLDFPRASRLSRSVRAALLSLAMAAGAAPLCASAAEAAAEQARPYAIPAGQLGDVLNRFAREAGITLSATPAQTGGYSSQGLRGSFTVQQGLARLLADTPLEAEDQGDGSFVLREAPAKDGDVLNMQAVEVFALGNNLGSTDGYLATHSQIATKTSKPLLETSQTVSVITREQIDDTASKTVQQAMRYTPGIFTGQVGASNRYDYVVMRGFADNSVDNIYLDGLKAMGDSGTFSSMQVDPYFLERIDVLKGPSSVLYGRSLPGGLVALTSKKPLYEDYRQITGSIGNMGQKEMGFDFSGPLDEEKRIAYRLIGLGKGSDTQFDHVKEERYAIAPTLAIDFSDDTTLTLQGYLQHDPNGGYHGGVPADGTLSHHNGRHISREFFDGEPSKDDFDRTQRMFGYQLEHRIDDVWSARQNFRYLDSDVDLSQVYAYGWSASEPNKLNRYFSGAREHLQAYIVDNMLQAEFATGAARHTLLTGLDYQRRRTVVDWRSGSASALDAFNPVYGDDAISYFPDDNHTRRLEQTGVYLQDLIDIDQWRFSLGLRQDWVSVTDKNRSTGSKADDDWEKFTGRIGALYLFDNGLAPYVSYSESFNPNAYSDASGTPLAPTEGKQWELGLKFQAPGSNSFYTASLFHITQENVASKEPQDNFYTSVGEVRSQGLELEAHTQLSDNLKLLGSYTYTDITYTKSLDGNQGHTPNQAPKHMASLWADYAFDAGPLSGLSIGGGARYVGETWADKENTLRVPDYTLVDARIGYDLGKLGLKGLDVSLNANNLLDKDYVASCYSLDFCYFGEKRNVTATVNYQF"}, "smiles": ["[Fe+3]", "[Fe+3]", "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1", "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1", "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1"], "ccd_codes": ["FE", "FE", "OX8", "OX8", "OX8"]}, "5sf7__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc2c(=O)n(C)c3c(C)nc(-c4ccccc4Cl)n3c2c1"], "ccd_codes": ["IJN"]}, "7pcm__1__1.A_1.B__1.F_1.I_1.J_1.K": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["CC(C)CC/C(O)=C(/O)C(=O)O", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["7I3", "NAI", "MG", "MG"]}, "8paf__1__1.A_1.B__1.C": {"sequences": {"1.A": "MADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG", "1.B": "MADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nccn12"], "ccd_codes": ["XKK"]}, "8plx__1__2.B__2.F": {"sequences": {"2.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NC(=O)N1CCN(c2ccc(F)cc2)CC1"], "ccd_codes": ["FAD", "O1M", "FAD", "O1M"]}, "7rn4__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1"], "ccd_codes": ["H69"]}, "8cex__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["Cc1ccc(CNC(=O)c2ccc(F)nc2)cc1"], "ccd_codes": ["UG0"]}, "7gav__1__1.A_1.B__1.E_1.I_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "KFU", "DMS"]}, "7x3m__1__1.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC[C@@H](C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1"], "ccd_codes": ["NAP", "8IH"]}, "7x5y__1__2.A__2.B_2.C_2.E": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "CC1C[C@@H](O)C([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1", "C[C@H](O)CC(C)(C)O", "[Co+2]", "CC1C[C@@H](O)C([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["CO", "HZS", "MPD", "CO", "HZS", "MPD"]}, "7grr__1__1.A__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(O)c1cncc(C#CCC2CCCCC2)c1"], "ccd_codes": ["Y0O"]}, "8am2__1__1.A__1.D": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["C[N+](C)(C)CC(=O)N/N=C/c1cc(CNNC(=O)C[N+](C)(C)C)nc(-c2ccccc2)n1"], "ccd_codes": ["N0C"]}, "7xub__1__1.A__1.H": {"sequences": {"1.A": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD", "1.B": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["SFG", "I6L", "SFG"]}, "8fm8__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCc1c(F)c(F)c(F)c(F)c1F"], "ccd_codes": ["Y1T"]}, "7ziy__1__1.A__1.C": {"sequences": {"1.A": "GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI"}, "smiles": ["CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCNS(=O)(=O)C(F)(F)F)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1"], "ccd_codes": ["IYI"]}, "7xaa__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT", "1.B": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT"}, "smiles": ["[Zn+2]", "[Mg+2]", "COc1c(O)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4", "[Zn+2]", "[Mg+2]", "COc1c(O)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4"], "ccd_codes": ["ZN2", "MG", "AQL", "ZN2", "MG", "AQL"]}, "7fwe__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["C[C@@H](CC(=O)O)Sc1ccc(Cl)cc1"], "ccd_codes": ["MF9"]}, "8ug3__1__1.A_1.B__1.C": {"sequences": {"1.A": "MSLGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV", "1.B": "MSLGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV"}, "smiles": ["C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCNCC3)c2)cc(C(F)(F)F)n1"], "ccd_codes": ["WRE"]}, "7du9__1__1.A_1.B__1.D": {"sequences": {"1.A": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR", "1.B": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR"}, "smiles": ["COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1"], "ccd_codes": ["Q4J"]}, "8jdb__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CCCCCC[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "UIT"]}, "7ma8__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1"], "ccd_codes": ["F53"]}, "7uep__1__1.A_2.A__2.B_2.C_2.D_2.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "OCCO", "C[C@@H]1CN(c2ccc(Cl)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1"], "ccd_codes": ["ANP", "MG", "EDO", "Y93"]}, "7gft__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccccc1OCCNC(=O)c1cncc2ccccc12"], "ccd_codes": ["OIX"]}, "6x4l__1__1.A_2.A__2.B_2.C_2.D_2.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["CC(C)c1ccc(CC(=O)N2CCN(c3cnc(Cl)cn3)CC2)cc1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "OCCO"], "ccd_codes": ["UOS", "ANP", "MG", "EDO"]}, "8ho6__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSQGSMSLVGSNLHVFTIAELRAVTRDFSMTNFIGEGGFGPVYKGYVHDKTKPGLAAQTVAVKLLDLEGGQGHTEWQTEVFFLGQLRHPHLVKLIGYCYEDEHRLLVYEFMTRGSLEKHLFKKYAASLPWSTRLKIAIGAAKGLAFLHEAEKPVIYRDFKTSNILLDSDYKAKLSDFGLAKDGPEDDETHVSTRVMGTQGYAAPEYIMTGHLTAKSDVYGYGVVLLELLSGRKAVDKTRPPREQSLVEWARPYLTDARRLDRVMDPSLAGQYSTRAAHKAAAVAHQCVALNPKSRPHMSAVVDALEPLLALDDCIVG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "7m0n__1__1.B__1.J_1.M_1.N": {"sequences": {"1.B": "MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELALVPR", "1.A": "MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELALVPR", "1.C": "MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELALVPR", "1.D": "MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAELALVPR"}, "smiles": ["Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["RLT", "MN", "MN"]}, "8ae8__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSLKVYNSIFDQAYEIDPIPYFNFLRKHDPVHYEESIDAYFVSKYKDVKYILKNNDIFNTKTLAKRAEPVMKDRVLAQMSGQEHKSKKKAILKGMTGKYLENLMPILEKRTNDIINKHIEKKEIDIVNDFGKVFAVQSSMDLLGINLENYEKIREWHNGIAKFITSFNLNDEEIKYSLECSDKLENYLMPLIKDRKKSTKDDLISILLEYKNDENSISDTEILALSLNVLLAATEPVDKTLAYLFYNLLKNPEQFESVKNNPKLIKNAIIETLRYNSPVQLIPRQVSKPFIFNNTELQAGDTVICMIGSANRDPEAYSNPDEFNIHRSSDNKSPFTSHSQNLSFGTGVHTCVGASFSLIQLEMVAILLLKRLKNIKLKTMEITEHGIYTRGPKSMVISFD"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "NCc1ccc2[nH]ccc2c1"], "ccd_codes": ["HEM", "LUU"]}, "7tzw__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(Cl)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["174", "HEM"]}, "7dva__1__1.A__1.C_1.E": {"sequences": {"1.A": "MQEIALTPQPAHLTVKDGRFEFGNQLKAKVTPYQGDSIRMVFESFKKELQEATGIKVSSTQKEAKARIILDLNPQLPAEAYKLNVSKKQVRIEASRPAGFYYALQTLKQLMPRNVMAGVATSDHSQWSLPSVEIEDAPRFEWRGFMLDEGRHFFGKDEIKRVIDMMAIYKMNRFHWHLTEDQGWRIEIKKYPKLTETGAWRNSKVLAYGDVKPDGERYGGFYTQKDIKEIVAYAKKKFIEIIPEIDIPGHSQAAVAAYPEFLACDPRDKHEVWLQQGISTDVINVANPKAMQFAKEVIDELTELFPFNYIHLGGDECPTRKWQKNDECKKLLSEIGSSNFRDLQIYFYKQLKDYIATKPADQQRQLIFWNEVLHGNTSILGNDITIMAWIGANAAAKQAAKQGMNTILSPQIPYYINRKQSKLPTEPMSQGHGTETVEAVYNYQPLKDVDAALQPYYKGVQANFWTEWVTEPSVLEYLMLPRLAAVAEAGWTPQEKRNYEDFKERIRKDAELYDLKGWNYGKHIMKLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O", "OCC(O)CO"], "ccd_codes": ["NGS", "CRY"]}, "8fh7__1__1.A__1.B_1.C": {"sequences": {"1.A": "MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)Cc1nn(Cc2nc3cc(Cl)ccc3s2)c(=O)c2nccnc12"], "ccd_codes": ["NAP", "XY0"]}, "8f9n__1__1.A__1.B_1.C": {"sequences": {"1.A": "MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKAGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)N=O"], "ccd_codes": ["HEM", "XEP"]}, "8v4a__1__1.C_1.D__1.M": {"sequences": {"1.C": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.D": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.A": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.B": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE"}, "smiles": ["CCSCC/C(=N\\C=C1\\C(COP(=O)(O)O)=CNC(C)=C1O)C(=O)O"], "ccd_codes": ["YAR"]}, "7udq__1__1.A__1.C": {"sequences": {"1.A": "SSEANAERIVRTLCKVRGAALKLGQMLSIQDDAFINPHLAKIFERVRQSADFMPLKQMMKTLNNDLGPNWRDKLEYFEERPFAAASIGQVHLARMKGGREVAMKIQYPGVAQSINSDVNNLMAVLNMSNMLPEGLFPEHLIDVLRRELALECDYQREAACARKFRDLLKGHPFFYVPEIVDELCSPHVLTTELVSGFPLDQAEGLSQEIRNEICYNILVLCLRELFEFHFMQTDPNWSNFFYDPQQHKVALLDFGATREYDRSFTDLYIQIIRAAADRDRETVRAKSIEMKFLTGYEVKVMEDAHLDAILILGEAFASDEPFDFGTQSTTEKIHNLIPVMLRHRLVPPPEETYSLHRKMGGSFLICSKLKARFPCKAMFEEAYSNYCKRQAQQ"}, "smiles": ["COc1cc(Nc2ccnc3cc(C#N)ccc23)cc(OC)c1OC"], "ccd_codes": ["MVS"]}, "7s7t__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHGAQPARSANDTVVVGSINFTEGIIVANMVAEMIEAHTDLKVVRKLNLGGENVNFEAIKRGGANNGIDIYVEYTGHGLVDILGFPEPNVYITADKQKNGIKANFKIRHNMEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPNEKRDHMVLLEFVTAAGITLGMDELYKGGTGGSMSKGEELFTGVVPILVELDGGVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLXVQCFSRYPDHMKQHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFPPPSSTDPEGAYETVKKEYKRKWNIVWLKPLGFNNTYTLTVKDELAKQYNLKTFSDLAKISDKLILGATMFFLEGPDGYPGLQKLYNFKFKHTKSMDMGIRYTAIDNNEVQVIDAWATDGLLVSHKLKILEDDKAFFPPYYAAPIIRQDVLDKHPELKDVLNKLANQISLEEMQKLNYKVDGEGQDPAKVAKEFLKEKGLILQVD"}, "smiles": ["c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1"], "ccd_codes": ["QMR"]}, "7er2__1__1.A__1.B": {"sequences": {"1.A": "GAMGGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1"], "ccd_codes": ["JAU"]}, "7sxj__1__1.A__1.C": {"sequences": {"1.A": "GGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR", "1.B": "EPQKFAEELIHRLEAVQ"}, "smiles": ["CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21"], "ccd_codes": ["6VL"]}, "7gc4__1__1.A_2.A__1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1", "CS(C)=O"], "ccd_codes": ["L83", "DMS"]}, "5sau__1__1.A__1.B": {"sequences": {"1.A": "PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH"}, "smiles": ["Nc1ccc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1"], "ccd_codes": ["1IF"]}, "8dju__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAKSYPTVSAEYSEAVEKARQKLRALIAEKSCAPLMLRLAWHSAGTFDVSSRTGGPFGTMKNPAELAHGANAGLDIAVRLLEPIKEEFPILSYADFYQLAGVVAVEVTGGPQIPFHPGREDKPQPPPEGRLPDATKGSDHLRQVFGKQMGLSDQDIVALSGGHTLGRCHKERSGFEGAWTSNPLVFDNSYFKELLSGDKEGLLQLPSDKALLSDPAFRPLVDKYAADEKAFFEDYKEAHLKLSELGFADA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O"], "ccd_codes": ["HEM", "SIV"]}, "7sgk__1__1.A__1.B_1.C": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["CN(CCCC(=O)NO)CCNC(=O)c1ccccc1", "[Zn+2]"], "ccd_codes": ["9A9", "ZN2"]}, "8opv__1__1.B__1.Q": {"sequences": {"1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1"], "ccd_codes": ["STL", "STL", "STL", "STL"]}, "7ly6__1__1.A_2.A__1.B_1.C_1.D": {"sequences": {"1.A": "GAMGEQIFYWSPAKHWRMSDEGVVIGESTYTGMILEWFPEFYFFAQTGVTINRLLERFSSGSEKEANEILELLIQDRVLVEGILPPREVFSPQEGLFVNPYSEQIRYSKEALDYYVSEQLNRTHAACRSTKIQLETSGALPDIIQKRRSCRRFDMKTPVSFATFSNLLSSLKQRKEDKILYNYASAGGLYPIDVFVYVKPRRVEGVKAGFYYFNPADHSLVLVNNIDQVIKDDHELINQDIFAQSAFSVYLVYNARASMPKYGAAGYFYACIEAGIITATLNMVAEDLNVGLCSIGHMNFEEIQTFLKLEDHQVILHAIEGGLKIDGAAAENLYFQ", "2.A": "GAMGEQIFYWSPAKHWRMSDEGVVIGESTYTGMILEWFPEFYFFAQTGVTINRLLERFSSGSEKEANEILELLIQDRVLVEGILPPREVFSPQEGLFVNPYSEQIRYSKEALDYYVSEQLNRTHAACRSTKIQLETSGALPDIIQKRRSCRRFDMKTPVSFATFSNLLSSLKQRKEDKILYNYASAGGLYPIDVFVYVKPRRVEGVKAGFYYFNPADHSLVLVNNIDQVIKDDHELINQDIFAQSAFSVYLVYNARASMPKYGAAGYFYACIEAGIITATLNMVAEDLNVGLCSIGHMNFEEIQTFLKLEDHQVILHAIEGGLKIDGAAAENLYFQ"}, "smiles": ["NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=P([O-])([O-])[O-]"], "ccd_codes": ["GLY", "FMN", "PO4"]}, "8du8__1__1.A__1.C": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CCCN1CC(Oc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1"], "ccd_codes": ["TS7"]}, "7fw3__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)[C@H]1CCCc2ccc(-c3ccc(Cl)cc3)cc21"], "ccd_codes": ["KL3"]}, "7lr9__1__1.A__1.C": {"sequences": {"1.A": "ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCGSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNPTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG"}, "smiles": ["[H]/N=C/NCCSC1=C(C(=O)O)N[C@@H]([C@H](C(=O)O)[C@@H](C)O)C1"], "ccd_codes": ["8YF"]}, "8q2w__1__1.A__1.C": {"sequences": {"1.A": "GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH"}, "smiles": ["CNc1nc(Cl)nc2c1ncn2CC1CCCCC1"], "ccd_codes": ["IUZ"]}, "7xk9__1__1.A__1.C": {"sequences": {"1.A": "DYKDDDDAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKFALKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLK"}, "smiles": ["CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O"], "ccd_codes": ["GJ6"]}, "7ueo__1__1.A_2.A__2.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["N#Cc1ccc(N2CCN(C(=O)Cc3ccc(C4CC4)cc3F)CC2)nn1"], "ccd_codes": ["Y90"]}, "8qmx__1__1.A__1.C_1.D_1.F": {"sequences": {"1.A": "HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQGTFICSGGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQDPVVGYTDYPFLQGNGSNGPLSRL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1", "NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1"], "ccd_codes": ["FMN", "5J8", "5J8"]}, "7gma__1__1.A_1.B__1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1"], "ccd_codes": ["R2X"]}, "7phj__1__1.A__1.B_1.C": {"sequences": {"1.A": "MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA"}, "smiles": ["[Zn+2]", "CC(C)C(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2)C[C@@H]1C(=O)NCc1ccc(C#Cc2ccccc2)cc1"], "ccd_codes": ["ZN2", "7PX"]}, "7u8v__1__1.A__1.C": {"sequences": {"1.A": "PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNLGTIARSGSKAFLDALQNQAEASSKIIGQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMFDVSRELGSSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET"}, "smiles": ["O=C(c1ccc(O)c(C(=O)n2cc3ccccc3c2)c1)n1cc2ccccc2c1"], "ccd_codes": ["UJS"]}, "7vl0__1__1.A__1.C": {"sequences": {"1.A": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK", "1.B": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK"}, "smiles": ["O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", "O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"], "ccd_codes": ["PNG", "PNG"]}, "7sqe__1__1.A__1.D": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["C[C@H](c1cccc2ccccc12)N(C)Cc1c[nH]c2ccccc12"], "ccd_codes": ["JWX"]}, "7git__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1"], "ccd_codes": ["DMS", "QIT"]}, "8r0i__1__1.A_2.A__1.D": {"sequences": {"1.A": "GHMASMSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFAD", "2.A": "GHMASMSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFAD"}, "smiles": ["Cc1c(NC(=O)c2cccc(N)c2)c(=O)n(-c2ccccc2)n1C"], "ccd_codes": ["XG7"]}, "8v4p__1__1.A__1.L": {"sequences": {"1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["C=CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C=CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C=CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["WPO", "WPO", "WPO"]}, "7tgk__1__1.A__1.Q_1.R_1.S": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSLTDAVAHLSPERWEEANRLLVRKALAEFAHERLFTPEPADGQDGRYVVRSDDGLTSYRFTAVRRALDHWQVDAGSITRTRDGAELPLAALDFFIELRHTLGLSDEILPVYLEEISSTLSGTCYKLTKPQVTAAGLLEGGFQALESGMTEGHPCFVANNGRLGFGVDEYLAYAPETAHPVRLVWLAAHRSRAAFTAGAGIDYASFVRQELGEETVERFDGVLRGRGLDPADYLLIPVHPWQWWNKLSVTFAAEVARQNLVCLGESDDEYLAQQSIRTFFNATHPEKHYVKTALSVLNMGFMRGLSAAYMEATPAINDWLDRLIDNDPVLKSTGLSIIRERAAVGYRHLEYEAATDRYSPYRKMLAALWRESPVPALRDGESLTTMAALVHVDHEGRSVAGELIARSGLAPTAWLRHYLRAYYTPLLHSFYAYDLAFMPHGENTILVLKDGVVQRAVYKDIAEEIVVMDPDAVLPPEVRRVRAEVPEDMKLLSIFTDVFDCFFRFLAAGLATEEVLAEDDFWRTVAEVTREYQEAHPELDDRFRQYDLFAPEFALSCLNRLQLRDNRQMVDLADPSAALQLVGTLRNPLAGL", "1.E": "MGSSHHHHHHSSGLVPRGSHMSLTDAVAHLSPERWEEANRLLVRKALAEFAHERLFTPEPADGQDGRYVVRSDDGLTSYRFTAVRRALDHWQVDAGSITRTRDGAELPLAALDFFIELRHTLGLSDEILPVYLEEISSTLSGTCYKLTKPQVTAAGLLEGGFQALESGMTEGHPCFVANNGRLGFGVDEYLAYAPETAHPVRLVWLAAHRSRAAFTAGAGIDYASFVRQELGEETVERFDGVLRGRGLDPADYLLIPVHPWQWWNKLSVTFAAEVARQNLVCLGESDDEYLAQQSIRTFFNATHPEKHYVKTALSVLNMGFMRGLSAAYMEATPAINDWLDRLIDNDPVLKSTGLSIIRERAAVGYRHLEYEAATDRYSPYRKMLAALWRESPVPALRDGESLTTMAALVHVDHEGRSVAGELIARSGLAPTAWLRHYLRAYYTPLLHSFYAYDLAFMPHGENTILVLKDGVVQRAVYKDIAEEIVVMDPDAVLPPEVRRVRAEVPEDMKLLSIFTDVFDCFFRFLAAGLATEEVLAEDDFWRTVAEVTREYQEAHPELDDRFRQYDLFAPEFALSCLNRLQLRDNRQMVDLADPSAALQLVGTLRNPLAGL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "MG", "ATP", "MG", "MG"]}, "7gl5__1__1.A_1.B__1.D_1.I_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "R5O", "DMS"]}, "7dxl__1__1.A__1.C": {"sequences": {"1.A": "SSEELQNKLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVMRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPDV"}, "smiles": ["N#Cc1cccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)c1"], "ccd_codes": ["E56"]}, "8b6m__1__1.A_1.B__1.E": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK", "1.B": "MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["COc1ccccc1NC(=O)c1ccc(NC(=O)N(CCc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1"], "ccd_codes": ["OY6"]}, "5scm__1__1.A__1.F_1.G_1.H_1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["OCCO", "OCCO", "CCOC(=O)CCc1ccccc1OCCCOc1c(N)nc(N)nc1CC", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["EDO", "EDO", "GHU", "NAP"]}, "5sdh__1__1.A_1.B__1.F": {"sequences": {"1.A": "MDEGMWLMQQLGRKYAQMKERGLKMKEYDLYNPNGTSLKDAVVLFDGGCTGEVVSDRGLVLTNHHCGYDMIQAHSTLEHNYLENGFWAMREADELPNKDISVVFIDKIEDVTDYVKKELKAIKDPNSMDYLSPKYLQKLADKKAGKNFSAKNPGLSVEIKAFYGGNLYLMFTKKTYTDVRLVGAPPSSIGKFGADTDNWIWPRHTGDFSIFRIYADKNGNPAPYSEDNVPLKPKRFFNISLGGVQENDYAMIMGFPGTTHRYFTASEVDEWKSIDNDIRIRMRDIRQGVMLREMLADPQIKIMYSAKYAASQNAYKRAIGANWAIKTRGLRQNKQAMQDRLIAWGAKQGTPRYEEAVHEIDATVAKRADLRRRYWMIEEGIIRGIEFARSPIPTEDETKALQGNDASARKEAIDKIRTRYSKFANKDYSAEVDKKVAVAMLTEYLKEIPYENLPLHLRLVKDRFAGDVQAYVDDIFARSVFGSEAQFDAFAAVPSVEKLAEDPMVLFASSVFDEYRKLYNELRPYDDPILRAQRTYIAGLLEMDGDQDQFPDANLTLRFTYGQVKGYSPRDNVYYGHQTTLDGVMEKEDPDNWEFVVDPKLKAVYERKDFGRYADRSGRMPVAFCATTHTTGGNSGSPVMNANGELIGLNFDRNWEGVGGDIQYLADYQRSIIVDIRYVLLVIDKVGGCQRLLDEMNIVPAHHHHHH", "1.B": "MDEGMWLMQQLGRKYAQMKERGLKMKEYDLYNPNGTSLKDAVVLFDGGCTGEVVSDRGLVLTNHHCGYDMIQAHSTLEHNYLENGFWAMREADELPNKDISVVFIDKIEDVTDYVKKELKAIKDPNSMDYLSPKYLQKLADKKAGKNFSAKNPGLSVEIKAFYGGNLYLMFTKKTYTDVRLVGAPPSSIGKFGADTDNWIWPRHTGDFSIFRIYADKNGNPAPYSEDNVPLKPKRFFNISLGGVQENDYAMIMGFPGTTHRYFTASEVDEWKSIDNDIRIRMRDIRQGVMLREMLADPQIKIMYSAKYAASQNAYKRAIGANWAIKTRGLRQNKQAMQDRLIAWGAKQGTPRYEEAVHEIDATVAKRADLRRRYWMIEEGIIRGIEFARSPIPTEDETKALQGNDASARKEAIDKIRTRYSKFANKDYSAEVDKKVAVAMLTEYLKEIPYENLPLHLRLVKDRFAGDVQAYVDDIFARSVFGSEAQFDAFAAVPSVEKLAEDPMVLFASSVFDEYRKLYNELRPYDDPILRAQRTYIAGLLEMDGDQDQFPDANLTLRFTYGQVKGYSPRDNVYYGHQTTLDGVMEKEDPDNWEFVVDPKLKAVYERKDFGRYADRSGRMPVAFCATTHTTGGNSGSPVMNANGELIGLNFDRNWEGVGGDIQYLADYQRSIIVDIRYVLLVIDKVGGCQRLLDEMNIVPAHHHHHH"}, "smiles": ["COc1cccc(CN2CCC(C(N)=O)CC2)c1"], "ccd_codes": ["I81"]}, "7omr__1__1.A__1.B": {"sequences": {"1.A": "MTSKVYDPEQRKRMITGPQWWARCKQMNVLDSFINYYDSEKHAENAVIFLHGNATSSYLWRHVVPHIEPVARCIIPDLIGMGKSGKSGNGSYRLLDHYKYLTAWFELLNLPKKIIFVGHDWGAALAFHYAYEHQDRIKAIVHMESVVDVIESWDEWPDIEEAIALIKSEEGEKMVLENNFFVETVLPSKIMRKLEPEEFAAYLEPFKEKGEVRRPTLSWPREIPLVKGGKPDVVQIVRNYNAYLRASDDLPKLFIESDPGFFSNAIVEGAKKFPNTEFVKVKGLHFLQEDAPDEMGKYIKSFVERVLKNEQHHHHHH"}, "smiles": ["O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1"], "ccd_codes": ["CEI"]}, "7s3x__1__1.A_1.B__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Nc1ccc2c(n1)CC(OCc1cccc(CNCc3ccccn3)c1)=CC2", "CC(=O)[O-]"], "ccd_codes": ["HEM", "BH4", "88H", "ACT"]}, "7gly__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["RDX"]}, "7gmj__1__1.A_1.B__1.E_1.J_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CS(C)=O", "O=C1N(c2cncc3ccccc23)CC[C@]12CCOc1ccc(Cl)cc12"], "ccd_codes": ["DMS", "DMS", "RKC"]}, "8bsg__1__1.A__1.B": {"sequences": {"1.A": "EAHKSEIAHRFNDVGEEHFIGLVLITFSQYLQKCPYEEHAKLVKEVTDLAKACVADESAANCDKSLHDIFGDKICALPSLRDTYGDVADCCEKKEPERNECFLHHKDDKPDLPPFARPEADVLCKAFHDDEKAFFGHYLYEVARRHPYFYAPELLYYAQKYKAILTECCEAADKGACLTPKLDALKEKALISAAQERLRCASIQKFGDRAYKAWALVRLSQRFPKADFTDISKIVTDLTKVHKECCHGDLLECADDRADLAKYMCEHQETISSHLKECCDKPILEKAHCIYGLHNDETPAGLPAVAEEFVEDKDVCKNYEEAKDLFLGKFLYEYSRRHPDYSVVLLLRLGKAYEATLKKCCATDDPHACYAKVLDEFQPLVDEPKNLVKQNCELYEQLGDYNFQNALLVRYTKKVPQVSTPTLVEISRSLGKVGSKCCKHPEAERLPCVEDYLSVVLNRLCVLHEKTPVSEKVTKCCSESLVDRRPCFSALGPDETYVPKEFNAETFTFHADICTLPETERKIKKQTALVELVKHKPHATNDQLKTVVGEFTALLDKCCSAEDKEACFAVEGPKLVESSKATLG"}, "smiles": ["O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl"], "ccd_codes": ["DIF"]}, "8gen__1__2.A_3.A__3.B": {"sequences": {"2.A": "SNAMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPASYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLNGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKANMMSGMMGGMGAGASDKPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYNVEIKGKDYNNITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLNRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSAIPEFGYKTK", "3.A": "SNAMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPASYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLNGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKANMMSGMMGGMGAGASDKPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYNVEIKGKDYNNITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLNRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSAIPEFGYKTK", "1.A": "SNAMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPASYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLNGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKANMMSGMMGGMGAGASDKPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYNVEIKGKDYNNITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLNRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSAIPEFGYKTK", "4.A": "SNAMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPASYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLNGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKANMMSGMMGGMGAGASDKPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYNVEIKGKDYNNITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLNRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSAIPEFGYKTK"}, "smiles": ["O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["I9G", "I9G", "I9G", "I9G"]}, "7t0c__1__1.A_1.B__1.VA": {"sequences": {"1.A": "MGSSHHHHHHSQDLMVTSTYIPMSQRRSWADVKPIMQDDGPNPVVPIMYSEEYKDAMDYFRAIAAKEEKSERALELTEIIVRMNPAHYTVWQYRFSLLTSLNKSLEDELRLMNEFAVQNLKSYQVWHHRLLLLDRISPQDPVSEIEYIHGSLLPDPKNYHTWAYLHWLYSHFSTLGRISEAQWGSELDWCNEMLRVDGRNNSAWGWRWYLRVSRPGAETSSRSLQDELIYILKSIHLIPHNVSAWNYLRGFLKHFSLPLVPILPAILPYTASKLNPDIETVEAFGFPMPSDPLPEDTPLPVPLALEYLADSFIEQNRVDDAAKVFEKLSSEYDQMRAGYWEFRRRECAE", "1.B": "MATEFTPSVYSLVSKPLPSNSRPSATLDEQAETEDLISQLFDLTADPNALVSEHGKRYSGLRKQEHTQFLASSFFQLPGKFVSLDASRPWLVFWTVHSLDLLGVALDQGTKDRVVSTLLHFLSPKGGFGGGPANSQIPHLLPTYASVCSLAIAGNDSSTGGWKDLAAARQSIYEFFMRCKRPDGGFVVCEGGEVDVRGTYCLLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSVVPSTSAFPTSEPSCRVSMAEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGGGFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVKKSRIEVFEEEKEGDWEDVPPIPPIFNRVALQEFTLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVSSNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGGEIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQEN"}, "smiles": ["O=S(=O)(O)C[C@H](O)CNC1CCCCC1"], "ccd_codes": ["3FX"]}, "7tzm__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(I)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["KZ6", "HEM"]}, "8qk2__1__1.A__1.D": {"sequences": {"1.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH", "2.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH"}, "smiles": ["Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)n1", "Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)n1"], "ccd_codes": ["VTF", "VTF"]}, "8x35__1__1.A_1.B__1.C_1.D_1.E": {"sequences": {"1.A": "GTMSSLVLQCWKLSSPSLILQQNTSISMGAFKGIHKLQIPNSPLTVSARGLNKISCSLNLQTEKLCYEDNDNDLDEELMPKHIALIMDGNRRWAKDKGLEVYEGHKHIIPKLKEICDISSKLGIQIITAFAFSTENWKRSKEEVDFLLQMFEEIYDEFSRSGVRVSIIGCKSDLPMTLQKCIALTEETTKGNKGLHLVIALNYGGYYDILQATKSIVNKAMNGLLDVEDINKNLFDQELESKCPNPDLLIRTGGEQRVSNFLLWQLAYTEFYFTNTLFPDFGEEDLKEAIMNFQQRHRRFGGHTY", "1.B": "GTMSSLVLQCWKLSSPSLILQQNTSISMGAFKGIHKLQIPNSPLTVSARGLNKISCSLNLQTEKLCYEDNDNDLDEELMPKHIALIMDGNRRWAKDKGLEVYEGHKHIIPKLKEICDISSKLGIQIITAFAFSTENWKRSKEEVDFLLQMFEEIYDEFSRSGVRVSIIGCKSDLPMTLQKCIALTEETTKGNKGLHLVIALNYGGYYDILQATKSIVNKAMNGLLDVEDINKNLFDQELESKCPNPDLLIRTGGEQRVSNFLLWQLAYTEFYFTNTLFPDFGEEDLKEAIMNFQQRHRRFGGHTY"}, "smiles": ["[Mg+2]", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCS[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["MG", "IPE", "DST"]}, "8y33__1__1.A__1.B": {"sequences": {"1.A": "GRGSEDFQYAIDMFKKFIEEAAASMGPEAVKYAKEFLKLLKEYHKNGINNRLLKIALLLLRNQKKIVDKASQDLWRRHPELIAPGGIAFSQRDRALCLRDYGWFLILIVMCLVSGDKGPIEKIGLKCIREMYNSLGVVPAMMESIRCLKEASLSLLDEEDANETAPYFDYIIKAMSLEHHHHHH"}, "smiles": ["C=CC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O"], "ccd_codes": ["V8U"]}, "7qg1__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHHENLYFQGENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1"], "ccd_codes": ["B8I"]}, "7gdm__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](C)C1CCCCC1"], "ccd_codes": ["MQ3"]}, "7gko__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QYN", "DMS"]}, "8ak3__1__1.A__1.B_1.C": {"sequences": {"1.A": "GPYDIGDELGRGTQGITYHAVERSSGDNYAAKIMYGRPELRPFMLNELEMMNTFNHKNLIRPYDAYDTDRSVTLIMELAAGGELVRDNLLRRDYYTERDIAHYIRQTLWGLEHMHEMGVGHMGLTIKDLLISVVGGDIIKVSDFGLSRKINRHNLSTLDYGMPEFVSPEVVNKEGVNFSHDMWTVGLITYVLLGGHNPFLGIDDRETLTKIREGRWDFKDEIWTHISDDGRDFISRLLLYSPEERMDVKTALKHPWFFMLDRPVYDHDYQIGTDRLRNYYDHFRDWYANASCKNYFR"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "OCC(O)CO"], "ccd_codes": ["ADP", "CRY"]}, "8ai7__1__1.A__1.Q": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGEXAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["CN(CCC1CCCCCC1)Cc1c[nH]c2c(O)cccc12"], "ccd_codes": ["M8X"]}, "8h7r__1__1.A__1.B": {"sequences": {"1.A": "EVQLVESGGGLVQPGGSLRLSCVGSGRVRTINTAGWYRQAPGQEPEFLARITVGGTTSYADSVKGRFTISRDLAKSTVYLQMDYLKPEDTAVYYCNADFDFGSRTAWGQGTQVTVSSGQAGQHHHHHHGAYPYDVPDYAS"}, "smiles": ["CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"], "ccd_codes": ["WZ0"]}, "8jqp__1__2.A__2.C_2.D_2.E": {"sequences": {"2.A": "MQLSHHHHHHSSGLVPRGSHMRTQVGIVGAGPAGLMLAHLLRREGIDAVVIERAAREHVRTRLRAGVLEQGTVEMLREAGVGGRIDAVGMEMHAIDFRFGGRSHRLDFHEASGGRRAWVYPQHEVVTDLMSACDAGDVPILYEAPVERIEGLEDDRARIVFGQDGAAGEITCDFVAGCDGFRGVSRGSMPAGIARGYDRIYPFGWLGILADAPPASPDVTWGCSDRGFAMMSMRSPTVTRLYLQCEPDEDPDAWSDDRIWSELHRRLDVEGMPSLREGPIRDKGVTAMRSFLSEPMQHGRLFLAGDAAHIVPPTGAKGLNSAMADIKVLAAALVDHYRHGRSDRLATYSERCLRRMWLVQRFSAALCTMVHQFPGQNEFVRRLQRADLDYMTGTHAGRLQFAENFTGLPIE", "1.B": "MQLSHHHHHHSSGLVPRGSHMRTQVGIVGAGPAGLMLAHLLRREGIDAVVIERAAREHVRTRLRAGVLEQGTVEMLREAGVGGRIDAVGMEMHAIDFRFGGRSHRLDFHEASGGRRAWVYPQHEVVTDLMSACDAGDVPILYEAPVERIEGLEDDRARIVFGQDGAAGEITCDFVAGCDGFRGVSRGSMPAGIARGYDRIYPFGWLGILADAPPASPDVTWGCSDRGFAMMSMRSPTVTRLYLQCEPDEDPDAWSDDRIWSELHRRLDVEGMPSLREGPIRDKGVTAMRSFLSEPMQHGRLFLAGDAAHIVPPTGAKGLNSAMADIKVLAAALVDHYRHGRSDRLATYSERCLRRMWLVQRFSAALCTMVHQFPGQNEFVRRLQRADLDYMTGTHAGRLQFAENFTGLPIE"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)c1ccc(O)c(O)c1", "O=C(O)c1ccc(O)c(O)c1"], "ccd_codes": ["FAD", "DHB", "DHB"]}, "8g68__1__1.A__1.C": {"sequences": {"1.A": "MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED"}, "smiles": ["CCc1cc(C)n(-c2ccc(N)cc2)n1"], "ccd_codes": ["YXF"]}, "8cov__1__1.A__1.D": {"sequences": {"1.A": "SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA", "1.B": "SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA"}, "smiles": ["Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1", "Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1"], "ccd_codes": ["VBR", "VBR"]}, "7snm__1__1.A__1.E_1.F": {"sequences": {"1.A": "MSHPPSNTPPVKPGGLPLLGHILEFGKNPHAFLMALRHEFGDVAEFRMFHQRMVLLTGSQASEAFYRAPDEVLDQGPAYRIMTPIFGRGVVFDARIERKNQQLQMLMPALRDKPMRTYSEIIVAEVEAMLRDWKDAGTIDLLELTKELTIYTSSHCLLGAEFRHELNTEFAGIYRDLEMGIQPIAYVFPNLPLPVFKRRDQARVRLQELVTQIMERRARSQERSTNVFQMLIDASYDDGSKLTPHEITGMLIATIFAGHHTSSGTTAWVLIELLRRPEYLRRVRAEIDALFETHGRVTFESLRQMPQLENVIKEVLRLHPPLILLMRKVMKDFEVQGMRIEAGKFVCAAPSVTHRIPELFPNPELFDPDRYTPERAEDKDLYGWQAFGGGRHKCSGNAFAMFQIKAIVCVLLRNYEFELAAAPESYRDDYRKMVVEPASPCLIRYRRRDAPAAVDAKASAGEAPAETLRGAFRVTVDRDLCKGHGNCMAEAPEIFRVDEDGRLTLLSETPDPVLVGAALAAERFCPARAIKILPQRDPATRDRSLSPSGED"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3"], "ccd_codes": ["HEM", "LAN"]}, "7u6a__1__1.A__1.B_1.F": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["O=C(NO)c1ccc(CNCc2ccsc2)cc1", "[Zn+2]"], "ccd_codes": ["LSL", "ZN2"]}, "7mog__1__1.A__1.C": {"sequences": {"1.A": "GSFTEELHLIPPLNFSMVDNGIFRSGFPDSANFSFLQTLGLRSIIYLCPEPYPESNLQFLKSNGIRLFQFGIEGNKEPFVNIPDHKIRMALKVLLDEKNHPVLIHSKRGKHRTGCLVGCLRKLQKWCLTSIFDEYQRFAAAKARVSDQRFMEIFDVSSFSHIPMSFSCSIR"}, "smiles": ["O=C(NC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)C(F)(F)P(=O)(O)O"], "ccd_codes": ["KDJ"]}, "7n8w__1__1.A_1.B__1.C_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMATKRLARQLGLIRRKSIAPANGNLGRSKSKQLFDYLIVIDFESTCWNDGKHHHSQEIIEFPAVLLNTSTGQIDSEFQAYVQPQEHPILSEFCMELTGIKQAQVDEGVPLKICLSQFCKWIHKIQQQKNIIFATGISEPSASEVKLCAFVTWSDWDLGVCLEYECKRKQLLKPVFLNSWIDLRATYKLFYRRKPKGLSGALQEVGIEFSGREASGLDASRNTALLAWKMIRDGCVMKITRSLN", "1.B": "MGSSHHHHHHSSGLVPRGSHMMATKRLARQLGLIRRKSIAPANGNLGRSKSKQLFDYLIVIDFESTCWNDGKHHHSQEIIEFPAVLLNTSTGQIDSEFQAYVQPQEHPILSEFCMELTGIKQAQVDEGVPLKICLSQFCKWIHKIQQQKNIIFATGISEPSASEVKLCAFVTWSDWDLGVCLEYECKRKQLLKPVFLNSWIDLRATYKLFYRRKPKGLSGALQEVGIEFSGREASGLDASRNTALLAWKMIRDGCVMKITRSLN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mn+2]"], "ccd_codes": ["AMP", "MN"]}, "8cdz__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF"}, "smiles": ["CS(C)=O", "[Zn+2]", "CCCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1"], "ccd_codes": ["DMS", "ZN2", "U7M"]}, "7aag__1__1.A__1.G_1.H": {"sequences": {"1.A": "GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTL"}, "smiles": ["COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1", "OCCO"], "ccd_codes": ["QWT", "EDO"]}, "8gfd__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["ZHR"]}, "7xej__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH", "2.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CS)C(=O)O)c1O"], "ccd_codes": ["9PV"]}, "8uuf__1__1.A__1.B": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C)c2)c1"], "ccd_codes": ["XWO"]}, "8t5n__1__1.A__1.B_1.M": {"sequences": {"1.A": "MHHHHHHHHGGGGMHHPVAPVIDTVVNLAKRRGFVYPSGEIYGGTKSAWDYGPLGVELKENIKRQWWRSVVTGRDDVVGIDSSIILPREVWVASGHVDVFHDPLVESLITHKRYRADHLIEAYEAKHGHPPPNGLADIRDPETGEPGQWTQPREFNMMLKTYLGPIETEEGLHYLRPETAQGIFVNFANVVTTARKKPPFGIGQIGKSFRNEITPGNFIFRTREFEQMEMEFFVEPATAKEWHQYWIDNRLQWYIDLGIRRENLRLWEHPKDKLSHYSDRTVDIEYKFGFMGNPWGELEGVANRTDFDLSTHARHSGVDLSFYDQINDVRYTPYVIEPAAGLTRSFMAFLIDAYTEDEAPNTKGGMDKRTVLRLDPRLAPVKAAVLPLSRHADLSPKARDLGAELRKCWNIDFDDAGAIGRRYRRQDEVGTPFCVTVDFDSLQDNAVTVRERDAMTQDRVAMSSVADYLAVRLKGS", "2.A": "MHHHHHHHHGGGGMHHPVAPVIDTVVNLAKRRGFVYPSGEIYGGTKSAWDYGPLGVELKENIKRQWWRSVVTGRDDVVGIDSSIILPREVWVASGHVDVFHDPLVESLITHKRYRADHLIEAYEAKHGHPPPNGLADIRDPETGEPGQWTQPREFNMMLKTYLGPIETEEGLHYLRPETAQGIFVNFANVVTTARKKPPFGIGQIGKSFRNEITPGNFIFRTREFEQMEMEFFVEPATAKEWHQYWIDNRLQWYIDLGIRRENLRLWEHPKDKLSHYSDRTVDIEYKFGFMGNPWGELEGVANRTDFDLSTHARHSGVDLSFYDQINDVRYTPYVIEPAAGLTRSFMAFLIDAYTEDEAPNTKGGMDKRTVLRLDPRLAPVKAAVLPLSRHADLSPKARDLGAELRKCWNIDFDDAGAIGRRYRRQDEVGTPFCVTVDFDSLQDNAVTVRERDAMTQDRVAMSSVADYLAVRLKGS"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "AMP", "MG", "AMP"]}, "7p4c__1__1.A__1.E_1.F": {"sequences": {"1.A": "MNPVKREIHPDAVFYKEHKLRNDGLVITTNQGNIRLQFKSEAAIEVLYRADSKQLPSFALAQPESAIKAQLTETENHLQFSGGTLTARIQKRPFAISYYRDSELLLAEESGFQVNTDKINFRFYLSPGEKILGGGQRILGMDRRGQRFPLYNRAHYGYSDHSGQMYFGLPAIMSSKQYILVFDNSASGAMDIGKTESDILQLEAKSGRSAYILVAGNSYPSLIENFTQVTGRQPLPPRWALGSFASRFGYRSEAETRATVQKYKTEDFPLDTIVLDLYWFGKDIKGHMGNLDWDKENFPTPLDMMADFKQQGVKTVLITEPFVLTSSKRWDDAVKAKALAKDPQGQPKAFELYFGNGGIIDVFSKEGSRWFSSIYKDLSKQGVAGWWGDLGEPEMHPEDTQHAIGDADTVHNAYGHRWAEMLYQQQLDQFPELRPFIMMRAGFVGSQRYGMIPWTGDVSRTWGGLASQVELALQMSLLGFGYIHSDLGGFADGETLDKEMYIRWLQYGVFQPVYRPHGQDHIPSEPVFQDEETKAILRPLVKLRYRMLPYIYTAAYQNTLTGMPLMRPLFFSDEKNPALIDNKTSYFWGDSLLVTPITQAGVESVSIPAPKGVWFDFWKDTRYQTDGAPLTLPTDLHTIPVLVKAGAFMPYVPAVSTTEDYRSDSLEIHYYADASVPLAQGEIFEDDGKDPNSIKRNQFDLLTLQATHTDNQLHFQLARTGKGYRGMPERRATTLVIHNASDQYQHLDINGKTIAIAQADCASTPALACYDQERRQLQLVFTWGREALNLRLHKGGRADPAFLYKVVINSKLEGKPIPNPLLGLDSTRTGHHHHHH"}, "smiles": ["OCCO", "O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1"], "ccd_codes": ["EDO", "5OV"]}, "7o9i__1__1.A__1.B": {"sequences": {"1.A": "MGFDNLTDRLSRTLRNISGRGRLTEDNVKDTLREVRMALLEADVALPVVREFINRVKEKAVGHEVNKSLTPGQEFVKIVRNELVAAMGEENQTLNLAAQPPAVVLMAGLQGAGKTTSVGKLGKFLREKHKKKVLVVSADVYRPAAIKQLETLAEQVGVDFFPSDVGQKPVDIVNAALKEAKLKFYDVLLVDTAGRLHVDEAMMDEIKQVHASINPVETLFVVDAMTGQDAANTAKAFNEALPLTGVVLTKVDGDARGGAALSIRHITGKPIKFLGVGEKTEALEPFHPDRIASRILGMGDHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["0O2"]}, "7eyt__1__1.A_1.C__1.E_1.F_1.G": {"sequences": {"1.A": "MPQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNWNPGPKYNHDIKNVGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEGNLEDATGLKSVAAKLAAALEHHHHHH", "1.C": "MPQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNWNPGPKYNHDIKNVGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEGNLEDATGLKSVAAKLAAALEHHHHHH"}, "smiles": ["O=C(O)CNC(=O)C(=O)O", "CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=O", "[Fe+2]"], "ccd_codes": ["OGA", "0I3", "FE2"]}, "7qk0__1__1.A_2.A__1.B_2.E": {"sequences": {"1.A": "GPGLDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE", "2.A": "GPGLDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE"}, "smiles": ["C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1", "OCCO"], "ccd_codes": ["EBL", "EDO"]}, "8f73__1__1.A__1.I_1.K": {"sequences": {"1.A": "ALVPRGSIKKCLFPAAGYGTRFLPATKAMPKEMLPVVNKPLIQYAVEEALEAGLSEIGIVTGRGKRSLEDHFDISYELEHQIRNTDKEKYLVGIRRLIDECTFAYTRQVEMKGLGHAILTGRPLIGDEPFAVVLADDLCLNLEGDSVLKQMVKLYNQFRCSIVAIQEVPPEETNKYGVIAGEMIRDDIFRVNTMVEKPKPEEAPSNLAIIGRYILTPDIFDLIEQTEPGKGGEIQITDALMKQAQDGCVLAYKFKGKRFDCGSAEGYIEATNFCYENLYKTGKAH", "1.H": "ALVPRGSIKKCLFPAAGYGTRFLPATKAMPKEMLPVVNKPLIQYAVEEALEAGLSEIGIVTGRGKRSLEDHFDISYELEHQIRNTDKEKYLVGIRRLIDECTFAYTRQVEMKGLGHAILTGRPLIGDEPFAVVLADDLCLNLEGDSVLKQMVKLYNQFRCSIVAIQEVPPEETNKYGVIAGEMIRDDIFRVNTMVEKPKPEEAPSNLAIIGRYILTPDIFDLIEQTEPGKGGEIQITDALMKQAQDGCVLAYKFKGKRFDCGSAEGYIEATNFCYENLYKTGKAH", "2.B": "ALVPRGSIKKCLFPAAGYGTRFLPATKAMPKEMLPVVNKPLIQYAVEEALEAGLSEIGIVTGRGKRSLEDHFDISYELEHQIRNTDKEKYLVGIRRLIDECTFAYTRQVEMKGLGHAILTGRPLIGDEPFAVVLADDLCLNLEGDSVLKQMVKLYNQFRCSIVAIQEVPPEETNKYGVIAGEMIRDDIFRVNTMVEKPKPEEAPSNLAIIGRYILTPDIFDLIEQTEPGKGGEIQITDALMKQAQDGCVLAYKFKGKRFDCGSAEGYIEATNFCYENLYKTGKAH", "2.F": "ALVPRGSIKKCLFPAAGYGTRFLPATKAMPKEMLPVVNKPLIQYAVEEALEAGLSEIGIVTGRGKRSLEDHFDISYELEHQIRNTDKEKYLVGIRRLIDECTFAYTRQVEMKGLGHAILTGRPLIGDEPFAVVLADDLCLNLEGDSVLKQMVKLYNQFRCSIVAIQEVPPEETNKYGVIAGEMIRDDIFRVNTMVEKPKPEEAPSNLAIIGRYILTPDIFDLIEQTEPGKGGEIQITDALMKQAQDGCVLAYKFKGKRFDCGSAEGYIEATNFCYENLYKTGKAH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["UPG", "MG", "UPG", "MG", "UPG", "MG", "UPG", "MG"]}, "7zhf__1__1.A_2.A__1.B_1.C": {"sequences": {"1.A": "MHHHHHHHHHHLEVLFQGPSYFIFVLGTAGSGKTTLVKALQDYLLNNELDTAIINLDPAVEVLPYKPDIDAREYVDVYDVMNKYELGPNSSLVISVDLLLTKAKELKEDLNQLQANYVLVDTPGQIELFAYRDTGKILSSFISEGSKSVSVFLFDSYLSKDPKSFLSLFLLSSSIKFRIDMPQISVLSKVDLLSSSELERMRSWIEDGSIIDELGSIDEYSFELVKTIVENLESFPIPVSSTNFSGLDQLYAEVQKVLAGGEDFETEEPNPRLA", "2.A": "MHHHHHHHHHHLEVLFQGPSYFIFVLGTAGSGKTTLVKALQDYLLNNELDTAIINLDPAVEVLPYKPDIDAREYVDVYDVMNKYELGPNSSLVISVDLLLTKAKELKEDLNQLQANYVLVDTPGQIELFAYRDTGKILSSFISEGSKSVSVFLFDSYLSKDPKSFLSLFLLSSSIKFRIDMPQISVLSKVDLLSSSELERMRSWIEDGSIIDELGSIDEYSFELVKTIVENLESFPIPVSSTNFSGLDQLYAEVQKVLAGGEDFETEEPNPRLA"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GNP", "MG"]}, "7gew__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12"], "ccd_codes": ["NWI"]}, "8fdx__1__1.A__1.B_1.C": {"sequences": {"1.A": "MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH"}, "smiles": ["NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1"], "ccd_codes": ["GAR", "XRR"]}, "7omo__1__1.A__1.C": {"sequences": {"1.A": "MTSKVYDPEQRKRMITGPQWWARCKQMNVLDSFINYYDSEKHAENAVIFLHGNATSSYLWRHVVPHIEPVARCIIPDLIGMGKSGKSGNGSYRLLDHYKYLTAWFELLNLPKKIIFVGHAWGAALAFHYAYEHQDRIKAIVHMESVVDVIESWDEWPDIEEDIALIKSEEGEKMVLENNFFVETVLPSKIMRKLEPEEFAAYLEPFKEKGEVRRPTLSWPREIPLVKGGKPDVVQIVRNYNAYLRASDDLPKLFIESDPGFFSNAIVEGAKKFPNTEFVKVKGLHFLQEDAPDEMGKYIKSFVERVLKNEQHHHHHH"}, "smiles": ["Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1"], "ccd_codes": ["VKB"]}, "7ngx__1__1.A__1.B": {"sequences": {"1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CCCCCCCCCCCNC(=O)[N+]1CCC(C)CC1", "CCCCCCCCCCCNC(=O)[N+]1CCC(C)CC1"], "ccd_codes": ["UBQ", "UBQ"]}, "7zeg__1__1.A__1.C": {"sequences": {"1.A": "RSMAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP"}, "smiles": ["Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(F)c(F)c1)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["IOO"]}, "8cyu__1__1.A_1.B__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C)c1ccc(N(Cc2cc(Cl)cs2)C(=O)Cc2cncc3ccccc23)cc1"], "ccd_codes": ["P5X"]}, "7lzr__1__1.A_1.B__1.H": {"sequences": {"1.A": "ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE", "1.B": "ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE"}, "smiles": ["Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3ncn(C)c(=O)c23)cc(C#N)c1O"], "ccd_codes": ["YJJ"]}, "8jdx__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mn+2]", "CC(C)C(=O)C(=O)O"], "ccd_codes": ["FAD", "MN", "KIV"]}, "7s84__1__1.A__1.B": {"sequences": {"1.A": "MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12"], "ccd_codes": ["8IL"]}, "8ftm__1__1.A__1.E_1.F": {"sequences": {"1.A": "SVKKMKILRSAKDMRARLIPPMDVLHQAILEWDIFHEGNDPPNGYRCGNVSDTYPDPYSYKQTFFPLLINEAWRSFVTAKDETTSKPFGIKVLSRMTVDKFMEVTAAVPAQISKDRGLTEGDIVIISKGEDPLNQPQELHCLSRIWKTTYKKDTVEVVYRLNAKGNQILPALTPGSEFQVVKITNMTTIEREYAALESLQYYDLMDEILKAQPSPMLTFGDEAIKAVMDNYQLNPGQARAILNAKENDGFTLIQGPPGTGKTKTIVAMVGCLLTGVLKSSNTGAVQISRPGAGPTNGTAPSKKLLVCAPSNAAVDELVLRLKAGVKTMNGTFHKIEVLRLGRSDVINAAVKDVTLDELVKARMDAELSKNSSPSERDQLHKEAGEIKAKLAEIRPQLDAARLSDDRASAMKLQREFDELKRRQAHIGAKIDADKASGNTYARETEIKRRQIQQEILDKAQVLCATLSGSGHEMFKNLNVEFETVIIDEAAQCVELSALIPLKYGCNKCILVGDPKQLPPTVLSQSAAKYGYDQSLFVRMQKNHPKDVHLLDMQYRMHPEISRFPSKEFYEGLLQDGADMARLRLQPWHQSVLLGPYRFFDVKGSQERGPKNQSLVNEEEVKVAMQLYMRFRSDYRDIDLTGKIGIITPYKAQLQRLRQKFVERYGESITEQIEFNTTDAFQGRECEIIIFSCVRASPTGGIGFMTDIRRMNVGLTRARSSLWILGDSRALVQGEFWAKLIEDAKQRDRYTNGNIMALLSQPGPRVSLESLAKQYSVPVAPVARSKEDVEMHDT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]"], "ccd_codes": ["ADP", "SO4"]}, "8pf8__1__1.B__1.T_1.X": {"sequences": {"1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["Cn1nc(C(F)(F)F)cc1B(OC[C@H](O)CO)c1cc(C(F)(F)F)nn1C", "Cn1nc(C(F)(F)F)cc1B(O)O", "Cn1nc(C(F)(F)F)cc1B(O)OC[C@H](O)CO", "Cn1nc(C(F)(F)F)cc1B(O)O", "Cn1nc(C(F)(F)F)cc1[B-](O)(O)c1cc(C(F)(F)F)nn1C", "Cn1nc(C(F)(F)F)cc1B(O)O", "Cn1nc(C(F)(F)F)cc1B(O)OC[C@H](O)CO", "Cn1nc(C(F)(F)F)cc1B(O)O", "Cn1nc(C(F)(F)F)cc1[B-](O)(O)c1cc(C(F)(F)F)nn1C", "Cn1nc(C(F)(F)F)cc1B(O)O", "Cn1nc(C(F)(F)F)cc1B(O)O"], "ccd_codes": ["YMK", "JXL", "YLZ", "JXL", "YLN", "JXL", "YLZ", "JXL", "YLN", "JXL", "JXL"]}, "7qfo__1__1.A_2.A__1.C_1.D": {"sequences": {"1.A": "SVERVYQKKTQLEHILLRPDTYIGSVEPLTQFMWVYDEDVGMNCREVTFVPGLYKIFDEILVNAADNKQRDKNMTCIKVSIDPESNIISIWNNGKGIPVVEHKVEKVYVPALIFGQLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTKFTVETACKEYKHSFKQTWMNNMMKTSEAKIKHFDGEDYTCITFQPDLSKFKMEKLDKDIVALMTRRAYDLAGSCRGVKVMFNGKKLPVNGFRSYVDLYVKDKLDETGVALKVIHELANERWDVCLTLSEKGFQQISFVNSIATTKGGRHVDYVVDQVVGKLIEVVKKKNKAGVSVKPFQVKNHIWVFINCLIENPTFDSQTKENMTLQPKSFGSKCQLSEKFFKAASNCGIVESILNWVKFKAQTQLNKKCS", "2.A": "SVERVYQKKTQLEHILLRPDTYIGSVEPLTQFMWVYDEDVGMNCREVTFVPGLYKIFDEILVNAADNKQRDKNMTCIKVSIDPESNIISIWNNGKGIPVVEHKVEKVYVPALIFGQLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTKFTVETACKEYKHSFKQTWMNNMMKTSEAKIKHFDGEDYTCITFQPDLSKFKMEKLDKDIVALMTRRAYDLAGSCRGVKVMFNGKKLPVNGFRSYVDLYVKDKLDETGVALKVIHELANERWDVCLTLSEKGFQQISFVNSIATTKGGRHVDYVVDQVVGKLIEVVKKKNKAGVSVKPFQVKNHIWVFINCLIENPTFDSQTKENMTLQPKSFGSKCQLSEKFFKAASNCGIVESILNWVKFKAQTQLNKKCS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "8w0j__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["YHT", "YHT", "YHT"]}, "7fgx__1__1.A__1.E_1.F": {"sequences": {"1.A": "MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV", "1.B": "MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCCCCCc1nc(N)nc(N)c1-c1ccccc1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCCCCCc1nc(N)nc(N)c1-c1ccccc1", "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1"], "ccd_codes": ["NDP", "4RI", "NDP", "4RI", "UMP", "UMP"]}, "7ezr__1__1.B__1.G": {"sequences": {"1.B": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.A": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.C": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.D": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)NS(=O)(=O)c3cccs3)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)NS(=O)(=O)c3cccs3)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["BFP", "0H1", "BFP", "BFP", "0H1", "BFP"]}, "7gen__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COC(=O)[C@@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1"], "ccd_codes": ["NRC"]}, "7mxk__1__1.A__1.B_1.C": {"sequences": {"1.A": "GVADGMVELPFITPKPEDELLIDPEKKRKPGVAAPQLVAGDIVAEQYEVLGVIAHGGMGWIYLANDRNVSGRIVVLKGMMAQSSVQDQGTAEAEREFLADITHPGIVKAYNFIDDPRVPGGFIVMEYVNGPSLKDRCKAQPDGVLRVDLAIGYILELLPAMDYLHQRGVVYNDLKPENVIATEDQVKLIDLGAVTGIGAFGYIYGTKGFQAPEVATHGPSISSDIFTIGRTLAALTMPLPVEDGVLAPGIPSPKNSPLLRRHLSFYRLLQRATADDPQHRFRNVSELRTQLYGVLREILAVRDGK"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O[Mg])O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "MAP"]}, "8inv__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "TPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH3+]C(CO)(CO)CO", "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O"], "ccd_codes": ["UDP", "TRS", "BUF"]}, "8fts__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MATHDIAAQHLADGIAASGPAPDLAAAAAFLEMGDRLGVVAHLDPDRTLETAEVAAALDLPEPALVRYLDAVESAGLVIREGEGRYRACPDFDTIRHQAGYISWTMNANRPFIENARDFFTDWDKAARTHVRDYREVAVSSQWMGSHAFYPTALATIIDAAPRKVVDLGAGTCRLLIEVLGAVPGSTGVGLDFAADACRAAEQAVAQAGMTDRLTVVERTIQSVATDPGVLEGADVIHAGFVFHDMLPEEEDVCDQVLANCRESLAPGGFLAITDAVPYLRNDRERRFSAAVSYYHGEFMRRRLQSEEEWVERLRGAGFSDVRALTLAFPTGRLFLAHR", "1.A": "MATHDIAAQHLADGIAASGPAPDLAAAAAFLEMGDRLGVVAHLDPDRTLETAEVAAALDLPEPALVRYLDAVESAGLVIREGEGRYRACPDFDTIRHQAGYISWTMNANRPFIENARDFFTDWDKAARTHVRDYREVAVSSQWMGSHAFYPTALATIIDAAPRKVVDLGAGTCRLLIEVLGAVPGSTGVGLDFAADACRAAEQAVAQAGMTDRLTVVERTIQSVATDPGVLEGADVIHAGFVFHDMLPEEEDVCDQVLANCRESLAPGGFLAITDAVPYLRNDRERRFSAAVSYYHGEFMRRRLQSEEEWVERLRGAGFSDVRALTLAFPTGRLFLAHR"}, "smiles": ["[Zn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "CC(C)CC(=O)C(=O)O", "[Zn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "CC(C)CC(=O)C(=O)O"], "ccd_codes": ["ZN2", "SAH", "COI", "ZN2", "SAH", "COI"]}, "8t8v__1__1.A__1.B_1.C_1.E_1.F": {"sequences": {"1.A": "DITNMSNIDLQSSKSVADEVIADIAEIVNKESIRIFPRIAGRSYIIYGQTSGIICKRMEKSDNEFVIYNYISEHYDKFLKKYVPKLYGKNNDMLLLEDLTYNYNNPNVMDVKIGARKRKSHTSGFFSIRGYTNSHDYKFDPDEYLTSESTINHIKNFMEAGGENRDKTKQVLLKWIMKLSELANDLFEINLKFDGVSLIFIYDDDCSKCDVNVVDFSRVKLIDTNDQMTISAVTNLIKILSELADNPLN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "O=P([O-])([O-])[O-]", "O=P([O-])([O-])[O-]"], "ccd_codes": ["ADP", "MG", "PO4", "PO4"]}, "6xqr__1__1.B__1.E": {"sequences": {"1.B": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP", "1.A": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1", "O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1"], "ccd_codes": ["VBV", "VBV"]}, "7yj9__1__1.A_2.A__2.B": {"sequences": {"1.A": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV", "2.A": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV"}, "smiles": ["O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["NAR"]}, "8j83__1__1.B__1.N_1.Q": {"sequences": {"1.B": "MSEASGTVRSFAHPGRGRNVARAVPKGRQVDPHAKVEIEELLGTRPRQRDLLIEHLHLIQDTYGQISADHLAALADEMSLAFAEVFETATFYAHFDVVKEGEADIPRLTIRVCDSITCAMFGADELLETLQRELASDAVRVVRAPCVGLCDHAPAVEVGHNFLHRADLASVRAAVEAEDTHAHIPTYVDYDAYRAGGGYATLERLRSGELPVDDVLKVLDDGGLRGLGGAGFPTGRKWRSVRGEPGPRLMAVNGDEGEPGTFKDQLYLNTDPHRFLEGMLIGAHVVEAADVYIYLRDEYPISREILAREIAKLPEGGTRIHLRRGAGAYICGEESSLIESLEGKRGLPRHKPPFPFQVGLFNRPTLINNIETLFWVRDLIERGAEWWKSHGRNGRVGLRSYSVSGRVKEPGVKLAPAGLTIQELIDEYCGGISDGHSFAAYLPGGASGGILPASMNDIPLDFGTLEKYGCFIGSAAVVILSDQDDVRGAALNLMKFFEDESCGQCTPCRSGTQKARMLMENGVWDTDLLGELAQCMRDASICGLGQAASNPVSTVIKYFPDLFPEPRAVAAE", "1.A": "MSNGPEPHGNKIEQPEIRADERQDAGGPANGAPSTSGGAYSQGAKSGGQAAPDPSGSYGIKDAPVAPATIAFEFDGQQVEAQPGETIWAVAKRLGTHIPHLCHKPDPGYRPDGNCRACMVEIEGERVLAASCKRTPAIGMKVKSATERATKARAMVLELLVADQPERATSHDPSSHFWVQADVLDVTESRFPAAERWTSDVSHPAMSVNLDACIQCNLCVRACREVQVNDVIGMAYRAAGSKVVFDFDDPMGGSTCVACGECVQACPTGALMPAAYLDANQTRTVYPDREVKSLCPYCGVGCQVSYKVKDERIVYAEGVNGPANQNRLCVKGRFGFDYVHHPHRLTVPLIRLENVPKDANDQVDPANPWTHFREATWEEALDRAAGGLKAIRDTNGRKALAGFGSAKGSNEEAYLFQKLVRLGFGTNNVDHCTRLCHASSVAALMEGLNSGAVTAPFSAALDAEVIVVIGANPTVNHPVAATFLKNAVKQRGAKLIIMDPRRQTLSRHAYRHLAFRPGSDVAMLNAMLNVIVTEGLYDEQYIAGYTENFEALREKIVDFTPEKMASVCGIDAETLREVARLYARAKSSLIFWGMGVSQHVHGTDNSRCLIALALITGQIGRPGTGLHPLRGQNNVQGASDAGLIPMVYPDYQSVEKDAVRELFEEFWGQSLDPQKGLTVVEIMRAIHAGEIRGMFVEGENPAMSDPDLNHARHALAMLDHLVVQDLFLTETAFHADVVLPASAFAEKAGTFTNTDRRVQIAQPVVAPPGDARQDWWIIQELARRLDLDWNYGGPADIFAEMAQVMPSLNNITWERLEREGAVTYPVDAPDQPGNEIIFYAGFPTESGRAKIVPAAIVPPDEVPDDEFPMVLSTGRVLEHWHTGSMTRRAGVLDALEPEAVAFMAPKELYRLGLRPGGSMRLETRRGAVVLKVRSDRDVPIGMIFMPFCYAEAAANLLTNPALDPLGKIPEFKFCAARVVPAEAAPMAAE"}, "smiles": ["Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2", "Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2", "[W+6]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["MGD", "MGD", "W", "FMN", "CRY"]}, "8r99__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTTENLYFQGSMALDVKSRAKRYEKLDFLGEGQFATVYKARDKNTNQIVAIKKIKLGHRSEAKDGINRTALREIKLLQELSHPNIIGLLDAFGHKSNISLVFDFMETDLEVIIKDNSLVLTPSHIKAYMLMTLQGLEYLHQHRILHRDLKPNNLLLDENGVLKLADFGLAKSFGDPNRAYEHQVVTRWYRAPELLFGARMYGVGVDMWAVGCILAELLLRVPFLPGDSDLDQLTRIFETLGTPTEEQWPDMCSLPDYVTFKSFPGIPLHHIFSAAGDDLLDLIQGLFLFNPCARITATQALKMKYFSNRPGPTPGCQLPRPNCPVETLKEQSNPALAIKRKRTEALEQGGLPKKLIF"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "7tsd__1__1.A_2.A__2.B_2.C_2.F": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1"], "ccd_codes": ["HEM", "BH4", "K7U"]}, "7xzr__1__1.A_1.C__1.E_1.F": {"sequences": {"1.A": "GPDEIDLSALRDPAGIFELVELVGNGTYGQVYKGRHVKTGQLAAIKVMDVTGDEEEEIKQEINMLKKYSHHRNIATYYGAFIKKNPPGMDDQLWLVMEFCGAGSVTDLIKNTKGNTLKEEWIAYICREILRGLSHLHQHKVIHRDIKGQNVLLTENAEVKLVDFGVSAQLDRTVGRRNTFIGTPYWMAPEVIACDENPDATYDFKSDLWSLGITAIEMAEGAPPLCDMHPMRALFLIPRNPAPRLKSKKWSKKFQSFIESCLVKNHSQRPATEQLMKHPFIRDQPNERQVRIQLKDHIDRTKKKRG", "1.C": "SWTIRTRGRIATCSCSCX"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "8qyg__1__1.A_1.B__1.C_1.L": {"sequences": {"1.A": "HHHHHHMADVKKQILDAYNFRHATKEFDPNKKVSDSDFEFILETGRLSPSSLGLEPWKFVVVQNPEFREKLREYTWGAQKQLPTASHFVLILARTAKDIKYNADYIKRHLKEVKQMPQDVSEGYISKTEEFQKNDLHLLESDRTLFDWASKQTYIALGNMMTAAAQIGVDSCPIEGFQYDHIHRILEEEGLLENGSFDISVMAAFGYRVRDPRPKTRSAVEDVVKWV", "1.B": "HHHHHHMADVKKQILDAYNFRHATKEFDPNKKVSDSDFEFILETGRLSPSSLGLEPWKFVVVQNPEFREKLREYTWGAQKQLPTASHFVLILARTAKDIKYNADYIKRHLKEVKQMPQDVSEGYISKTEEFQKNDLHLLESDRTLFDWASKQTYIALGNMMTAAAQIGVDSCPIEGFQYDHIHRILEEEGLLENGSFDISVMAAFGYRVRDPRPKTRSAVEDVVKWV"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FMN", "CRY"]}, "5sih__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cccc(Sc2nc(N3CCN(c4ccccn4)CC3)nc3[nH]cnc23)c1"], "ccd_codes": ["JPF"]}, "8qc4__1__1.A__1.C": {"sequences": {"1.A": "HMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVARQ"}, "smiles": ["O=C(O)c1cccc(-c2ccc(C(=O)O)o2)c1"], "ccd_codes": ["TXR"]}, "8h17__1__1.A__1.B_1.C": {"sequences": {"1.A": "HHHHHHMVIQSFEVKKMTIEPINFMATMVRRVQLTDEDKSLLAEAAPWGKEIAPQMADTFYDYLGRDEEMNAILNATEGRIHRLHQTFVDWFYEMFTGMDSWGKAYAERRWKIGLVHVRIGIGPQHVVPAMAVVVNAVRQKLREANKSEALSDALGKICMIDLAFIEQAYFEVSSQAVLKETGWTQALFQRLIATGAAAM"}, "smiles": ["c1c[nH+]c[nH]1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["IMD", "HEM"]}, "8c70__1__1.A__1.B": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["O[C@@H]1CNC[C@H]1n1cc(COc2cncc(Br)c2)nn1"], "ccd_codes": ["TVI"]}, "5sg9__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cc(N2CCCC2)nc(/C=C/c2ccc3ccccc3n2)n1"], "ccd_codes": ["IWC"]}, "8d9c__1__1.A__1.C_1.D": {"sequences": {"1.A": "SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR"}, "smiles": ["O=C(NO)c1c(F)c(F)c(F)c(F)c1F", "[Zn+2]"], "ccd_codes": ["QI5", "ZN2"]}, "8fwp__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MADLNCGFQFNIMVVGQSGLGKSTLINTLFASHLIDSATGDDISALPVTKTTEMKISTHTLVEDRVRLNINVIDTPGFGDFIDNSKAWEPIVKYIKEQHSQYLRKELTAQRERFITDTRVHAILYFLQPNGKELSRLDVEALKRLTEIANVIPVIGKSDTLTLDERTEFRELIQNEFEKYNFKIYPYDSEELTDEELELNRSVRSIIPFAVVGSENEIEINGETFRGRKTRWSAINVEDINQCDFVYLREFLIRTHLQDLIETTSYIHYEGFRARQLIA", "1.B": "MGSSHHHHHHSQDPSFNLLCVGPDGIGKTTLMKTLFNNDDIEANLVKDYEEELANDQEEEEGQGEGHENQSQEQRHKVKIKSYESVIEENGVKLNLNVIDTEGFGDFLNNDQKSWDPIIKEIDSRFDQYLDAENKINRHSINDKRIHACLYFIEPTGHYLKPLDLKFMQSVYEKCNLIPVIAKSDILTDEEILSFKKTIMNQLIQSNIELFKPPIYSNDDAENSHLSERLFSSLPYAVIGSNDIVENYSGNQVRGRSYPWGVIEVDNDNHSDFNLLKNLLIKQFMEELKERTSKILYENYRSSKLAK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GTP", "MG"]}, "7f14__1__1.B__1.D": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMPAPAHVQRATIDAFLDGWDKWTPEAFLATWSEDCTQKTLPYSHNVPIRDRANTNHLFPILMSIMDNFQLKTHNIVHDAAENKAAVYCSTTADTPFGPYTNEHAIFLWFNEAGDKIVKIEEMFDQFTMKDFAPQLEKYAQFIDKKNARASKA", "1.A": "MGSSHHHHHHSSGLVPRGSHMPAPAHVQRATIDAFLDGWDKWTPEAFLATWSEDCTQKTLPYSHNVPIRDRANTNHLFPILMSIMDNFQLKTHNIVHDAAENKAAVYCSTTADTPFGPYTNEHAIFLWFNEAGDKIVKIEEMFDQFTMKDFAPQLEKYAQFIDKKNARASKA"}, "smiles": ["COC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O", "COC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O"], "ccd_codes": ["0BJ", "0BJ"]}, "7qg5__1__1.A__1.C": {"sequences": {"1.A": "GENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cncnc5)ccc4n3)cn2)CC1"], "ccd_codes": ["B7R"]}, "8plw__1__2.B__2.G": {"sequences": {"2.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COC(=O)N1CCN(c2ccc(F)cc2)CC1"], "ccd_codes": ["FAD", "Q4L", "FAD", "Q4L"]}, "7ser__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["97L", "MTA"]}, "8p0o__1__1.A__1.H_1.P": {"sequences": {"1.A": "GMSRKKNPSVIQFEKAITEKNYEAACTELLDILNKIDTNFGDIEGIDFDYPQQLETLMQDRIVYFCTRMSNAITQLFCDPQFSLSESGANRFFVVQRWLNLIFASSPYINADHILQTYNCNPERDSIYDIYLEPNKNVLMKFAVLYLPESNVNLNLDTMWETDKNICGSLCFALQSPRFIGTPAAFSKRSTILQWFPAKLEQFHVLDDLPSNISHDVYMHCSYDTAENKHNVKKALNQVIRSHLLKCGWQDRQITQIGMRNGKPVMVVVLEHFHSSHSIYRTHSTSMIAAREQFYLIGLGNNAVDQAGRDVFDEFHEFDGSNILKKLAFLKEMCEKNDAAVLYMPSIGMDLATIFVSNARFAPIQVIALGHPATTHSEFIEYVIVEDDYVGSESCFSETLLRLPKDALPYVPSSLAPTDVQYVLRETPEVVNIGIAATTMKLNPYFLETLKTIRDRAKVKVHFHFALGQSIGITHPYVARFIRSYLGDDATAHPHSPYNRYLDILHNCDMMLNPFPFGNTNGIIDMVTLGLVGVCKTGPEVHEHIDEGLFKRLGLPEWLIADSVEDYIERAIRLAENHQERLALRRHIIENNGLKTLFSGDPSPMGKTLFAKLTEWRQTNGI"}, "smiles": ["OCCO", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["EDO", "GDU"]}, "5sez__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCc1cc(C(=O)Nc2ccn3nc(-c4ccccc4)nc3c2)cc(Cl)n1"], "ccd_codes": ["IIU"]}, "8t27__1__1.A__1.B": {"sequences": {"1.A": "MRGSHHHHHHGSMQEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTALPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRITFVAAIRESGQEYVLNNYVLYSDDEGDTWQLSDCAYRRGDEAKLSLMPDGRVLMSIRNQGRQESRQRFFALSSDDGLTWERAKQFEGIHDPGCNGAMLQVKRNGRDQVLHSLPLGPDGRRDGAVYLFDHVSGRWSAPVVVNSGSSAYSDMTLLADGTIGYFVEEGDEISLVFIRFVLDDLFDVRQ"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O"], "ccd_codes": ["NAN"]}, "7tol__1__1.A__1.C_1.F_1.G_1.H_1.J": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEKKTLSLCPICLKRIPATILEEDGKIIIKKTCPEHGEFKDIYWGDAELYKKFDKYEFIGKIEVTNTKVKNGCPYDCGLCPNHKSTTILANIDVTNRCNLNCPICFANANKSGKVYEPSFEDIKRMMENLRKEIPPTPAIQFAGGEPTVRSDLPELIKLARDMGFLHVQLATNGIKLKNINYLKKLKEAGLSTIYLQFDGISEKPYLVARGKNLLPIKQKVIENCKKVGFDSVVLVPTLVRGVNDNEVGGIIRYAAENVDVVRGINFQPVSFTGRVDEKTLLEGRITIPDFIKLVEEQTDGEITEEDFYPVPSVAPISVLVEKLTNDRKPTLSSHQHCGTSTYVFVDEDGKLIPITRFIDVEGFLEIVKEKIEEIGKSKMHDVKVLGEIALKLPSLIDLDKAPKSVNIKKIIDLILSVLKSDYSALAELHYHMLMISCMHFMDAYNFDVKRVMRCCIHYATPDDRIIPFCTYNTLHRQEVEEKFSIPLEEWKRMHKIGGEDDREDY"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CSCC[C@H](N)C(=O)O", "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C", "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P@](=O)(O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C"], "ccd_codes": ["SF4", "5AD", "MET", "L1P", "L4P"]}, "7gcu__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1"], "ccd_codes": ["LT9"]}, "7oud__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSSSGTRVLIVGGSLVGLSTAVFLAHHDVPVTLVERHPGTSIHPRAVGYYPRTAELLATVGVEAPAKAAASGFEKHRTRAGVESLAGEVLFSKEELEGGDELADLTPSSLLLLPQDRLEPILRARAEELGAELRFGAELRSFTQDADGVSAVVRDADGGESVVRADYLVAADGPRSTVREALGIGREGRGVLSRHVSIAFGADFAAVLGERRYSVVHVQNDRVTGILVHDDTLTEGTLIVGYDPEKGEGLDDFTDARCAELVSAAIGSDDVAVTIRSRFPWDMAELVADAFVSDRVLVAGDAAHQIPPTGGYGANTGIADAFNLSWKLAHVLAGTAGRALLDTYDEERRPVGLYTARQGSLQLAVRSRTATEEQREAAHDAMRVTMGQAYPSGAFVADAGADPLPLTSDPRTLRGEPGTRAPYVVLERDGAPLSTLDLFGDGFVLLVGADGGSWAEAAGEAAAGLGVGIAFHRVAPDAGEGRPVDVHGRWAEAYGVGAAGAVLVRPDGIVAWRSRDGMPGGAGGRALTAALRTVLAR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COc1cc(=O)c2c(=O)c3c(c(=O)c=2c1=O)=C(O)[C@]1(O)c2c(cc4cc(C)oc(=O)c4c2O)CC[C@]1(O)C=3O"], "ccd_codes": ["FAD", "1J0"]}, "8c9d__1__1.A__1.D": {"sequences": {"1.A": "MKEVNVRESSQEREQRIQQQWQKGNVFQQSVQNREGYPSFVFYEGPPTANGLPHVGHALGRTIKDVVARYKTMTGHQVIRKAGWDTHGLPVELGVEKQLGISGKHDIEKYGVEAFINKCKESVFVYEKQQRTFTEQLGYWVDMEDPYITLENSYIESVWNVLGTIHDKGLLYKGHRVSPYCPSCQTSLSSHEVAQGYKDVKDLTVTVKFKVKNRDNEYFLGWTTTPWTLPSNVALAVHEEMSYVRAEQGDSVYIVAEALADKVLKGEYSVLSHHKGNELKGMSYEPPFNFVKVEKGHEVVTADYVTDQSGTGVVHLAPAYGEDDYRVVKENGFSFVNVVDEKGQYTSEVPPFQGRFVKDCDVDIVRYLANQDVLYHKEKHEHSYPFCWRCDSPLLYYANESWFIQTTALKEQFLKNNESVKWYPDHIKHGRFGKFLENMVDWNISRKRYWGTPLNVWECEGCQHQVAPKSIKELQKHASHYVDDSIELHKPYVDDVQLTCPVCSGEMKRTPEVIDVWFDSGSMPFAQYHYPFENSELFQKQFPADVIAEGIDQTRGWFYSLMAVSTLFTGKAPYKRVLSLGHVLDENGQKMSKSKGNALDPVDLIHTFGADALRWALLADSAPWNPKKFSERVVQEAKSKVIDTLVNVYGFYVLYAKLDGYDPEQTYELKKTKLDEWILSRLHSTVKRATVHLEDYGFTSAAREIAVFIEELSNWYVRRSRDRFWSEGMDGEKAAAYDTLHEVLVTLSQLLAPFTPFVADDVHENLTGKSVHLADYPACDQTKVNEKLEKEMAAVLQVVELGRSIRNTHSLKVKQPLQSLSLVVTEEDVEWKAYRDVIKDELNVKNFNVEQDDDKLVSYVLKLDFKQAGPKFGKQVNEVNQALKNLSEEKGKEFVEQGKLSVTLASGENLTLETEDVLVEKVPKEGFAVASNGMYTAVLDTALTEELVQEGVAREVIRAVQDYRKKLDLPVNSRINLELSGDEEVQKAVAKFETLLQENLLLHSLSVKETIKNGETVKVGTKQVVLRVLNQS"}, "smiles": ["CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["ILA"]}, "8qqg__1__1.A__1.D": {"sequences": {"1.A": "DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP"}, "smiles": ["Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N[C@H](C)CO)nc(N2CCOCC2)c1"], "ccd_codes": ["WJ9"]}, "7s3z__1__1.A_1.B__1.H_1.I_1.J": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1"], "ccd_codes": ["HEM", "BH4", "V0P"]}, "7xm7__1__1.A__1.E": {"sequences": {"1.A": "MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG"}, "smiles": ["COc1ccn2c(C(C)=O)cc(C(=O)Nc3cccc(-c4cnn(C)c4)c3F)c2c1"], "ccd_codes": ["GAY"]}, "7wdt__1__1.A__1.C": {"sequences": {"1.A": "MAAESSTSTVSNLATMATVTASGREVSSGFGPELAADNQDLPDNPTDKSVHNASGASRWSADRGSGPWWLAYEFPGEATISSVNIAWGNTYATNYSIQTSDDGSNWTDVKTGLKATAQAQWVKTTFDTPIKTRHIRMIATTKSQSWSLSVWEMRTMGTISAVATDPLSRLTPRPLYAQSADGEAFELKKNTCVSVSDGSLLPAVDVMRDELGTSYGLKLAEGTNCPITFTLDENLDVTGHVGSAQSITADEAYTIVSDADSVTVKARSATAGIWAAQTLLQLIGPWTNSTVKLADVAFIPAVNIADAPRYQWRGVLVDPARSFYPLDEMKQMIDVMSAYKMNTLHLHLSEDEGFRVEITNDGRADGDTTDYTQLAIKSGAISYQSAWTSNWSPAQDGRTGYWTQSEFIELVAYAADHGIAIVPEIDGPGHSFSLLHGLAELNTGNSNPKPAAGEDTPAFIQSAQGRSSLATDADITYTVLGHIMDQLDGMIDKGIKASTMPASELKRMYFHLGGDELFLSGGAGNKTERLQEYLGRSGALVKERDKTTIVWNDGLDAVDQIPEGSVVQHWTGNAANNASIQKLLNQRNGKIIMSPAGNTYFPQRPGTETTGVTWACGACTTSNFYQWNPTSSAGTTEDKVLGVEDALWSEHLRSLNDAEFLMYTRMMATAEVGWTQQNRKDYDNWNKRVGDIAIDLMNRGANFHKATEVTSWKGSYAAVDAAEQKVTDGKVLVGRYAEPGLTGTDGLSFTATYTAEGGTAVNLPVTPDMKQTYSQQQLKNGRLVVNGAHMNSIVDVYVTLPSDVLAADSEAVGRLDVSVSSSTYHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O"], "ccd_codes": ["NGY"]}, "7ocr__1__1.B__1.W_1.X": {"sequences": {"1.B": "MVLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH", "1.A": "MVLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["NDP", "F6R", "NDP"]}, "7f22__1__1.B__1.E_1.F": {"sequences": {"1.B": "EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY", "1.A": "EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CC(=O)C(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CC(=O)C(=O)O"], "ccd_codes": ["FMN", "PYR", "FMN", "PYR"]}, "5sgm__1__1.A__1.D": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccc(F)cc3)nc2c1"], "ccd_codes": ["IY2"]}, "7gjf__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "Cn1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1"], "ccd_codes": ["DMS", "QMX"]}, "7gjk__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "COCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QOU"]}, "7gni__1__1.A_1.B__1.E_1.J_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)CN1C[C@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O", "CS(C)=O"], "ccd_codes": ["DMS", "RZF", "DMS"]}, "8ix9__1__2.A__2.D_2.E_2.F": {"sequences": {"2.A": "MDSKQQRIGVIGTGAIGGFYGLMLAHAGHDVHFLLRSEFEAVNRAGLSLNSAVHGFRRLAPVQAYHSAQDMPPCDWLLVGAKTTGNHELAPLIRAAAAPGAKVLLLQNGLGVEERLRPLLPESLHLLGGLCFICVHRGEPGVIEHQAYGGVNLGYHSGPADERRRREIVEEGAALFRESGLESTAMPDLEQARWQKLVWNIPYNGLSVLLKSSTAPLMANADSRSLIEAIMEEVIGAAGACGFILPEGYADQLLAATERMPDYRPSMYHDFAHGRPLELAAIYAAPLARAAAAGYRMPRVEALHQALRFLEAQPR", "1.A": "MDSKQQRIGVIGTGAIGGFYGLMLAHAGHDVHFLLRSEFEAVNRAGLSLNSAVHGFRRLAPVQAYHSAQDMPPCDWLLVGAKTTGNHELAPLIRAAAAPGAKVLLLQNGLGVEERLRPLLPESLHLLGGLCFICVHRGEPGVIEHQAYGGVNLGYHSGPADERRRREIVEEGAALFRESGLESTAMPDLEQARWQKLVWNIPYNGLSVLLKSSTAPLMANADSRSLIEAIMEEVIGAAGACGFILPEGYADQLLAATERMPDYRPSMYHDFAHGRPLELAAIYAAPLARAAAAGYRMPRVEALHQALRFLEAQPR"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=CO", "O=CO", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=CO", "O=CO"], "ccd_codes": ["NDP", "CBX", "CBX", "NDP", "CBX", "CBX"]}, "7ftw__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cn1cc(-c2cccc(CNC(=O)c3cc(Br)ccc3O)c2)cn1"], "ccd_codes": ["YPL"]}, "7f7m__1__1.A__1.C_1.D": {"sequences": {"1.A": "GAGAGAGAGAGMARHFVLNTGAKIPSVGLGTWQSDPGVVGDAVYTAVKAGYRHIDCAKVYGNEKEIGLALKKLFEEGVVKREDLFITSKLWNDRHAPEDVPEALNESLTDLQLDYLDLYLIHWPFRVKKGTNTSPENFITPDIPATWGAMEKCYDAGKARAIGVSNFSSKKLGDLLAVARVHPAVDQVECHPGWQQTKLHNFCQSTGVHLTAYSPLGSPGTTWMNGNVLKEPVIISIAEKLGKTPAQVALRWNIQMGHSVLPKSTNEERIKQNLDVYDWSIPDDLLAKFSEIKQARLLRGNFIVNPQSVYKTHEELWDGEL"}, "smiles": ["O=C(O)C[NH2+]CP(=O)(O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["GPJ", "NAP"]}, "7ems__1__1.A__1.D": {"sequences": {"1.A": "GSMSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGPFDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTAWGKLDSIALGDTLTGGASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQGQIDALLKAVDPSLSINSTFDQLAAAGVAHATPA"}, "smiles": ["C1=CC2=N3->[Fe]45<-N6=C(C=CC6=C(c6ccccc6)c6ccc(n64)C(c4ccccc4)=C13)C(c1ccccc1)=c1ccc(n15)=C2c1ccccc1"], "ccd_codes": ["MQP"]}, "8adr__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSLKVYNSIFDQAYEIDPIPYFNFLRKHDPVHYEESIDAYFVSKYKDVKYILKNNDIFNTKTLAKRAEPVMKDRVLAQMSGQEHKSKKKAILKGMTGKYLENLMPILEKRTNDIINKHIEKKEIDIVNDFGKVFAVQSSMDLLGINLENYEKIREWHNGIAKFITSFNLNDEEIKYSLECSDKLENYLMPLIKDRKKSTKDDLISILLEYKNDENSISDTEILALSLNVLLAATEPVDKTLAYLFYNLLKNPEQFESVKNNPKLIKNAIIETLRYNSPVQLIPRQVSKPFIFNNTELQAGDTVICMIGSANRDPEAYSNPDEFNIHRSSDNKSPFTSHSQNLSFGTGVHTCVGASFSLIQLEMVAILLLKRLKNIKLKTMEITEHGIYTRGPKSMVISFD"}, "smiles": ["OB(O)c1cccnc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["LS9", "HEM"]}, "7zzf__1__2.A_3.A__3.C": {"sequences": {"2.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "3.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "1.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "4.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O"], "ccd_codes": ["KHX", "KHX", "KHX", "KHX"]}, "7gbd__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]2CC(=O)N2)c1"], "ccd_codes": ["KT9"]}, "8ph4__1__1.A_1.B__1.D_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)c1ccc(N(C(=O)C2C=NC(=O)NC2=O)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1", "[Na+]"], "ccd_codes": ["YQN", "NA"]}, "7t5x__1__1.A_1.C__1.I": {"sequences": {"1.A": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nnn[nH]1", "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nnn[nH]1", "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nnn[nH]1"], "ccd_codes": ["F4L", "F4L", "F4L"]}, "7fum__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cc1ccc(-c2cc(C(=O)O)c3[nH]c(CN4CCN(Cc5ccccc5)CC4)nc3c2)c(Cl)c1"], "ccd_codes": ["YU6"]}, "7fan__1__1.A__1.B_1.C": {"sequences": {"1.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY", "2.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY"}, "smiles": ["Cc1cc(N2CC[C@@](C#N)(C3(C)CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1", "O=C(O)[C@@H]1CCCN1", "Cc1cc(N2CC[C@@](C#N)(C3(C)CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["1TI", "PRO", "1TI", "PRO"]}, "7wc6__1__1.A__1.F": {"sequences": {"1.A": "SLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGSGSGDILVGQIDDALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKENK"}, "smiles": ["CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"], "ccd_codes": ["7LD"]}, "8uft__1__1.A_1.B__1.Q_1.R_1.S_1.T": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDNHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDNHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc2cc(-c3ccc4c(c3)CN(C)CCO4)ccc12", "CC(=O)[O-]"], "ccd_codes": ["HEM", "BH4", "WK2", "ACT"]}, "7wdu__1__1.A__1.C": {"sequences": {"1.A": "MAAESSTSTVSNLATMATVTASGREVSSGFGPELAADNQDLPDNPTDKSVHNASGASRWSADRGSGPWWLAYEFPGEATISSVNIAWGNTYATNYSIQTSDDGSNWTDVKTGLKATAQAQWVKTTFDTPIKTRHIRMIATTKSQSWSLSVWEMRTMGTISAVATDPLSRLTPRPLYAQSADGEAFELKKNTCVSVSDGSLLPAVDVMRDELGTSYGLKLAEGTNCPITFTLDENLDVTGHVGSAQSITADEAYTIVSDADSVTVKARSATAGIWAAQTLLQLIGPWTNSTVKLADVAFIPAVNIADAPRYQWRGVLVDPARSFYPLDEMKQMIDVMSAYKMNTLHLHLSEDEGFRVEITNDGRADGDTTDYTQLAIKSGAISYQSAWTSNWSPAQDGRTGYWTQSEFIELVAYAADHGIAIVPEIDGPGHSFSLLHGLAELNTGNSNPKPAAGEDTPAFIQSAQGRSSLATDADITYTVLGHIMDQLDGMIDKGIKASTMPASELKRMYFHLGGDELFLSGGAGNKTERLQEYLGRSGALVKERDKTTIVWNDGLDAVDQIPEGSVVQHWTGNAANNASIQKLLNQRNGKIIMSPAGNTYFPQRPGTETTGVTWACGACTTSNFYQWNPTSSAGTTEDKVLGVEDALWSEHLRSLNDAEFLMYTRMMATAEVGWTQQNRKDYDNWNKRVGDIAIDLMNRGANFHKATEVTSWKGSYAAVDAAEQKVTDGKVLVGRYAEPGLTGTDGLSFTATYTAEGGTAVNLPVTPDMKQTYSQQQLKNGRLVVNGAHMNSIVDVYVTLPSDVLAADSEAVGRLDVSVSSSTYHHHHHH"}, "smiles": ["CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["8R9"]}, "8ase__1__1.B__1.F_1.G": {"sequences": {"1.B": "IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE", "1.A": "TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR"}, "smiles": ["O=C1CCSCc2ccc(cc2)CSC/C=C/CNC(=O)[C@H]2CCCN(C2)C(=O)[C@H](Cc2ccc(Cl)cc2)N1", "O=S(=O)([O-])[O-]", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["NWR", "SO4", "HSR-HSR"]}, "7gi7__1__1.A_1.B__1.L": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1"], "ccd_codes": ["QD9"]}, "7put__1__1.A__1.I": {"sequences": {"1.A": "MSPIPNRVSSGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEPGMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKEDGQTLKATGCUG", "1.B": "MSPIPNRVSSGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEPGMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKEDGQTLKATGCUG"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["FAD", "ATR", "FAD"]}, "7ror__1__1.A__1.C_1.D": {"sequences": {"1.A": "GMETTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK", "1.B": "GMETTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O", "O=C([O-])CC(=O)[O-]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O", "O=C([O-])CC(=O)[O-]"], "ccd_codes": ["YAP", "MLI", "YAP", "MLI"]}, "8c6z__1__1.A__1.C_1.E": {"sequences": {"1.A": "MNTISVKAMSKSSDTTEITSQSTTKLRNVMYYGDWSIWGGQGNFYPKDIPADKLTHLNFAFMDFNSSGELIYCDKDAAIGHPLGNLGVTYGDVNGGILNAFQVLKSENPNLKIGVSLGGWSKSGDFSTIAATPSIRAKFVENVMKFIKYTNMDFVDIDWEYPGDYREPDKTDNINDEGTPNASAGDKENYILLLQDLKEALNKQGKELGKVYELSVALPAGVSKIEKGIDVDKLFNIVDFANIMTYDMAGAWSTTSGHQTALYTNPNAPEEYKGLSVDESVKYYISQGAEREKIVVGAAYYTRGWEQVSDKGTDPNNPGLFGEAAVVNKDADLSPTPGALNEAPMKNGEGGRAGGVWGYNALDKLKSKYTGLKEYWDDSAKAPYLYNSETGAFFTYDNIRSIQEKAKYVKENNLGGIIGWMASQDATTNSTKRDELTTATKESLFGKEDLPKYEIKYTENDITCTVTPVKQSWGSGGVLKMSITNNEKLDESGEVLSTVETSAKTVKNMKVYIKTDGIAITGSQYPAGPVTKEGDYYVIDFGKISDGKLMKAGITFTFDLNLDKAIEDTNNIISIEVSQRMYQTSPEFNRQTIWENTNSPRNKGELEGKPIPNPLLGLDSTRTGHHHHHH"}, "smiles": ["[Cd+2]", "Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C"], "ccd_codes": ["CD", "DW0"]}, "7gib__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12"], "ccd_codes": ["DMS", "QER"]}, "8dxk__1__1.A_1.B__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1"], "ccd_codes": ["T27"]}, "7gc2__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1"], "ccd_codes": ["L7Q"]}, "8oov__1__1.A_1.B__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPFFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE", "1.B": "MGSSHHHHHHSSGLVPRGSHMANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPFFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE", "1.C": "MGSSHHHHHHSSGLVPRGSHMANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPFFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["PAP"]}, "5sjt__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1"], "ccd_codes": ["K5F"]}, "7gc0__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@@H]1CCC2(CC2)C1"], "ccd_codes": ["L4N"]}, "8ad7__1__1.A__1.J": {"sequences": {"1.A": "GAMGDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS", "1.B": "GAMGDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS"}, "smiles": ["N[C@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["DTR"]}, "8d0e__1__1.B__1.D": {"sequences": {"1.B": "SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ", "1.A": "SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ"}, "smiles": ["Cc1c(-c2ccncc2)n[nH]c1NC(=O)CCc1ccc(Cl)cc1", "Cc1c(-c2ccncc2)n[nH]c1NC(=O)CCc1ccc(Cl)cc1"], "ccd_codes": ["Q0C", "Q0C"]}, "8fz1__1__1.A__1.G_1.I_1.K": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS"}, "smiles": ["Cc1cc(N)c(NC(=O)c2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)cc1C", "CS(C)=O", "OCCO"], "ccd_codes": ["YVB", "DMS", "EDO"]}, "8fe9__1__1.A__1.B": {"sequences": {"1.A": "GAMGSGEGPLQSLTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLQPDVLSQPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQPT"}, "smiles": ["CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1"], "ccd_codes": ["WTP"]}, "7scw__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM", "1.B": "QQNEDTCIIRISVEDNNGNMYKSIMLTSQDKTPAVIQRAMLKHNLDSDPAEEYELVQVISEDKELVIPDSANVFYAMNSQVNFDFILRKKNSM"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "GSP"]}, "7yzq__1__1.C__1.O_1.P_1.Q": {"sequences": {"1.C": "MFAGLDLGSTNSKLVIIKEDGSYTFKVVPTRYEPVKAGELLLKNTGEIRNLVVTGYGRVAFNRGKVVTEITCQARGCHELFPEVDYILDLGGQDAKIIKKDGQGRVVNFLMNDKCAAGTGRFLEIILTAIGDDYRDEDLINEENAVPINSMCTVFAESEVISLLARGTSKRAVIAGLFKTTAKRLAKFAESLGKPRKLIFTGGGAKYPALRLFLQKEMGVEVVVPPEPSVTAALGAALIARET", "1.A": "GMDNRELWKVLNVDLEKHDEFLAPVPAVYRELFLNRPNRPRAMAYFDAVVGDIHGIRVHELYNLKQEGKKVFATFCVYVPEEIINATGSACIGLCGGAQYTVPAGETVLPRNLCPLIKSAMGFKIERICPYFQVADYVVGETTCDGKKKAWEILNEYIPVYVMELPQKKEERDRKFWEEEIKDFAQFVEEKTGVKLNAENLRAGIEKINKKRKALKRLSDLRKHNPAPIHGLDVLLINQLAFFDDPERFATKVNELCDELEERVAKGEGVVSKDAPRILITGTPQPIPHWKIHALIEGAGGVVVGEETCIGERYFKDLVEPAADVEGMLKNIAARSLKVNCACFTPNTGRLEDILSMVQKLQVDGVIHYSLQFCQPYGVESYLVGRELERRNIPFLKLESDFSEEDQGQLKTRIEAFLEMIK", "1.B": "GMDNRELWKVLNVDLEKHDEFLAPVPAVYRELFLNRPNRPRAMAYFDAVVGDIHGIRVHELYNLKQEGKKVFATFCVYVPEEIINATGSACIGLCGGAQYTVPAGETVLPRNLCPLIKSAMGFKIERICPYFQVADYVVGETTCDGKKKAWEILNEYIPVYVMELPQKKEERDRKFWEEEIKDFAQFVEEKTGVKLNAENLRAGIEKINKKRKALKRLSDLRKHNPAPIHGLDVLLINQLAFFDDPERFATKVNELCDELEERVAKGEGVVSKDAPRILITGTPQPIPHWKIHALIEGAGGVVVGEETCIGERYFKDLVEPAADVEGMLKNIAARSLKVNCACFTPNTGRLEDILSMVQKLQVDGVIHYSLQFCQPYGVESYLVGRELERRNIPFLKLESDFSEEDQGQLKTRIEAFLEMIK", "1.D": "MFAGLDLGSTNSKLVIIKEDGSYTFKVVPTRYEPVKAGELLLKNTGEIRNLVVTGYGRVAFNRGKVVTEITCQARGCHELFPEVDYILDLGGQDAKIIKKDGQGRVVNFLMNDKCAAGTGRFLEIILTAIGDDYRDEDLINEENAVPINSMCTVFAESEVISLLARGTSKRAVIAGLFKTTAKRLAKFAESLGKPRKLIFTGGGAKYPALRLFLQKEMGVEVVVPPEPSVTAALGAALIARET"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "F[Al-](F)(F)F", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "F[Al-](F)(F)F"], "ccd_codes": ["ADP", "MG", "ALF", "ADP", "MG", "ALF"]}, "7um8__1__1.A_2.B__1.C_1.D": {"sequences": {"1.A": "GDHGMGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK", "2.B": "GDHGMGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK", "1.B": "GDHGMGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK", "2.A": "GDHGMGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12"], "ccd_codes": ["NAD", "NQF", "NAD", "NQF", "NAD", "NQF", "NAD", "NQF"]}, "7u1m__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSTSEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRFLREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKTYLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRRCKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLLAEERQENLPDEIYHVYSFALR"}, "smiles": ["CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1"], "ccd_codes": ["KYF"]}, "8og4__1__1.A__1.G_1.H": {"sequences": {"1.A": "APLVHHHHHHALDENLYFQGALATTLDEADEAGKRIFGPRVGNELCEVKHVLDLCRIRESVSEELLQLEAKRQELNSEIAKLNLKIEACKKSIENAKQDLLQLKNVISQTEHSYKELMAQNQPKLSLPIRLLPEKDDAGLPPPKATRGCRLHNCFDYSRCPLTSGFPVYVYDSDQFVFGSYLDPLVKQAFQATARANVYVTENADIACLYVILVGEMQEPVVLRPAELEKQLYSLPHWRTDGHNHVIINLSRKSDTQNLLYNVSTGRAMVAQSTFYTVQYRPGFDLVVSPLVHAMSEPNFMEIPPQVPVKRKYLFTFQGEKIESLRSSLQEARSFEEEMEGDPPADYDDRIIATLKAVQDSKLDQVLVEFTCKNQPKPSLPTEWALCGEREDRLELLKLSTFALIITPGDPRLVISSGCATRLFEALEVGAVPVVLGEQVQLPYQDMLQWNEAALVVPKPRVTEVHFLLRSLSDSDLLAMRRQGRFLWETYFSTADSIFNTVLAMIRTRIQIPAAPIREEAAAEIPHRSGKAAGTDPNMADNGDLDLGPVETEPPYASPRYLRNFTLTVTDFYRSWNCAPGPFHLFPHTPFDPVLPSEAKFLGSGTGFRPIGGGAGGSGKEFQAALGGNVPREQFTVVMLTYEREEVLMNSLERLNGLPYLNKVVVVWNSPKLPSEDLLWPDIGVPIMVVRTEKNSLNNRFLPWNEIETEAILSIDDDAHLRHDEIMFGFRVWREARDRIVGFPGRYHAWDIPHQSWLYNSNYSCELSMVLTGAAFFHKYYAYLYSYVMPQAIRDMVDEYINCEDIAMNFLVSHITRKPPIKVTSRWTFRCPGCPQALSHDDSHFHERHKCINFFVKVYGYMPLLYTQFRVDSVLFKTRLPHDKTKCFKFI", "1.B": "APLVHHHHHHALDENLYFQGALATTLDEADEAGKRIFGPRVGNELCEVKHVLDLCRIRESVSEELLQLEAKRQELNSEIAKLNLKIEACKKSIENAKQDLLQLKNVISQTEHSYKELMAQNQPKLSLPIRLLPEKDDAGLPPPKATRGCRLHNCFDYSRCPLTSGFPVYVYDSDQFVFGSYLDPLVKQAFQATARANVYVTENADIACLYVILVGEMQEPVVLRPAELEKQLYSLPHWRTDGHNHVIINLSRKSDTQNLLYNVSTGRAMVAQSTFYTVQYRPGFDLVVSPLVHAMSEPNFMEIPPQVPVKRKYLFTFQGEKIESLRSSLQEARSFEEEMEGDPPADYDDRIIATLKAVQDSKLDQVLVEFTCKNQPKPSLPTEWALCGEREDRLELLKLSTFALIITPGDPRLVISSGCATRLFEALEVGAVPVVLGEQVQLPYQDMLQWNEAALVVPKPRVTEVHFLLRSLSDSDLLAMRRQGRFLWETYFSTADSIFNTVLAMIRTRIQIPAAPIREEAAAEIPHRSGKAAGTDPNMADNGDLDLGPVETEPPYASPRYLRNFTLTVTDFYRSWNCAPGPFHLFPHTPFDPVLPSEAKFLGSGTGFRPIGGGAGGSGKEFQAALGGNVPREQFTVVMLTYEREEVLMNSLERLNGLPYLNKVVVVWNSPKLPSEDLLWPDIGVPIMVVRTEKNSLNNRFLPWNEIETEAILSIDDDAHLRHDEIMFGFRVWREARDRIVGFPGRYHAWDIPHQSWLYNSNYSCELSMVLTGAAFFHKYYAYLYSYVMPQAIRDMVDEYINCEDIAMNFLVSHITRKPPIKVTSRWTFRCPGCPQALSHDDSHFHERHKCINFFVKVYGYMPLLYTQFRVDSVLFKTRLPHDKTKCFKFI"}, "smiles": ["[Mn+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MN", "UDP", "MN", "UDP"]}, "8gdk__1__1.A__1.O": {"sequences": {"1.A": "VPVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE"}, "smiles": ["C[C@@H]1CN(C(=O)N2C[C@H](CO)C[C@H](C(=O)Nc3ccc(Cl)c(F)c3)C2)C[C@H](C)N1C"], "ccd_codes": ["Z7N"]}, "8r4x__1__1.A__1.J_1.K_1.L_1.P": {"sequences": {"1.A": "MGVKASQTGFVVLVLLQCCSAYKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEWNDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQLLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGAWRGTTGHHSPLFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSETGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKGNQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFCGQDLRFPLTNAIKDALAAT"}, "smiles": ["OCCO", "OCCO", "OCCO", "C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1"], "ccd_codes": ["EDO", "EDO", "EDO", "XZ0"]}, "7o1b__1__1.A__1.E": {"sequences": {"1.A": "GPMAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS", "1.B": "GPMAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)([O-])O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["G16"]}, "7ggq__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["OQL", "DMS"]}, "7q29__1__1.A__1.G_1.I_1.J_1.O": {"sequences": {"1.A": "LVTDEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNSARSEGPLP"}, "smiles": ["OB(O)O", "Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CN[C@@H](CCc2ccccc2)C(=O)O)cc1", "OCCOCCO", "[Zn+2]"], "ccd_codes": ["BO3", "8JV", "PEG", "ZN2"]}, "8r1p__1__1.A_1.B__1.C": {"sequences": {"1.A": "SMLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPS", "1.B": "ARKRRRHPSGPPTA"}, "smiles": ["Nc1ccc(C=Cc2ccc(C(=O)O)cc2)cc1"], "ccd_codes": ["XIP"]}, "5sgk__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ccccc1-c1cn2c(n1)C[C@H](NC(=O)c1c(C(=O)N3CCC3)cnn1C)CC2"], "ccd_codes": ["IXL"]}, "8ufq__1__1.A_1.B__1.E_1.F_1.K": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTQIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTQIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCC(O)CO", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1"], "ccd_codes": ["HEM", "CRY", "BH4"]}, "7ts2__1__1.A_1.B__1.K_1.L_1.M": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1"], "ccd_codes": ["HEM", "BH4", "K8F"]}, "7fwh__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)CCn1nnc(-c2cc(Cl)cc(Cl)c2)n1"], "ccd_codes": ["N1I"]}, "7zjp__1__1.A__1.C": {"sequences": {"1.A": "GPRSIGTTKLRLVEFSAFLEQQRDPDSYNKHLFVHIGHANHSYSDPLLESVDIRQIYDKFPEKKGGLKELFGKGPQNAFFLVKFWADLNCNIQDDAGAFYGVTSQYESSENMTVTCSTKVCSFGKQVVEKVETEYARFENGRFVYRINRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILLVVTNRDTQETLLCMACVFEVSNSEHGAQHHIYRLVKD"}, "smiles": ["Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1"], "ccd_codes": ["JJU"]}, "8r4o__1__1.A__1.M": {"sequences": {"1.A": "SMPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDR", "1.B": "EVQLVQSGAGVKKPGSSVKVSCKSSGGTSGSSAVSWIRQAPGQGVEWMGGITSIFGPANYAQKFQDRLKITADKATNTVYMELSGLTFEDTAVYYCARVGDYNFWNGHYRSGYYFDLWGRGTLVTVSSGGGGSGGGGSGGGGSAQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNTVNWYQQLPGTAPKLLIYSNTQRPSGVPDRFSGSKSATSASLAISGLQSEDEADYYCAAWDDSLNGHVVFGGGTKVTVLGAAAENLYFQGSHHHHHH"}, "smiles": ["COc1cc(-c2cnn3cc(C(C)(C)C#N)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F"], "ccd_codes": ["XVI"]}, "7gms__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1"], "ccd_codes": ["RNI"]}, "7zwb__1__1.A__1.D": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"], "ccd_codes": ["K7P"]}, "7dw7__1__1.A__1.B_1.JB_1.KB_1.LB": {"sequences": {"1.A": "SGLVPRGSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFADLNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKATDIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSSLTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQEAFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIKNTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMKVETHNHPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRIPGFEQPWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTYEEKVNSHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGPAMNIGLGGGAASSMASGQSDADLDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSNAMPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQLPLFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTPKMTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGDRTVTGMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAASARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAVGEELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVEDVRHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDVAQLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIAALGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALAGDRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKANDTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVASHVEMAAAFHRAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSILFNHRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRFVRNHSDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLAALESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPHPERVFRTVANSWHPENWGEDSPWMRIFRNARKQLG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "MG", "MG"]}, "8a9v__1__2.A_3.A__3.C": {"sequences": {"2.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "3.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "1.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "4.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH"}, "smiles": ["NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCOC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCOC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCOC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCOC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["LAW", "LAW", "LAW", "LAW"]}, "7z62__1__2.A_2.B__2.C_2.D": {"sequences": {"2.A": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "2.B": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "1.A": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "1.B": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS"}, "smiles": ["[Ca+2]", "C=C(c1ccc(OC)cc1)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1", "[Ca+2]", "C=C(c1ccc(OC)cc1)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1"], "ccd_codes": ["CA", "IEC", "CA", "IEC"]}, "7ngg__1__2.A__2.B": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "CC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1"], "ccd_codes": ["U9W", "U9W"]}, "7uor__1__1.A__1.G_1.H": {"sequences": {"1.A": "MKSSHHHHHHENLYFQSNYDWFSEMRKKDPVYYDGNIWQVFSYRYTKEVLNNFSKFSSDLTGYHERLEDLRNGKIRFDIPTRYTMLTSDPPLHDELRSMSADIFSPQKLQTLETFIRETTRSLLDSIDPREDDIVKKLAVPLPIIVISKILGLPIEDKEKFKEWSDLVAFRWGKPGEIFELGKKYLELIGYVKDHLNSGTEVVSRVVNSNLSDIEKLGYIILLLIAGNEGTTNLISNSVIDFTRFNLWQRIREENLYLKAIEEALRYSPPLMRTVRKTKERVKLGDQTIEEGEYVRVWIASANRDEEVFHDGEKFIPDRNPNPHLSFGSGIHLGLGAPLARLEARIAIEEFSKRFRHIEILDTEKVPNEVLNGYKRLVVRLKSNE"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Ir]35(C=O)<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCCN(CCO)C(CO)(CO)CO"], "ccd_codes": ["HIR", "BTB"]}, "7dow__1__1.A_1.B__1.C": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["HD3"]}, "7n1r__1__1.A__1.P_1.Q_1.R": {"sequences": {"1.A": "SEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSVGGTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISK"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "O=P([O-])([O-])[O-]"], "ccd_codes": ["MG", "AMP", "PO4"]}, "7twu__1__1.B__1.N": {"sequences": {"1.B": "HHHHHHLVPRGSMSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL", "1.A": "HHHHHHLVPRGSMSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC[C@H]2CNCc3c2ccc(Cl)c3Cl)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["SAH", "KNX"]}, "5sgs__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1CC[C@H]1CCN(c2ccccn2)C1"], "ccd_codes": ["IYN"]}, "7eji__1__1.D__1.V_1.W": {"sequences": {"1.D": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.A": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.B": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.C": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C1c2ccccc2C(=O)N1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "C=C(C)C(=O)OC"], "ccd_codes": ["NAP", "J66", "NAP", "J69"]}, "8iqd__1__1.A__1.E_1.G_1.H": {"sequences": {"1.A": "GSLAEVQALETLLARELSVFLTEPGSKKTNIINRITGKTYALPSTELLRFYEHLEQCRKQGALMYFLERQGTYSGLMLDYDLKLNTNAAPSLESSVLSRLCHRIFVHIKNSSVLPEGSHKIHFFFTLKPEAVQGKYGFHVLIPGLKMAASTKKSIIASLQHDATVQKILHEQGVANPESCLDPHSASVPSLLYGSSKLNHRPYQLKTGFELVFDSSDPDYIPIHQIKNIESYNLVSELSLTNEQGSLVRPVYCA"}, "smiles": ["[Mn+2]", "[Mn+2]", "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1"], "ccd_codes": ["MN", "MN", "DCP"]}, "7gjp__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21"], "ccd_codes": ["DMS", "QPQ"]}, "7bnc__1__1.A__1.K": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(O)CSc1ccc2c3c(cccc13)CC2"], "ccd_codes": ["U5B"]}, "8jbi__1__2.C_2.D__2.I_2.M": {"sequences": {"2.C": "GAIDQTDASQPAAIEAFINSPEFQKNIRMRDIEKNKIGSGSYGTVYRLHDDFVVKIPVNERGIKVDVNSPEHRNSHPDRVSKYLNMANDDKNFSRSAIMNINGKDVTVLVSKYIQGQEFDVEDEDNYRMAEALLKSRGVYMHDINILGNILVKEGVLFFVDGDQIVLSQESRQQ", "2.D": "GAIDQTDASQPAAIEAFINSPEFQKNIRMRDIEKNKIGSGSYGTVYRLHDDFVVKIPVNERGIKVDVNSPEHRNSHPDRVSKYLNMANDDKNFSRSAIMNINGKDVTVLVSKYIQGQEFDVEDEDNYRMAEALLKSRGVYMHDINILGNILVKEGVLFFVDGDQIVLSQESRQQ", "1.A": "GAIDQTDASQPAAIEAFINSPEFQKNIRMRDIEKNKIGSGSYGTVYRLHDDFVVKIPVNERGIKVDVNSPEHRNSHPDRVSKYLNMANDDKNFSRSAIMNINGKDVTVLVSKYIQGQEFDVEDEDNYRMAEALLKSRGVYMHDINILGNILVKEGVLFFVDGDQIVLSQESRQQ", "1.B": "GAIDQTDASQPAAIEAFINSPEFQKNIRMRDIEKNKIGSGSYGTVYRLHDDFVVKIPVNERGIKVDVNSPEHRNSHPDRVSKYLNMANDDKNFSRSAIMNINGKDVTVLVSKYIQGQEFDVEDEDNYRMAEALLKSRGVYMHDINILGNILVKEGVLFFVDGDQIVLSQESRQQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AMP", "MG", "AMP", "MG"]}, "8a6v__1__1.A__1.C_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA", "1.B": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA"}, "smiles": ["[Mg+2]", "[Mg+2]", "[Mg+2]", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]", "[Mg+2]", "[Mg+2]", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["MG", "MG", "MG", "IPE", "IPE", "MG", "MG", "MG", "IPE"]}, "7zqk__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "1.B": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "2.A": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "2.B": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=S(=O)([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=S(=O)([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=S(=O)([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["NAD", "SO4", "NAD", "SO4", "NAD", "SO4", "NAD", "SO4"]}, "7ysx__1__1.B__1.J": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS", "1.A": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS"}, "smiles": ["CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O", "CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O"], "ccd_codes": ["JU3", "JU3"]}, "7nud__1__1.B__1.D": {"sequences": {"1.B": "MSLSKKRKLESGDSGGAGAGGEGAEEENGGEQEAAPPRPRRTKSERDQLYYECYSDVSVHEEMIADQVRTEAYRLGILKNWAALRGKTVLDVGAGTGILSIFCAQAGARRVYAVEASAIWQQAREVVRLNGLEDRVHVLPGPVETVELPERVDAIVSEWMGYGLLHESMLSSVLHARTKWLKEGGLLLPASAELFVAPISDQMLEWRLGFWSQVKQHYGVDMSCMESFATRCLMGHSEIVVQDLSGEDVLARPQRFAQLELARAGLEQELEAGVGGRFRCSCYGSAPLHGFAVWFQVTFPGGDSEKPLVLSTSPLHPATHWKQALLYLNEPVPVEQDTDISGEITLLPSPDNPRRLRILLRYKVGDHEEKTKDFAMEDGSENLYFQ", "1.A": "MSLSKKRKLESGDSGGAGAGGEGAEEENGGEQEAAPPRPRRTKSERDQLYYECYSDVSVHEEMIADQVRTEAYRLGILKNWAALRGKTVLDVGAGTGILSIFCAQAGARRVYAVEASAIWQQAREVVRLNGLEDRVHVLPGPVETVELPERVDAIVSEWMGYGLLHESMLSSVLHARTKWLKEGGLLLPASAELFVAPISDQMLEWRLGFWSQVKQHYGVDMSCMESFATRCLMGHSEIVVQDLSGEDVLARPQRFAQLELARAGLEQELEAGVGGRFRCSCYGSAPLHGFAVWFQVTFPGGDSEKPLVLSTSPLHPATHWKQALLYLNEPVPVEQDTDISGEITLLPSPDNPRRLRILLRYKVGDHEEKTKDFAMEDGSENLYFQ"}, "smiles": ["[H]/N=C(\\NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["LRZ"]}, "7z1w__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["Clc1ccc2c(c1)sc1nncn12"], "ccd_codes": ["I9L"]}, "8cvf__1__1.A__1.D_1.E_1.F_1.G": {"sequences": {"1.A": "MATLVSNWSTNNVSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQLSDEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKPYKINAGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA"}, "smiles": ["CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2", "O=C(O)CCC(=O)O", "[V+3]", "O"], "ccd_codes": ["HYO", "SIN", "V", "DIS"]}, "8rb6__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Oc1cccc(-c2ccc(Nc3cccc4onc(O)c34)cc2)c1"], "ccd_codes": ["NAP", "YMC"]}, "7l3m__1__1.A__1.B_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "GSMPPQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM"}, "smiles": ["[Mn+2]", "C=C(OP(=O)(O)O)C(=O)O", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=C=O", "[Mn+2]"], "ccd_codes": ["MN", "PEP", "GDP", "CO2", "MN"]}, "8cou__1__1.A__1.V": {"sequences": {"1.A": "MSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA", "1.B": "MSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA"}, "smiles": ["COc1ccc(C(=O)O)cc1NC(C)=O", "COc1ccc(C(=O)O)cc1NC(C)=O"], "ccd_codes": ["VCZ", "VCZ"]}, "8ot8__1__1.C__1.I_1.J": {"sequences": {"1.C": "MTMRSTNWAGNVVYRASELHRPASLDELRRVVARSPKVRVLGSGHSFNEITDTEGALVSLEALPPEVEIDRATGTARVAAGLRYGELSARLHAAGYALPNLASLPHICVAGACATGTHGSGDGIGGLAGSVTAVELVTADGDLVTLSRDADPDRFPGAVVSLGALGAVVTMTLRLEPAFQVRQRVYENLPAEALDDHFDEIMASGYSVSLFTDWRGDRIRQVWVKERVGDPAAGGEEREPVVAALGATPADGPRHPVPGMPAANCTEQLGVPGPWHERLPHFRLGFTPSSGDELQAEYLLPRRHAVAAFHALAGIADRIAPVLHISEIRTVAADDLWLSPFHGRNTVAFHFTWKPDEAAVREVLSLMEEVLAPFEPRPHWGKLFAIPPKVLRSRYDRIGDFRALARELDPSGKFANAFVAHHVLDDE", "1.A": "MTMRSTNWAGNVVYRASELHRPASLDELRRVVARSPKVRVLGSGHSFNEITDTEGALVSLEALPPEVEIDRATGTARVAAGLRYGELSARLHAAGYALPNLASLPHICVAGACATGTHGSGDGIGGLAGSVTAVELVTADGDLVTLSRDADPDRFPGAVVSLGALGAVVTMTLRLEPAFQVRQRVYENLPAEALDDHFDEIMASGYSVSLFTDWRGDRIRQVWVKERVGDPAAGGEEREPVVAALGATPADGPRHPVPGMPAANCTEQLGVPGPWHERLPHFRLGFTPSSGDELQAEYLLPRRHAVAAFHALAGIADRIAPVLHISEIRTVAADDLWLSPFHGRNTVAFHFTWKPDEAAVREVLSLMEEVLAPFEPRPHWGKLFAIPPKVLRSRYDRIGDFRALARELDPSGKFANAFVAHHVLDDE", "1.B": "MTMRSTNWAGNVVYRASELHRPASLDELRRVVARSPKVRVLGSGHSFNEITDTEGALVSLEALPPEVEIDRATGTARVAAGLRYGELSARLHAAGYALPNLASLPHICVAGACATGTHGSGDGIGGLAGSVTAVELVTADGDLVTLSRDADPDRFPGAVVSLGALGAVVTMTLRLEPAFQVRQRVYENLPAEALDDHFDEIMASGYSVSLFTDWRGDRIRQVWVKERVGDPAAGGEEREPVVAALGATPADGPRHPVPGMPAANCTEQLGVPGPWHERLPHFRLGFTPSSGDELQAEYLLPRRHAVAAFHALAGIADRIAPVLHISEIRTVAADDLWLSPFHGRNTVAFHFTWKPDEAAVREVLSLMEEVLAPFEPRPHWGKLFAIPPKVLRSRYDRIGDFRALARELDPSGKFANAFVAHHVLDDE", "1.D": "MTMRSTNWAGNVVYRASELHRPASLDELRRVVARSPKVRVLGSGHSFNEITDTEGALVSLEALPPEVEIDRATGTARVAAGLRYGELSARLHAAGYALPNLASLPHICVAGACATGTHGSGDGIGGLAGSVTAVELVTADGDLVTLSRDADPDRFPGAVVSLGALGAVVTMTLRLEPAFQVRQRVYENLPAEALDDHFDEIMASGYSVSLFTDWRGDRIRQVWVKERVGDPAAGGEEREPVVAALGATPADGPRHPVPGMPAANCTEQLGVPGPWHERLPHFRLGFTPSSGDELQAEYLLPRRHAVAAFHALAGIADRIAPVLHISEIRTVAADDLWLSPFHGRNTVAFHFTWKPDEAAVREVLSLMEEVLAPFEPRPHWGKLFAIPPKVLRSRYDRIGDFRALARELDPSGKFANAFVAHHVLDDE"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(CO)[C@@H](O)[C@H](O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(CO)[C@@H](O)[C@H](O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(CO)[C@@H](O)[C@H](O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(CO)[C@@H](O)[C@H](O)CO"], "ccd_codes": ["FAD", "XUL", "FAD", "XUL", "FAD", "XUL", "FAD", "XUL"]}, "8se6__1__1.A_1.B__1.F": {"sequences": {"1.A": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV", "1.B": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV"}, "smiles": ["CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(N2CC(CC(F)(F)F)C2)c1"], "ccd_codes": ["ZWA"]}, "8g63__1__1.A__1.B": {"sequences": {"1.A": "GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21"], "ccd_codes": ["YXT"]}, "7ngs__1__1.A__1.B": {"sequences": {"1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CCCCCNC(=O)N1CCC(C)CC1", "CCCCCNC(=O)N1CCC(C)CC1"], "ccd_codes": ["UB5", "UB5"]}, "7se9__1__1.A__1.C_1.D": {"sequences": {"1.A": "SNAGKNVMVEPHRHEGVFICRGKEDALVTKNLVPGESVYGEKRVSISEGDDKIEYRAWNPFRSKLAAAILGGVDQIHIKPGAKVLYLGAASGTTVSHVSDIVGPDGLVYAVEFSHRSGRDLINLAKKRTNIIPVIEDARHPHKYRMLIAMVDVIFADVAQPDQTRIVALNAHTFLRNGGHFVISIKANCIDSTASAEAVFASEVKKMQQENMKPQEQLTLEPYERDHAVVVGVYRPPPKVKN"}, "smiles": ["Cc1cn2cc(C(F)(F)F)cc2c(=O)[nH]1", "O=CO"], "ccd_codes": ["8W1", "CBX"]}, "7fgp__1__1.A__1.C_1.G": {"sequences": {"1.A": "MGSSHHHHHHSQDLKAIVVGAGVIGSSVAYRLAQGGAQVTLVEADRVGGGTSCVSYAWVNACEKLTSHSYYKLNYAGRQAHEAILDEFESPAWYHRPGVLQWQHAEAEAGGRDDNDPLDKYRQLVEWGYPAELIDARDVRELEPQINADAIGNAPVIHYPQDGWLDPTLYAGSLTEAAMVRHGLTLVRGKVAGLVVESGRCTGVRLDDGSVLGADAVINCSGRWSNETVGEGAPHVPLAPTVGLIAYTAPAGIGLRRALRTPLVNMRPDGAGRLLLRSNELDQLVGNHDAPALDHPQALELLRRAEATVPALASVGIEAVRIAIRPIPQDSYSAVGPVPNLGNYWVAVTHSGVTLGAFIGEALADEVLNGRPRPELDDFRPARFFEQEPA", "1.B": "MGSSHHHHHHSQDLKAIVVGAGVIGSSVAYRLAQGGAQVTLVEADRVGGGTSCVSYAWVNACEKLTSHSYYKLNYAGRQAHEAILDEFESPAWYHRPGVLQWQHAEAEAGGRDDNDPLDKYRQLVEWGYPAELIDARDVRELEPQINADAIGNAPVIHYPQDGWLDPTLYAGSLTEAAMVRHGLTLVRGKVAGLVVESGRCTGVRLDDGSVLGADAVINCSGRWSNETVGEGAPHVPLAPTVGLIAYTAPAGIGLRRALRTPLVNMRPDGAGRLLLRSNELDQLVGNHDAPALDHPQALELLRRAEATVPALASVGIEAVRIAIRPIPQDSYSAVGPVPNLGNYWVAVTHSGVTLGAFIGEALADEVLNGRPRPELDDFRPARFFEQEPA"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY"]}, "8sua__1__1.A__1.B": {"sequences": {"1.A": "MSASAELEPDVKGRILDAAADAFMARGFANTTIDDIADEVGATKGLIYYHFRSKFDIFLAVYEDGMRRVRERVEPHSTAPGTGHQRLEAMSIAHLENLMTELGYHHVVHQGVRHQDSTALKVRQRDALTALNELRRDYERMFRRVIAEGIADGSLRRVDEALATRTLLSNLNAVDVWYRKIEGQTGEEIRELASQVVDMLIGGLAD", "2.A": "MSASAELEPDVKGRILDAAADAFMARGFANTTIDDIADEVGATKGLIYYHFRSKFDIFLAVYEDGMRRVRERVEPHSTAPGTGHQRLEAMSIAHLENLMTELGYHHVVHQGVRHQDSTALKVRQRDALTALNELRRDYERMFRRVIAEGIADGSLRRVDEALATRTLLSNLNAVDVWYRKIEGQTGEEIRELASQVVDMLIGGLAD"}, "smiles": ["NC1(CO)CO[B-]2(OCC(O)CO2)OC1", "NC1(CO)CO[B-]2(OCC(O)CO2)OC1"], "ccd_codes": ["YT9", "YT9"]}, "7vwt__1__1.B__1.H": {"sequences": {"1.B": "GPSTVQELDLAGITDSGLRADYIASSQLFRKIGRGRFLGRYMMHPAKRPYFDTFFSFVCYIDDLADDINLSVDVRARRLDEWQRTYLAIAKGEDEHPLSLSEQTDAALARALVHTLRTWDLPYLRVPEFVDGHRKALTTYEYADQEELDDFLETVTLLPAIWINQIFEPISEDAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPLDHLARFGLTRADLDRQIGSGYISDALRELIQFEIDIAREHMNAGRSWPQTLHPTARIFMETDIQTHDSMFPEMIKDDYAFFKSPLDFVSGRMIPRTAKAIARARKANQQATRAGYRIRPPYRGTEA", "1.A": "GPSTVQELDLAGITDSGLRADYIASSQLFRKIGRGRFLGRYMMHPAKRPYFDTFFSFVCYIDDLADDINLSVDVRARRLDEWQRTYLAIAKGEDEHPLSLSEQTDAALARALVHTLRTWDLPYLRVPEFVDGHRKALTTYEYADQEELDDFLETVTLLPAIWINQIFEPISEDAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPLDHLARFGLTRADLDRQIGSGYISDALRELIQFEIDIAREHMNAGRSWPQTLHPTARIFMETDIQTHDSMFPEMIKDDYAFFKSPLDFVSGRMIPRTAKAIARARKANQQATRAGYRIRPPYRGTEA"}, "smiles": ["CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O", "CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O"], "ccd_codes": ["AO6", "AO6"]}, "8e23__1__1.A__1.I": {"sequences": {"1.A": "GASSSSESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSLTSSKTGFPIKGCDDTLVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPNRELGRQFSTSKDVLNKLKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRDFEIKMPTLADRGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKSHGHREGMLQSDQTGGMFCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV"}, "smiles": ["CN(C(=S)Cn1[nH]c2cccc-2c1C(F)(F)F)c1ccccc1"], "ccd_codes": ["UAF"]}, "7tsg__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN(C)C)c1"], "ccd_codes": ["HEM", "BH4", "KL0"]}, "7fur__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1"], "ccd_codes": ["MG", "MG", "ATP", "JUJ"]}, "7lvy__1__1.A__1.B_1.D": {"sequences": {"1.A": "MRGSHHHHHHGMASMTGGQQMGRDLYDDDDKDHPFMKIFFIPMDAFGHVNACIGLARMLSEFEHQCIFAVPKRWCKPIEEYNFKVEIVKDPTVPDDQDLQKKNGDFVNRYSHTLSKTPREQFIELLIPSINRDIHYAKIIDGQIPTILESIDPDLIIIDFYVTLPSVVNSGKPWIHLTSCNPLNLYAGPNVPPSCFGLSIDTDPDTVISYKQFIAESMKDVKSDFDEWLVSKGVKPEPFAISKSSPYLNVYSFPSDLDYSEFGPVPDKCFRLDHMVRLVQEDPLGFDEKFFDRPGKKILFSLGSMGAADVELMKRLVGILGKSKHLFIVSKGLFHDKYELPENMIGAKFLNQMAILPRVDLVIHHGGNNTFVESLYFGKPSIVLPLFGDQHDNGRRAEDKKIGRSFRPHHVTEDELLMAIDELLNDKELNNRVLKIGENIRNSKSIDDFNKKIEEIIKVHK"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["UDP", "BGC"]}, "7s5f__1__1.A__1.E_1.F": {"sequences": {"1.A": "MAITLNSGFKMPVLGLGVWRMDRNEIKNLLLSAINLGYRHFDCAADYKNELEVGEAFKEAFDTDLVKREDLFITTKLWNSDHGHVIEACKNSLKKLQLEYLDLYLIHFPMASKHSGIGTTRSILDDEGVLEVDTTISLEATWHEMEKLVEMGLVRSIGISNYDVYLTRDILSYSKIKPAVNQIETHPYFQRDSLIKFCHKYGIAITAHTPLGGALANTERFGSVSCLDDPVLKKLSDKHNKSPAQIVLRWGVQRNTIVIPKSSKTKRLEENLNIFDFELSKEDMELIKTMERNQRSNTPAKAWGIDVYA", "2.D": "MAITLNSGFKMPVLGLGVWRMDRNEIKNLLLSAINLGYRHFDCAADYKNELEVGEAFKEAFDTDLVKREDLFITTKLWNSDHGHVIEACKNSLKKLQLEYLDLYLIHFPMASKHSGIGTTRSILDDEGVLEVDTTISLEATWHEMEKLVEMGLVRSIGISNYDVYLTRDILSYSKIKPAVNQIETHPYFQRDSLIKFCHKYGIAITAHTPLGGALANTERFGSVSCLDDPVLKKLSDKHNKSPAQIVLRWGVQRNTIVIPKSSKTKRLEENLNIFDFELSKEDMELIKTMERNQRSNTPAKAWGIDVYA"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"], "ccd_codes": ["NAP", "CS2"]}, "7tsm__1__1.A_1.B__1.P_1.Q_1.R": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1"], "ccd_codes": ["HEM", "BH4", "K90"]}, "8wg1__1__1.A__1.E_1.I_1.K": {"sequences": {"1.A": "SDLKSPDGNFLMHFSLEADGTPVYKLIYKGKDVIKASKLGFTLKNDNKSLLNDFKIEDTKTSSFDENWKPVWGEVSSIRNNYNELAVSLSQKETDRKMIIRFRLFDDGLGFRYEFPQQNNLIYFTIKEERTQFAMAGDHTAYWIPGDYDTQEYNYSTSKLSEIRGLMEKAYTKGNASQTSFSPTGVQTSLMMKSQDGLYINLHEAALINYSCMHLNLDDKNFVFESWLTPDSHGDKGKMQAPCKTPWRTVIVSDDARNILASKLTYNLNEPSKIQETSWIKPTKYVGVWWEMISGKSTWSYTDEFPSVQLGVTDFSKAKPNRKHGATTANVKRYIDFAAKNGFDAVLVEGWNEGWEDWIGHEKDYVFDFVTPYPDFDIKGLNEYAHAKKVKLIMHHETSGAVRNYERHMDAAYKLMKQYGYDAVKSGYVGNILPLGETHYSQWTNNHYQYAIEKAADYQIMVNAHEAVRPTGIARTYPNLIGNEAARGTQYQAFGNDRNNANHVTILPFTRLIGGPMDYTPGIFEMDVTNGSHVNATIANQLALYVTMYSPLQMAADFPENYERFADAFQFIKDVAVDWDDSRYLEAEPGQYITVARKAKGTDNWFLGNVNGETARVSNIDLGFLEKGKKYTAVIYADAKDANYKTNTQAYTIRKVVVTSNSKLSQFSASGGGYAISFYPVADAA", "1.B": "SDLKSPDGNFLMHFSLEADGTPVYKLIYKGKDVIKASKLGFTLKNDNKSLLNDFKIEDTKTSSFDENWKPVWGEVSSIRNNYNELAVSLSQKETDRKMIIRFRLFDDGLGFRYEFPQQNNLIYFTIKEERTQFAMAGDHTAYWIPGDYDTQEYNYSTSKLSEIRGLMEKAYTKGNASQTSFSPTGVQTSLMMKSQDGLYINLHEAALINYSCMHLNLDDKNFVFESWLTPDSHGDKGKMQAPCKTPWRTVIVSDDARNILASKLTYNLNEPSKIQETSWIKPTKYVGVWWEMISGKSTWSYTDEFPSVQLGVTDFSKAKPNRKHGATTANVKRYIDFAAKNGFDAVLVEGWNEGWEDWIGHEKDYVFDFVTPYPDFDIKGLNEYAHAKKVKLIMHHETSGAVRNYERHMDAAYKLMKQYGYDAVKSGYVGNILPLGETHYSQWTNNHYQYAIEKAADYQIMVNAHEAVRPTGIARTYPNLIGNEAARGTQYQAFGNDRNNANHVTILPFTRLIGGPMDYTPGIFEMDVTNGSHVNATIANQLALYVTMYSPLQMAADFPENYERFADAFQFIKDVAVDWDDSRYLEAEPGQYITVARKAKGTDNWFLGNVNGETARVSNIDLGFLEKGKKYTAVIYADAKDANYKTNTQAYTIRKVVVTSNSKLSQFSASGGGYAISFYPVADAA"}, "smiles": ["OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", "[Ca+2]", "OCCO", "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", "[Ca+2]"], "ccd_codes": ["BGC-AGC-AGC", "CA", "EDO", "BGC-AGC-AGC", "CA"]}, "8gju__1__1.A_1.B_1.C__1.K_1.L": {"sequences": {"1.A": "SMKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD", "1.B": "SMKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD", "1.C": "MSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDTVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGVSTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSVAENLYFQS", "1.D": "MSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDTVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGVSTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSVAENLYFQS"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GDP", "MG", "GDP", "MG"]}, "8dcd__1__1.A__1.E_1.Q_1.R": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMVVPLKRIDKIRWEIPKFDKRMRVPGRVYADEVLLEKMKNDRTLEQATNVAMLPGIYKYSIVMPDGHQGYGFPIGGVAAFDVKEGVISPGGIGYDINCGVRLIRTNLTEKEVRPRIKQLVDTLFKNVPSGVGSQGRIKLHWTQIDDVLVDGAKWAVDNGYGWERDLERLEEGGRMEGADPEAVSQRAKQRGAPQLGSLGSGNHFLEVQVVDKIFDPEVAKAYGLFEGQVVVMVHTGSRGLGHQVASDYLRIMERAIRKYRIPWPDRELVSVPFQSEEGQRYFSAMKAAANFAWANRQMITHWVRESFQEVFKQDPEGDLGMDIVYDVAHNIGKVEEHEVDGKRVKVIVHRKGATRAFPPGHEAVPRLYRDVGQPVLIPGSMGTASYILAGTEGAMKETFGSTCHGAGRVLSRKAATRQYRGDRIRQELLNRGIYVRAASMRVVAEEAPGAYKNVDNVVKVVSEAGIAKLVARMRPIGVAKG"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Zn+2]", "[Zn+2]"], "ccd_codes": ["GTP", "ZN2", "ZN2"]}, "7s04__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MAHHHHHHMTQSVCILGVTGSIGRSTLKILGQHPDKYSVFAVSAHSRISELVEICKQFRPKVVVVPEQKIAELKTLFAQQNISDIDVLAGQEGLVDIASHTDVDIVMAAIVGAAGLLPTLAAVKAGKRVLLANKEALVMSGEIMMQAARDHQALLLPVDSEHNAIFQSLPHNYLQADRTGQPQLGVSKILLTASGGPFLNHSLEQLVHVTPQQACKHPNWSMGQKISVDSATLMNKGLELIEACHLFSISEHFVTVVVHPQSIIHSMVQYVDGSTLAQMGNPDMCTPIAHALAWPERLQTNVPALDLFEYSQLNFQAPDTQKFPALNLARQAMRAGGLAPTILNAANEIAVEAFLMERIGFTSIPQVVEHTLEKLENAAAESIECILDKDKVARSVAQQYISSIGG", "1.A": "MAHHHHHHMTQSVCILGVTGSIGRSTLKILGQHPDKYSVFAVSAHSRISELVEICKQFRPKVVVVPEQKIAELKTLFAQQNISDIDVLAGQEGLVDIASHTDVDIVMAAIVGAAGLLPTLAAVKAGKRVLLANKEALVMSGEIMMQAARDHQALLLPVDSEHNAIFQSLPHNYLQADRTGQPQLGVSKILLTASGGPFLNHSLEQLVHVTPQQACKHPNWSMGQKISVDSATLMNKGLELIEACHLFSISEHFVTVVVHPQSIIHSMVQYVDGSTLAQMGNPDMCTPIAHALAWPERLQTNVPALDLFEYSQLNFQAPDTQKFPALNLARQAMRAGGLAPTILNAANEIAVEAFLMERIGFTSIPQVVEHTLEKLENAAAESIECILDKDKVARSVAQQYISSIGG"}, "smiles": ["CC(=O)N(O)CCCP(=O)(O)O", "[Mg+2]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CC(=O)N(O)CCCP(=O)(O)O", "[Mg+2]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["F98", "MG", "NDP", "F98", "MG", "NDP"]}, "7bo3__1__1.A__1.M_1.N": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["OCC(O)CO", "CN(CCc1c[nH]c2ccccc12)CCC1CCCCCC1"], "ccd_codes": ["CRY", "IA4"]}, "7wgn__1__1.A__1.B": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O"], "ccd_codes": ["P7F"]}, "7w1e__1__1.A_1.C__1.K_1.X": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMALIRLVAPERVFSDLASMVAYPNFQVQDKITLLGSAGGDFTFTTTASVVDNGTVFAVPGGYLLRKFVGPAYSSWFSNWTGIVTFMSAPNRHLVVDTVLQATSVLNIKSNSTLEFTDTGRILPDAAVARQVLNITGSAPSVFVPLAADAAAGSKVITVAAGALSAVKGTYLYLRSNKLCDGGPNTYGVKISQIRKVVGVSTSGGVTSIRLDKTLHYNYYLSDAAEVGIPTMVENVTLVSPYINEFGYDDLNRFFTIGISANFAADLHIQDGVIIGNKRPGASDIEGRSAIKFNNCVDSTVKGTCFYNIGWYGVEVLGCSEDTEVHDIHAMDVRHAISLNWQSTADGDKWGEPIEFLGVNCEAYSTTQAGFDTHDIGKRVKFVRCVSYDSAAAGFQARTNGVEYLNCRAYRAAMDGFASNTGVAFPIYRECLAYDNVRSGFNCSYGGGYVYDCEAHGSQNGVRINGGRVKGGRYTRNSSSHIFVTKDVAETAQTSLEIDGVSMRYDGTGRAVYFHGTVGIDPTLVSMSNNDMTGHGLFWALLSGYTVQPTPPRMSRNLLDDTGIRGVATLVAGEATVNARVRGNFGSVANSFKWVSEVKLTRLTFPSSAGALTVTSVAQNQDVPTPNPDLNSFVIRSSNAADVSQVAWEVYL", "1.C": "MGSSHHHHHHSSGLVPRGSHMALIRLVAPERVFSDLASMVAYPNFQVQDKITLLGSAGGDFTFTTTASVVDNGTVFAVPGGYLLRKFVGPAYSSWFSNWTGIVTFMSAPNRHLVVDTVLQATSVLNIKSNSTLEFTDTGRILPDAAVARQVLNITGSAPSVFVPLAADAAAGSKVITVAAGALSAVKGTYLYLRSNKLCDGGPNTYGVKISQIRKVVGVSTSGGVTSIRLDKTLHYNYYLSDAAEVGIPTMVENVTLVSPYINEFGYDDLNRFFTIGISANFAADLHIQDGVIIGNKRPGASDIEGRSAIKFNNCVDSTVKGTCFYNIGWYGVEVLGCSEDTEVHDIHAMDVRHAISLNWQSTADGDKWGEPIEFLGVNCEAYSTTQAGFDTHDIGKRVKFVRCVSYDSAAAGFQARTNGVEYLNCRAYRAAMDGFASNTGVAFPIYRECLAYDNVRSGFNCSYGGGYVYDCEAHGSQNGVRINGGRVKGGRYTRNSSSHIFVTKDVAETAQTSLEIDGVSMRYDGTGRAVYFHGTVGIDPTLVSMSNNDMTGHGLFWALLSGYTVQPTPPRMSRNLLDDTGIRGVATLVAGEATVNARVRGNFGSVANSFKWVSEVKLTRLTFPSSAGALTVTSVAQNQDVPTPNPDLNSFVIRSSNAADVSQVAWEVYL", "1.B": "MGSSHHHHHHSSGLVPRGSHMALIRLVAPERVFSDLASMVAYPNFQVQDKITLLGSAGGDFTFTTTASVVDNGTVFAVPGGYLLRKFVGPAYSSWFSNWTGIVTFMSAPNRHLVVDTVLQATSVLNIKSNSTLEFTDTGRILPDAAVARQVLNITGSAPSVFVPLAADAAAGSKVITVAAGALSAVKGTYLYLRSNKLCDGGPNTYGVKISQIRKVVGVSTSGGVTSIRLDKTLHYNYYLSDAAEVGIPTMVENVTLVSPYINEFGYDDLNRFFTIGISANFAADLHIQDGVIIGNKRPGASDIEGRSAIKFNNCVDSTVKGTCFYNIGWYGVEVLGCSEDTEVHDIHAMDVRHAISLNWQSTADGDKWGEPIEFLGVNCEAYSTTQAGFDTHDIGKRVKFVRCVSYDSAAAGFQARTNGVEYLNCRAYRAAMDGFASNTGVAFPIYRECLAYDNVRSGFNCSYGGGYVYDCEAHGSQNGVRINGGRVKGGRYTRNSSSHIFVTKDVAETAQTSLEIDGVSMRYDGTGRAVYFHGTVGIDPTLVSMSNNDMTGHGLFWALLSGYTVQPTPPRMSRNLLDDTGIRGVATLVAGEATVNARVRGNFGSVANSFKWVSEVKLTRLTFPSSAGALTVTSVAQNQDVPTPNPDLNSFVIRSSNAADVSQVAWEVYL"}, "smiles": ["CC(=O)O[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@H]1O", "C[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1", "C[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1", "CC(=O)O[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@H]1O", "C[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1", "CC(=O)O[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@H]1O", "CC(=O)O[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@H]1O", "C[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1"], "ccd_codes": ["BGC-98U", "98X", "98X", "BGC-98U", "98X", "BGC-98U", "BGC-98U", "98X"]}, "8f4q__1__1.A__1.F": {"sequences": {"1.A": "STSATDTHHVELARERSKTVTSFYNQSAIDVVAEKPSVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGGQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRIHHHHHH", "2.A": "STSATDTHHVELARERSKTVTSFYNQSAIDVVAEKPSVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGGQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRIHHHHHH"}, "smiles": ["O=C(O)c1sc2cc(F)sc2c1Cl", "O=C(O)c1sc2cc(F)sc2c1Cl", "O=C(O)c1sc2cc(F)sc2c1Cl", "O=C(O)c1sc2cc(F)sc2c1Cl", "O=C(O)c1sc2cc(F)sc2c1Cl", "O=C(O)c1sc2cc(F)sc2c1Cl"], "ccd_codes": ["XER", "XER", "XER", "XER", "XER", "XER"]}, "5ske__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CC(C)(C)c1ncc(Nc2cncnc2)c(C(=O)Nc2cccc(OC(F)(F)F)c2)n1"], "ccd_codes": ["KF3"]}, "7yb2__1__1.C__1.L_1.M": {"sequences": {"1.C": "MAMSPPTQDLHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQHYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTVDGGAAALEHHHHHH", "1.B": "MAMSPPTQDLHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQHYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTVDGGAAALEHHHHHH", "1.D": "MAMSPPTQDLHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQHYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTVDGGAAALEHHHHHH", "2.A": "MAMSPPTQDLHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVVDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFSVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQHYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWINGKVLTVDGGAAALEHHHHHH"}, "smiles": ["Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCC(O)CO", "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["EMO", "NAP", "CRY", "EMO", "NAP", "EMO", "NAP", "EMO", "NAP"]}, "8g4a__1__1.A_1.B__1.C": {"sequences": {"1.A": "GAMDNVCQPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDEIEYIICTNTNVKNSSQE", "1.B": "GAMDNVCQPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDEIEYIICTNTNVKNSSQE"}, "smiles": ["FC(F)(F)c1cc(-c2nn[nH]n2)cc(C(F)(F)F)c1"], "ccd_codes": ["YL8"]}, "8wd4__1__1.A__1.B": {"sequences": {"1.A": "SMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F"], "ccd_codes": ["W7W"]}, "8f61__1__1.A_1.B__1.Q_1.R": {"sequences": {"1.A": "MAPVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSALRCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGRIVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALSPIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWYIHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAAPTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWMELSRKAEASGADALELNLSSPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWPAVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQSPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNAAFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEMCINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCIRMVSRTTPYEPKRGLPLAVNPVC", "1.B": "MAPVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSALRCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGRIVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALSPIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWYIHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAAPTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWMELSRKAEASGADALELNLSSPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWPAVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQSPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNAAFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEMCINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCIRMVSRTTPYEPKRGLPLAVNPVC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "C[C@H]1CNC(=O)NC1=O"], "ccd_codes": ["FMN", "XH5"]}, "7qdt__1__1.A__1.B": {"sequences": {"1.A": "QRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLPDDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKGCCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKSLSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNHRKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVE"}, "smiles": ["N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"], "ccd_codes": ["T3"]}, "8fev__1__1.A__1.C_1.D": {"sequences": {"1.A": "MSSSAGNKKTMKTACVTGGSGYIGSALIKLLLEKGYAVKTTVRNPDDMEKNSHLKDLQKLGPLTVFRADMDEEGSFDDAVAGCDYVFLVAAPLHFEAQDPEKEQIEPAIQGTLNTMRSCVKAGTVRRVILTSSVAAVYFRPDLLGDGHGHVLDEDSWSDVDFLRAHKPPTWSHCVSKVLLEKEAGRFAEEHGISLVTILPVIVVGAAPAPKARSSIVDCLSMLSGDEAGLAMLRAIQKTSGEVQLVHVDDLCRAELFLAENATANGRYICSRYHPTLVELATFLAQKYPQYGVKPTDFDDEERPRVTMSLEKLIREGFEYKHNTLEEIYDNVVEYGKALGILPY", "1.B": "MSSSAGNKKTMKTACVTGGSGYIGSALIKLLLEKGYAVKTTVRNPDDMEKNSHLKDLQKLGPLTVFRADMDEEGSFDDAVAGCDYVFLVAAPLHFEAQDPEKEQIEPAIQGTLNTMRSCVKAGTVRRVILTSSVAAVYFRPDLLGDGHGHVLDEDSWSDVDFLRAHKPPTWSHCVSKVLLEKEAGRFAEEHGISLVTILPVIVVGAAPAPKARSSIVDCLSMLSGDEAGLAMLRAIQKTSGEVQLVHVDDLCRAELFLAENATANGRYICSRYHPTLVELATFLAQKYPQYGVKPTDFDDEERPRVTMSLEKLIREGFEYKHNTLEEIYDNVVEYGKALGILPY"}, "smiles": ["O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["DQH", "NAP"]}, "7z1r__1__1.A_2.A__1.B": {"sequences": {"1.A": "MDNKPETSLDNPVHQRSEPGSETGSSLSTITTHHLTVPPGLTPEEFQELSSSIAEFHSYRINPGQCSSLLAQRIHAPVETVWTVVRRFDKPQTYKHFIKSCSVGEDFRMTVGSTRDVTVISGLPAATSTERLDILDDDRHVTGFSIIGGDHRLRNYRSVTTVHGFERDGEIWTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLASVTETLAREAGNGSVNSRDASHRS", "2.A": "MDNKPETSLDNPVHQRSEPGSETGSSLSTITTHHLTVPPGLTPEEFQELSSSIAEFHSYRINPGQCSSLLAQRIHAPVETVWTVVRRFDKPQTYKHFIKSCSVGEDFRMTVGSTRDVTVISGLPAATSTERLDILDDDRHVTGFSIIGGDHRLRNYRSVTTVHGFERDGEIWTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLASVTETLAREAGNGSVNSRDASHRS"}, "smiles": ["CC(=CC(=O)O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C"], "ccd_codes": ["A8S"]}, "7f35__1__1.A_1.B__1.G": {"sequences": {"1.A": "DIVLTQSPASLAVSLGQRATISCRTSETIDSYGNSFMHWYQQKPGQPPKLLIYRASNLKSGIPARFSGSGSRTDFTLTINPVEADDVATYYCQQTNEVMYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC", "1.B": "EIQLQQSGPELVKPGTSVKVSCKASGYALTSYTMYWVKQSHGKSLEWIGYIDPYNGGTSYNQKFKGKATLTVDKSSSTAYMHLNSLTSEDSAVYYCAGWNRYDEDWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDC"}, "smiles": ["COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"], "ccd_codes": ["GFN"]}, "8ome__1__1.A_1.D__1.E": {"sequences": {"1.A": "MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFVLDDLRRYSVDLRYTVFQTTGSVPIATVIINEASGSRTILYYDRSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV", "1.D": "MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFVLDDLRRYSVDLRYTVFQTTGSVPIATVIINEASGSRTILYYDRSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV"}, "smiles": ["CS(=O)(=O)c1cccc2[nH]c3c(c12)CCCc1ccc(CN2CC[C@](O)(c4ccccc4)C2)cc1-3"], "ccd_codes": ["VTJ"]}, "5sk6__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1"], "ccd_codes": ["KC9"]}, "7dhn__1__1.A__1.B": {"sequences": {"1.A": "HDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRR"}, "smiles": ["COc1ccc2nc3sc(SC)nc3c(SCC3CCNCC3)c2c1"], "ccd_codes": ["H7R"]}, "8h2b__1__1.C_1.D__1.M_1.N": {"sequences": {"1.C": "SMSIQSKSAVAKGDGSFTITHVTVAEPKADELLVKIKAAGLCHTDYDSLSWGKPIVMGHEGAGVVEKVGSDIKDLKKGDQVLLNWATPCMHCFQCQEGNQHICENNSPVVAGGNGHTPGHAHLEGSQWEGKPIERSFNLGTLSEYALVKESAVVKIEEENLNFSAASIISCGVMTGYGSVVNSAKLAAGSSAVILGCGGVGLNVINACEISGAGRIIAVDINPNKLELAKQFGATDVILADKTDVGLANVAEQVKEVLGGRGADYAFECTAIPALGAAPLAMVRNAGTAVQVSGIEEDITIDMRLFEWDKIYINPLYGKCRPQIDFPKLMQLYKKGDLKLDEMITKEYKLDDLQQALDDMLAGKNAKGVVVFD", "1.D": "SMSIQSKSAVAKGDGSFTITHVTVAEPKADELLVKIKAAGLCHTDYDSLSWGKPIVMGHEGAGVVEKVGSDIKDLKKGDQVLLNWATPCMHCFQCQEGNQHICENNSPVVAGGNGHTPGHAHLEGSQWEGKPIERSFNLGTLSEYALVKESAVVKIEEENLNFSAASIISCGVMTGYGSVVNSAKLAAGSSAVILGCGGVGLNVINACEISGAGRIIAVDINPNKLELAKQFGATDVILADKTDVGLANVAEQVKEVLGGRGADYAFECTAIPALGAAPLAMVRNAGTAVQVSGIEEDITIDMRLFEWDKIYINPLYGKCRPQIDFPKLMQLYKKGDLKLDEMITKEYKLDDLQQALDDMLAGKNAKGVVVFD", "1.A": "SMSIQSKSAVAKGDGSFTITHVTVAEPKADELLVKIKAAGLCHTDYDSLSWGKPIVMGHEGAGVVEKVGSDIKDLKKGDQVLLNWATPCMHCFQCQEGNQHICENNSPVVAGGNGHTPGHAHLEGSQWEGKPIERSFNLGTLSEYALVKESAVVKIEEENLNFSAASIISCGVMTGYGSVVNSAKLAAGSSAVILGCGGVGLNVINACEISGAGRIIAVDINPNKLELAKQFGATDVILADKTDVGLANVAEQVKEVLGGRGADYAFECTAIPALGAAPLAMVRNAGTAVQVSGIEEDITIDMRLFEWDKIYINPLYGKCRPQIDFPKLMQLYKKGDLKLDEMITKEYKLDDLQQALDDMLAGKNAKGVVVFD", "1.B": "SMSIQSKSAVAKGDGSFTITHVTVAEPKADELLVKIKAAGLCHTDYDSLSWGKPIVMGHEGAGVVEKVGSDIKDLKKGDQVLLNWATPCMHCFQCQEGNQHICENNSPVVAGGNGHTPGHAHLEGSQWEGKPIERSFNLGTLSEYALVKESAVVKIEEENLNFSAASIISCGVMTGYGSVVNSAKLAAGSSAVILGCGGVGLNVINACEISGAGRIIAVDINPNKLELAKQFGATDVILADKTDVGLANVAEQVKEVLGGRGADYAFECTAIPALGAAPLAMVRNAGTAVQVSGIEEDITIDMRLFEWDKIYINPLYGKCRPQIDFPKLMQLYKKGDLKLDEMITKEYKLDDLQQALDDMLAGKNAKGVVVFD"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Zn+2]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Zn+2]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Zn+2]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NAD", "ZN2", "NAD", "ZN2", "NAD", "ZN2", "NAD"]}, "8blt__1__1.A_1.B__1.I": {"sequences": {"1.A": "CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSLIGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFEFIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIVVEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSVDLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHILGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLNKDKDGNRLVTYPFERKQIINKLNLE", "1.B": "CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSLIGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFEFIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIVVEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSVDLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHILGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLNKDKDGNRLVTYPFERKQIINKLNLE", "2.G": "CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSLIGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFEFIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIVVEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSVDLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHILGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLNKDKDGNRLVTYPFERKQIINKLNLE", "2.H": "CTAITLNGNSNYFGRNLDLDFSYGEEVIITPAEYEFKFRKEKAIKNHKSLIGVGIVANDYPLYFDAINEDGLGMAGLNFPGNAYYSDALENDKDNITPFEFIPWILGQCSDVNEARNLVEKINLINLSFSEQLPLAGLHWLIADREKSIVVEVTKSGVHIYDNPIGILTNNPEFNYQMYNLNKYRNLSISTPQNTFSDSVDLKVDGTGFGGIGLPGDVSPESRFVRATFSKLNSSKGMTVEEDITQFFHILGTVEQIKGVNKTESGKEEYTVYSNCYDLDNKTLYYTTYENRQIVAVTLNKDKDGNRLVTYPFERKQIINKLNLE"}, "smiles": ["C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"], "ccd_codes": ["TCH", "TCH"]}, "7ghp__1__1.A_1.B__1.M_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["OYF", "DMS"]}, "5scj__1__1.A__1.J_1.K_1.L_1.M": {"sequences": {"1.A": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.C": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["O=C([O-])C(=O)[O-]", "[Mg+2]", "[K+]", "O=C(O)C[C@](O)(CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2O)C(=O)c2ccccc2C3=O)CC1)C(=O)O", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["OXL", "MG", "K", "I9K", "OXL", "MG", "OXL", "MG", "BFP", "BFP", "BFP"]}, "8gjb__1__1.B__1.G_1.H": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMLRFSLPLFAAAVPRVLITGGLGQIGTDLTLALREKFGADSVLTSDLVTPPEKHPLAGGKGYQHLNCMDRDAYEKLVKDFKPTWLFHLPAIMSVRGEAEPQLAMNLNINSTRHALDLARDYKMRCFIPSTIAAFGDKCGKVNTKDDTILNPSTVYGVTKVFTEMIGTYYREKMGTDFRSVRFPGIISAATLPGGGATDYAIHMYHCALLGKKYVCPVRRDEPLPMLYMPDALGGVIKLMEASDSCLKRAVYNISGFSFTPEQLRASIEARMKRPLEVEYVEGPAQSIAHSWPDSLDDSNARQDWGYETKYDVDKMTDDMLRQIPVLHGLPSL", "1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMLRFSLPLFAAAVPRVLITGGLGQIGTDLTLALREKFGADSVLTSDLVTPPEKHPLAGGKGYQHLNCMDRDAYEKLVKDFKPTWLFHLPAIMSVRGEAEPQLAMNLNINSTRHALDLARDYKMRCFIPSTIAAFGDKCGKVNTKDDTILNPSTVYGVTKVFTEMIGTYYREKMGTDFRSVRFPGIISAATLPGGGATDYAIHMYHCALLGKKYVCPVRRDEPLPMLYMPDALGGVIKLMEASDSCLKRAVYNISGFSFTPEQLRASIEARMKRPLEVEYVEGPAQSIAHSWPDSLDDSNARQDWGYETKYDVDKMTDDMLRQIPVLHGLPSL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)[O-]"], "ccd_codes": ["NAD", "ACT", "NAD", "ACT"]}, "7mt4__1__2.A_2.B__2.C": {"sequences": {"2.A": "MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA", "2.B": "MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI", "1.A": "MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA", "1.B": "MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI"}, "smiles": ["O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", "O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1"], "ccd_codes": ["F9F", "F9F"]}, "7ypu__1__1.A_1.B__1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP", "1.B": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP"}, "smiles": ["NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1"], "ccd_codes": ["I55"]}, "7b9p__1__1.A_2.A__1.B_1.C": {"sequences": {"1.A": "MKIERKFTTAEGGAYGGVGFTTTVSEIRNPDGTVVFRNESVEVPEGWSQVASDVLAQKYFRKAGVPARLKRVKEKGVPDFLWRSVPDEAELAKLPEEERFVGETSARQVFDRLAGAWAYWGWKGGYFSTEADARAYYDEMRHMLARQMAAPNSPQWFNTGLHWAYGIDGPSQGHFYVDHATGKLQKSDSAYEHPQPHACFIQSVQDDLVNEGGIMDLWVREARLFKYGSGTGTNFSSLRGEGEKLSGGGKSSGLMGFLKIGDRAAGAIKSGGTTRRAAKMVICDMDHPDIEQFINWKVIEEQKVASLVAGSKQHEAKLNDIFAAIRSFDGSIEGATDPAGNAGLKTAIRAAKKAMIPETYINRVLQYARQGFSSIEFPTYDTDWDSEAYTTVSGQNSNNSVRVTDAFLQAVKDDADWALVRRTDGKVAKTIKARELWDQVGHAAWACADPGIQFHDTVNAWHTCPEDGQIRGSNPCSEYMFLDDTACNLASMNLLTFFEAGRFDAEGYVHATRLWTVTLEISVMMAQFPSKEIAQLSYDFRTLGLGYANIGGLLMNMGLGYDSSEGRALCGALSAIMTGVAYATSAEMAGELGAFSGYERNAGHMLRVIRNHRTAAHGHTTGYEGVNVSPVALDQVNCPDPRLVALAKSSWDEALRLGEAHGYRNAQVTVIAPTGTIGLVMDCDTTGIEPDFALVKFKKLAGGGYFKIINRSVPAALETLGYASAQISQIVAYAVGHGTLANCPTISHSALVGHGFGAREIEKIEAALPSAFDIRFVFNQWTLGEDFCKGALGIPADKLADPTFDLLRHLGFTRAQIEAANDHVCGTMTLEGAPHLKAEHLPVFDCANPCGKKGKRYLSVESHIHMMAAAQSFISGAISKTINMPNSATIAETLAAYELSHSLGIKANALYRDGSKLSQPLASAL", "2.A": "MKIERKFTTAEGGAYGGVGFTTTVSEIRNPDGTVVFRNESVEVPEGWSQVASDVLAQKYFRKAGVPARLKRVKEKGVPDFLWRSVPDEAELAKLPEEERFVGETSARQVFDRLAGAWAYWGWKGGYFSTEADARAYYDEMRHMLARQMAAPNSPQWFNTGLHWAYGIDGPSQGHFYVDHATGKLQKSDSAYEHPQPHACFIQSVQDDLVNEGGIMDLWVREARLFKYGSGTGTNFSSLRGEGEKLSGGGKSSGLMGFLKIGDRAAGAIKSGGTTRRAAKMVICDMDHPDIEQFINWKVIEEQKVASLVAGSKQHEAKLNDIFAAIRSFDGSIEGATDPAGNAGLKTAIRAAKKAMIPETYINRVLQYARQGFSSIEFPTYDTDWDSEAYTTVSGQNSNNSVRVTDAFLQAVKDDADWALVRRTDGKVAKTIKARELWDQVGHAAWACADPGIQFHDTVNAWHTCPEDGQIRGSNPCSEYMFLDDTACNLASMNLLTFFEAGRFDAEGYVHATRLWTVTLEISVMMAQFPSKEIAQLSYDFRTLGLGYANIGGLLMNMGLGYDSSEGRALCGALSAIMTGVAYATSAEMAGELGAFSGYERNAGHMLRVIRNHRTAAHGHTTGYEGVNVSPVALDQVNCPDPRLVALAKSSWDEALRLGEAHGYRNAQVTVIAPTGTIGLVMDCDTTGIEPDFALVKFKKLAGGGYFKIINRSVPAALETLGYASAQISQIVAYAVGHGTLANCPTISHSALVGHGFGAREIEKIEAALPSAFDIRFVFNQWTLGEDFCKGALGIPADKLADPTFDLLRHLGFTRAQIEAANDHVCGTMTLEGAPHLKAEHLPVFDCANPCGKKGKRYLSVESHIHMMAAAQSFISGAISKTINMPNSATIAETLAAYELSHSLGIKANALYRDGSKLSQPLASAL"}, "smiles": ["Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1", "[Mg+2]"], "ccd_codes": ["DTP", "MG"]}, "8wsm__1__1.A__1.B_1.C": {"sequences": {"1.A": "GKMKKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKEHRSQQEREQELLAIGKTKTCESPVSPIKMELLFDPDDEHSEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQPRGGSQEHGLCAHLWGLCSLAADGIWNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQEFFAAMYYLLEEEKEGRTNVPGSRLKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESL"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ADP"]}, "7ngm__1__2.A__2.B": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1", "CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1"], "ccd_codes": ["UAK", "UAK"]}, "7gf5__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C"], "ccd_codes": ["O2R"]}, "8wa7__1__1.A_1.B__1.CA_1.DA_1.N_1.X": {"sequences": {"1.A": "MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPQNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMEELKNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHYTYAFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAMRFEAYGWHVIRDIDGHDAASIKRAVEEARAVTDKPSLLMCKTIIGFGSPNKAGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYAKAYPQEAAEFTRRMKGEMPSDFDAKAKEFIAKLQANPAKIASRKASQNAIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGISLHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPELIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVTARVAVEAGIADYWYKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVVAKAKELLHHHHHH", "1.B": "MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPQNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMEELKNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHYTYAFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAMRFEAYGWHVIRDIDGHDAASIKRAVEEARAVTDKPSLLMCKTIIGFGSPNKAGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYAKAYPQEAAEFTRRMKGEMPSDFDAKAKEFIAKLQANPAKIASRKASQNAIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGISLHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPELIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVTARVAVEAGIADYWYKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVVAKAKELLHHHHHH"}, "smiles": ["CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S/C(=C(/O)CO)N1Cc1cnc(C)nc1N", "[Mg+2]", "OCCO", "OCCO"], "ccd_codes": ["THD", "MG", "EDO", "EDO"]}, "8ivu__1__1.A_1.B__1.I": {"sequences": {"1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH", "1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH"}, "smiles": ["Cc1ccc2nc(-c3ccc(CNC(=O)c4cccnc4)cc3)oc2c1"], "ccd_codes": ["SJ6"]}, "8jk8__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH", "2.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH"}, "smiles": ["[Fe+3]", "[Fe+3]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Fe+3]", "[Fe+3]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["FE", "FE", "UDP", "FE", "FE", "UDP"]}, "7gbo__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1"], "ccd_codes": ["KY0"]}, "8dv7__1__1.B__1.D": {"sequences": {"1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CCCN1CC[C@@H](CCc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1", "CCCN1CC[C@@H](CCc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1"], "ccd_codes": ["TXK", "TXK"]}, "8hxu__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CCCCCc1sc(N)nc1C(=O)O"], "ccd_codes": ["ZN2", "ZN2", "5Z2"]}, "8qtt__1__1.C__1.D_1.V": {"sequences": {"1.C": "AGMASGREEFVYMAKLAEQAERYEEMVEFMEKVSAAVDGDELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNDDHVTAIREYRSKIETELSGICDGILKLLDSRLIPAAASGDSKVFYLKMKGDYHRYLAEFKTGQERKDAAEHTLAAYKSAQDIANAELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWTSDRG", "1.A": "AGMASGREEFVYMAKLAEQAERYEEMVEFMEKVSAAVDGDELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNDDHVTAIREYRSKIETELSGICDGILKLLDSRLIPAAASGDSKVFYLKMKGDYHRYLAEFKTGQERKDAAEHTLAAYKSAQDIANAELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWTSDRG"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O", "O=CO", "CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O", "O=CO"], "ccd_codes": ["GGL-LEU-PHE-SEP-ALA-PRO", "CBX", "GGL-LEU-PHE-SEP-ALA-PRO", "CBX"]}, "8jdo__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["CCCC[C@@H](O)C(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["7N6", "FAD"]}, "8e5i__1__1.A__1.B_1.E": {"sequences": {"1.A": "MADLFTPVQLGALTLANRVLMAPLTRTRADADHVPTDLMVEHYAQRASAGLIIAEATMAMEGNSAFWREPGIYSEAQVSGWKRVTDAVHAKGGKIFLQIWHGGRACHPLLNGGRVPVAPSAMAITNDEVHTPEGKKAYTVPRELADEEIPAIIEGFKVAAENAKRAGFDGVEVHGANGYLLDEFLRDGANHRKGPYGGPIENRARLLLDVLDVVTQVWGSDCVGVRLSPLNSFNSMKDSDPIALVTWLAKRLNDFDLAYLHLMRADFLGEQQADVVTPVREHYRGHLMLNMGYTGVEANTVIASGQADSIAFGVPFLANPDLPERLRNEVELNQADPATFYTQGPEGYIDYPTISELANA"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCCOCCO"], "ccd_codes": ["FMN", "PEG"]}, "8ovr__1__1.A__1.B": {"sequences": {"1.A": "MNTISVKAMSKSSDTTEITSQSTTKLRNVMYYGDWSIWGGQGNFYPKDIPADKLTHLNFAFMDFNSSGELIYCDKDAAIGHPLGNLGVTYGDVNGGILNAFQVLKSENPNLKIGVSLGGWSKSGDFSTIAATPSIRAKFVENVMKFIKYTNMDFVDIDWEYPGDYREPDKTDNINDEGTPNASAGDKENYILLLQDLKEALNKQGKELGKVYELSVALPAGVSKIEKGIDVDKLFNIVDFANIMTYDMAGAWSTTSGHQTALYTNPNAPEEYKGLSVDESVKYYISQGAEREKIVVGAAYYTRGWEQVSDKGTDPNNPGLFGEAAVVNKDADLSPTPGALNEAPMKNGEGGRAGGVWGYNALDKLKSKYTGLKEYWDDSAKAPYLYNSETGAFFTYDNIRSIQEKAKYVKENNLGGIIGWMASQDATTNSTKRDELTTATKESLFGKEDLPKYEIKYTENDITCTVTPVKQSWGSGGVLKMSITNNEKLDESGEVLSTVETSAKTVKNMKVYIKTDGIAITGSQYPAGPVTKEGDYYVIDFGKISDGKLMKAGITFTFDLNLDKAIEDTNNIISIEVSQRMYQTSPEFNRQTIWENTNSPRNKGELEGKPIPNPLLGLDSTRTGHHHHHH"}, "smiles": ["O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1"], "ccd_codes": ["PIN"]}, "8swq__1__1.A_1.C__1.G_1.H": {"sequences": {"1.A": "SMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI", "1.C": "SMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI", "1.B": "SMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI"}, "smiles": ["O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12", "O=S(=O)([O-])[O-]"], "ccd_codes": ["DIH", "SO4", "DIH", "SO4"]}, "7ue4__1__1.A_2.A__2.F": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["O=C(Cc1ccc(C2CC2)cc1)N1CCN(c2ccc(Cl)nn2)CC1"], "ccd_codes": ["Y89"]}, "5sjw__1__1.A__1.I": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CC(C)Cn1ncc(Cl)c1C(=O)Nc1ccc2nc(-c3ccccc3)[nH]c2c1"], "ccd_codes": ["K9O"]}, "7zzg__1__2.A_3.A__2.C": {"sequences": {"2.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "3.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "1.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "4.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O"], "ccd_codes": ["KHL", "KHL", "KHL", "KHL"]}, "7ur9__1__1.A_1.B__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CCCn1c(-c2cncc3ccccc23)nc2cccc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)c21"], "ccd_codes": ["O5F"]}, "5skh__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cccc(F)c1"], "ccd_codes": ["KFO"]}, "7r5d__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["CC(C)c1ccc2c(c1)sc1nncn12"], "ccd_codes": ["I4X"]}, "8pp0__1__1.A__1.C": {"sequences": {"1.A": "SMTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT", "1.B": "KHKILHRLLQDSSY"}, "smiles": ["CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2"], "ccd_codes": ["7QJ"]}, "7xr7__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "HHHHHHATAVVRCRTRLARRVVAAVGPDGLLPAPCESRVLESALALALLTEERAEADATARLTAYLRTTLRTAPPDPFQCAVARAVLGGAGERGERVGDEGDMDAGTALDAGLDGFDHFTAGRKRLMFRTVLAALGATGFPAVPWEAYDTRPQQSWLHMEMKALKVLAAHGTGHPDVVRDEDWRALLPALEPGPAWECNNLAQLLALLALRHSPRHRPALGDVLKHVAGRLRPDGGMPFIDGMTVFTTAAAGLALSLLPAPPACVTPMADALALRRNPDGGYGFHSGVAQSDVEDTCYVLEFLRRAAPDRHRTAVAEAEGYLLALRNPDGGFPTFARGTSSEIAMTAAAASALAHDPDRREEVDEAVRYVVRHQRPDGTFERSWSRNATNAVFRAVLALTGVAAHGEERRSRARAAERALAHLAATQNGDGGWGHAEAEPSDPISTAYAVIALARGPRARPGGPLDRALAYLVERQHPDGGYRSRPDQAGPRPLLYDVPALADVFVLLALAHAT"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["FPP", "MG", "MG"]}, "8dil__1__1.A_1.B__1.K_1.L_1.M": {"sequences": {"1.A": "MDALELLVNRRSASRLAEPAPVGEQLQNILRAGMRVPDHKSLQPWRFFVIEGEGRDRFSAVLEQGAVAAGGDEKAIEKARNAPFRAPLIITVVAKCEENHKVPVWEQEMSAGCAVMAMQMAAIAQGFNGIWRSGALTESAIVREAFECRPQDKIVGFLYLGTPQLKASTTISTPDPTPFVRYF", "1.B": "MDALELLVNRRSASRLAEPAPVGEQLQNILRAGMRVPDHKSLQPWRFFVIEGEGRDRFSAVLEQGAVAAGGDEKAIEKARNAPFRAPLIITVVAKCEENHKVPVWEQEMSAGCAVMAMQMAAIAQGFNGIWRSGALTESAIVREAFECRPQDKIVGFLYLGTPQLKASTTISTPDPTPFVRYF"}, "smiles": ["OCCOCCO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=C(O)CC(O)(CC(=O)O)C(=O)O"], "ccd_codes": ["PEG", "FMN", "CIT"]}, "7pci__1__1.A_2.A__2.B_2.C_2.D_2.E_2.F": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "2.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Mg+2]", "[Mg+2]", "O=C(O)/C(O)=C/O", "c1c[nH+]c[nH]1"], "ccd_codes": ["NAD", "MG", "MG", "74I", "IMD"]}, "8ajv__1__1.B_1.C__1.N_1.S": {"sequences": {"1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=P([O-])([O-])[O-]"], "ccd_codes": ["NAD", "PO4", "NAD", "PO4", "NAD", "PO4", "NAD", "PO4"]}, "7oli__1__1.A__1.C": {"sequences": {"1.A": "GSHMIARIIGEIGIEGARFIEENIDEQFKALRYLSKGIDSETFVKLVIANSLVSYQLTGKGEQWWWEFAKYFYGRDVKSIYLAYKEFLPNSRFNRRLIPQKLSRIRRVETFLSTLTEERIEEYYGDMSSLWGSIARALGVDKESKTVVFSVKMFGYAARIVLSTFNPYPMEIPIPEDSRIVKLTKKLTNEKPRKFWMKIARESGVPPLHIDSILWPLLGGASIDSAPPELRDKLAELIKIIR"}, "smiles": ["Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1"], "ccd_codes": ["8HG"]}, "8u7x__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHENLYFQSMTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL"}, "smiles": ["C[C@@H]1OCC2(CCN(c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)CC2)[C@@H]1N"], "ccd_codes": ["WAB"]}, "7mwu__1__1.A__1.B_1.C": {"sequences": {"1.A": "LPQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRNQKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRDKISNGNWQSHIGRSPSLFVNAATWGLLFTGKLVSTHNEASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRDLYGHGRDNSAGLDLANEHRLHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)C1CCC1"], "ccd_codes": ["FAD", "ZPM"]}, "8adf__1__1.B__1.D": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL", "1.A": "MGSSHHHHHHSSGLVPRGSHMAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL"}, "smiles": ["O=C1O[C@H](c2cccc(O)c2)C(c2ccc(Br)cc2)=C1O", "O=C1O[C@H](c2cccc(O)c2)C(c2ccc(Br)cc2)=C1O"], "ccd_codes": ["LRA", "LRA"]}, "7vf6__1__1.B__1.H_1.J": {"sequences": {"1.B": "MGSAIDVIVGGQFGSEAKGRVTLERVQHWADNGHAVASMRVAGPNAGHVVWDQGHRFAMRSLPVGFVDPGTDLYIAAGSEVDIEVLQQEVDLVESYGYEVRDRLYIHPQATWLEPVHRDREASSTLTAKVGSTSKGIGAARSDRIWRVANLVGDNPAFQELGRVSDFTEDLRSELVDGSLALVIEGTQGYGLGLHAGHYPQCTSSDARAIDFLAMAGINPWDLSREDLAAHGFRIHVVIRPFPIRVAGNSGELSGETSWDELGLEAERTTVTNKIRRVGQFDPELVRRAVLANGVNNVKIHLSMADQLIPQLAGLEDLPEGWRESEYAGRLREFIDQIPFNERLVSLGTGPHTRIELFKENLYFQLE", "1.A": "MGSAIDVIVGGQFGSEAKGRVTLERVQHWADNGHAVASMRVAGPNAGHVVWDQGHRFAMRSLPVGFVDPGTDLYIAAGSEVDIEVLQQEVDLVESYGYEVRDRLYIHPQATWLEPVHRDREASSTLTAKVGSTSKGIGAARSDRIWRVANLVGDNPAFQELGRVSDFTEDLRSELVDGSLALVIEGTQGYGLGLHAGHYPQCTSSDARAIDFLAMAGINPWDLSREDLAAHGFRIHVVIRPFPIRVAGNSGELSGETSWDELGLEAERTTVTNKIRRVGQFDPELVRRAVLANGVNNVKIHLSMADQLIPQLAGLEDLPEGWRESEYAGRLREFIDQIPFNERLVSLGTGPHTRIELFKENLYFQLE"}, "smiles": ["O=P([O-])([O-])[O-]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=P([O-])([O-])[O-]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["PO4", "GDP", "PO4", "GDP"]}, "7oze__1__1.A__1.E_1.F": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASKQTQRPNVVFIYADDIGYGDLSCNGAKTIHTPNVERLAKMGVRFTNAHSAAATSTPSRYAMLTGEYAWRKAGTGIAAGDAAAIIRPERYTMANLFKDAGYNTGVVGKWHLGLGDKGGEQDWNKPLQPGTNDIGFEYSFIMAATGDRVPCVFVENDQVINLDPNDPIQVSYKANFPGEPTGKDNPELLKMHPSHGHDQSIVNGISRIGYMKGGKSALWQDEKIAETLTGKAVSFIEGHKSAPFFLYFATQDAHVPRVPSPQFAGKSGMGPRGDCLLEFDWSVGEILNALERLGLDKNTLVILSSDNGPVVDDGYKDQAVELLGDHTPGGIYRGGKYSSFEAGTRIPCIWSWQGVIRPGTVSDALLCQIDWFATFAEMLNVRLPEGAAPDSEPMLKAWTGKQKKGREWLVLQNAQNNLSVTDGRWKYLRPGNGPAYLKAVNIELGNSKEPQLYDLKKDPKEKNNVAGQNPELVKKMAAQLEKIVDGRYGLPL"}, "smiles": ["O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O", "[Ca+2]"], "ccd_codes": ["G6S", "CA"]}, "8ppf__1__1.A__1.D": {"sequences": {"1.A": "GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER"}, "smiles": ["O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["6II"]}, "7umx__1__1.B__1.I_1.J": {"sequences": {"1.B": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.A": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.C": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.D": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE"}, "smiles": ["Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12"], "ccd_codes": ["NQF", "NAD", "NQF", "NAD", "NAD", "NQF"]}, "8gkt__1__1.A_1.B__1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "1.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "2.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "2.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O"], "ccd_codes": ["PLG", "PLG"]}, "7n4w__1__1.A__1.D": {"sequences": {"1.A": "MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLYQDHCQSLIMELDRSITDAKMMIRFTWNSYISWGLNHPARHRAIRQLAVSEKLTKETKQRIEDMFPELRDILHRSVLMVFMSDEYSAFGKGLFYALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ", "2.A": "MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLYQDHCQSLIMELDRSITDAKMMIRFTWNSYISWGLNHPARHRAIRQLAVSEKLTKETKQRIEDMFPELRDILHRSVLMVFMSDEYSAFGKGLFYALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ"}, "smiles": ["COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2", "COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2"], "ccd_codes": ["P4V", "P4V"]}, "8ju9__1__1.A_2.A_4.A__1.B": {"sequences": {"1.A": "MNLLQHIAQSRQQLRKSELKVADHVLNDPASVMHSSMAELAHGVGVSEPTIVRFCRAIGCSGFQDLKLKLAQSLAAGASFGQFSIHESDSVADFSLKIFDTTLHSLMEVREHLDTHALERAIAAIAHAQRVEFYGFGASGAVASDAQHKFFRLLLSAAAYSDPHMQAMSAVTLKPSDVAICISQSGRSKDLLITANLVREAGATLITLCPSQTPLADLATVNLAIDVHEDTDIYTPLTSRIAHLVVIDVLAMGVAMARGPDLVNHLKSVKRSLRSLRLSP", "2.A": "MNLLQHIAQSRQQLRKSELKVADHVLNDPASVMHSSMAELAHGVGVSEPTIVRFCRAIGCSGFQDLKLKLAQSLAAGASFGQFSIHESDSVADFSLKIFDTTLHSLMEVREHLDTHALERAIAAIAHAQRVEFYGFGASGAVASDAQHKFFRLLLSAAAYSDPHMQAMSAVTLKPSDVAICISQSGRSKDLLITANLVREAGATLITLCPSQTPLADLATVNLAIDVHEDTDIYTPLTSRIAHLVVIDVLAMGVAMARGPDLVNHLKSVKRSLRSLRLSP", "4.A": "MNLLQHIAQSRQQLRKSELKVADHVLNDPASVMHSSMAELAHGVGVSEPTIVRFCRAIGCSGFQDLKLKLAQSLAAGASFGQFSIHESDSVADFSLKIFDTTLHSLMEVREHLDTHALERAIAAIAHAQRVEFYGFGASGAVASDAQHKFFRLLLSAAAYSDPHMQAMSAVTLKPSDVAICISQSGRSKDLLITANLVREAGATLITLCPSQTPLADLATVNLAIDVHEDTDIYTPLTSRIAHLVVIDVLAMGVAMARGPDLVNHLKSVKRSLRSLRLSP", "3.A": "MNLLQHIAQSRQQLRKSELKVADHVLNDPASVMHSSMAELAHGVGVSEPTIVRFCRAIGCSGFQDLKLKLAQSLAAGASFGQFSIHESDSVADFSLKIFDTTLHSLMEVREHLDTHALERAIAAIAHAQRVEFYGFGASGAVASDAQHKFFRLLLSAAAYSDPHMQAMSAVTLKPSDVAICISQSGRSKDLLITANLVREAGATLITLCPSQTPLADLATVNLAIDVHEDTDIYTPLTSRIAHLVVIDVLAMGVAMARGPDLVNHLKSVKRSLRSLRLSP"}, "smiles": ["O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O", "O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O", "O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O", "O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O"], "ccd_codes": ["KDP", "KDP", "KDP", "KDP"]}, "7fsd__1__1.A__1.I": {"sequences": {"1.A": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.C": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["OXL", "MG", "OXL", "MG", "OXL", "MG", "OXL", "MG", "BFP", "BFP", "BFP"]}, "7p1e__1__1.A__1.C_1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASNVNDPAKDATPYHVEFPLFRSANMASADKLSTGVGFHSFRIPAVVRTTTGRILAFAEGRRHDNRDFGDINLVYKRTKTTSDNGATLSDWESLREVVGSGDGTWGNPTPVVDNGTIYLFLSWNNGSYSQKGGDELPDGTITKKIDTTWYGRRHLYLTTSTDDGNTWSKPQDLTKELTPDGWSWDAVGPGNGIKLSSGELVVPAMGRNIVGRGTPGQRTWSVQRLNGAGAEGTVCETPDGKLYRNDRPSKAGYRIVARGTLSDGFSDFASDSGLPDPACQGSVLKYNTDAPPRTIFLNSASSDSRRQMRVRISYDADAAKYDYGRKLADAPVSGAGYEGGYSSMTKTADYKIGALVESDFFNDGTGGGSYRSIIWRRFNLSWILNGPNN"}, "smiles": ["O=C(O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1F", "[Ca+2]"], "ccd_codes": ["K99", "CA"]}, "7gcx__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CC1CC2(CC2)C1"], "ccd_codes": ["LVM"]}, "7snz__1__1.A_1.B__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["Cc1cc2cc(C#N)cn2c(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1"], "ccd_codes": ["9WI"]}, "7vpr__1__1.B__1.F": {"sequences": {"1.B": "GSAMGSSSKTSLGLVDLKLFHHYCTEVWPTIIAVGISSPEVWGTYLPDLAFKYPFLMHSMLAFSATHLSRTQPGLDDYVASHRLSALKLLREAVLEISDDNTDALVASSLILIMDSLANASNSNPTAWIFHVKGAVTILTAVWPLPETSKFYNLISVDLSDLGEIVDKDTGTITELVCCDDDIADLYPVDLDSPYLITLAYLDKLYREKNQLDYILRVFAFPALLDRTFLTLLMTGDLGAMRIMRSYYKLLRNYTTEIMDRAWFLEGVSQVLPRDVDDYSGGGGMHMMLDFLGGGLPSMTTTNLSDFM", "1.A": "GSAMGSSSKTSLGLVDLKLFHHYCTEVWPTIIAVGISSPEVWGTYLPDLAFKYPFLMHSMLAFSATHLSRTQPGLDDYVASHRLSALKLLREAVLEISDDNTDALVASSLILIMDSLANASNSNPTAWIFHVKGAVTILTAVWPLPETSKFYNLISVDLSDLGEIVDKDTGTITELVCCDDDIADLYPVDLDSPYLITLAYLDKLYREKNQLDYILRVFAFPALLDRTFLTLLMTGDLGAMRIMRSYYKLLRNYTTEIMDRAWFLEGVSQVLPRDVDDYSGGGGMHMMLDFLGGGLPSMTTTNLSDFM"}, "smiles": ["CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["ERG", "ERG"]}, "7nlm__1__1.A__1.B_1.C": {"sequences": {"1.A": "AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNGSTNDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFNLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVISSAQNRNYSAADVTRAFSTVGVTCP"}, "smiles": ["COc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1", "[Zn+2]"], "ccd_codes": ["UHE", "ZN2"]}, "8q2u__1__1.A__1.C": {"sequences": {"1.A": "GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH"}, "smiles": ["CNc1nc(Cl)nc2c1ncn2Cc1ccncc1"], "ccd_codes": ["IUH"]}, "8c71__1__1.A__1.C": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["O[C@@H]1CNC[C@H]1N1CCc2ccccc2C1"], "ccd_codes": ["TVO"]}, "8q59__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSYVSGNTLIQHAWQHGYAIGAFSVHNAETIRAILLAAEQEQAPVMLQIGQKVISVMGLKPMKEMIDAFMHDITVPVCIHLDHSRSFEQTMEAVQAGFQSVMFDGSHLSFDENVRITRAVADVAHALNLGVEGEIGKIGGTEDDISVDEKDALITSCAEALKFSELTTVDYLAVSIGTAHGMYKQEPKLAFERLQEMREIVKKPIVLHGGSGVPDEQIRRAITLGVAKVNVDTELRQAFTQGVSEVLAASPDEYVLAVSLGRGRDVMQQKVIEKIRLFGSQGQAAAFAG", "1.B": "MGSSHHHHHHSSGLVPRGSHMSYVSGNTLIQHAWQHGYAIGAFSVHNAETIRAILLAAEQEQAPVMLQIGQKVISVMGLKPMKEMIDAFMHDITVPVCIHLDHSRSFEQTMEAVQAGFQSVMFDGSHLSFDENVRITRAVADVAHALNLGVEGEIGKIGGTEDDISVDEKDALITSCAEALKFSELTTVDYLAVSIGTAHGMYKQEPKLAFERLQEMREIVKKPIVLHGGSGVPDEQIRRAITLGVAKVNVDTELRQAFTQGVSEVLAASPDEYVLAVSLGRGRDVMQQKVIEKIRLFGSQGQAAAFAG", "2.A": "MGSSHHHHHHSSGLVPRGSHMSYVSGNTLIQHAWQHGYAIGAFSVHNAETIRAILLAAEQEQAPVMLQIGQKVISVMGLKPMKEMIDAFMHDITVPVCIHLDHSRSFEQTMEAVQAGFQSVMFDGSHLSFDENVRITRAVADVAHALNLGVEGEIGKIGGTEDDISVDEKDALITSCAEALKFSELTTVDYLAVSIGTAHGMYKQEPKLAFERLQEMREIVKKPIVLHGGSGVPDEQIRRAITLGVAKVNVDTELRQAFTQGVSEVLAASPDEYVLAVSLGRGRDVMQQKVIEKIRLFGSQGQAAAFAG", "2.B": "MGSSHHHHHHSSGLVPRGSHMSYVSGNTLIQHAWQHGYAIGAFSVHNAETIRAILLAAEQEQAPVMLQIGQKVISVMGLKPMKEMIDAFMHDITVPVCIHLDHSRSFEQTMEAVQAGFQSVMFDGSHLSFDENVRITRAVADVAHALNLGVEGEIGKIGGTEDDISVDEKDALITSCAEALKFSELTTVDYLAVSIGTAHGMYKQEPKLAFERLQEMREIVKKPIVLHGGSGVPDEQIRRAITLGVAKVNVDTELRQAFTQGVSEVLAASPDEYVLAVSLGRGRDVMQQKVIEKIRLFGSQGQAAAFAG"}, "smiles": ["[Na+]", "[Zn+2]", "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O", "[Na+]", "[Zn+2]", "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O"], "ccd_codes": ["NA", "ZN2", "JP9", "NA", "ZN2", "JP9"]}, "8cjk__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1"], "ccd_codes": ["FE", "UVU"]}, "7ycc__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "CCC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1"], "ccd_codes": ["GDP", "MG", "IQC"]}, "7w3l__1__1.A__1.B_1.C_1.J": {"sequences": {"1.A": "GPLGSHMSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAM"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=CCCc1cc(F)c(Br)cc1F", "OCC(O)CO"], "ccd_codes": ["FAD", "8A2", "CRY"]}, "8fxn__1__1.A__1.B": {"sequences": {"1.A": "KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG"}, "smiles": ["Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1cccc(C(C)(C)C)c1)n2C1CCC(NC(=O)OC(C)(C)C)CC1"], "ccd_codes": ["YN0"]}, "8e0h__1__1.A__1.C": {"sequences": {"1.A": "MSFIFEWIYNGFSSVLQFLGLYKKSGKLVFLGLDNAGKTTLLHMLKDDRLGQHVPTLHPTSEELTIAGMTFTTFDLGGHEQARRVWKNYLPAINGIVFLVDCAAHSRLVESKVELNALMTDETISNVPILILGNKIDRTAAISEEKLREIFGLYGQTTGKGNVTLKELNARPMEVFMCSVLKRQGYGEGFRWLSQYID"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["G4P"]}, "8tdq__1__1.A__1.F_1.G": {"sequences": {"1.A": "TATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1"], "ccd_codes": ["HEM", "YTT"]}, "7ftz__1__1.A__1.D": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["O=C(O)Cc1csc(Nc2cccc(CNC(=O)c3cc(Br)ccc3O)c2)n1"], "ccd_codes": ["YQQ"]}, "8omp__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "C[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(N)(=O)=O)CC[C@@]43C)[C@H]12"], "ccd_codes": ["ZN2", "VQW"]}, "7ma2__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1"], "ccd_codes": ["XUY"]}, "8gfh__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H](OC[C@H]2CCC(=O)N2)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](OC[C@H]2CCC(=O)N2)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["ZIA", "ZIA"]}, "8cij__1__1.A__1.B": {"sequences": {"1.A": "MDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE"}, "smiles": ["Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2"], "ccd_codes": ["USF"]}, "8iw3__1__1.A_1.B__1.C": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1"], "ccd_codes": ["CIE"]}, "8prx__1__1.D__1.IA_1.JA_1.KA": {"sequences": {"1.D": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.A": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.B": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.C": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV"}, "smiles": ["CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O", "CS(C)=O", "CS(C)=O", "OCCOCCO", "CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O", "CS(C)=O", "OCCOCCO", "CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O", "CS(C)=O", "OCCOCCOCCO", "CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O", "OCCOCCO", "CS(C)=O"], "ccd_codes": ["KH0", "DMS", "DMS", "PEG", "KH0", "DMS", "PEG", "KH0", "DMS", "PGE", "KH0", "PEG", "DMS"]}, "8bv3__1__1.B_1.C__1.I_1.L": {"sequences": {"1.B": "SDFPQNMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKTHLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNVDVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLEDRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQIDSNIRELEGALIRVVAYSSLINKDINADLAAEALKDII", "1.C": "SDFPQNMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKTHLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNVDVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLEDRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQIDSNIRELEGALIRVVAYSSLINKDINADLAAEALKDII", "1.A": "SDFPQNMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKTHLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNVDVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLEDRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQIDSNIRELEGALIRVVAYSSLINKDINADLAAEALKDII", "1.D": "SDFPQNMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKTHLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNVDVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLEDRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQIDSNIRELEGALIRVVAYSSLINKDINADLAAEALKDII", "1.E": "SDFPQNMLNPKYTFDTFVIGSGNRFAHAASLAVAEAPAKAYNPLFIYGGVGLGKTHLMHAIGHYVIDHNPSAKVVYLSSEKFTNEFINSIRDNKAVDFRNRYRNVDVLLIDDIQFLAGKEQTQEEFFHTFNTLHEESKQIVISSDRPPKEIPTLEDRLRSRFEWGLITDITPPDLETRIAILRKKAKAEGLDIPNEVMLYIANQIDSNIRELEGALIRVVAYSSLINKDINADLAAEALKDII"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG", "ANP", "MG", "ANP", "MG", "ANP", "MG"]}, "7zl5__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF"}, "smiles": ["[Zn+2]", "CS(C)=O", "NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl"], "ccd_codes": ["ZN2", "DMS", "IWE"]}, "7pjm__1__1.A_1.B__1.D_1.G_1.H": {"sequences": {"1.A": "MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDFVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKLLEHHHHHH", "1.B": "MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDFVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKLLEHHHHHH"}, "smiles": ["O=C(O)CCC(=O)C(=O)O", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "[Ca+2]"], "ccd_codes": ["AKG", "NDP", "CA"]}, "7wcf__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "NLYFQSNAMKHCPITYEKISDQENYSQRGLHLLSPQLKNLSPLDLSADEQRQEAIARVGKMSVQGVQKKLSAKLKIKEGCFEIVDQYGQYILKPQSDIYPELPENEAITMTLAKTIGLEVPVHGLVYSKDNSLTYFIKRFDRIGHNKKLALEDFAQLSGEDRHTKYKSSMEKVIAVIEQFCTFPKIEFVKLFKLTLFNFLVGNEEMHLKNFSLITKDRKISISPAYDLLNSTIAQKNTKEELALPLKGKKNNLTKSDFLKYFAIEKLGLNQNVIDGIVQEFHQVIPKWQELIGFSFLSQEMQEKYLELLEQRCKRLNFFD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ACP", "MG", "MG"]}, "7epm__1__1.A__1.C_1.D": {"sequences": {"1.A": "MASTVKEQLIEKLIEDDENSQCKITIVGTGAVGMACAISILLKDLADELALVDVAEDKLKGEMMDLQHGSLFFSTSKITSGKDYSVSANSRIVIVTAGARQQEGETRLALVQRNVAIMKSIIPAIVHYSPDCKILVVSNPVDILTYIVWKISGLPVTRVIGSGCNLDSARFRYLIGEKLGVHPTSCHGWIIGEHGDSSVPLWSGVNVAGVALKTLDPKLGTDSDKEHWKNIHKQVIQSAYEIIKLKGYTSWAIGLSVMDLVGSILKNLRRVHPVSTMVKGLYGIKEELFLSIPCVLGRNGVSDVVKINLNSEEEALFKKSAETLWNIQKDLQFLEHHHHHH", "1.B": "MASTVKEQLIEKLIEDDENSQCKITIVGTGAVGMACAISILLKDLADELALVDVAEDKLKGEMMDLQHGSLFFSTSKITSGKDYSVSANSRIVIVTAGARQQEGETRLALVQRNVAIMKSIIPAIVHYSPDCKILVVSNPVDILTYIVWKISGLPVTRVIGSGCNLDSARFRYLIGEKLGVHPTSCHGWIIGEHGDSSVPLWSGVNVAGVALKTLDPKLGTDSDKEHWKNIHKQVIQSAYEIIKLKGYTSWAIGLSVMDLVGSILKNLRRVHPVSTMVKGLYGIKEELFLSIPCVLGRNGVSDVVKINLNSEEEALFKKSAETLWNIQKDLQFLEHHHHHH", "2.A": "MASTVKEQLIEKLIEDDENSQCKITIVGTGAVGMACAISILLKDLADELALVDVAEDKLKGEMMDLQHGSLFFSTSKITSGKDYSVSANSRIVIVTAGARQQEGETRLALVQRNVAIMKSIIPAIVHYSPDCKILVVSNPVDILTYIVWKISGLPVTRVIGSGCNLDSARFRYLIGEKLGVHPTSCHGWIIGEHGDSSVPLWSGVNVAGVALKTLDPKLGTDSDKEHWKNIHKQVIQSAYEIIKLKGYTSWAIGLSVMDLVGSILKNLRRVHPVSTMVKGLYGIKEELFLSIPCVLGRNGVSDVVKINLNSEEEALFKKSAETLWNIQKDLQFLEHHHHHH", "2.B": "MASTVKEQLIEKLIEDDENSQCKITIVGTGAVGMACAISILLKDLADELALVDVAEDKLKGEMMDLQHGSLFFSTSKITSGKDYSVSANSRIVIVTAGARQQEGETRLALVQRNVAIMKSIIPAIVHYSPDCKILVVSNPVDILTYIVWKISGLPVTRVIGSGCNLDSARFRYLIGEKLGVHPTSCHGWIIGEHGDSSVPLWSGVNVAGVALKTLDPKLGTDSDKEHWKNIHKQVIQSAYEIIKLKGYTSWAIGLSVMDLVGSILKNLRRVHPVSTMVKGLYGIKEELFLSIPCVLGRNGVSDVVKINLNSEEEALFKKSAETLWNIQKDLQFLEHHHHHH"}, "smiles": ["CCNC(=O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CCNC(=O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CCNC(=O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CCNC(=O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["J9X", "NAD", "J9X", "NAD", "J9X", "NAD", "J9X", "NAD"]}, "7xhq__1__1.A__1.C": {"sequences": {"1.A": "MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL"}, "smiles": ["C[C@@H]1OCC2(CCN(c3nn4ccc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@H]1N"], "ccd_codes": ["FIZ"]}, "8bjt__1__1.A__1.C": {"sequences": {"1.A": "AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS"}, "smiles": ["C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1"], "ccd_codes": ["8X7"]}, "8fm5__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCCC(F)(F)F"], "ccd_codes": ["Y2E"]}, "7siu__1__1.A__1.C": {"sequences": {"1.A": "MDYKDDDDKENLYFQGDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTASPAARPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPG", "1.B": "MDYKDDDDKENLYFQGDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTASPAARPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPG"}, "smiles": ["Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1", "Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1"], "ccd_codes": ["9ID", "9ID"]}, "8dse__1__1.A_1.B__1.C_1.G": {"sequences": {"1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH", "1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH"}, "smiles": ["NC(=O)c1cccnc1", "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["NCA", "QCT"]}, "7nai__1__1.A__1.C": {"sequences": {"1.A": "SNADTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ"}, "smiles": ["Nc1cccc2cc[n+]([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc12"], "ccd_codes": ["1O4"]}, "7dml__1__1.A__1.E": {"sequences": {"1.A": "MRVLALSAVFLVASIIGMPAVAKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["C=C(C(=O)O)[C@@H]1OB(O)c2ccccc21"], "ccd_codes": ["H9O"]}, "7pwy__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "MKIDIHSHILPKEWPDLKKRFGYGGWVQLQHHSKGEAKLLKDGKVFRVVRENCWDPEVRIREMDQKGVTVQALSTVPVMFSYWAKPEDTLNLCQLLNNDLASTVVSYPRRFVGLGTLPMQAPELAVKEMERCVKELGFPGVQIGTHVNEWDLNAQELFPVYAAAERLKCSLFVHPWDMQMDGRMAKYWLPWLVGMPAETTIAICSMIMGGVFEKFPKLKVCFAHGGGAFPFTVGRISHGFSMRPDLCAQDNPMNPKKYLGSFYTDALVHDPLSLKLLTDVIGKDKVILGTDYPFPLGELEPGKLIESMEEFDEETKNKLKAGNALAFLGLERKQFE", "1.B": "MKIDIHSHILPKEWPDLKKRFGYGGWVQLQHHSKGEAKLLKDGKVFRVVRENCWDPEVRIREMDQKGVTVQALSTVPVMFSYWAKPEDTLNLCQLLNNDLASTVVSYPRRFVGLGTLPMQAPELAVKEMERCVKELGFPGVQIGTHVNEWDLNAQELFPVYAAAERLKCSLFVHPWDMQMDGRMAKYWLPWLVGMPAETTIAICSMIMGGVFEKFPKLKVCFAHGGGAFPFTVGRISHGFSMRPDLCAQDNPMNPKKYLGSFYTDALVHDPLSLKLLTDVIGKDKVILGTDYPFPLGELEPGKLIESMEEFDEETKNKLKAGNALAFLGLERKQFE"}, "smiles": ["[Zn+2]", "N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O"], "ccd_codes": ["ZN2", "8EK"]}, "8ji4__1__1.B__1.J_1.K": {"sequences": {"1.B": "AGAGAGAGAGMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY", "1.A": "AGAGAGAGAGMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY"}, "smiles": ["[Fe+2]", "N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O", "[Fe+2]", "N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O"], "ccd_codes": ["FE2", "64X", "FE2", "64X"]}, "8bt0__1__1.A__1.M": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C1N2c3ccccc3C[C@H]2CC1(F)F"], "ccd_codes": ["RGO"]}, "8r3d__1__1.B_1.E__1.J": {"sequences": {"1.B": "MSGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW", "1.E": "MSGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW", "1.A": "MSGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW", "1.C": "MSGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW", "1.D": "MSGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["NDG", "NDG"]}, "8ki5__1__1.A__1.B": {"sequences": {"1.A": "MATTTTTTTSTEITSPRLASLFACNRHEKFRECVAYADESYAESLEPVAIIEESTPHSRLAKLGSCTAVLYPQGDFDRLPATIDGYMAFLFLDDLIDNSTDMSYISEITSRFMSTAKGTPTDDKRFFLLSRFFTDKRWDPQNLVLAIEEAQRFMDGALALRAIEIEERIITVEEYLDIRVPNTAMGFMFRVIGFAQPELAEDLNRVMAEKPDLWDRVESPSGKSVGIALDLFKVNGLHAEVCSYTNVVKIWQRESPVAIDLGEAIKFMVSEFYRYEKEMAEALEELAEFSPGLAQAVRDVQGGTLGWMNAERGGRYSKIKLAAALEHHHHHH"}, "smiles": ["CC(C)=CCC/C(C)=C\\CC/C(C)=C\\CO"], "ccd_codes": ["FOH"]}, "7zd8__1__1.B_2.A_2.B__2.M_2.N": {"sequences": {"1.B": "MVATPVKQKYDIKDISLAPQGRQEIEWAAREMPVLKQIRERFAQEKPFAGIRLVACCHVTTETANLAIALHAGGADSLLIASNPLSTQDDVAACLVADYGIPVYAIKGEDNETYHRHVQIALDHRPNIIIDDGSDVVATLVQERQHQLSDIIGTTEETTTGIVRLRAMFNDGVLTFPAMNVNDADTKHFYDNRYGTGQSTLDGIIRATNILLAGKTIVVAGYGWCGKGVAMRAKGMGADVIVTEISPVPAIEAAMDGFRVMPMAEAAHQGDIFITVTGNKHVIRPEHFAVMKDGAIVCNSGHFDIEIDLKSLKEQAKEVKEVRNFTEQYILPNGKSIIVIGEGRLVNLAAAEGHPSAVMDMSFANQALACEHLVKNKGQLEPGMHSIPVEVDQEIARLKLQAMGIAIDSLTPEQVEYINSWASGT", "2.A": "MVATPVKQKYDIKDISLAPQGRQEIEWAAREMPVLKQIRERFAQEKPFAGIRLVACCHVTTETANLAIALHAGGADSLLIASNPLSTQDDVAACLVADYGIPVYAIKGEDNETYHRHVQIALDHRPNIIIDDGSDVVATLVQERQHQLSDIIGTTEETTTGIVRLRAMFNDGVLTFPAMNVNDADTKHFYDNRYGTGQSTLDGIIRATNILLAGKTIVVAGYGWCGKGVAMRAKGMGADVIVTEISPVPAIEAAMDGFRVMPMAEAAHQGDIFITVTGNKHVIRPEHFAVMKDGAIVCNSGHFDIEIDLKSLKEQAKEVKEVRNFTEQYILPNGKSIIVIGEGRLVNLAAAEGHPSAVMDMSFANQALACEHLVKNKGQLEPGMHSIPVEVDQEIARLKLQAMGIAIDSLTPEQVEYINSWASGT", "2.B": "MVATPVKQKYDIKDISLAPQGRQEIEWAAREMPVLKQIRERFAQEKPFAGIRLVACCHVTTETANLAIALHAGGADSLLIASNPLSTQDDVAACLVADYGIPVYAIKGEDNETYHRHVQIALDHRPNIIIDDGSDVVATLVQERQHQLSDIIGTTEETTTGIVRLRAMFNDGVLTFPAMNVNDADTKHFYDNRYGTGQSTLDGIIRATNILLAGKTIVVAGYGWCGKGVAMRAKGMGADVIVTEISPVPAIEAAMDGFRVMPMAEAAHQGDIFITVTGNKHVIRPEHFAVMKDGAIVCNSGHFDIEIDLKSLKEQAKEVKEVRNFTEQYILPNGKSIIVIGEGRLVNLAAAEGHPSAVMDMSFANQALACEHLVKNKGQLEPGMHSIPVEVDQEIARLKLQAMGIAIDSLTPEQVEYINSWASGT", "1.A": "MVATPVKQKYDIKDISLAPQGRQEIEWAAREMPVLKQIRERFAQEKPFAGIRLVACCHVTTETANLAIALHAGGADSLLIASNPLSTQDDVAACLVADYGIPVYAIKGEDNETYHRHVQIALDHRPNIIIDDGSDVVATLVQERQHQLSDIIGTTEETTTGIVRLRAMFNDGVLTFPAMNVNDADTKHFYDNRYGTGQSTLDGIIRATNILLAGKTIVVAGYGWCGKGVAMRAKGMGADVIVTEISPVPAIEAAMDGFRVMPMAEAAHQGDIFITVTGNKHVIRPEHFAVMKDGAIVCNSGHFDIEIDLKSLKEQAKEVKEVRNFTEQYILPNGKSIIVIGEGRLVNLAAAEGHPSAVMDMSFANQALACEHLVKNKGQLEPGMHSIPVEVDQEIARLKLQAMGIAIDSLTPEQVEYINSWASGT"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["NAD", "ADN", "NAD", "ADN", "NAD", "ADN", "NAD", "ADN"]}, "7bis__1__1.A_2.A__2.F": {"sequences": {"1.A": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF", "2.A": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF"}, "smiles": ["O=C(O)c1ccc(COc2ccc(F)c(Cl)c2)o1"], "ccd_codes": ["TZQ"]}, "7ojy__1__1.A_1.B__1.D": {"sequences": {"1.A": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["N#Cc1ccc(CN(Cc2nnc(O)o2)C(=O)CSc2ccccc2Cl)cc1", "N#Cc1ccc(CN(Cc2nnc(O)o2)C(=O)CSc2ccccc2Cl)cc1"], "ccd_codes": ["VGQ", "VGQ"]}, "7evu__1__1.B__1.E_1.F": {"sequences": {"1.B": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY", "1.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY"}, "smiles": ["O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O", "Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O", "Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1"], "ccd_codes": ["HFG", "JE6", "HFG", "JE6"]}, "7oum__1__1.A__1.K": {"sequences": {"1.A": "MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIAKGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRMALRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIFFVPVFFVVVRRRFSRKNEDIEHSHTVDHHLEHHHHHH", "1.B": "MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIAKGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRMALRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIFFVPVFFVVVRRRFSRKNEDIEHSHTVDHHLEHHHHHH", "1.C": "MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIAKGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRMALRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIFFVPVFFVVVRRRFSRKNEDIEHSHTVDHHLEHHHHHH", "1.D": "MRGSHHHHHHGSDLGKKLLEAARAGRDDEVRILMANGADVNAADVVGWTPLHLAAYWGHLEIVEVLLKNGADVNAYDTLGSTPLHLAAHFGHLEIVEVLLKNGADVNAKDDNGITPLHLAANRGHLEIVEVLLKYGADVNAQDKFGKTAFDISINNGNEDLAEILQKLN", "1.E": "MRGSHHHHHHGSDLGKKLLEAARAGRDDEVRILMANGADVNAADVVGWTPLHLAAYWGHLEIVEVLLKNGADVNAYDTLGSTPLHLAAHFGHLEIVEVLLKNGADVNAKDDNGITPLHLAANRGHLEIVEVLLKYGADVNAQDKFGKTAFDISINNGNEDLAEILQKLN"}, "smiles": ["Clc1cc2ccccc2nc1N1CCNCC1"], "ccd_codes": ["1K8"]}, "8ho0__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSTLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVKLLEDSRFSSEAAQASGAPRQSPVELRAPGTRGDAIAMLREAGLRSVLADGLGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTLLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGTPGEHLLKLIAEAPVDQGPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGEVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCVIEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12"], "ccd_codes": ["HEM", "3ZI"]}, "7z5r__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["O=C(Nc1noc2c1CCCC2)[C@@H]1Cc2ccccc21"], "ccd_codes": ["IGQ"]}, "7q7t__1__1.A_2.A__2.C": {"sequences": {"1.A": "GPGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE", "2.A": "GPGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE", "1.B": "AWVIPA", "2.B": "AWVIPA"}, "smiles": ["C[C@H]1COC(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1", "C[C@H]1COC(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1"], "ccd_codes": ["9FW", "9FW"]}, "8wdx__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Cc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O"], "ccd_codes": ["W6K"]}, "8jby__1__1.A__1.C": {"sequences": {"1.A": "GPLGSPGIPNQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRS"}, "smiles": ["Cn1cc(-c2onc(C(=O)O)c2CO)c2ccccc21"], "ccd_codes": ["U7L"]}, "7gda__1__1.A_2.A__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](C)c1cncc(Cl)c1"], "ccd_codes": ["MF0"]}, "7q6g__1__1.A__1.B_1.C": {"sequences": {"1.A": "MIKSTDRKLVVGLEIGTAKVSALVGEILPDGMVNIIGVGNCPSRGMDKGGVNDLESVVKCVQRAIDQAELMADCQISSVYLALSGKHISCQNEIGMVPVSEEEVTQDDVDSVVHTAKSVRVRDEHRILHVIPQEYAIDYQEGIKNPVGLSGVRMQAKVHLITCHNDMAKNIVKAVERCGLKVDQLIFAGLAASYAVLTEDERELGVCVVDIGGGTMDVAVYTGGALRHTKVIPYAGNVVTSDIAYAFGTPPSDAETIKVRHGCALGSIVSKDESVEVPSVGGRPPRSLQRQTLAEVIEPRYTELLNLVNDEILRLQEQLRQQGVKHHLAAGIVLTGGGAQIDGLAECAQRVFHTQVRIGRPLNITGLTDYVQAPCYSTAVGLLHYGKESHLGGDSD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8fjx__1__1.A__1.B_1.C": {"sequences": {"1.A": "MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH"}, "smiles": ["Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1", "NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O"], "ccd_codes": ["Y7L", "GAR"]}, "7xpv__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "1.B": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "2.A": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "2.B": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT"}, "smiles": ["C[C@H](O)[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", "[Mn+2]", "C[C@H](O)[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", "[Mn+2]", "C[C@H](O)[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", "[Mn+2]", "C[C@H](O)[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", "[Mn+2]"], "ccd_codes": ["GRJ", "MN", "GRJ", "MN", "GRJ", "MN", "GRJ", "MN"]}, "8ai3__1__1.A__1.C_1.E": {"sequences": {"1.A": "MASWSHPQFEKSGGGGGENLYFQGHMYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLEDEDSLHCPGYDIVYHHDGEIYPCASPAIFETKITLREEYNQSFERTVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAEKINYFYPYMEKYYNENFKV", "1.B": "MASWSHPQFEKSGGGGGENLYFQGHMYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLEDEDSLHCPGYDIVYHHDGEIYPCASPAIFETKITLREEYNQSFERTVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAEKINYFYPYMEKYYNENFKV"}, "smiles": ["OCCO", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["EDO", "SF4", "SAM", "SF4", "SAM"]}, "8pqf__1__1.A__1.C": {"sequences": {"1.A": "GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH"}, "smiles": ["COC(=O)N[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1"], "ccd_codes": ["9KI"]}, "8fju__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "1.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1"], "ccd_codes": ["PLG", "Y79"]}, "7en5__1__1.A_3.A_4.A__3.B": {"sequences": {"1.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "3.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "4.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "2.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O"], "ccd_codes": ["4QY", "4QY", "4QY", "4QY"]}, "7g1e__1__1.A__1.C": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)c1cccc(COc2ccccc2-c2ccccc2)c1"], "ccd_codes": ["WNR"]}, "7abj__1__1.A__1.T": {"sequences": {"1.A": "GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTL"}, "smiles": ["COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OC1CCCC1"], "ccd_codes": ["863"]}, "7lpk__1__1.A__1.C": {"sequences": {"1.A": "SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}, "smiles": ["Cn1ncc(N[C@@H]2CCNC2)c(Cl)c1=O"], "ccd_codes": ["Y9P"]}, "8hrv__1__1.A_1.B_1.C__1.E_1.H": {"sequences": {"1.A": "AMKIKIQKIHPNALIPKYQTDGSSGFDLHAVEEVMIKPHSVGLVKIGICLSLEVGYELQVRTRSGLALNHQVMVLNSPGTVDNDYRGEIKVILANLSDKDFKVQVGDRIAQGVVQKTYKAEFIECEQLDETSRGSGGFGSTGVSKAHHHHHH", "1.B": "AMKIKIQKIHPNALIPKYQTDGSSGFDLHAVEEVMIKPHSVGLVKIGICLSLEVGYELQVRTRSGLALNHQVMVLNSPGTVDNDYRGEIKVILANLSDKDFKVQVGDRIAQGVVQKTYKAEFIECEQLDETSRGSGGFGSTGVSKAHHHHHH", "1.C": "AMKIKIQKIHPNALIPKYQTDGSSGFDLHAVEEVMIKPHSVGLVKIGICLSLEVGYELQVRTRSGLALNHQVMVLNSPGTVDNDYRGEIKVILANLSDKDFKVQVGDRIAQGVVQKTYKAEFIECEQLDETSRGSGGFGSTGVSKAHHHHHH"}, "smiles": ["[Mg+2]", "O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1"], "ccd_codes": ["MG", "DUP"]}, "7bi6__1__1.A__1.B_1.G": {"sequences": {"1.A": "GAVQNDEVAAFCQSIMKLKTKFPYTDHCTNPGYLLSPVTVQRNMCGENASVKVSIEIEGLQLPVTFTCDVSSTVEIIIMQALCWVHDDLNQVDVGSYILKVCGQEEVLQNNHCLGSHEHIQNCRKWDTEIKLQLLTLSAMCQNLARTAEDDEAPVDLNGSGSVMTRHSAGAGSGASTGCPRGSRNIKEAWTATEQLQFTVYAAHGISSNWVSNYEKYYLICSLSHNGKDLFKPIQSKKVGTYKNAAYLIKWDELIIFPIQISQLPLESVLHLTLFGVLNQSSGSSPDSNKQRKGPEALGKVSLTLFDFKRFLTCGTKLAYLWTSSHTNSIPGAIPKKSYVMERIVLQVDFPSPAFDIIYTSPQIDRNIIQQDKLETLESDIKGKLLDIIHRDSSFGLSKEDKVFLWENRYYCLKHPNCLPKILASAPNWKWANLAKTYSLLHQWPPLCPLAALELLDAKFADQEVRSLAVSWMEAISDDELADLLPQFVQALKYEIYLNSSLVRFLLSRALGNIQIAHSLYWLLKDALHDTHFGSRYEHVLGALLSVGGKGLREELSKQMKLVQLLGGVAEKVRQASGSTRQVVLQKSMERVQSFFLRNKCRLPLKPSLVAKELNIKSCSFFSSNAMPLKVTMVNADPLGEEINVMFKVGEDLRQDMLALQMIKIMDKIWLKEGLDLRMVIFRCLSTGRDRGMVELVPASDTLRKIQVEYGVTGSFKDKPLAEWLRKYNPSEEEYEKASENFIYSCAGCCVATYVLGICDRHNDNIMLRSTGHMFHIDFGKFLGHAQMFGSFKRDRAPFVLTSDMAYVINGGEKPTIRFQLFVDLCCQAYNLIRKQTNLFLNLLSLMIPSGLPELTSIQDLKYVRDALQPQTTDAEATIFFTRLIESSLGSIATKFNFFIHNLAQLRFSG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "8a70__1__1.A_1.B__1.D_1.E_1.F_1.G": {"sequences": {"1.A": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA", "1.B": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA"}, "smiles": ["[Mg+2]", "[Mg+2]", "[Mg+2]", "CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["MG", "MG", "MG", "GPP"]}, "8cvd__1__1.A__1.B_1.K_1.L": {"sequences": {"1.A": "MATLVSNWSTNNVSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQLSDEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATLIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKPYKINAGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA"}, "smiles": ["[Fe+2]", "CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12", "O=C(O)CCC(=O)O"], "ccd_codes": ["FE2", "OW0", "SIN"]}, "7sok__1__1.A__1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL"}, "smiles": ["NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)c1"], "ccd_codes": ["9XL"]}, "7fu8__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["CCCc1cc(=O)n2nc(NCc3cc(-c4ccncc4)ccc3Cl)nc2[nH]1"], "ccd_codes": ["YOB"]}, "7gde__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1"], "ccd_codes": ["M7X"]}, "8hul__1__1.A__1.C": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1"], "ccd_codes": ["BJB"]}, "7sh1__1__1.A__1.C_1.J": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTAGTETDTQPAQLCAADSHDMIRVHGARENNLKNVQVEIPKRRLTVFTGVSGSGKSSLVFDTIAAESQRLINETYSAFIQGFMPTLARPEVDVLDGLTTAILVDQQPMGTSLRSTVGTATDAGTLLRILFSRLAKPYIGTQKAFAFNVASADASGVLVVNGKKIEKGFSVVGGMCLACEGIGSVSDIDPAQLFDASKSLADGAITVPGWKPDGWVVQSFTESGFFDPHKAIRDYTEQERHGFLHGDPVKVKVKGVNTTYEGLLARVRKSFLSKDKETLQPHIRAFVDRAVTFSACSECHGTRLSETARSAKIDGLSIADASAMQISDLAAWIRGLTDPSVTTLLTVLGQTLESFVQIGLGYLSLDRSSSTLSGGEAQRVKMVRHLGSALTDVTYVFDEPTVGLHPHDIQRMNELLLRLRDKGNTVLVVEHKPETIVIADHVVDLGPLAGTKGGEVVFEGTVEGLRASGTVTGRHLDDRASLKPSVRQRTGVVEVRGADAHNLRDVDVDIPLGVLTVVTGVAGSGKSSLIHGSVAGRDGVVTVDQSPIKGSRRSNPATYTGMLEPIRKTFAKANGVKPALFSPNSEGACPTCKGAGVIYTDLAIMAGVATTCEDCGGKRFQPSVLQYRVGGRDISEVFAMPVAEAAEFFRTGEARTPAACTVLDRLAEVGLGYLSLGQPLTTLSGGERQRLKLAGHMGGAGSVYILDEPTSGLHLADVEQLLRLLDRLVDSGKTVIVVEHHQAVMAHADWIIDLGPGAGHDGGRVVFEGTPADLVAARSTLTGEHLAQYVGA", "2.B": "MGSSHHHHHHSSGLVPRGSHMTAGTETDTQPAQLCAADSHDMIRVHGARENNLKNVQVEIPKRRLTVFTGVSGSGKSSLVFDTIAAESQRLINETYSAFIQGFMPTLARPEVDVLDGLTTAILVDQQPMGTSLRSTVGTATDAGTLLRILFSRLAKPYIGTQKAFAFNVASADASGVLVVNGKKIEKGFSVVGGMCLACEGIGSVSDIDPAQLFDASKSLADGAITVPGWKPDGWVVQSFTESGFFDPHKAIRDYTEQERHGFLHGDPVKVKVKGVNTTYEGLLARVRKSFLSKDKETLQPHIRAFVDRAVTFSACSECHGTRLSETARSAKIDGLSIADASAMQISDLAAWIRGLTDPSVTTLLTVLGQTLESFVQIGLGYLSLDRSSSTLSGGEAQRVKMVRHLGSALTDVTYVFDEPTVGLHPHDIQRMNELLLRLRDKGNTVLVVEHKPETIVIADHVVDLGPLAGTKGGEVVFEGTVEGLRASGTVTGRHLDDRASLKPSVRQRTGVVEVRGADAHNLRDVDVDIPLGVLTVVTGVAGSGKSSLIHGSVAGRDGVVTVDQSPIKGSRRSNPATYTGMLEPIRKTFAKANGVKPALFSPNSEGACPTCKGAGVIYTDLAIMAGVATTCEDCGGKRFQPSVLQYRVGGRDISEVFAMPVAEAAEFFRTGEARTPAACTVLDRLAEVGLGYLSLGQPLTTLSGGERQRLKLAGHMGGAGSVYILDEPTSGLHLADVEQLLRLLDRLVDSGKTVIVVEHHQAVMAHADWIIDLGPGAGHDGGRVVFEGTPADLVAARSTLTGEHLAQYVGA"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ADP", "MG", "ADP", "MG", "ADP", "ADP"]}, "7xii__1__2.D__2.L_2.M": {"sequences": {"2.D": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "1.A": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "1.B": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "2.C": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(/N)NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(/N)NCCCCNCCCN"], "ccd_codes": ["MTA", "AG3", "MTA", "AG3"]}, "8gyd__1__1.A_1.B__1.K": {"sequences": {"1.A": "HHHHHHLEVLFQGPMSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLEFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLDIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHPDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAWPLQGWQATFGGGDHPPK", "1.B": "HHHHHHLEVLFQGPMSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLEFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLDIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHPDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAWPLQGWQATFGGGDHPPK"}, "smiles": ["O=C(O)[C@H](Cc1ccc(Cl)cc1)Cn1c(-c2ccc(Cl)s2)nc2ccc(-c3ccccc3-c3nnn[nH]3)cc2c1=O"], "ccd_codes": ["0IH"]}, "7p0x__1__1.A_1.B__1.D_1.G": {"sequences": {"1.A": "MSPIPNRVSSGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEPGMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKEDGQTLKATGCUG", "1.B": "MSPIPNRVSSGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEPGMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKEDGQTLKATGCUG"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Na+]"], "ccd_codes": ["FAD", "NA"]}, "7w0g__1__1.B__1.D": {"sequences": {"1.B": "MHHHHHHLVPRGSADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.A": "MHHHHHHLVPRGSADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O", "Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O"], "ccd_codes": ["85B", "85B"]}, "8fe6__1__1.A__1.I": {"sequences": {"1.A": "GPGSCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKSNGHIYDNRIVLNGIDLKAFLDSLPDVKIVKMKCPDGGDNADSSNTALNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIKPVE", "1.B": "RQFMPVYQIYLQ"}, "smiles": ["CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["UD1"]}, "7zfv__1__1.A__1.C": {"sequences": {"1.A": "GSHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE"}, "smiles": ["CC(=O)N[C@@H](C)C(=O)NCC#CBr"], "ccd_codes": ["IJR"]}, "8j79__1__1.B__1.R_1.W_1.X": {"sequences": {"1.B": "MTADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKNGGCCGGNGNNPNCCMNQKKDHTVTLSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGKDSKDKCGKLDPTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV", "1.A": "MTADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKNGGCCGGNGNNPNCCMNQKKDHTVTLSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGKDSKDKCGKLDPTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO", "OCC(O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY", "CRY", "FAD", "CRY", "CRY"]}, "8axp__1__1.A__1.C": {"sequences": {"1.A": "MSNTIKMVVGLGNPGKEYEQTRHNAGFWFLDELAWKWKASFKEEKKFFGEVARAALPDGDVWLLKPATFMNRSGQAVAALAQFYKIKPEEILVVHDELDIPCGRIKFKLGGGNGGHNGLKDIQAKLGTADYYRLRLGIGHPGDRNLVVGYVLNKPSAEHRRQIDDAVAKSLQAVPDIISGKWEEATRFLHSK"}, "smiles": ["CC(=O)Nc1ccc(-c2csc(N)n2)cc1"], "ccd_codes": ["O0J"]}, "7wdp__1__1.A__1.B_1.C": {"sequences": {"1.A": "MVSTQNEPHRFPPDFQWGVATSSYQIEGAVEADGRSPSIWDTFCARPGAIADGSTGAIANDHYHRYREDIAIMKQLGVNAYRFSIAWPRILPDGRGRVNQAGVDFYERLVDSLLEQGIEPYATLYHWDMPQVQHDRTPWYDRGVVDAFVEYTDVITRRLSDRVKYWMTLNEPWVISFLGYGAGEHAPGLRDKELYLRAAHHVLLAHGKAMPVIRANGNAQTKAGIVLNLNWVNAASDSPEDQAAARRYDQFFNRWFAEPLYNGRYPEELLEWYGRDLVPVQPGDFDIITTPTDFLAVNYYARTTVKAGSTDPMLQVDFVRPPGEYTAMDWEVYPQGLYNILNWLHTDYAPPALYVTENGAAYDDQVSAAGEVDDPQRLAYLEGHFEAAYRAIQAGIPLKGYFVWSLMDNFEWGRGFEKRFGIVFVDYATQQRIIKRSGKWFSQVTRANGLPAPQTTLP"}, "smiles": ["OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["AGC-AGC", "AGC"]}, "7qa3__1__1.A__1.C": {"sequences": {"1.A": "MPIHNLNHVNMFLQVIASGSISSAARILRKSHTAVSSAVSNLEIDLCVELVRRDGYKVEPTEQALRLIPYMRSLLNYQQLIGDIAFNLNKGPRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDDAPAWQPSIVETAQRRSGPKALAYRQRAAPE"}, "smiles": ["FC(F)(F)c1cc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1"], "ccd_codes": ["A0F"]}, "5sir__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ccc(C)c(C(=O)Nc2ccn3cc(-c4ccccc4)nc3n2)n1"], "ccd_codes": ["JSF"]}, "7phe__1__1.A__1.C": {"sequences": {"1.A": "MAHHHHHHHRSTAEPTVAARPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMTTREDTAFAAPAAAYDWTNVRHVLDVGGAPGGFAAAIARRAPHVSATVLEMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAVRILTRCAEALEPGGRILIHERADVEGDGADRFFSTLLDLRMLVFLGGALRTREKWDGLAASAGLVVEEVRGPLVSPNVPLDSCLLVLAPAATGA", "1.B": "MAHHHHHHHRSTAEPTVAARPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMTTREDTAFAAPAAAYDWTNVRHVLDVGGAPGGFAAAIARRAPHVSATVLEMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAVRILTRCAEALEPGGRILIHERADVEGDGADRFFSTLLDLRMLVFLGGALRTREKWDGLAASAGLVVEEVRGPLVSPNVPLDSCLLVLAPAATGA"}, "smiles": ["CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC", "CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC"], "ccd_codes": ["VAK", "VAK"]}, "7gdc__1__1.A_2.A__2.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cnccc1CO)[C@@H]1CCOc2ccc(Cl)cc21"], "ccd_codes": ["M93"]}, "8bz7__1__1.D__1.U_1.V": {"sequences": {"1.D": "GMRNLKDRVLNSLKGNKKDIKISVVVPTYNTELEGLKNLMASIDKQTMNPDEYELVFVDDGSTTDTYERLQEFAETRPNMTVKQIENSGWGSRPRNIATKMAKGEYILYLDHDDTVFPETFERVYNFGKENNLDVVSGKEVRTNGWSWGWKQFSENNPHAEEMGIECLLPMTPHKFYKREFLLENDITFDDGARVLWEDVYFNSKAFIHGAKVGILADYPTYYWIATGANNSSSFGRDPHEKWNQINKLFNFFKDNIKEQRDLDFMLTHWYRSRVLGILGQWLLKNNNERIDIEFNYAKKLAEELIPAYISENLDKNNQVKDYLLRQGDLDSLKKLAQIDAGITALSYVEDAYFKEDKLFFKTSTKMTYEDKEDFFIEKTADRMERILPEEIKSKLPKEFFDYSDDLAEFTYEPSIKGRNSRATWKIDGSTSNVEVVNKKANLYKIEGEMSFSVQINDYILDAADKKQPWDIATRFTGLGYTSHRALTIGKILIKTALINNKTMIVYKNASGLISLDVGSSVRSIVEDSGVKREQILIDKTSGKVTIPLNEIHVFGESLIEGNAELKPVGISDADPINVKAKLIGEANKARVEVLLGDEKLSGEYHLVTNIQGKKDKQQIKITL", "1.A": "GMRNLKDRVLNSLKGNKKDIKISVVVPTYNTELEGLKNLMASIDKQTMNPDEYELVFVDDGSTTDTYERLQEFAETRPNMTVKQIENSGWGSRPRNIATKMAKGEYILYLDHDDTVFPETFERVYNFGKENNLDVVSGKEVRTNGWSWGWKQFSENNPHAEEMGIECLLPMTPHKFYKREFLLENDITFDDGARVLWEDVYFNSKAFIHGAKVGILADYPTYYWIATGANNSSSFGRDPHEKWNQINKLFNFFKDNIKEQRDLDFMLTHWYRSRVLGILGQWLLKNNNERIDIEFNYAKKLAEELIPAYISENLDKNNQVKDYLLRQGDLDSLKKLAQIDAGITALSYVEDAYFKEDKLFFKTSTKMTYEDKEDFFIEKTADRMERILPEEIKSKLPKEFFDYSDDLAEFTYEPSIKGRNSRATWKIDGSTSNVEVVNKKANLYKIEGEMSFSVQINDYILDAADKKQPWDIATRFTGLGYTSHRALTIGKILIKTALINNKTMIVYKNASGLISLDVGSSVRSIVEDSGVKREQILIDKTSGKVTIPLNEIHVFGESLIEGNAELKPVGISDADPINVKAKLIGEANKARVEVLLGDEKLSGEYHLVTNIQGKKDKQQIKITL"}, "smiles": ["Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O", "[Mg+2]"], "ccd_codes": ["TRH", "MG"]}, "7wdt__1__1.A__1.B": {"sequences": {"1.A": "MAAESSTSTVSNLATMATVTASGREVSSGFGPELAADNQDLPDNPTDKSVHNASGASRWSADRGSGPWWLAYEFPGEATISSVNIAWGNTYATNYSIQTSDDGSNWTDVKTGLKATAQAQWVKTTFDTPIKTRHIRMIATTKSQSWSLSVWEMRTMGTISAVATDPLSRLTPRPLYAQSADGEAFELKKNTCVSVSDGSLLPAVDVMRDELGTSYGLKLAEGTNCPITFTLDENLDVTGHVGSAQSITADEAYTIVSDADSVTVKARSATAGIWAAQTLLQLIGPWTNSTVKLADVAFIPAVNIADAPRYQWRGVLVDPARSFYPLDEMKQMIDVMSAYKMNTLHLHLSEDEGFRVEITNDGRADGDTTDYTQLAIKSGAISYQSAWTSNWSPAQDGRTGYWTQSEFIELVAYAADHGIAIVPEIDGPGHSFSLLHGLAELNTGNSNPKPAAGEDTPAFIQSAQGRSSLATDADITYTVLGHIMDQLDGMIDKGIKASTMPASELKRMYFHLGGDELFLSGGAGNKTERLQEYLGRSGALVKERDKTTIVWNDGLDAVDQIPEGSVVQHWTGNAANNASIQKLLNQRNGKIIMSPAGNTYFPQRPGTETTGVTWACGACTTSNFYQWNPTSSAGTTEDKVLGVEDALWSEHLRSLNDAEFLMYTRMMATAEVGWTQQNRKDYDNWNKRVGDIAIDLMNRGANFHKATEVTSWKGSYAAVDAAEQKVTDGKVLVGRYAEPGLTGTDGLSFTATYTAEGGTAVNLPVTPDMKQTYSQQQLKNGRLVVNGAHMNSIVDVYVTLPSDVLAADSEAVGRLDVSVSSSTYHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O"], "ccd_codes": ["NGS"]}, "7dox__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["[Zn+2]", "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21"], "ccd_codes": ["ZN2", "MG7"]}, "8b72__1__1.A_1.B__1.F_1.G": {"sequences": {"1.A": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF", "1.B": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF"}, "smiles": ["CC(=O)NCCc1ccc(S(N)(=O)=O)cc1", "CS(C)=O"], "ccd_codes": ["M25", "DMS"]}, "8i1o__1__1.A__1.F": {"sequences": {"1.A": "TNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPY", "1.B": "TNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPY"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ADP", "ADX", "ADX"]}, "5sjf__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccnc2ccccc12"], "ccd_codes": ["K1X"]}, "7k5v__1__1.A__1.C": {"sequences": {"1.A": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP", "1.B": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1", "O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1"], "ccd_codes": ["BIH", "BIH"]}, "7gid__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1ccccc1)Nc1cncc2ccccc12"], "ccd_codes": ["DMS", "QF5"]}, "7v3s__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG"}, "smiles": ["O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1"], "ccd_codes": ["5I9"]}, "8c3n__1__1.A__1.C_1.D": {"sequences": {"1.A": "MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSAMYIDTENTFRPERLREIAQNRGLDPDEVLDNVAYARAFNSNHQMQLLYQASAMMVESLNTDRPYKLLIVDSLTSHFRSEYIGRGALAERQQKLARFLRMLHRLANEFDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED", "1.B": "GCSGFSTASGKKLNVSTQACQKAVKLFSG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8plu__1__1.A__1.D": {"sequences": {"1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "2.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC(C)c1ccc(C(=O)Nc2ccccn2)cc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["FAD", "ZPU", "FAD"]}, "7uf8__1__1.A__1.E_1.F": {"sequences": {"1.A": "MTHEIKTISVIGATGQQGGSVARSLLQNPEFHVRCITRDTSSIKAKELKELGIEIVQADGNDPTAMATALKGSWGIFINNGYTLTPAVQNGKYEEDFGNVILQSAAEAGVPHVVFSSQPSSHALSGGKFNTPVLDVKAWGESWGRACPTFQSFTPIMASWYFQNFFIPSFVAEFGGFPWNQDDEGYLTLRLPPLGGNEEVPWICIDEDFGDLVHGIFLNPARWSKRTVQAVGDILSYGDLCTTFADVTQRKARYIPYYDLDDMPADRPYLQESRQVFAFYQMRDGELFGNGITEKRTASLLKAAAFQAKGQKGRETLITAREWFERHCRANKTSEKIERSGPIVREDP", "1.B": "MTHEIKTISVIGATGQQGGSVARSLLQNPEFHVRCITRDTSSIKAKELKELGIEIVQADGNDPTAMATALKGSWGIFINNGYTLTPAVQNGKYEEDFGNVILQSAAEAGVPHVVFSSQPSSHALSGGKFNTPVLDVKAWGESWGRACPTFQSFTPIMASWYFQNFFIPSFVAEFGGFPWNQDDEGYLTLRLPPLGGNEEVPWICIDEDFGDLVHGIFLNPARWSKRTVQAVGDILSYGDLCTTFADVTQRKARYIPYYDLDDMPADRPYLQESRQVFAFYQMRDGELFGNGITEKRTASLLKAAAFQAKGQKGRETLITAREWFERHCRANKTSEKIERSGPIVREDP", "1.C": "MTHEIKTISVIGATGQQGGSVARSLLQNPEFHVRCITRDTSSIKAKELKELGIEIVQADGNDPTAMATALKGSWGIFINNGYTLTPAVQNGKYEEDFGNVILQSAAEAGVPHVVFSSQPSSHALSGGKFNTPVLDVKAWGESWGRACPTFQSFTPIMASWYFQNFFIPSFVAEFGGFPWNQDDEGYLTLRLPPLGGNEEVPWICIDEDFGDLVHGIFLNPARWSKRTVQAVGDILSYGDLCTTFADVTQRKARYIPYYDLDDMPADRPYLQESRQVFAFYQMRDGELFGNGITEKRTASLLKAAAFQAKGQKGRETLITAREWFERHCRANKTSEKIERSGPIVREDP", "1.D": "MTHEIKTISVIGATGQQGGSVARSLLQNPEFHVRCITRDTSSIKAKELKELGIEIVQADGNDPTAMATALKGSWGIFINNGYTLTPAVQNGKYEEDFGNVILQSAAEAGVPHVVFSSQPSSHALSGGKFNTPVLDVKAWGESWGRACPTFQSFTPIMASWYFQNFFIPSFVAEFGGFPWNQDDEGYLTLRLPPLGGNEEVPWICIDEDFGDLVHGIFLNPARWSKRTVQAVGDILSYGDLCTTFADVTQRKARYIPYYDLDDMPADRPYLQESRQVFAFYQMRDGELFGNGITEKRTASLLKAAAFQAKGQKGRETLITAREWFERHCRANKTSEKIERSGPIVREDP"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC1(C)c2[nH]c3ccccc3c2C[C@@]23CN4CCC[C@]4(C[C@H]12)C(=O)N3", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC1(C)c2[nH]c3ccccc3c2C[C@@]23CN4CCC[C@]4(C[C@H]12)C(=O)N3", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NAP", "N3L", "NAP", "N3L", "NAP"]}, "7gk9__1__1.A_1.B__1.M_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12", "CS(C)=O"], "ccd_codes": ["QV0", "DMS"]}, "7ou8__1__1.A__1.C": {"sequences": {"1.A": "MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGKDAPCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQQVYLRQFVLTIEKK", "1.B": "MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGKDAPCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQQVYLRQFVLTIEKK"}, "smiles": ["CC(=O)N[C@H]1CN2/C(=N/Cc3ccccc3)SC[C@@H]2[C@@H](O)[C@@H]1O"], "ccd_codes": ["1XI"]}, "8j7j__1__1.A_1.B__1.C": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1"], "ccd_codes": ["R4O"]}, "8d6m__1__1.A__1.C": {"sequences": {"1.A": "MALTFHTALYFTIVGLSFAASDARHVQWCTISHLEQKKCNDLVGSCNVPDITLACVYRSSTENCMAAIKDGQADAMFLDSGDVYKASLDHYNLKPIIAEPYSLHRELTKCLKHRQESLGGDKMVKGRYIPQCDEKGNYHPVQCHASTGYCWCVNANGEKIEGTNTTPVQTPPTCPSQVLTKCLKERQEALGGKRIAIGRYIPQCDEQGNYRPMQCHGSTGYCWCVNAIGEKIEGTNTPPGNTQPTCQSHDWDTCHYAVAVVKNSSTFQFGQLKGKRSCHSGLSKTDGWNAPVNVFVEKKLLPWDGLAKGSIERAVSKFFSASCIPGATETNLCKQCIGEEEKKCKSSHDEPYYGDHGAFRCLQEDKGDVAFLKNTALPDEHSGVYELLCPDNTRKPLNKYKECNLGKVPADAVVTRKAGDKTKDINDFLLEAQKKKCKLFGSPHGKDLMFDDSTTHLAPLPSEIDAFFFLGVKWYNAMKALTEDVKLPSKNKVRWCTINKPEMMKCKDWAAVSGGAIACTEASCPEHCVKQILKGEADAVTLDVQYMYMALMCGLLPAVEEYPNKDDFHPCQIPGSTIKDFGTKRAVALVKKSNKDIKWNNLKGKKSCHTHVGDIPGWVIPAGLISNQNDNIDIESFFGESCAPGSDTNSKLCKLCIGDPENPKASTRCSLSDKEAYYGNEGAFRCLVEKGDVAFVPHTVVFANTDGKNPAEWAKDLKSEDFEILCLDGSRAPVTNYRGCNLSGLPPRAIVTREESVSDVVRILINQQSLYGRNGFEKDMFQMFSSAKGQNLLFNDETQCLIEFDRQPKDIMEDYFGVRYYTAVYSASRSAVPSELIPACTFKHCSNSLEVLFQ"}, "smiles": ["NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13"], "ccd_codes": ["9SL"]}, "7om1__1__1.A_1.B__1.E": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK", "1.B": "MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["COc1ccc2c(=O)[nH]c3sccc3c2c1"], "ccd_codes": ["1OI"]}, "7umy__1__1.E__1.O_1.P": {"sequences": {"1.E": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.A": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.C": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE", "1.F": "GDHGMTQGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDEFAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTLDGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGSERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASGIKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDAGFNTVGMSQSMMDDE"}, "smiles": ["Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NUC", "NAD", "NUC", "NAD", "NUC", "NAD"]}, "7vpe__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDKTNNHNNNHSNNQSSENNGYSNGSHSSDLSLENPTDYFVLLIINNLLIHTPESVLYKALTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKDNMDVFLKKYVLKNDKHNTNNNNNNNNNMDYSFTETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKINGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAENDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYFEENDKYINDMQNKVNDPTVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVIITTKEKANEYIANVDGEFKKVLIE"}, "smiles": ["C1=N[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1cccc(CN2C=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1"], "ccd_codes": ["7TU"]}, "8u0n__1__1.B__1.E_1.F": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPAGSHMIIIKLGGSVISDKEKEYSFHRHIVEQIAEEIAQFYPDESFILVHGGGSFGHPNAREYKITEGLVGDVDRKRIGFSKTHQAMLKLNDLIIQTFLEKGLPAYSVSSSSIFLLENKEVVYGELEILRKLLELKFIPVLFGDTAIALDKGIDILSGDQIVSYLAKMLKPSKVIFLMDVDGIYDRNPKERDAKLIEELNVEEIRHLLESSESAGIDVTGGIGNKLREALKIAKHSEVYFINGKVKENLGKAIRGEKVGTRLRKLEHPKIS", "1.A": "MGSSHHHHHHSSGLVPAGSHMIIIKLGGSVISDKEKEYSFHRHIVEQIAEEIAQFYPDESFILVHGGGSFGHPNAREYKITEGLVGDVDRKRIGFSKTHQAMLKLNDLIIQTFLEKGLPAYSVSSSSIFLLENKEVVYGELEILRKLLELKFIPVLFGDTAIALDKGIDILSGDQIVSYLAKMLKPSKVIFLMDVDGIYDRNPKERDAKLIEELNVEEIRHLLESSESAGIDVTGGIGNKLREALKIAKHSEVYFINGKVKENLGKAIRGEKVGTRLRKLEHPKIS"}, "smiles": ["O=P(O)(O)OCC=C1CCCC1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["U69", "ADP", "ADP"]}, "5sgg__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cnc(CSc2nc3cc4c(cc3[nH]2)CCO4)c(C)c1Cl"], "ccd_codes": ["IX2"]}, "8r3q__1__1.A_1.B__1.J_1.M": {"sequences": {"1.A": "MNIMDNEIDTKCINEIRMLSAELPLEAKSGHQGAPIGCAPIAHILWSYVMNYYNEDTKWINRDRFILSNGHASALLYTMLYLTEQGLSMEDLKSFRQFGSLTPGHPENHITKGVEVTTGPLGQGASNAVGMAIAAHNLADKYNTEEHKIFDNYVYAICGDGCMQEGVFCEAASLAGHLGLGRLILLYDDNKITIDGNTDLSFTENIEKKFEALNWEVRRVEDGNKDYKKILHEIEQGKKNLQQPTLIIVRTACGFGTKVEGTCKSHGLALNDEDLKNAKSFFGLDPQKKFHISDEVKEFYKNVIQKKKENYIKWKNMFDDFSLKYPQVSQEIIRRFQNDLPNNWKDALPKYTPKDAPGATRNLSGIVLNSINKIFPELIGGSADLSESNCTSLKEENDIKKNSYGNKYIRFGVREHGMVAITNGLYAYGGFKPYCGTFLNFYTYAFGALRLAALSNHHILCIATHDSVELGEDGPTHQPIEVLSLLRSTPNLNIIRPADGNEVSGAYLSHFSNPHTPTVIALCRNKVPHLNNTQPEQVLKGAYILEDFDTSNNPKVILTGSGSELHLCFEAKEILKNQHQLNVRIVSFPSWTLFKKQPEDYQYSVMMHNHPNLPRFYIEPASTHGFDTYFNVYIGINQFGYSAPKNKIWEHLGFTPENIVQKVLAFMKNKLKENLYFQGLEHHHHHH", "1.B": "MNIMDNEIDTKCINEIRMLSAELPLEAKSGHQGAPIGCAPIAHILWSYVMNYYNEDTKWINRDRFILSNGHASALLYTMLYLTEQGLSMEDLKSFRQFGSLTPGHPENHITKGVEVTTGPLGQGASNAVGMAIAAHNLADKYNTEEHKIFDNYVYAICGDGCMQEGVFCEAASLAGHLGLGRLILLYDDNKITIDGNTDLSFTENIEKKFEALNWEVRRVEDGNKDYKKILHEIEQGKKNLQQPTLIIVRTACGFGTKVEGTCKSHGLALNDEDLKNAKSFFGLDPQKKFHISDEVKEFYKNVIQKKKENYIKWKNMFDDFSLKYPQVSQEIIRRFQNDLPNNWKDALPKYTPKDAPGATRNLSGIVLNSINKIFPELIGGSADLSESNCTSLKEENDIKKNSYGNKYIRFGVREHGMVAITNGLYAYGGFKPYCGTFLNFYTYAFGALRLAALSNHHILCIATHDSVELGEDGPTHQPIEVLSLLRSTPNLNIIRPADGNEVSGAYLSHFSNPHTPTVIALCRNKVPHLNNTQPEQVLKGAYILEDFDTSNNPKVILTGSGSELHLCFEAKEILKNQHQLNVRIVSFPSWTLFKKQPEDYQYSVMMHNHPNLPRFYIEPASTHGFDTYFNVYIGINQFGYSAPKNKIWEHLGFTPENIVQKVLAFMKNKLKENLYFQGLEHHHHHH"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]"], "ccd_codes": ["TPP", "MG"]}, "8h4j__1__1.A_1.D__1.I_1.O": {"sequences": {"1.A": "MHHHHHHSSGANVLVLKSSINGETSLTNQLINEFLAARQAAGHGDRLTEHDLSAMALPTLDRPLFAALRGAVDPQPAIREAVALSDQLIAELKASDLLVIGAPMYNLNVPTDLKKWFDLVARARETFRYTESWPQGLVEGVRAVVVSSRGGIHQGETTDAVTPYLRAVLGLMGIQEVEFIYAEGLDNRPHGRDAGIASARAQIARLAVQA", "1.D": "MHHHHHHSSGANVLVLKSSINGETSLTNQLINEFLAARQAAGHGDRLTEHDLSAMALPTLDRPLFAALRGAVDPQPAIREAVALSDQLIAELKASDLLVIGAPMYNLNVPTDLKKWFDLVARARETFRYTESWPQGLVEGVRAVVVSSRGGIHQGETTDAVTPYLRAVLGLMGIQEVEFIYAEGLDNRPHGRDAGIASARAQIARLAVQA"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CSc1cccc(Nc2c3cccc-3[nH]c3ccccc23)c1"], "ccd_codes": ["FMN", "1IE"]}, "8grw__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MDNFDNYEQVASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVIGGVPLKDSFKEADNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALMGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGEVNIIFGTAVNEHLDDEMIVTVIATGFDGSHHHHHH", "1.B": "MDNFDNYEQVASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVIGGVPLKDSFKEADNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALMGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGEVNIIFGTAVNEHLDDEMIVTVIATGFDGSHHHHHH"}, "smiles": ["[NH3+]C(CO)(CO)CO", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["TRS", "GDP"]}, "7fu2__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cc1cc(Cl)c(-c2cc(C(=O)O)c3[nH]cnc3c2)cc1F"], "ccd_codes": ["YM9"]}, "7x3l__1__1.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC[C@@H](C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1"], "ccd_codes": ["NAP", "8FO"]}, "7rnm__1__1.B__1.F": {"sequences": {"1.B": "SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS", "1.A": "SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS", "1.C": "HKILHRLLQD", "1.D": "HKILHRLLQD"}, "smiles": ["Oc1ccc2c(c1)CN(c1nc(Cl)nc3scc(-c4ccccc4)c13)C2"], "ccd_codes": ["61Z"]}, "8jmo__1__1.A__1.D": {"sequences": {"1.A": "GMSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ"}, "smiles": ["O=C(O)c1ccc(C(=O)OCCCCO)cc1"], "ccd_codes": ["E7J"]}, "8jdp__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC(C)[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "VAD"]}, "7ojw__1__1.A_1.C__1.F": {"sequences": {"1.A": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc1ccc(-n2cncn2)cc1", "CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc1ccc(-n2cncn2)cc1"], "ccd_codes": ["VFW", "VFW"]}, "8csg__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Nc1nc2cc[nH]c2cc1Br", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["PWL", "MTA"]}, "8jye__1__1.A_1.B_1.D__1.P": {"sequences": {"1.A": "GAGAGAEELRWRRTFLHAVDVVLDPDTAHPDLFLSEDRRSVRRCPFRHLGESVPDNPERFDSQPCVLGRESFASGKHYWEVEVENVIEWTVGVCRDSVERKGEVLLIPQNGFWTLEMHKGQYRAVSSPDRILPLKESLCRVGVFLDYEAGDVSFYNMRDRSHIYTCPRSAFSVPVRPFFRLGCEDSPIFICPALTGANGVTVPEEGLTLHRVGTHQSL", "1.B": "GAGAGAEELRWRRTFLHAVDVVLDPDTAHPDLFLSEDRRSVRRCPFRHLGESVPDNPERFDSQPCVLGRESFASGKHYWEVEVENVIEWTVGVCRDSVERKGEVLLIPQNGFWTLEMHKGQYRAVSSPDRILPLKESLCRVGVFLDYEAGDVSFYNMRDRSHIYTCPRSAFSVPVRPFFRLGCEDSPIFICPALTGANGVTVPEEGLTLHRVGTHQSL", "1.D": "MGAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALEHHHHHH", "1.C": "MGAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALEHHHHHH"}, "smiles": ["C/C(=C\\CO[P@@](=O)(O)OP(=O)(O)O)CO", "C/C(=C\\CO[P@@](=O)(O)OP(=O)(O)O)CO"], "ccd_codes": ["H6P", "H6P"]}, "8se5__1__1.A_1.B__1.H": {"sequences": {"1.A": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV", "1.B": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV"}, "smiles": ["O=C(N[C@H](C(=O)N1C[C@@H]2C(CO)[C@@H]2C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1"], "ccd_codes": ["ZW7"]}, "7olj__1__1.A_1.B__1.E": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK", "1.B": "MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1"], "ccd_codes": ["VJN"]}, "8jg8__1__1.A__1.B": {"sequences": {"1.A": "QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK"}, "smiles": ["O=[S+](=O)Oc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1"], "ccd_codes": ["C74"]}, "7tt8__1__1.A__1.C": {"sequences": {"1.A": "SNAASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAKRA"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CCCC[NH3+]", "C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1"], "ccd_codes": ["ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS", "IUW"]}, "7gk2__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QSX"]}, "8cp9__1__1.A__1.C_1.D": {"sequences": {"1.A": "GAGAGMPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPA", "1.B": "GAGAGMPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPA"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "7y98__1__1.A__1.C_1.D": {"sequences": {"1.A": "GMNSAKQQNPIQKALLNGKNRQDPYDPFPWYEKMRKESPVYYDEDSKVWSVFLYDDVKRVISDKDFFSNQFPQLESGNTFAKTMVSMDPPKHTRIRSIVSKAFTPRIMKEWEPRIRVLTDELLGKARGRDEIDLVQDFSYPLPVMVISELLGVPSEHKEKFKEWSDLLVSLPKSAYEEDVMEWRTIRNKGEEDLSAFFENVIEEKRRNLGDDIISLLIQAEEDGDRLSPDELVPFCNLLLLAGNETTTNLISNMVYSILEKPGTFDELANQPDLIPQAVEEAVRFRAPAPMIVRFVQQDTAIRGVNLKKGEGVIAFLASANRDEAAFERAHEFDIHRHPNRHIGFGHGIHFCLGAPLARLETKIALEALLKQYSAMETISTEPMANSSMYGLKHFRLHVKEALLSS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O"], "ccd_codes": ["HEM", "TES"]}, "8skn__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEALIPVINKLQDVFNTVGADIIQLPQIVVVGTQSSGKSSVLESLVGRDLLPRGTGIVTRRPLILQLVHVSQEDKRKTTGEENGVEAEEWGKFLHTKNKLYTDFDEIRQEIENETERISGNNKGVSPEPIHLKIFSPNVVNLTLVDLPGMTKVPVGDQPKDIELQIRELILRFISNPNSIILAVTAANTDMATSEALKISREVDPDGRRTLAVITKLDLMDAGTDAMDVLMGRVIPVKLGIIGVVNRSQLDINNKKSVTDSIRDEYAFLQKKYPSLANRNGTKYLARTLNRLLMHHIRDCLPELKTRINVLAAQYQSLLNSYGEPVDDKHGTDSRRKEAADMLKALQGASQIIAEIRETHLW"}, "smiles": ["Cc1ccc(-c2cc(N3CCC3)c3cc(NC(=O)C(C)C)ccc3n2)cc1"], "ccd_codes": ["6I9"]}, "7vx0__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH", "1.B": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH"}, "smiles": ["OCCO", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Fe+3]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Fe+3]"], "ccd_codes": ["EDO", "ATP", "FE", "ATP", "FE"]}, "7uq1__1__1.A__1.B_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMISKINGKLFADMIIQGAQNLSNNADLVDSLNVYPVPDGDTGTNMNLTMTSGREEVENNLSKNIGELGKTFSKGLLMGARGNSGVILSQLFRGFCKNIESESEINSKLLAESFQAGVETAYKAVMKPVEGTILTVAKDAAQAAIEKANNTEDCIELMEYIIVKANESLENTPNLLAVLKEVGVVDSGGKGLLCVYEGFLKALKGEKVE"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AMP", "MG"]}, "7r3a__1__1.A_1.E__1.V_1.W": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSNVKDMSLAPSGHLKMEWAKRHMPVLCRIAEEFKNDKPFEGLTIGMALHLEAKTAILAETLLEGGAKIVITGCNPLSTQDDVAAACVEKGMEVYAWRGETNEEYYENLNKVLDSNPDIIIDDGADLIFLIHTERTELIGKIMGGCEETTTGIIRLKSMAEEGALKFPVVNVNDAYTKHLFDNRYGTGQSAMDGIIRTTNLLIAGKNVVVGGYGWCGRGVASRAAGHGANVIITEVNPIRALEAKMDGFTVLKMEEAAKIGDIFVTTTGCKDILRMEHFLLMKDGAVLSNAGHFDNEINKNDLKELSKSVKEARFNIEEYDLGNKKIYLLGEGRLVNLACADGHPCEVMDMSFANQALSAKFIKENKGKLENEVYEIPYEQDFKIALLKLHSMGADIDELSPEQRKYLSDWKEGT", "1.E": "MGSSHHHHHHSSGLVPRGSHMSNVKDMSLAPSGHLKMEWAKRHMPVLCRIAEEFKNDKPFEGLTIGMALHLEAKTAILAETLLEGGAKIVITGCNPLSTQDDVAAACVEKGMEVYAWRGETNEEYYENLNKVLDSNPDIIIDDGADLIFLIHTERTELIGKIMGGCEETTTGIIRLKSMAEEGALKFPVVNVNDAYTKHLFDNRYGTGQSAMDGIIRTTNLLIAGKNVVVGGYGWCGRGVASRAAGHGANVIITEVNPIRALEAKMDGFTVLKMEEAAKIGDIFVTTTGCKDILRMEHFLLMKDGAVLSNAGHFDNEINKNDLKELSKSVKEARFNIEEYDLGNKKIYLLGEGRLVNLACADGHPCEVMDMSFANQALSAKFIKENKGKLENEVYEIPYEQDFKIALLKLHSMGADIDELSPEQRKYLSDWKEGT"}, "smiles": ["O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NOS", "NAD"]}, "7zif__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3[nH]1)n2Cc1ccccc1"], "ccd_codes": ["FE", "IWA"]}, "8gne__1__1.A__1.E": {"sequences": {"1.A": "DYDDDDKGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKQHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["CLR"]}, "7p4o__1__1.A__1.C_1.F": {"sequences": {"1.A": "AEWDEGPPTVLSDSPWTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEEFNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEI"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC[C@@H](C)CC21"], "ccd_codes": ["5JK", "5K9"]}, "8ea6__1__1.A_1.B__1.C": {"sequences": {"1.A": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV", "1.B": "MGPLTESYCGPCPKNWICYKNNCYQFFDEEKNWYESQASCMSQNASLLKVYSKEDQDLLKLVKSYHWMGLVHIPTNGSWQWEDGSSLSPNLLTIIEMQKGDCALYASSFKGYIENCSTPNTYICMQRTV"}, "smiles": ["CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1"], "ccd_codes": ["VMB"]}, "7tab__1__1.A__1.B": {"sequences": {"1.A": "GSAEKLSPNPPNLTKKMKKIVDAVIKYKDSSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLNDLEKDVMLLCQNAQTFNLEGSLIYEDSIVLQSVFTSVRQKIEKEDDSEGEES"}, "smiles": ["Nc1nnc(-c2ccccc2O)cc1-c1ccccc1"], "ccd_codes": ["GGU"]}, "7gk7__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H]1Cn1ccnc1"], "ccd_codes": ["QU9"]}, "8hjg__1__1.A__1.E_1.F": {"sequences": {"1.A": "MDAAQQGDTTTILMLPWLGYGHLSAFLELAKSLSRRNFHIYFCSTSVNLDAIKPKLPSSFSDSIQFVELHLPSSPEFPPHLHTTNGLPPTLMPALHQAFSMAAQHFESILQTLAPHLLIYDSLQPWAPRVASSLKIPAINFNTTGVFGISQGLHPIHYPHSKFPFSEFVLHNHWKAMYSTADGASTERTRKRGEAFLYCLHASCSVILINSFRELEGKYMDYLSVLLNKKVVPVGPLVYEPNQDGEDEGYSSIKNWLDKKEPSSTVFVSFGSEYFPSKEEMEEIAHGLEASEVNFIWVVRFPQGDNTSGIEDALPKGFLERAGERGMVVKGWAPQAKILKHWSTGGFVSHCGWNSVMESMMFGVPIIGVPMHVDQPFNAGLVEEAGVGVEAKRDPDGKIQRDEVAKLIKEVVVEKTREDVRKKAREMSEILRSKGEEKFDEMVAEISLLLKIEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH3+]C(CO)(CO)CO"], "ccd_codes": ["UDP", "TRS"]}, "7f7d__1__2.A__2.B": {"sequences": {"2.A": "MASWSHPQFEKGSSHHHHHHSSGSGGGGGENLYFQGSETPPAGMQYLYGSGEASALSLQAYQALLAHVAAKVKVRPADSVILAEGAGLDDPRFVPCGAKPLAAVFDVDETVMLNIGYEYHAARTGRGFDTAAWDAWERTGEAAVAPVPGADRMVRALRQMGVTVVFNTNRAAGNAEPTVRAIKAAGLGDAVHGQTLFLSGDDAMGSRKDGRRATIAARYCVIAMGGDQLGDFSDLFNGGPSVTARRAATMQPAIAQMWGNGWFVLPNPVYGSGLKGGFDEVFPLDKRWAAPADGEK", "1.A": "MASWSHPQFEKGSSHHHHHHSSGSGGGGGENLYFQGSETPPAGMQYLYGSGEASALSLQAYQALLAHVAAKVKVRPADSVILAEGAGLDDPRFVPCGAKPLAAVFDVDETVMLNIGYEYHAARTGRGFDTAAWDAWERTGEAAVAPVPGADRMVRALRQMGVTVVFNTNRAAGNAEPTVRAIKAAGLGDAVHGQTLFLSGDDAMGSRKDGRRATIAARYCVIAMGGDQLGDFSDLFNGGPSVTARRAATMQPAIAQMWGNGWFVLPNPVYGSGLKGGFDEVFPLDKRWAAPADGEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["ADN", "ADN"]}, "8gu1__1__1.A_1.B__1.D": {"sequences": {"1.A": "MFRTEDQSALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS", "1.B": "MFRTEDQSALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS"}, "smiles": ["O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"], "ccd_codes": ["1II"]}, "7l9g__1__1.A__1.B_1.D": {"sequences": {"1.A": "SMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD"}, "smiles": ["OCCO", "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1"], "ccd_codes": ["EDO", "R78"]}, "7vm0__1__1.A__1.C_1.D": {"sequences": {"1.A": "MANVLMIGFPGEGHINPSIGVMKELKSRGENITYYAVKEYKEKITALDIEFREYHDFRGDYFGKNATGDEERDFTEMLCAFLKACKDIATHIYEEVKHESYDYVIYDHHLLAGKVIANMLKLPRFSLCTTFAMNEEFAKEMMGAYMKGSLEDSPHYESYQQLAETLNADFQAEIKKPFDVFLADGDLTIVFTSRGFQPLAEQFGERYVFVGPSITERAGNNDFPFDQIDNENVLFISMGTIFNNQKQFFNQCLEVCKDFDGKVVLSIGKHIKTSELNDIPENFIVRPYVPQLEILKRASLFVTHGGMNSTSEGLYFETPLVVIPMGGDQFVVADQVEKVGAGKVIKKEELSESLLKETIQEVMNNRSYAEKAKEIGQSLKAAGGSKKAADSILEAVKQKTQSANAALEHHHHHH", "1.B": "MANVLMIGFPGEGHINPSIGVMKELKSRGENITYYAVKEYKEKITALDIEFREYHDFRGDYFGKNATGDEERDFTEMLCAFLKACKDIATHIYEEVKHESYDYVIYDHHLLAGKVIANMLKLPRFSLCTTFAMNEEFAKEMMGAYMKGSLEDSPHYESYQQLAETLNADFQAEIKKPFDVFLADGDLTIVFTSRGFQPLAEQFGERYVFVGPSITERAGNNDFPFDQIDNENVLFISMGTIFNNQKQFFNQCLEVCKDFDGKVVLSIGKHIKTSELNDIPENFIVRPYVPQLEILKRASLFVTHGGMNSTSEGLYFETPLVVIPMGGDQFVVADQVEKVGAGKVIKKEELSESLLKETIQEVMNNRSYAEKAKEIGQSLKAAGGSKKAADSILEAVKQKTQSANAALEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO"], "ccd_codes": ["UDP", "CRY"]}, "7x81__1__1.A_1.B__1.D": {"sequences": {"1.A": "MSTVTTINLEDIKEIMHTTIRLGGKPESGEAAELPIFLGSSVEFEAELYDADGTQIGTAKGTSVIFAEADGTVMQIVSAFDDYTDGGRVTWSGAYTMFPTDEPKSVPAQGVSGRYRGLSGTRTFQLLERPDPGTSLVRSSLVLNG", "1.B": "MSTVTTINLEDIKEIMHTTIRLGGKPESGEAAELPIFLGSSVEFEAELYDADGTQIGTAKGTSVIFAEADGTVMQIVSAFDDYTDGGRVTWSGAYTMFPTDEPKSVPAQGVSGRYRGLSGTRTFQLLERPDPGTSLVRSSLVLNG"}, "smiles": ["CC[C@@H]1C/C(C)=C/[C@@]2(C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@@]2(C)[C@@H]3CCC[C@H](O)[C@H]3C=C[C@H]2C[C@H]1O"], "ccd_codes": ["9LC"]}, "8k4c__1__1.B__1.G": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS", "1.A": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS"}, "smiles": ["CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC"], "ccd_codes": ["VIC"]}, "8iui__1__1.A__1.C": {"sequences": {"1.A": "LPEQVDWRKHGAVTDIKDQGKCGSCWSFSTTGALEGQHFRQSGYLVSLSEQNLIDCSEQYGNNGCNGGLMDNAFKYIKDNGGIDTEQTYPYEGVDDKCRYNPKNTGAEDVGFVDIPEGDEQKLMEAVATVGPVSVAIDASHTSFQLYSSGVYNEEECSSTDLDHGVLVVGYGTDEQGVDYWLVKNSWGRSWGELGYIKMIRNKNNRCGIASSASYPLV"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(N)=[NH2+]"], "ccd_codes": ["E64"]}, "7gmk__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"], "ccd_codes": ["DMS", "RKR"]}, "7f8t__1__1.A__1.L_1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAKEANVPVVVVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRGDPGEKISRFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHNVVPCWEASQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPELSAGAGMVETLSDVLETGVKALLPERALLKNKDPLFEPWHFEPGEKAAKKVMESFIADRLDSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLEVEKAESNPGSKKAFLDEILIWKEISDNFCYYNPGYDGFESFPSWAKESLNAHRNDVRSHIYTLEEFEAGKTHDPLWNASQMELLSTGKMHGYTRMYWAKKILEWSESPEKALEIAICLNDRYELDGRDPNGYAGIAWSIGGVHDRAWGEREVTGKIRYMSYEGCKRKFDVKLYIEKYSAL"}, "smiles": ["OCC(O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["CRY", "FAD"]}, "7m9t__1__1.A_1.B__1.D": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)CC[C@@H]2O"], "ccd_codes": ["YUD"]}, "7gfz__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1", "COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1"], "ccd_codes": ["ONU", "ONU"]}, "8du9__1__1.B__1.D": {"sequences": {"1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["O=C(c1ccccc1)N1[C@H](c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CC12CC2"], "ccd_codes": ["TT5"]}, "7qea__1__1.A__1.C": {"sequences": {"1.A": "SATTPPGDLEQPELEARVKEIIEVDGYQFRDLNDNGELDPYEDWRLPTPERVADLVGQMSLVEKSGLMLINTLNAACDPQTGEFGVLPAQADNYINTQHMHRFVFRNVVDVRAEGVECTGTGTPVVSPAEAATFTNAVQEMSEATRLGIPSLFKSNARNHIDPDARVGINEAAGAFSAFPKEAGIAAAALGEQARRTGEATTGDMSVVADFADVMGEEWASIGLRGMYGYMADLSTEPRWYRTHETFTEDAYLAAEIMETLVQTLQGEELTDNGLALSPQTRVALTLKHFPGGGPQELGLDPHYAFGKAQVYPAGRFEEHFLPFQAAIDAGVSSIMPYYGVPVDVPVVGGEPGETYPHTGFAFSDSIVNGLLRDQLGFTGYVNSATGIINDRAWGLEGNTVPERVAAAINGGTDTLSGFSDVSVITDLYEADLISEERIDLAAERLLEPLFDMGLFENPYVDPDVATATVGADDHRAVGLDLQRKSLVLLQNEETDEGPVLPLKEGGDVYILGDFTEETVESYGYEVTNGNVAEGEERPSAAGSDYVLISMTAKTNAGDYVSDDPSLGLNPDHGTNPSVIIGDDGEPLPGLDGQSLWGAADVCVHKEGHEENPSCTDNRLRFGGAYPWESSILDFTGMEAAESWEVVPSLETIQEVMAEVEDPSKVILHVYFRQPYVLDEESGLRDAGAILAGFGMTDTALMDVLTGAYAPQGKLPFALAGTREAIIEQDSDRPGYDETEDGALYPFGYGLTYEDDTEE"}, "smiles": ["O=C1O[C@@]2(c3ccc(O)cc3Oc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21"], "ccd_codes": ["B9I"]}, "5sav__1__1.A__1.B": {"sequences": {"1.A": "PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH"}, "smiles": ["Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1"], "ccd_codes": ["1IJ"]}, "8vf0__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLQETVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["COc1ccc(C(=O)O)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["ANN", "HEM"]}, "8eym__1__1.A_1.B__1.C_1.E": {"sequences": {"1.A": "MTTNTIMEQEARTAPQKIAEQLLANDAITESLGSVLREFKPKFVMIVGRGSSDHAGVFAKYLFEIEASIPTFAAAPSVASVYGKTLKLAGGLVIVISQSGRSPDILAQARMAKNAGAFCVALVNDETAPIKDIVDVVIPLRAGEEKAVAATKSYLATLSALLQVAAKWTQNESLVEAVNSLPQALQAAVDAEPQLRAGSLTDVKNLVVLGRGFGYAVSKEIALKLKEVCAIHAEAFSSAEFLHGPVTLVEKKLSILDVCIRDESYGSHVEQIANVKQRGANLIHLHQTSADIHPRIAPLALLQRFYIDVAAVAIALGINPDKPAGLKKVTQTL", "1.B": "MTTNTIMEQEARTAPQKIAEQLLANDAITESLGSVLREFKPKFVMIVGRGSSDHAGVFAKYLFEIEASIPTFAAAPSVASVYGKTLKLAGGLVIVISQSGRSPDILAQARMAKNAGAFCVALVNDETAPIKDIVDVVIPLRAGEEKAVAATKSYLATLSALLQVAAKWTQNESLVEAVNSLPQALQAAVDAEPQLRAGSLTDVKNLVVLGRGFGYAVSKEIALKLKEVCAIHAEAFSSAEFLHGPVTLVEKKLSILDVCIRDESYGSHVEQIANVKQRGANLIHLHQTSADIHPRIAPLALLQRFYIDVAAVAIALGINPDKPAGLKKVTQTL"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O"], "ccd_codes": ["0AT", "0AT"]}, "8x1a__1__1.A__1.B": {"sequences": {"1.A": "SHMEGRLVVYCSATNAMCEAGTKAFAEKYNVNTSFVRNGSGSTLAKIDAEKNNPRADVWYGGTLDPQSQAGEMDLLQAYQSPELANIMEGFRDPAKRKGNYSSAVYMGILGFGVNTERLAQKGIPIPRCWADLTKPEYKGEIQISDPQSSGTAYTALATFIQLWDEPTAFEYFKKLDKNVSQYTKSGVTPSRNSARGEVAIGIGFLHDYSLEQAKGAPLELISPCEGTGYELGGVSIIKGARNLDNAKLFVDWVLSKEGQEVAWKQGDSYQILTNTQAEQSPNALDPKTLKLINYDMETYGSSDERKRLITKWVNEIKMGN"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["G6P"]}, "7aiu__1__1.A__1.H": {"sequences": {"1.A": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF", "1.B": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF"}, "smiles": ["COc1cc(CNC(=O)CCCCCCCNc2c3c(nc4cc(Cl)ccc24)C[C@H]2CC(C)C[C@@H]3C2)ccc1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["8UQ", "HSR"]}, "8bk0__1__1.A__1.H": {"sequences": {"1.A": "GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG"}, "smiles": ["O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12"], "ccd_codes": ["QJI"]}, "7skk__1__1.A__1.E_1.F": {"sequences": {"1.A": "GPGDPPATVYRYDSRPPEDVFQNGFTAWGNNDNVLEHLTGRSSQVGSSNSAFVSTSSSRRYTEVYLEHRMQEAVEAERAGRGTGHFIGYIYEVRADNNFYGAASSYFEYVDTYGDNAGRILAGALATYQSEYLAHRRIPPENIRRVTRVYHNGITGETTTTEYSNARYVSQQTRANPNPYTSRR"}, "smiles": ["NC(=O)c1cccnc1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["NCA", "AR6"]}, "7exp__1__1.B__1.H_1.I": {"sequences": {"1.B": "STQQHTEPAEEETLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNGSDALEKLRHRMITAGGDTAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLVSNLGTIARSGSKAFLDALQNQAEASSSIIGQFGVGFYSAFMVADKVEVYSQSAEADAPGYKWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDRVKEVVTKYSNFVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVAQAYDKPRYTLHYRADAPLNIRSIFYVPEMKPSMFDVSREMGSSVALYSRKILIQTKATDILPKWLRFLRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFLLDQSKKDPEKYARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALPAGQQTSLMEYSSRMKAGTRNIYYLCAPNRHLAEHSPYFEAMKQKDMEVLFCFEQFDELTLLHLREFDRKKLISAETDIVVDHYKEEKFQDSKPASERLSSEQAEDLLAWMRNALVQRVTNIKVTPRLDTHPAMITVLEMGAARHFLRTQQLARSSEERAQILQPTLEINTGHDLIKKLHALKDSNPELAQLLLEQIYDNAMIAAGLNEDPRPMISRLNQLLTRALEKH", "1.A": "STQQHTEPAEEETLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNGSDALEKLRHRMITAGGDTAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLVSNLGTIARSGSKAFLDALQNQAEASSSIIGQFGVGFYSAFMVADKVEVYSQSAEADAPGYKWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDRVKEVVTKYSNFVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVAQAYDKPRYTLHYRADAPLNIRSIFYVPEMKPSMFDVSREMGSSVALYSRKILIQTKATDILPKWLRFLRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFLLDQSKKDPEKYARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALPAGQQTSLMEYSSRMKAGTRNIYYLCAPNRHLAEHSPYFEAMKQKDMEVLFCFEQFDELTLLHLREFDRKKLISAETDIVVDHYKEEKFQDSKPASERLSSEQAEDLLAWMRNALVQRVTNIKVTPRLDTHPAMITVLEMGAARHFLRTQQLARSSEERAQILQPTLEINTGHDLIKKLHALKDSNPELAQLLLEQIYDNAMIAAGLNEDPRPMISRLNQLLTRALEKH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG", "ANP", "MG"]}, "7y1h__1__1.B__1.H_1.I_1.K_1.L": {"sequences": {"1.B": "GAGEGQGPKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.A": "GAGEGQGPKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["Cc1c(Cl)ccc2c1ncn2CC(=O)C[C@H]1NCCC[C@@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Cc1c(Cl)ccc2c1ncn2CC(=O)C[C@H]1NCCC[C@@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["F99", "ATP", "MG", "MG", "F99", "ATP", "MG", "MG"]}, "7ts4__1__1.A_1.B__1.J_1.K_1.L": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1"], "ccd_codes": ["HEM", "BH4", "K90"]}, "8bh0__1__1.A_1.D__1.J": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "1.D": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["COc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O"], "ccd_codes": ["QPO"]}, "8pyn__1__1.A__1.B": {"sequences": {"1.A": "MASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKAENLYFQ"}, "smiles": ["CC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2[nH]ccc12"], "ccd_codes": ["ICV"]}, "7pjk__1__1.A__1.E": {"sequences": {"1.A": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD"}, "smiles": ["O=C1CC[C@H](n2nc3ccccc3n2)C(=O)N1"], "ccd_codes": ["7SE"]}, "7ltx__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CN1CCC(c2ccc(-c3ccc4ncn([C@@H](C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3F)cc2)CC1"], "ccd_codes": ["ANP", "MG", "YFA"]}, "5skf__1__1.A__1.I": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["N#Cc1cccc(-n2nccc2-c2nn(-c3cccc4c3OC(F)(F)O4)ccc2=O)c1"], "ccd_codes": ["KF9"]}, "8t1q__1__1.A__1.B_1.F_1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSAIPAEESDQLLIRPLGAGQEVGRSCIILEFKGRKIMLDCGIHPGLEGMDALPYIDLIDPAEIDLLLISHFHLDHCGALPWFLQKTSFKGRTFMTHATKAIYRWLLSDYVKVSNISADDMLYTETDLEESMDKIETINFHEVKEVAGIKFWCYHAGHVLGAAMFMIEIAGVKLLYTGDFSRQEDRHLMAAEIPNIKPDILIIESTYGTHIHEKREEREARFCNTVHDIVNRGGRGLIPVFALGRAQELLLILDEYWQNHPELHDIPIYYASSLAKKCMAVYQTYVNAMNDKIRKQININNPFVFKHISNLKSMDHFDDIGPSVVMASPGMMQSGLSRELFESWCTDKRNGVIIAGYCVEGTLAKHIMSEPEEITTMSGQKLPLKMSVDYISFSAHTDYQQTSEFIRALKPPHVILVHGEQNEMARLKAALIREYEDNDEVHIEVHNPRNTEAVTLNFR"}, "smiles": ["CC(=O)c1ccc(-c2cccc(NC(=O)CCc3cccc4c3[B-](O)(O)OC4)c2)cc1", "[Fe+3]", "[Fe+3]"], "ccd_codes": ["XYX", "FE", "FE"]}, "8u2r__1__1.A__1.C": {"sequences": {"1.A": "MAHHHHHHMSDNPHSLHPLSSDSTSQALHSSTKPPATPHEGEFHSVRDSNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYWKTTWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRVCFYFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMIPFAAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARGTKPIPLKDVADEALKECEEEGMSIACLVAENMNRQSCKMKEGRDTWYGDALARLTPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTFMYSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDYSRWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEPINVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATLPFFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTYFGVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTHPAVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGPLATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVVEDLIAEHQRLCSQN"}, "smiles": ["CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["WTA"]}, "8q9v__1__2.A__2.C_2.D_2.E": {"sequences": {"2.A": "MQAEKTPRNIKAARGTTLRCKGWQQETILRLLENNIENGERPEDLVIYMNAAKAARDWDCFDAIVRTLKTMEADETLVVQSGKPVGLFRTHAFAPRVLLANGNVAGRWAGDANMFELEKRGLTILPGMTAACWQYIGSQGIVQGTYQSFVSAAEQYFGGSLAGRIILTAGAGGMGGAQPLAGKMAGAATLVVDVDPVSLERRLNTGYLDVIATSVDDALARIRTLAAEREGGSVGIVGNAADVFEALHRKELRPDIVTDQCMVDPYRGYVPSGLSPAEAAQLVRTDPEQALALAAATLARHARAMLRFRDDGAVVFEYGNTLRARSVAAGVPEAGELPSFVTLFIRPLFCRGIGPFRWIAASGDPKDIAAIDGIIESTFAEGHMIRQWIPMARKYIQFQGLPARIGWLGHGERSKLALLVNEAVADGRISAPIAFTRDHLDAGSVASPYRETEKMQDGSDAVSDWPLLNAMLACSNGASLVALHSNGDKSASAGQTAIADGTPMAAFKLKSVLDADTGIGVIRYADAGYEVARETRALHGLGIEIGGGE", "1.A": "MQAEKTPRNIKAARGTTLRCKGWQQETILRLLENNIENGERPEDLVIYMNAAKAARDWDCFDAIVRTLKTMEADETLVVQSGKPVGLFRTHAFAPRVLLANGNVAGRWAGDANMFELEKRGLTILPGMTAACWQYIGSQGIVQGTYQSFVSAAEQYFGGSLAGRIILTAGAGGMGGAQPLAGKMAGAATLVVDVDPVSLERRLNTGYLDVIATSVDDALARIRTLAAEREGGSVGIVGNAADVFEALHRKELRPDIVTDQCMVDPYRGYVPSGLSPAEAAQLVRTDPEQALALAAATLARHARAMLRFRDDGAVVFEYGNTLRARSVAAGVPEAGELPSFVTLFIRPLFCRGIGPFRWIAASGDPKDIAAIDGIIESTFAEGHMIRQWIPMARKYIQFQGLPARIGWLGHGERSKLALLVNEAVADGRISAPIAFTRDHLDAGSVASPYRETEKMQDGSDAVSDWPLLNAMLACSNGASLVALHSNGDKSASAGQTAIADGTPMAAFKLKSVLDADTGIGVIRYADAGYEVARETRALHGLGIEIGGGE"}, "smiles": ["O=C(O)CC[C@H]1N=CNC1=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)O", "O=C(O)CC[C@H]1N=CNC1=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)O"], "ccd_codes": ["O66", "NAD", "ACY", "O66", "NAD", "ACY"]}, "8oru__1__1.A_1.B__1.M": {"sequences": {"1.A": "GETKKMICLVDGEHYFPVVKDSIEILDDLEHIDVVAVVFIGGTEKLQIEDPKEYSEKLGKPVFFGPDPKKIPYDVIKKCVKKYNADIVMDLSDEPVVDYTKRFRIASIVLKEGAVYQGADFKFEPLTEYDVLEKPSIKIIGTGKRIGKTAVSAYAARVIHKHKYNPCVVAMGRGGPREPEIVEGNKIEITAEYLLEQADKGVHAASDHWEDALMSRILTVGCRRCGGGMLGDTFITNVKRGAEIANKLDSDFVIMEGSGAAIPPVKTNRQIVTVGANQPMININNFFGPFRIGLADLVIITMCEEPMATTEKIKKVEKFIKEINPSANVIPTVFRPKPVGNVEGKKVLFATTAPKVVVGKLVNYLESKYGCDVVGVTPHLSNRPLLRRDLKKYINKADLMLTELKAAAVDVATRVAIEAGLDVVYCDNIPVVIDESYGNIDDAIIEVVEMAIDDFKNNR", "1.B": "GETKKMICLVDGEHYFPVVKDSIEILDDLEHIDVVAVVFIGGTEKLQIEDPKEYSEKLGKPVFFGPDPKKIPYDVIKKCVKKYNADIVMDLSDEPVVDYTKRFRIASIVLKEGAVYQGADFKFEPLTEYDVLEKPSIKIIGTGKRIGKTAVSAYAARVIHKHKYNPCVVAMGRGGPREPEIVEGNKIEITAEYLLEQADKGVHAASDHWEDALMSRILTVGCRRCGGGMLGDTFITNVKRGAEIANKLDSDFVIMEGSGAAIPPVKTNRQIVTVGANQPMININNFFGPFRIGLADLVIITMCEEPMATTEKIKKVEKFIKEINPSANVIPTVFRPKPVGNVEGKKVLFATTAPKVVVGKLVNYLESKYGCDVVGVTPHLSNRPLLRRDLKKYINKADLMLTELKAAAVDVATRVAIEAGLDVVYCDNIPVVIDESYGNIDDAIIEVVEMAIDDFKNNR"}, "smiles": ["O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O"], "ccd_codes": ["DG2"]}, "7lv3__1__1.A_1.B__1.C_1.D_1.E": {"sequences": {"1.A": "GEPRTKRQAISAEPTAFDIQDLSHVTLPFYPKSPQSKDLIKEAILDNDFMKNLELSQIQEIVDCMYPVEYGKDSCIIKEGDVGSLVYVMEDGKVEVTKEGVKLCTMGPGKVFGELAILYNCTRTATVKTLVNVKLWAIDRQCFQTIMMRTGLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQGARGDTFFIISKGTVNVTREDSPSEDPVFLRTLGKGDWFGEKALQGEDVRTANVIAAEAVTCLVIDRDSFKHLIGGLDDVSNKAYEDAEAKAKYEAEAAFFANLKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDNDEPPPDDNSGWDIDF", "1.B": "GEPRTKRQAISAEPTAFDIQDLSHVTLPFYPKSPQSKDLIKEAILDNDFMKNLELSQIQEIVDCMYPVEYGKDSCIIKEGDVGSLVYVMEDGKVEVTKEGVKLCTMGPGKVFGELAILYNCTRTATVKTLVNVKLWAIDRQCFQTIMMRTGLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQGARGDTFFIISKGTVNVTREDSPSEDPVFLRTLGKGDWFGEKALQGEDVRTANVIAAEAVTCLVIDRDSFKHLIGGLDDVSNKAYEDAEAKAKYEAEAAFFANLKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDNDEPPPDDNSGWDIDF"}, "smiles": ["[Mn+2]", "[Mn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MN", "MN", "ANP"]}, "8jwy__1__1.A__1.B": {"sequences": {"1.A": "DYKDDDDGAPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)n3)c(=O)c2)nc(N)n1"], "ccd_codes": ["VBF"]}, "8fjt__1__1.A_1.B__1.C_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "1.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1"], "ccd_codes": ["PLG", "Y72"]}, "7tbd__1__1.A__1.E": {"sequences": {"1.A": "IDVKNAHAVVEQTEENVFLIPLKHLRDSQFVGTLLVGVPPQEIHPIFDTGSTNLWVVTTDCEEESCKKVKRYNPYKSKTFRRSFIGKNLHIVFGSGSISGSIGKETFVLGDHTVRNQTFGLVESESNDSLNGDNIFDYIDFEGIVGLGFPEMLSAGKVSFFDNLLSQNKNLSPQFSFYISPEDNTSTFLVGGVSKSFYEGSIYMLPVVKEYYWEVELDGIYVGEKKICCEEKSYAIFDTGTSYNTMPSAQMKGFFDVVPSAPCTEENYQEVLKNYPVIKYLFGDLVIELLPEEYMILNEESCIPAYMQIDVPSEKNHAYLLGSIAFMRHYYTVFVRGAGGQPSMVGVAKARAAAEAAQKVAELENFYFQGDYKDDDDKH"}, "smiles": ["[H]/N=C1\\NC(CC)(CC)CC(=O)N1[C@@H]1CCOc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)cc21"], "ccd_codes": ["I0L"]}, "8jdr__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC[C@H](C)[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "UEI"]}, "7ggv__1__1.A_2.A__2.E_2.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21", "CS(C)=O"], "ccd_codes": ["PJX", "DMS"]}, "8deg__1__1.A__1.B": {"sequences": {"1.A": "IFRIIHTVPPSGADPGPKRAEFMGSEDLWEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLRKLKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDWSMGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGTSKELSDKSTKMSFAGTVAWMAPEVIRNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHLPVPSSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETYFKSQAEWREEVKLHFEKIKSEGTGNSHHHHHH"}, "smiles": ["COC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1"], "ccd_codes": ["SIQ"]}, "7zij__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12", "[Fe+3]"], "ccd_codes": ["IVW", "FE"]}, "7ge4__1__1.A_2.A__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1"], "ccd_codes": ["DMS", "N6X"]}, "8fgg__1__1.A_1.B__1.I_1.J_1.K": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1"], "ccd_codes": ["HEM", "BH4", "XVU"]}, "7yzu__1__1.A__1.B": {"sequences": {"1.A": "MDAELKIFVSSQHQPDIWRKALDQYEAKTPGVKVVIETGGNTSEMQAQYLNTVMSAKDSSLDVLMLDVIRPAQFATAGWTSDFSGKDLSAYLPTYAEANTVNGKIVALPAFADSMFLYYRKDLLDKYGIKPPTTWDELKEASKKVMEGEKNPELQGLSFQGKAIEGAVCTFLLPYWSEGKSLVENGKLNFDNKAAVDSLKLWKSFVDDGISKKNISEVATDDTRKEFQAGKVLFAVNWSYAWTHFQGKESQVNDKVGVARLPAVKGGEQTTCLGGWEFGVSAYSKQQDEAKKLVEYLSSQDVSKFMAINAALLPTYAALYKDADVTKTIPWFADALPVVETAKARPVTPRYNEVSETIRTTVNGVLAGVMTPEDGAKQMESRLRRVLRLEHHHHHH"}, "smiles": ["CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["DO7"]}, "8d1c__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDETVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(O)c1ccc(OC(F)(F)F)cc1"], "ccd_codes": ["HEM", "M4F"]}, "7mnw__1__1.A__1.I_1.J": {"sequences": {"1.A": "SMAAQGEPQVQFKLVLVGDGGTGKTTFVKRHLTGEFEKKYVATLGVEVHPLVFHTNRGPIKFNVWDTAGQEKFGGLRDGYYIQAQCAIIMFDVTSRVTYKNVPNWHRDLVRVCENIPIVLCGNKVDIKDRKVKAKSIVFHRKKNLQYYDISAKSNYNFEKPFLWLARKLIGDPNLEFVAMPALAPPEVVMDPALAAQYEHDLEVAQTTALPDEDDDL", "1.B": "GPGSHFEPVVPLPDKIEVKTGEEDEEEFFCNRAKLFRFDVESKEWKERGIGNVKILRHKTSGKIRLLMRREQVLKICANHYISPDMKLTPNAGSDRSFVWHALDYADELPKPEQLAIRFKTPEEAALFKCKFEEAQSILK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GNP", "MG"]}, "7gcf__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O"], "ccd_codes": ["LKX"]}, "8cve__1__1.A__1.B_1.K_1.L": {"sequences": {"1.A": "MATLVSNWSTNNVSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQLSDEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKPYKINAGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA"}, "smiles": ["[Fe+2]", "CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2", "O=C(O)CCC(=O)C(=O)O"], "ccd_codes": ["FE2", "HYO", "AKG"]}, "7r1i__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "NGPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CCC1CCNCC1", "CCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CCC1CCNCC1"], "ccd_codes": ["HEM", "HIH", "HIH"]}, "8c9s__1__1.B__1.F_1.G": {"sequences": {"1.B": "MSESQQLWDDVDDYFTTLLAPEDEALTAALRDSDAAGLPHINVAPNQGKLLQLLAEIQGARRILEIGTLGGYSTIWLGRALPRDGRLISFEYDAKHAEVARRNLARAGLDGISEVRVGPALESLPKLADERPEPFDLVFIDADKVNNPHYVEWALKLTRPGSLIVVDNVVRGGGVTDAGSTDPSVRGTRSALELIAEHPKLSGTAVQTVGSKGYDGFALARVLPLEHHHHHH", "1.A": "MSESQQLWDDVDDYFTTLLAPEDEALTAALRDSDAAGLPHINVAPNQGKLLQLLAEIQGARRILEIGTLGGYSTIWLGRALPRDGRLISFEYDAKHAEVARRNLARAGLDGISEVRVGPALESLPKLADERPEPFDLVFIDADKVNNPHYVEWALKLTRPGSLIVVDNVVRGGGVTDAGSTDPSVRGTRSALELIAEHPKLSGTAVQTVGSKGYDGFALARVLPLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["SAH", "MG", "MG", "SAH"]}, "7xhy__1__1.A__1.B_1.G": {"sequences": {"1.A": "GSHMEELQNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLERLLESLPDV"}, "smiles": ["Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl", "CS(C)=O"], "ccd_codes": ["E0X", "DMS"]}, "7oa1__1__1.A__1.D_1.H": {"sequences": {"1.A": "DAAQPARRANGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARGGPEQKLISEEDLNSAVDHHHHHH", "1.B": "DAAQPARRANGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARGGPEQKLISEEDLNSAVDHHHHHH"}, "smiles": ["[Zn+2]", "NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2)cc1", "[Zn+2]", "NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["ZN2", "TKQ", "ZN2", "TKQ", "HSR-HSR"]}, "8hd3__1__1.A__1.C": {"sequences": {"1.A": "MGHHHHHHGSTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVGSGSGSGSGDHQLLRYLLDKD"}, "smiles": ["Nc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1"], "ccd_codes": ["XAW"]}, "8ai1__1__1.B__1.M_1.O": {"sequences": {"1.B": "MASWSHPQFEKSGGGGGENLYFQGHMYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLEDEDSLHCPGYDIVYHHDGEIYPCCSPAIFETKITLREEYNQSFERTVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAEKINYFYPYMEKYYNENFKV", "1.A": "MASWSHPQFEKSGGGGGENLYFQGHMYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLEDEDSLHCPGYDIVYHHDGEIYPCCSPAIFETKITLREEYNQSFERTVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAEKINYFYPYMEKYYNENFKV"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "OCCOCCO", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["SF4", "SAH", "PEG", "SF4", "SAH"]}, "8qkb__1__1.D__1.CA_1.HA": {"sequences": {"1.D": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.A": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.B": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV", "1.C": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV"}, "smiles": ["CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1", "OCCOCCOCCO", "OCCO", "CS(C)=O", "OCCOCCO", "CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1", "CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1", "OCCOCCO", "CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1", "OCCOCCOCCO"], "ccd_codes": ["D1R", "PGE", "EDO", "DMS", "PEG", "D1R", "D1R", "PEG", "D1R", "PGE"]}, "8cp4__1__2.A__2.H_2.I": {"sequences": {"2.A": "GPMLEVLFQGPMIIMEKGLLEKYNSLLEFFKNKKVIVAYSGGVDSTLISKIASDNAQTLAVTIDNGFFSENVIKKAENRAKKYNIPQKTIKIDYLNEITSKDLENRCYNCKKRIAEELKRIKNELNYDIIVDGTIYDDIFEDRPGIKAFNESNIISPLSNLKFSKNDVFELSNYLKIDIPKKDTCMATRILSAPISKENMAKSNLAEEFIKLNFHIESYLRVRYLENIAIIELTKNESEKIFDNDSIERINTELKKIGFEKVVLDLNFKGS", "1.A": "GPMLEVLFQGPMIIMEKGLLEKYNSLLEFFKNKKVIVAYSGGVDSTLISKIASDNAQTLAVTIDNGFFSENVIKKAENRAKKYNIPQKTIKIDYLNEITSKDLENRCYNCKKRIAEELKRIKNELNYDIIVDGTIYDDIFEDRPGIKAFNESNIISPLSNLKFSKNDVFELSNYLKIDIPKKDTCMATRILSAPISKENMAKSNLAEEFIKLNFHIESYLRVRYLENIAIIELTKNESEKIFDNDSIERINTELKKIGFEKVVLDLNFKGS"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["SF4", "AMP", "SF4", "AMP"]}, "7ges__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12"], "ccd_codes": ["NUR"]}, "7glg__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["R95"]}, "8pyi__1__1.A__1.I": {"sequences": {"1.A": "MASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKAENLYFQ"}, "smiles": ["CCOc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(C)(O)C4)n4ccnc(N)c34)ccc12"], "ccd_codes": ["IER"]}, "8h53__1__1.A__1.E_1.F_1.P_1.Q": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP", "1.D": "MGSSHHHHHHSSGLVPRGSHMAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP"}, "smiles": ["NC(=O)C[C@H]([NH3+])C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "O=P(O)(O)NP(=O)(O)O", "[Mg+2]", "[Mg+2]", "NC(=O)C[C@H]([NH3+])C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "O=P(O)(O)NP(=O)(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["4AD", "2PN", "MG", "MG", "4AD", "2PN", "MG", "MG"]}, "7fu6__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cc1ccc(-c2cc(C(=O)O)c3cn(Cc4ccccc4)nc3c2)c(Cl)c1"], "ccd_codes": ["YMT"]}, "8b9h__1__1.A__1.B": {"sequences": {"1.A": "VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH"}, "smiles": ["Cc1ccsc1CN(C)Cc1nc(N)nc(Nc2ccccc2)n1"], "ccd_codes": ["Q7F"]}, "8c47__1__1.B__1.E_1.F": {"sequences": {"1.B": "ADNEQSSIVCDNGSGMVKAGFSGDDAPRHVFPSIVGRPKNMQAMMGSANKTVYVGDEAQSKRGVLSLKYPIEHGIVTNWDDMEKIWHHTFYNELRVNPEQHNVLLTEAPMNPKQNREKMTQIMFETFNVPSLYIGIQAVLSLYSSGRTTGIVLDAGDGVTHTVPIYEGYSLPHAVRRVDMAGRDLTEYLMKIMMETGTTFTTTAEKEIVRNVKEQLCYVALDFEEEMTNSAKSANEEAFELPDGNVMMVGNQRFRCPEVLFKPSLIGLDEAPGFPEMVYQSINKCDIDVRRELYGNIVLSGGSTMFLNLPERLAKEISNLAPSSIKPKVVAPPERKYSVWIGGSILSSLTTFQTMWVKKSEYDESGPSIVHNKCF", "1.A": "GPSWQAYVDDSLIGSGNMHSAAIIGAADGSYWAYGGSYVPQPEEVQHIQKCLSDFSFVQSSGVNIYGVKFFGLQCGTDGDCKYIFFKKGAAGGCIYTTKQAFIVAVYGNPGDTSSLQQDLEKNTAHAVTVNPADCNTTVKRIADYLIKLGY"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Ca+2]"], "ccd_codes": ["ATP", "CA"]}, "7fha__1__1.A__1.C": {"sequences": {"1.A": "SDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN", "1.B": "SDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ADX", "ADX"]}, "7qv8__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAEIIMVTTGSREVDKLLGGGIETGSITELFGEFRTGKTQLCHTLCVTCQLPISQGGAEGMALYIDTEGTFRPERLVAVAARYGLDPEDVLANVACARAFNTDHQQQLLLQASAMMAENRFALIVVDSATALYRTDYSGRNELAARQMHLGKFLRSLHNLAEEYGVAVVVTNQVVANGGHIMAHASTTRLSLRKGRGEQRIIKVYDSPCLAEAEAIFGIYDDGVGDARD", "1.B": "GSLVPTLFSTASGKPVTVRRESLQKVAERLGDLAA"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ADP"]}, "8jdg__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "UCU"]}, "8gds__1__1.A__1.E": {"sequences": {"1.A": "AGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYR"}, "smiles": ["O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21"], "ccd_codes": ["Z8O"]}, "7q6v__1__1.A__1.E": {"sequences": {"1.A": "SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR"}, "smiles": ["Cc1nnc2c(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12"], "ccd_codes": ["95O"]}, "8j8x__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1C)n(C(C)C)c(=O)n2C", "[Co+2]", "Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1C)n(C(C)C)c(=O)n2C"], "ccd_codes": ["CO", "U7O", "CO", "U7O"]}, "7t7m__1__1.A__1.I": {"sequences": {"1.A": "GSNSQVWSALQMSKALQDSAPDRPSPVERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS", "1.D": "GSNSQVWSALQMSKALQDSAPDRPSPVERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS"}, "smiles": ["C=CC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1", "CCC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1"], "ccd_codes": ["G4R", "G5U"]}, "7fak__1__1.A__1.B": {"sequences": {"1.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY", "2.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY"}, "smiles": ["COc1cncc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)cc(C)n3)c2)c1", "O=C(O)[C@@H]1CCCN1", "COc1cncc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)cc(C)n3)c2)c1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["1UI", "PRO", "1UI", "PRO"]}, "7zsm__1__1.A_2.A__1.B": {"sequences": {"1.A": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS", "2.A": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS", "3.A": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS"}, "smiles": ["COc1ccc(/C=C/P(=O)(O)O)c(Sc2c[nH]c3c(=O)[nH]cnc23)c1", "COc1ccc(/C=C/P(=O)(O)O)c(Sc2c[nH]c3c(=O)[nH]cnc23)c1", "COc1ccc(/C=C/P(=O)(O)O)c(Sc2c[nH]c3c(=O)[nH]cnc23)c1"], "ccd_codes": ["JU9", "JU9", "JU9"]}, "8ji2__1__1.B__1.J_1.K": {"sequences": {"1.B": "AGAGAGAGAGMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY", "1.A": "AGAGAGAGAGMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY"}, "smiles": ["[Fe+2]", "N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(=O)O", "[Fe+2]", "N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(=O)O"], "ccd_codes": ["FE2", "67I", "FE2", "67I"]}, "8i2n__1__1.A__1.C": {"sequences": {"1.A": "MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE"}, "smiles": ["CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CNC(=O)c2cc(Cc3ccccc3)n(C)n2)cc1"], "ccd_codes": ["O4U"]}, "7omg__1__1.A__1.D_1.E_1.F_1.G": {"sequences": {"1.A": "MILDTDYITEDGKPVIRIFKKENGEFKIEYDRTFEPYFYALLKDDSAIEEVKKITAERHGTVVTVKRVEKVQKKFLGRPVEVWKLYFTHPQDVPAIRDKIREHPAVIDIYEYDIPFAKRYLIDKGLVPMEGDEELKMLAFAIATLYHEGEEFAEGPILMISYADEEGARVITWKNVDLPYVDVVSTEREMIKRFLRVVKEKDPDVLITYNGDNFDFAYLKKRCEKLGINFALGRDGSEPKIQRMGDRFAVEVKGRIHFDLYPVIRRTINLPTYTLEAVYEAVFGQPKEKVYAEEITTAWETGENLERVARYSMEDAKVTYELGKEFLPMEAQLSRLIGQSLWDVSRSSTGNLVEWFLLRKAYERNELAPNKPDEKELARRRQSYEGGYVKEPERGLWENIVYLDFRSLYPSIIITHNVSPDTLNREGCKEYDVAPQVGHRFCKDFPGFIPSLLGDLLEERQKIKKKMKATIDPIERKLLDYRQRAIKILANSYYGYYGYARARWYCKECAESVTAWGREYITMTIKEIEEKYGFKVIYSDTDGFFATIPGADAETVKKKAMEFLKYINAKLPGALELEYEGFYKRGFFVTKKKYAVIDEEGKITTRGLEIVRRDWSEIAKETQARVLEALLKDGDVEKAVRIVKEVTEKLSKYEVPPEKLVIHEQITRDLKDYKATGPHVAVAKRLAARGVKIRPGTVISYIVLKGSGRIGDRAIPFDEFDPTKHKYDAEYYIENQVLPAVERILRAFGYRKEDLRYQKTRQVGLSAWLKPKGT"}, "smiles": ["Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1", "[Mg+2]", "[Mg+2]", "[Mn+2]"], "ccd_codes": ["DTP", "MG", "MG", "MN"]}, "5umb__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "EGPVIGIDLGTTYSCVGVFKNGRVEILNNELGNRITPSYVSFVDGERKVGEAAKLEATLHPTQTVFDVKRLIGRKFDDQEVVKDRSLLPYEIVNNQGKPNIKVQIKDKDTTFAPEQISAMVLEKMKEIAQSFLGKPVKNAVVTVPAYFNDAQRQATKDAGTIAGLNIVRIINEPTAAALAYGLDKKEETSILVYDLGGGTFDVSILVIDNGVFEVYATAGNTHLGGEDFDQRVMDYFIKMFKKKNNIDLRTDKRAIQKLRKEVEIAKRNLSVVHSTQIEIEDIVEGHNFSETLTRAKFEELNDDLFRETLEPVKKVLDDAKYEKSKIDEIVLVGGSTRIPKIQQIIKEFFNGKEPNRGINPDEAVAYGAAIQAGIILG"}, "smiles": ["[Mg+2]", "O=P([O-])([O-])[O-]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "PO4", "ADP"]}, "7sls__1__1.A_1.B__1.C": {"sequences": {"1.A": "MPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL", "1.B": "MPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL"}, "smiles": ["CC1=NC(=O)C(F)=CC1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(C(F)F)cc(C#N)c2C)c1=O"], "ccd_codes": ["9PJ"]}, "7zgd__1__1.A__1.B": {"sequences": {"1.A": "HHHHHHHHMVTQQEKEFLESYPQNCPPDALPGTPGNLDSAQEKALAELRKLLEDAGFIERLDDSTLLRFLRARKFDVQLAKEMFENCEKWRKDYGTDTILQDFHYDEKPLIAKFYPQYYHKTDKDGRPVYFEELGAVNLHEMNKVTSEERMLKNLVWEYESVVQYRLPACSRAAGHLVETSCTIMDLKGISISSAYSVMSYVREASYISQNYYPERMGKFYIINAPFGFSTAFRLFKPFLDPVTVSKIFILGSSYQKELLKQIPAENLPVKFGGKSEVDESKGGLYLSDIGPWRDPKYIGPEGEAPEAFSMK"}, "smiles": ["O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1"], "ccd_codes": ["IUC"]}, "7fwi__1__1.A__1.D": {"sequences": {"1.A": "GSHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE"}, "smiles": ["O=C(O)c1ccccc1NC(=O)N1CCc2ccccc21"], "ccd_codes": ["NC0"]}, "7nb3__1__1.A__1.C": {"sequences": {"1.A": "GPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV"}, "smiles": ["COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)c1"], "ccd_codes": ["U6H"]}, "8ch9__1__1.G__1.BB": {"sequences": {"1.G": "PNDRITLPPANAQRTNMTCHFCIVGCGYHVYKWPELQEGGRAPEQNALGLDFRKQLPPLAVTLTPAMTNVVTEHNGRRYNIMVVPDKACVVNSGLSSTRGGKMASYMYTPTGDGKQRLKAPRLYAADQWVDTTWDHAMALYAGLIKKTLDKDGPQGVFFSCFDHGGAGGGFENTWGTGKLMFSAIQTPMVRIHNRPAYNSECHATREMGIGELNNAYEDAQLADVIWSIGNNPYESQTNYFLNHWLPNLQGATTSKKKERFPNENFPQARIIFVDPRDTPSVAIARHVAGNDRVLHLAIEPGTDTALFNGLFTYVVEQGWIDKPFIEAHTKGFDDAVKTNRLSLDECSNITGVPVDMLKRAAEWSYKPKASGQAPRTMHAYEKGIIWGNDNYVIQSALLDLVIATHNVGRRGTGCVRMGGHQEGYTRPPYPGDKKIYIDQELIKGKGRIMTWWGCNNFQTSNNAQALREAILQRSAIVKQAMQKARGATTEEMVDVIYEATQNGGLFVTSINLYPTKLAEAAHLMLPAAHPGEMNLTSMNGERRIRLSEKFMDPPGTAMADCLIAARIANALRDMYQKDGKAEMAAQFEGFDWKTEEDAFNDGFRRAGQPGAPAIDSQGGSTGHLVTYDRLRKSGNNGVQLPVVSWDESKGLVGTEMLYTEGKFDTDDGKAHFKPAPWNGLPATVQQQKDKYRFWLNNGRNNEVWQTAYHDQYNSLMQERYPMAYIEMNPDDCKQLDVTGGDIVEVYNDFGSTFAMVYPVAEIKRGQTFMLFGYVNGIQGDVTTDWTDRNIIPYYKGTWGDIRKVGSMEEFKRTVSFKSRRFA", "1.A": "PNDRITLPPANAQRTNMTCHFCIVGCGYHVYKWPELQEGGRAPEQNALGLDFRKQLPPLAVTLTPAMTNVVTEHNGRRYNIMVVPDKACVVNSGLSSTRGGKMASYMYTPTGDGKQRLKAPRLYAADQWVDTTWDHAMALYAGLIKKTLDKDGPQGVFFSCFDHGGAGGGFENTWGTGKLMFSAIQTPMVRIHNRPAYNSECHATREMGIGELNNAYEDAQLADVIWSIGNNPYESQTNYFLNHWLPNLQGATTSKKKERFPNENFPQARIIFVDPRETPSVAIARHVAGNDRVLHLAIEPGTDTALFNGLFTYVVEQGWIDKPFIEAHTKGFDDAVKTNRLSLDECSNITGVPVDMLKRAAEWSYKPKASGQAPRTMHAYEKGIIWGNDNYVIQSALLDLVIATHNVGRRGTGCVRMGGHQEGYTRPPYPGDKKIYIDQELIKGKGRIMTWWGCNNFQTSNNAQALREAILQRSAIVKQAMQKARGATTEEMVDVIYEATQNGGLFVTSINLYPTKLAEAAHLMLPAAHPGEMNLTSMNGERRIRLSEKFMDPPGTAMADCLIAARIANALRDMYQKDGKAEMAAQFEGFDWKTEEDAFNDGFRRAGQPGAPAIDSQGGSTGHLVTYDRLRKSGNNGVQLPVVSWDESKGLVGTEMLYTEGKFDTDDGKAHFKPAPWNGLPATVQQQKDKYRFWLNNGRNNEVWQTAYHDQYNSLMQERYPMAYIEMNPDDCKQLDVTGGDIVEVYNDFGSTFAMVYPVAEIKRGQTFMLFGYVNGIQGDVTTDWTDRNIIPYYKGTWGDIRKVGSMEEFKRTVSFKSRRFA", "1.B": "LRTTLQYPATQVSVAKNLKANEPVSFTYPDTSSPCVAVKLGSPVPGGVGPNNDIVAYSVLCTHMGCPTSYDKSSKTFKCPCHFTEFDAEKAGQMICGQATENLPRVLLRYDEASDALTAVGVDGLIYGRQANVI", "1.H": "LRTTLQYPATQVSVAKNLKANEPVSFTYPDTSSPCVAVKLGSPVPGGVGPNNDIVAYSVLCTHMGCPTSYDKSSKTFKCPCHFTEFDAEKAGQMICGQATENLPRVLLRYDEASDALTAVGVDGLIYGRQANVI"}, "smiles": ["[Mo+4]", "O=[As]([O-])([O-])[O-]", "OCC(O)CO", "Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2", "Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2", "N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N"], "ccd_codes": ["4MO", "ART", "CRY", "MGD", "MGD", "FC6"]}, "7sj2__1__1.A__1.K_1.M": {"sequences": {"1.A": "DRHHHHHHGSEVVVEWSRDQYHVLFDSYRDNVAGKSFQTRLCLPMPIDVVYTWVNGTDPKLIKEVTELKRSKRDPLIPECQGKQTPEKDKCYRDDNTASRFEDNEELRYSLRSIEKHAPWVRHIFIVTNGQIPSWLNLDNPRVSVVTHQDIFQNQTHLPTFSSPAIETHIHRIPGLSQKFIYLNDDVMFGKDVWPDDFYSHSKGQKVYLTWPVPNDTFADSLRYVNRLLNAQFGFTSRKVPAHMPHMIDRLIMQELQDTFPQEFDKTSSHRVRHSEDMQFAFSYFYFLMSAVQQLNISEVFDEIDTDHSGVLSDREIRTLATRIHELPLSLQDLTSLEQMLINCSKSLPSNLTHLHAVSPTQEAYYDPSMPPVTKGLVIHCKPITERIHKAFKDQNKYKFEIMGEEEIAFKMIRTNVSHVVGQLDDIRKNPRKFICLNDNIDHIHKDAGTVKAVLRDFYESMFPLPSQFELPREYRNRFLHMTELQEWRIYRDKL", "1.B": "DRHHHHHHGSEVVVEWSRDQYHVLFDSYRDNVAGKSFQTRLCLPMPIDVVYTWVNGTDPKLIKEVTELKRSKRDPLIPECQGKQTPEKDKCYRDDNTASRFEDNEELRYSLRSIEKHAPWVRHIFIVTNGQIPSWLNLDNPRVSVVTHQDIFQNQTHLPTFSSPAIETHIHRIPGLSQKFIYLNDDVMFGKDVWPDDFYSHSKGQKVYLTWPVPNDTFADSLRYVNRLLNAQFGFTSRKVPAHMPHMIDRLIMQELQDTFPQEFDKTSSHRVRHSEDMQFAFSYFYFLMSAVQQLNISEVFDEIDTDHSGVLSDREIRTLATRIHELPLSLQDLTSLEQMLINCSKSLPSNLTHLHAVSPTQEAYYDPSMPPVTKGLVIHCKPITERIHKAFKDQNKYKFEIMGEEEIAFKMIRTNVSHVVGQLDDIRKNPRKFICLNDNIDHIHKDAGTVKAVLRDFYESMFPLPSQFELPREYRNRFLHMTELQEWRIYRDKL"}, "smiles": ["[Mg+2]", "[Mg+2]", "CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O", "[Mg+2]", "CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MG", "MG", "UD1", "MG", "UD1"]}, "7uan__1__1.A_2.A__1.B_1.C_1.D": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1"], "ccd_codes": ["HEM", "BH4", "M5L"]}, "8azm__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["OI6"]}, "7nqw__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["CS(C)=O", "CS(C)=O", "O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCCc2ccccc2C1"], "ccd_codes": ["DMS", "DMS", "UNW"]}, "7xxp__1__1.A_1.B_1.C__1.K": {"sequences": {"1.A": "MGSSHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVALFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.B": "MGSSHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVALFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.C": "MGSSHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVALFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.D": "MGSSHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVALFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1", "NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1", "NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1", "NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1"], "ccd_codes": ["FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "OI9", "OI9", "OI9", "OI9"]}, "8fp1__1__1.A__1.B": {"sequences": {"1.A": "GSKESSKEGNGIGVNSSNRLGIDNFEFIRVLGKGSFGKVMLARVKETGDLYAVKVLKKDVILQDDDVECTMTEKRILSLARNHPFLTQLFCCFQTPDRLFFVMEFVNGGDLMFHIQKSRRFDEARARFYAAEIISALMFLHDKGIIYRDLKLDNVLLDHEGHCKLADFGMCKEGICNGVTTATFCGTPDYIAPEILQEMLYGPAVDWWAMGVLLYEMLCGHAPFEAENEDDLFEAILNDEVVYPTWLHEDATGILKSFMTKNPTMRLGSLTQGGEHAILRHPFFKEIDWAQLNHRQIEPPFRPRIKSREDVSNFDPDFIKEEPVLTPIDEGHLPMINQDEFRNFEYVSPELQP"}, "smiles": ["CN1CCC2(CC1)CN(c1ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c13)CCO2"], "ccd_codes": ["XXF"]}, "8jm8__1__1.A__1.C_1.I": {"sequences": {"1.A": "IDHHHHHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNTSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYPLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPENQTDDASFETFCLDNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRYVGLQILQERSIRLEAIHNIQESM"}, "smiles": ["CC1(C)OCc2cc([C@@H](O)C#N)ccc2O1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["E2Y", "FAD"]}, "8q5x__1__1.A_1.C__1.E_1.F": {"sequences": {"1.A": "MVRKIAIYGKGGIGKSTTTQNTVAAMAHFHDKKVFIHGCDPKADSTRLILHGKQQVTMMDTLREKGEDECTPDKVIEVGFGGVKCVESGGPEPGVGCAGRGVITAITLMEQHGVYEDDLDFVFFDVLGDVVCGGFAMPVRDGKADEIYVVASGEMMALYAANNICKGMVKYAEQSGVRLGGIICNSRNVDGELDLLQEFCDKIGTQLIHFVPRDNIVQKAEFQKKAVVDYDDTCNQALEYKELARKIIENENLVIPTPMTMDELEELTSKYGFLDGRAIEGRHHHHHH", "1.C": "MVRKIAIYGKGGIGKSTTTQNTVAAMAHFHDKKVFIHGCDPKADSTRLILHGKQQVTMMDTLREKGEDECTPDKVIEVGFGGVKCVESGGPEPGVGCAGRGVITAITLMEQHGVYEDDLDFVFFDVLGDVVCGGFAMPVRDGKADEIYVVASGEMMALYAANNICKGMVKYAEQSGVRLGGIICNSRNVDGELDLLQEFCDKIGTQLIHFVPRDNIVQKAEFQKKAVVDYDDTCNQALEYKELARKIIENENLVIPTPMTMDELEELTSKYGFLDGRAIEGRHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "7wgo__1__1.A__1.C": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.B": "LTERHKILHRLLQEG"}, "smiles": ["CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O"], "ccd_codes": ["PEM"]}, "8usm__1__1.A__1.C": {"sequences": {"1.A": "FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWYDTDHINLVQGSAFAGSLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPMPLPLKLYITPVGAAGGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSVVMPTGGHHHHHH"}, "smiles": ["CC(=O)N[C@H]1[C@H](Oc2cccc(C(F)(F)F)c2-c2ccc(F)cc2)O[C@H](CO)[C@H](O)[C@@H]1O"], "ccd_codes": ["XC8"]}, "7z6c__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=C(O)c1cc(=O)[nH]c(=O)[nH]1", "Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(C(C)C)cc1Oc1ccccc1"], "ccd_codes": ["FMN", "ORO", "IEQ"]}, "8gvj__1__1.A__1.B": {"sequences": {"1.A": "GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG"}, "smiles": ["O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2"], "ccd_codes": ["KGL"]}, "8e1i__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "SKRNVVGICAMDAKARSAPCANILNRIIAEGEFEAIVFGDNMILDEAVENWPACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILDAIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDEDTLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSDYDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVDGIVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGWSFVKDNNDYYDNAARILKQMFHVAERH"}, "smiles": ["O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["I7P", "ATP", "MG", "MG"]}, "7p5k__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F"], "ccd_codes": ["5UZ"]}, "8tab__1__1.A__1.E_1.G": {"sequences": {"1.A": "KQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAP"}, "smiles": ["O=C(O)c1cc2c(s1)-c1ccccc1CC2", "OCCO"], "ccd_codes": ["U4T", "EDO"]}, "7mgj__1__1.A__1.E": {"sequences": {"1.A": "GKHYKRPQDELPCNEYSQPGGDGSYVSVPSPLGKIKSMTKEKADILLLRAGLPSHFHLQLSEIEFHEIIGSGSFGKVYKGRCRNKIVAIKRYRANTYCSKSDVDMFCREVSILCQLNHPCVIQFVGACLNDPSQFAIVTQYISGGSLFSLLHEQKRILDLQSKLIIAVDVAKGMEYLHNLTQPIIHRDLNSHNILLYEDGHAVVADFGESRFLQSLDEDNMTKQPGNLRWMAPEVFTQCTRYTIKADVFSYALCLWEILTGEIPFAHLKPAAAAADMAYHHIRPPIGYSIPKPISSLLIRGWNACPEGRPEFSEVVMKLEECLCNIELMS"}, "smiles": ["CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1"], "ccd_codes": ["ZFS"]}, "8swt__1__1.A_2.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMMAMLEKIQETAAFLKGKMHTSPETAIILGTGLGSLANEITEKYEIKYEDIPNFPVSTVEGHSGKLIFGKLGNKEIMAMQGRFHYYEGYSMKEVTFPVRVMRELGIKTLFVSNASGGTNPEFEIGDLMIITDHINYFPEHPLRGKNIPYGPRFPDMSEAYDKELIRKADAIAAEKGIKVQHGIYIGTQGPTFETPAEYKLFHILGADAVGMSTVPEVIVANHCGIKVFGISVVTDLGVEGKIVEVSHEEVQKAADAAQPKMTTIMRELINRA", "2.A": "MHHHHHHSSGVDLGTENLYFQSMMAMLEKIQETAAFLKGKMHTSPETAIILGTGLGSLANEITEKYEIKYEDIPNFPVSTVEGHSGKLIFGKLGNKEIMAMQGRFHYYEGYSMKEVTFPVRVMRELGIKTLFVSNASGGTNPEFEIGDLMIITDHINYFPEHPLRGKNIPYGPRFPDMSEAYDKELIRKADAIAAEKGIKVQHGIYIGTQGPTFETPAEYKLFHILGADAVGMSTVPEVIVANHCGIKVFGISVVTDLGVEGKIVEVSHEEVQKAADAAQPKMTTIMRELINRA", "3.A": "MHHHHHHSSGVDLGTENLYFQSMMAMLEKIQETAAFLKGKMHTSPETAIILGTGLGSLANEITEKYEIKYEDIPNFPVSTVEGHSGKLIFGKLGNKEIMAMQGRFHYYEGYSMKEVTFPVRVMRELGIKTLFVSNASGGTNPEFEIGDLMIITDHINYFPEHPLRGKNIPYGPRFPDMSEAYDKELIRKADAIAAEKGIKVQHGIYIGTQGPTFETPAEYKLFHILGADAVGMSTVPEVIVANHCGIKVFGISVVTDLGVEGKIVEVSHEEVQKAADAAQPKMTTIMRELINRA"}, "smiles": ["O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]"], "ccd_codes": ["IMH", "SO4", "IMH", "SO4", "IMH", "SO4"]}, "7s40__1__1.A_1.B__1.H_1.I_1.J": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1"], "ccd_codes": ["HEM", "BH4", "V54"]}, "7x62__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(-c1ccccc1)c(=O)n2C", "C[C@H](O)CC(C)(C)O", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(-c1ccccc1)c(=O)n2C", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["CO", "9XI", "MPD", "CO", "9XI", "MPD"]}, "7l2y__1__1.A_2.A__1.J": {"sequences": {"1.A": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE", "2.A": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE"}, "smiles": ["Cc1ccc2oc(C#Cc3ccc(C(=O)O)cc3)c(CC(=O)O)c2c1"], "ccd_codes": ["XHY"]}, "5sig__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)Nc2ccccc2)cc1"], "ccd_codes": ["JP0"]}, "8bnx__1__1.A__1.C": {"sequences": {"1.A": "MKLALNTEFKKAIDLATNSSKNLFITGKAGTGKSTFLKYLINELLFDAVVLAPTGVAAINIGGETIHSFFNFPINITPDKIPDLFIYDYEIYKYVNTIIIDEISMVRADLLDCIDLFLKRVKNPKLPFGGTKMIFIGDLYQLPPVLTNHQKKAFNMEYESPYFFSAKVFKEMDMEFIEFETIYRQSDKLFIDILNRIRNNTVTDEDIKIINSRVQDKIDNDDGYIYITTVNKKAEEINNQKLDKLKGKLYKLNGTLKGNFDENSLPTPKNLHLKIGAQVMLLNNAPDRMWVNGTIGTITNIFPDEMIIELALENGNIVEITPFKWDMIKFTYDKKEKKMLSETIGSYTQFPLKLAYAITVHKSQGKTFHKVIIDTSRHFFAPGQFYVALSRCTSLDGIILTKKITKNSIILDKKVVNFLTNFQYQLSEKKTPLEEKISILKRAIERNSPLEIVYLKTKDEKSKRVIIPKEVGEMVYSGKSFMGLKGFCTMRNDERVFRIDRILEIKEIND"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP"]}, "7gbz__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C[C@H](C)C(C)C"], "ccd_codes": ["L4U"]}, "8ckc__1__2.A__2.D": {"sequences": {"2.A": "GSHMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVREGPVTRSASRAASLHSLSDASSDSFNHSPESVDTKLNFSNLLMMYQDSGSPDSSEEDQQSRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS", "1.A": "GSHMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVREGPVTRSASRAASLHSLSDASSDSFNHSPESVDTKLNFSNLLMMYQDSGSPDSSEEDQQSRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS", "1.B": "RHKILHRLLQEGSPS", "2.B": "RHKILHRLLQEGSPS"}, "smiles": ["C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)N)CC[C@@H]23)C[C@@H](O)C[C@@H]1O", "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)N)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"], "ccd_codes": ["UYU", "UYU"]}, "7tm5__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MAHHHHHHMESLTLQPIARVEGTVNLPGSKSVSNRALLLAALARGTTVLTNLLDSDDVRHMLNALSALGVQYTLSADRTRCEVTGNGGPLRSAAALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRQGGAQIDCLEQENYPPLRLRGGFQGGNVEVDGSVSSQFLTALLMTAPLAPQDTVIVIKGDLVSKPYIDITLHLMKTFGVEVDNQSYQRFVVRGKQQYQSPGDYLVEGDASSASYFLAAGAIKGGTVKVTGIGRNSVQGDIRFADVLEKMGATVTWGDDFIACTHGELKAVDMDMNHIPDAAMTIATAALFAQGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGEDYIRITPPAKLKYAEIGTYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISTLA"}, "smiles": ["O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1", "O=CO", "O=P([O-])([O-])[O-]"], "ccd_codes": ["S3P", "CBX", "PO4"]}, "8r1n__1__1.A__1.C": {"sequences": {"1.A": "SMLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPS", "1.B": "ARKRRRHPSGPPTA"}, "smiles": ["O=C(O)c1ccc(CCc2ccc(O)cc2)cc1"], "ccd_codes": ["XIT"]}, "7ufb__1__2.A__2.B_2.C": {"sequences": {"2.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH", "1.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1"], "ccd_codes": ["HEM", "NJ0", "HEM", "NJ0"]}, "7gn4__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1"], "ccd_codes": ["DMS", "RT4"]}, "7ys8__1__1.B__1.E_1.F": {"sequences": {"1.B": "MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAHVFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIGTVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGKVAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSGKPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQLHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADGVRRTVEYFRHKHTDHHHHHH", "1.A": "MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAHVFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIGTVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGKVAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSGKPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQLHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADGVRRTVEYFRHKHTDHHHHHH"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)[O-]"], "ccd_codes": ["NAD", "ACT"]}, "7gmp__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"], "ccd_codes": ["DMS", "RM3"]}, "5sfd__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(CCc3nc(N4CCCCC4)nn3C)nc12"], "ccd_codes": ["IKB"]}, "7yxd__1__1.A__1.I": {"sequences": {"1.A": "FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQ", "1.B": "RPAILYALLSSS"}, "smiles": ["C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"], "ccd_codes": ["DEX"]}, "7n9d__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMILIKLGGSVITDKSEYHKFNKETVSRLADEIRRSGQDVMVVHGAGSFGHVIAKKYAIQDGHVDDGQIPAAARAMCDTRELSSMVVEELLAQGIPAVSVAPGSCFVMEDGKLIVDNEEPIRRLADLGIMPVMFGDVVPDRKKGFAIVSGDQCMEVLCRMFDPEKVVFVSDIDGLYTADPKTDKKARLIGEVTRKKLDEALTDITVADVTGGVHSKMEAMLRMTDRNRRCYLVNGNAPNRLYSLLKGETVTCTVAKGGME", "1.B": "MGSSHHHHHHSSGLVPRGSHMILIKLGGSVITDKSEYHKFNKETVSRLADEIRRSGQDVMVVHGAGSFGHVIAKKYAIQDGHVDDGQIPAAARAMCDTRELSSMVVEELLAQGIPAVSVAPGSCFVMEDGKLIVDNEEPIRRLADLGIMPVMFGDVVPDRKKGFAIVSGDQCMEVLCRMFDPEKVVFVSDIDGLYTADPKTDKKARLIGEVTRKKLDEALTDITVADVTGGVHSKMEAMLRMTDRNRRCYLVNGNAPNRLYSLLKGETVTCTVAKGGME"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "C/C(=C\\COP(=O)(O)O)c1ccccc1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "C/C(=C\\COP(=O)(O)O)c1ccccc1"], "ccd_codes": ["ADP", "0XI", "ADP", "0XI"]}, "5shp__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1c(C)cnc(CSc2nc3ccc4cccnc4c3[nH]2)c1C"], "ccd_codes": ["JIG"]}, "8akd__1__1.A__1.C_1.E": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Cn1cnc(C[C@H](N)C(=O)O)c1"], "ccd_codes": ["AR6", "HIC"]}, "7msk__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSHMASMETLNDLVTRLEHSHPNSSLLKDLSLIQGNEQYNYIKWGDLSNSQNLNELVFQYEKAPYPSITCGILTYNEERCIKRCLDSLGSQFDEILVLDSHSTDNTTKIINRDFPMVKVIYEPWIDDFSFHRNKLISLTSSEWIYYIDADNYCVDSTNKFKRVAKLIQFLSIDCIISPMIKEHIGHVYTDNRKMFSVKKGIQFKGKVHEEPINADGSIPQNITVDIMICHDGYDPEVINLSEKNDRNIKLTRQMMEEEPSNPKWLYFYARELHYASEDTHIIETLLIKAIDLYKQSTYKRYQPEAILLLCSILFQKRQIRKLNEYLDLLEELQPLCSDVNYYRSLILFYDIRLKTGKLLDTLKSSELENNKYSFIDSSKDHIKALLIELYCSIDDWEGAFTLFDELQSTEARNKFLRRVKTINTHISKKI", "1.B": "GSHMASMETLNDLVTRLEHSHPNSSLLKDLSLIQGNEQYNYIKWGDLSNSQNLNELVFQYEKAPYPSITCGILTYNEERCIKRCLDSLGSQFDEILVLDSHSTDNTTKIINRDFPMVKVIYEPWIDDFSFHRNKLISLTSSEWIYYIDADNYCVDSTNKFKRVAKLIQFLSIDCIISPMIKEHIGHVYTDNRKMFSVKKGIQFKGKVHEEPINADGSIPQNITVDIMICHDGYDPEVINLSEKNDRNIKLTRQMMEEEPSNPKWLYFYARELHYASEDTHIIETLLIKAIDLYKQSTYKRYQPEAILLLCSILFQKRQIRKLNEYLDLLEELQPLCSDVNYYRSLILFYDIRLKTGKLLDTLKSSELENNKYSFIDSSKDHIKALLIELYCSIDDWEGAFTLFDELQSTEARNKFLRRVKTINTHISKKI"}, "smiles": ["[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "U2F", "MG", "U2F"]}, "8dt1__1__1.B__1.J_1.K": {"sequences": {"1.B": "MAHHHHHHMSNLNGKTAVVTGAASGIGKEIALELAKAGAAVAIADLNQDGANAVADEINKAGGKAIGVAMDVTNEEAVNTGIDKVAEAFGSVDILVSNAGIQIVNPIENYSFADWKKMQAIHVDGAFLTTKAALKHMYKDDRGGVVIYMGSVHSHEASPLKSAYVTAKHGLLGLARVLAKEGAKHNVRSHVVCPGFVRTPLVDKQIPEQAKELGISEEEVIKKVMLGNTVDGVFTTVQDVAQTVLFLSAFPSAALTGQSFIVSHGWFMQ", "1.A": "MAHHHHHHMSNLNGKTAVVTGAASGIGKEIALELAKAGAAVAIADLNQDGANAVADEINKAGGKAIGVAMDVTNEEAVNTGIDKVAEAFGSVDILVSNAGIQIVNPIENYSFADWKKMQAIHVDGAFLTTKAALKHMYKDDRGGVVIYMGSVHSHEASPLKSAYVTAKHGLLGLARVLAKEGAKHNVRSHVVCPGFVRTPLVDKQIPEQAKELGISEEEVIKKVMLGNTVDGVFTTVQDVAQTVLFLSAFPSAALTGQSFIVSHGWFMQ", "1.C": "MAHHHHHHMSNLNGKTAVVTGAASGIGKEIALELAKAGAAVAIADLNQDGANAVADEINKAGGKAIGVAMDVTNEEAVNTGIDKVAEAFGSVDILVSNAGIQIVNPIENYSFADWKKMQAIHVDGAFLTTKAALKHMYKDDRGGVVIYMGSVHSHEASPLKSAYVTAKHGLLGLARVLAKEGAKHNVRSHVVCPGFVRTPLVDKQIPEQAKELGISEEEVIKKVMLGNTVDGVFTTVQDVAQTVLFLSAFPSAALTGQSFIVSHGWFMQ", "1.D": "MAHHHHHHMSNLNGKTAVVTGAASGIGKEIALELAKAGAAVAIADLNQDGANAVADEINKAGGKAIGVAMDVTNEEAVNTGIDKVAEAFGSVDILVSNAGIQIVNPIENYSFADWKKMQAIHVDGAFLTTKAALKHMYKDDRGGVVIYMGSVHSHEASPLKSAYVTAKHGLLGLARVLAKEGAKHNVRSHVVCPGFVRTPLVDKQIPEQAKELGISEEEVIKKVMLGNTVDGVFTTVQDVAQTVLFLSAFPSAALTGQSFIVSHGWFMQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC(O)(CC(=O)O)C(=O)O"], "ccd_codes": ["NAD", "CIT"]}, "7p4v__1__1.A_3.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNALSDAGYVGMTVSEVKGRGIQGGIVERYRGREYIVDLLPKIKIEMAVNDEDVEKVIDIICENAKTGEFGDGKIFVIPIEEVVRVRTGERGNDAI", "3.A": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNALSDAGYVGMTVSEVKGRGIQGGIVERYRGREYIVDLLPKIKIEMAVNDEDVEKVIDIICENAKTGEFGDGKIFVIPIEEVVRVRTGERGNDAI", "2.A": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNALSDAGYVGMTVSEVKGRGIQGGIVERYRGREYIVDLLPKIKIEMAVNDEDVEKVIDIICENAKTGEFGDGKIFVIPIEEVVRVRTGERGNDAI"}, "smiles": ["Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1", "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1", "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1"], "ccd_codes": ["DAT", "DAT", "DAT"]}, "7si5__1__1.A__1.D": {"sequences": {"1.A": "DAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR"}, "smiles": ["Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1"], "ccd_codes": ["9L0"]}, "8cow__1__1.B__1.I_1.J": {"sequences": {"1.B": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS", "1.A": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "Nc1nc(N)c(C#CC2CC2)c(-c2ccccc2F)n1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "Nc1nc(N)c(C#CC2CC2)c(-c2ccccc2F)n1"], "ccd_codes": ["NDP", "VB0", "NDP", "VB0"]}, "7ghx__1__1.A_1.B__1.O_1.Q": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cn1c(=O)[nH]c2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21", "CS(C)=O"], "ccd_codes": ["P7R", "DMS"]}, "7gbc__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cncc(C#N)c1"], "ccd_codes": ["KSX"]}, "7xep__1__1.A_2.A__1.E": {"sequences": {"1.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH", "2.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH"}, "smiles": ["CC1=CC(=NCc2c(COP(=O)(O)O)cnc(C)c2O)C(=O)O1"], "ccd_codes": ["EIL"]}, "7vve__1__1.A__1.D_1.H": {"sequences": {"1.A": "GMSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ"}, "smiles": ["O=C(O)c1ccc(C(=O)OCCO)cc1", "COCCOCCO"], "ccd_codes": ["C9C", "PG0"]}, "7x7j__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGTTYTIFGAGPAGLYTAWRLVTGGKAVAGDTIQLYEWGDYAFDGPGSGTRLPAGRIVTHFCNDDPKQSYIEAGGMRFIEWDGTKSQGHQLVTLTIQALGLSGKVIDFNTTDNPLLFLREEHIYQNDLATHPAPYNTPGNNEQPAATLFSNISALITGDAPVSTRTQQCAFYGSGRLPSTFNSFVYPPGSIAGNIGYWNVFYDQAGNEGYEYAADAGGYTSNVINWNAANAAVYNGEFAPGGAFKTVNGGYSQVFVQLYQQTLAAAQEAGVAFTLTQRTRLHSVWLEDDVVNYRLASAENPFKGGAVQTTQNAFLAMPPASLDLVAEATRYADMPEGTLDILNAEGVQLYMDGVIRQPSMRVMLFFDRPWWTDADVPYPPDLTSDGAPNTFGPTITDLPLRQVYYFGNNSDGTANPVYGVLASYDDMQYVQFWQELEIDVGERRKVPIDQDYQVLFGPRKATDTMIRMVLLELAKVHWGDPNAAHQIPWPVEAIFNDFSLNPFGAGYHAWAAHYDICDVMQRIRQPTGLVPGATAANLFIIGEAYSNDQAWVEGAFCTAESVLVDYYGMTTIADTTNYPLICACPLEHHHHHH", "1.B": "MGTTYTIFGAGPAGLYTAWRLVTGGKAVAGDTIQLYEWGDYAFDGPGSGTRLPAGRIVTHFCNDDPKQSYIEAGGMRFIEWDGTKSQGHQLVTLTIQALGLSGKVIDFNTTDNPLLFLREEHIYQNDLATHPAPYNTPGNNEQPAATLFSNISALITGDAPVSTRTQQCAFYGSGRLPSTFNSFVYPPGSIAGNIGYWNVFYDQAGNEGYEYAADAGGYTSNVINWNAANAAVYNGEFAPGGAFKTVNGGYSQVFVQLYQQTLAAAQEAGVAFTLTQRTRLHSVWLEDDVVNYRLASAENPFKGGAVQTTQNAFLAMPPASLDLVAEATRYADMPEGTLDILNAEGVQLYMDGVIRQPSMRVMLFFDRPWWTDADVPYPPDLTSDGAPNTFGPTITDLPLRQVYYFGNNSDGTANPVYGVLASYDDMQYVQFWQELEIDVGERRKVPIDQDYQVLFGPRKATDTMIRMVLLELAKVHWGDPNAAHQIPWPVEAIFNDFSLNPFGAGYHAWAAHYDICDVMQRIRQPTGLVPGATAANLFIIGEAYSNDQAWVEGAFCTAESVLVDYYGMTTIADTTNYPLICACPLEHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "N[C@@H](CCCC[NH3+])C(=O)O"], "ccd_codes": ["FAD", "LYS"]}, "7e5f__1__1.A_2.A__2.B": {"sequences": {"1.A": "GSHMTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY", "2.A": "GSHMTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY"}, "smiles": ["CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1"], "ccd_codes": ["S44"]}, "8fda__1__1.B__1.G_1.H": {"sequences": {"1.B": "MAKKTGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGSTHHHH", "1.A": "MAKKTGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGSTHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[C-]#[N+][C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]21C", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[C-]#[N+][C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]21C"], "ccd_codes": ["HEM", "XPK", "HEM", "XPK"]}, "8w7f__1__1.A__1.E_1.F": {"sequences": {"1.A": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.B": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.C": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.D": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK"}, "smiles": ["O=S(=O)([O-])[O-]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=S(=O)([O-])[O-]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=S(=O)([O-])[O-]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=S(=O)([O-])[O-]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["SO4", "FAD", "SO4", "FAD", "SO4", "FAD", "SO4", "FAD"]}, "7nzy__1__1.A__1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK"}, "smiles": ["Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12"], "ccd_codes": ["UX2"]}, "8fmf__1__1.C_1.D__1.R_1.X": {"sequences": {"1.C": "MAEKEDAKPASGRFNTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPKGPRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYLERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQGIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVVGLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPPNGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVIHAFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIFDRDKENQDRFTQTLQLGPVAQEAM", "1.D": "MAEKEDAKPASGRFNTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPKGPRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYLERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQGIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVVGLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPPNGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVIHAFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIFDRDKENQDRFTQTLQLGPVAQEAM", "1.A": "MAEKEDAKPASGRFNTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPKGPRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYLERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQGIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVVGLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPPNGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVIHAFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIFDRDKENQDRFTQTLQLGPVAQEAM", "1.B": "MAEKEDAKPASGRFNTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPKGPRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYLERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQGIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVVGLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPPNGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVIHAFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIFDRDKENQDRFTQTLQLGPVAQEAM"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21", "OCC(O)CO", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21"], "ccd_codes": ["Y4F", "CRY", "Y4F", "Y4F", "Y4F"]}, "8oq2__1__1.B__1.H_1.I": {"sequences": {"1.B": "SAKILCVLYDDPVDGYPKTYARDDLPKIDHYPGGQTLPTPKAIDFTPGALLGSVSGELGLRKYLEANGHTFVVTSDKDGPDSVFERELVDADVVISQPFWPAYLTPERIAKAKNLKLALTAGIGSDHVDLQSAIDRGITVAEVTYCNSISVAEHVVMMILGLVRNYIPSHDWARKGGWNIADCVEHSYDLEGMTVGSVGAGRIGLAVLRRLAPFDVKLHYTQRHRLPEAVEKELGLVWHDTREDMYPHCDVVTLNVPLHPETEHMINDETLKLFKRGAYIVNTARGKLADRDAIVRAIESGQLAGYAGDVWFPQPAPKDHPWRTMKWEGMTPHISGTSLSAQARYAAGTREILECFFEGRPIRDEYLIVQGGALAGTGAKV", "1.A": "SAKILCVLYDDPVDGYPKTYARDDLPKIDHYPGGQTLPTPKAIDFTPGALLGSVSGELGLRKYLEANGHTFVVTSDKDGPDSVFERELVDADVVISQPFWPAYLTPERIAKAKNLKLALTAGIGSDHVDLQSAIDRGITVAEVTYCNSISVAEHVVMMILGLVRNYIPSHDWARKGGWNIADCVEHSYDLEGMTVGSVGAGRIGLAVLRRLAPFDVKLHYTQRHRLPEAVEKELGLVWHDTREDMYPHCDVVTLNVPLHPETEHMINDETLKLFKRGAYIVNTARGKLADRDAIVRAIESGQLAGYAGDVWFPQPAPKDHPWRTMKWEGMTPHISGTSLSAQARYAAGTREILECFFEGRPIRDEYLIVQGGALAGTGAKV"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[N-]=[N+]=[N-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NAP", "AZI", "NAP"]}, "7ere__1__1.A_1.B__1.G_1.I": {"sequences": {"1.A": "HMAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ", "1.B": "HMAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ"}, "smiles": ["O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["JBR", "NAP"]}, "7wew__1__1.A__1.K": {"sequences": {"1.A": "SMSSPLLESSFEPSEPAPQQALYRTAGNPAPRTLLDVLDATAAAHPQAIALDTGSEALTYRDLCIEIERRARQLRDRGIGPGDRVGVRVPSGTAELYLSILAVLRSGAAYVPVDADDPDERAATVFREAAVCAVLGPDGPLPGPARPLGDPRSAGPQDDAWIIFTSGSTGAPKGVAVSHRSAAAFVDAEADLFCQDQPLGPGDRVLAGLSVAFDASCEEMWLAWRYGACLVPAPRALVRAGHELGPWLVERGITVVSTVPTLAALWPDEAMRRVRLLIVGGESCPAGLVDRFAGPGREMWNTYGPTETTVVACAARLLPGEPVRIGLPLKGWQLAVVDRTGQPVPFGAEGELLISGVGTARYLDPAKDAERFRPDDALGAARVYRTGDLVRAEPEGLLFVGRADDQIKLGGRRIELGEIDAALAALPGVRGAAAAVQTTPAGTQVLVGYVVPEQRTADGSSFQQDKARALLQERLPAQLVPVLAEVESLPTRTSGKVDRKALPWPLPSA"}, "smiles": ["NCCCC[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["LAD"]}, "7pa1__1__1.A__1.D": {"sequences": {"1.A": "MAHHHHHHGSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQISSGLEVLFQGTMYYGFDIGGTKIEFGAFDADLVRVARERVATPTESYAAFLDAIVTLVNNADAEFGVKGTVGIGIPGIADVETGKLLTSNIPAAMGHTLQRDLEERLQRPVKIENDANCFALSEAWDEDLRGEPSVLGLILGTGVGGGLIFNGKVHSGRANIAGEIGHTRLPYDALKLLGMENAPIFPCGCKNSGCIDNYLSGRGFEQLYDHYFSEKLSAPEIIAHYEQGERRAVQHVERFMELLAICLANIFTCLDPHVVVLGGGLSNFELIYQELPKRLPAHLLHVAKLPKIIKARHGDAGGVRGAAFLNL", "1.B": "MAHHHHHHGSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQISSGLEVLFQGTMYYGFDIGGTKIEFGAFDADLVRVARERVATPTESYAAFLDAIVTLVNNADAEFGVKGTVGIGIPGIADVETGKLLTSNIPAAMGHTLQRDLEERLQRPVKIENDANCFALSEAWDEDLRGEPSVLGLILGTGVGGGLIFNGKVHSGRANIAGEIGHTRLPYDALKLLGMENAPIFPCGCKNSGCIDNYLSGRGFEQLYDHYFSEKLSAPEIIAHYEQGERRAVQHVERFMELLAICLANIFTCLDPHVVVLGGGLSNFELIYQELPKRLPAHLLHVAKLPKIIKARHGDAGGVRGAAFLNL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP", "ANP"]}, "8ug1__1__1.B__1.H": {"sequences": {"1.B": "MSLGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV", "1.A": "MSLGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV"}, "smiles": ["OC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1", "OC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1"], "ccd_codes": ["WNH", "WNH"]}, "7r4m__1__1.A_2.A__1.B_1.C": {"sequences": {"1.A": "MGHHHHHHGRADGGFRPSRVVVVAKTTRYEFEQQRYRYAELSEEDLKQLLALKGSSYSGLLERHHIHTKNVEHIIDSLRNEGIEVRLVKRREYDEETVRWADAVIAAGGDGTMLLAASKVLDRLKPVIGVNTDPERSEGHLCLPVRYTHSFPEALQKFYRGEFRWLWRQRIRLYLEGTGINPVPVDLHEQQLSLNQHNRALNIERAHDERSEASGPQLLPVRALNEVFIGESLSSRASYYEISVDDGPWEKQKSSGLNLCTGTGSKAWSFNINRVATQAVEDVLNIAKRQGNLSLPLNRELVEKVTNEYNESLLYSPEEPKILFSIREPIANRVFSSSRQRCFSSKVCVRSRCWDACMVVDGGTSFEFNDGAIASMMINKEDELRTVLLEQ", "2.A": "MGHHHHHHGRADGGFRPSRVVVVAKTTRYEFEQQRYRYAELSEEDLKQLLALKGSSYSGLLERHHIHTKNVEHIIDSLRNEGIEVRLVKRREYDEETVRWADAVIAAGGDGTMLLAASKVLDRLKPVIGVNTDPERSEGHLCLPVRYTHSFPEALQKFYRGEFRWLWRQRIRLYLEGTGINPVPVDLHEQQLSLNQHNRALNIERAHDERSEASGPQLLPVRALNEVFIGESLSSRASYYEISVDDGPWEKQKSSGLNLCTGTGSKAWSFNINRVATQAVEDVLNIAKRQGNLSLPLNRELVEKVTNEYNESLLYSPEEPKILFSIREPIANRVFSSSRQRCFSSKVCVRSRCWDACMVVDGGTSFEFNDGAIASMMINKEDELRTVLLEQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Ca+2]"], "ccd_codes": ["NAP", "CA"]}, "8onn__1__1.A__1.F": {"sequences": {"1.A": "GHMNLCYIDGKFLPLEEAKLPVTDLIIQRGVGVFETISTHSRRPLMLTPHLKRLEGSATASSIVMPATLDEMARIIREGIKKMGCETMVRPYITGGDSFGKDHLFSSSRYFVIFAEIRKPDPILYEKGVALHPINAERYLPSTKSINYMLSFTGQRDSKGAYEILYCPEGEIVEGSHSTFFLIKNGHLITAPTSRALSGTTRQIVLELARRGNIQVEERCPLLTELPEAEEAFITGTVKELLPVVRIGDQIIGNGVPGKLTKHLHQVYLSSIVEWLE", "1.B": "GHMNLCYIDGKFLPLEEAKLPVTDLIIQRGVGVFETISTHSRRPLMLTPHLKRLEGSATASSIVMPATLDEMARIIREGIKKMGCETMVRPYITGGDSFGKDHLFSSSRYFVIFAEIRKPDPILYEKGVALHPINAERYLPSTKSINYMLSFTGQRDSKGAYEILYCPEGEIVEGSHSTFFLIKNGHLITAPTSRALSGTTRQIVLELARRGNIQVEERCPLLTELPEAEEAFITGTVKELLPVVRIGDQIIGNGVPGKLTKHLHQVYLSSIVEWLE"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/OCCC(=O)O)c1O"], "ccd_codes": ["OCF"]}, "7tbc__1__1.A__1.B_1.J_1.L_1.S": {"sequences": {"1.A": "SSIEKNFIALENKNATVEQTKENIFLVPLKHLRDSQFVGELLVGTPPQTVYPIFDTGSTNVWVVTTACEEESCKKVRRYDPNKSKTFRRSFIEKNLHIVFGSGSISGSVGTDTFMLGKHLVRNQTFGLVESESNNNKNGGDNIFDYISFEGIVGLGFPGMLSAGNIPFFDNLLKQNPNVDPQFSFYISPYDGKSTLIIGGISKSFYEGDIYMLPVLKESYWEVKLDELYIGKERICCDEESYVIFDTGTSYNTMPSSQMKTFLNLIHSTACTEQNYKDILKSYPIIKYVFGELIIELHPEEYMILNDDVCMPAYMQIDVPSERNHAYLLGSLSFMRNFFTVFVRGTESRPSMVGVARAKSKNENLYFQGHHHHHHHH"}, "smiles": ["OCCO", "OCCO", "OCCO", "[H]/N=C1\\NC(CC)(CC)CC(=O)N1[C@@H]1CCOc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)cc21"], "ccd_codes": ["EDO", "EDO", "EDO", "I0L"]}, "7xih__1__2.A__2.C_2.D": {"sequences": {"2.A": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "1.A": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "1.B": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "2.B": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN"], "ccd_codes": ["MTA", "SPD", "MTA", "SPD", "MTA", "SPD", "MTA", "SPD"]}, "5se8__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN1NCC(C(=O)N2CCC2)=C1C(=O)NCCc1nc(-c2ccccc2)nn1C"], "ccd_codes": ["IE1"]}, "8fjy__1__1.A__1.B_1.C": {"sequences": {"1.A": "MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH"}, "smiles": ["NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1"], "ccd_codes": ["GAR", "Y6U"]}, "7t0a__1__1.A_1.B__1.BA_1.CA_1.GA_1.HA": {"sequences": {"1.A": "MGSSHHHHHHSQDLMVTSTYIPMSQRRSWADVKPIMQDDGPNPVVPIMYSEEYKDAMDYFRAIAAKEEKSERALELTEIIVRMNPAHYTVWQYRFSLLTSLNKSLEDELRLMNEFAVQNLKSYQVWHHRLLLLDRISPQDPVSEIEYIHGSLLPDPKNYHTWAYLHWLYSHFSTLGRISEAQWGSELDWCNEMLRVDGRNNSAWGWRWYLRVSRPGAETSSRSLQDELIYILKSIHLIPHNVSAWNYLRGFLKHFSLPLVPILPAILPYTASKLNPDIETVEAFGFPMPSDPLPEDTPLPVPLALEYLADSFIEQNRVDDAAKVFEKLSSEYDQMRAGYWEFRRRECAE", "1.B": "MATEFTPSVYSLVSKPLPSNSRPSATLDEQAETEDLISQLFDLTADPNALVSEHGKRYSGLRKQEHTQFLASSFFQLPGKFVSLDASRPWLVFWTVHSLDLLGVALDQGTKDRVVSTLLHFLSPKGGFGGGPANSQIPHLLPTYASVCSLAIAGNDSSTGGWKDLAAARQSIYEFFMRCKRPDGGFVVCEGGEVDVRGTYCLLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSVVPSTSAFPTSEPSCRVSMAEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGGGFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVKKSRIEVFEEEKEGDWEDVPPIPPIFNRVALQEFTLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVSSNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGGEIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQEN"}, "smiles": ["OCCO", "[Zn+2]", "CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["EDO", "ZN2", "XMY", "SO4"]}, "7gj6__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H](O)c1ccc(Cl)c(Cl)c1"], "ccd_codes": ["DMS", "QKI"]}, "7sdd__1__2.A__2.B": {"sequences": {"2.A": "MKKNHHHHHHLVPRGSKLASSIVCDSTIENPCIVQDSKTQFSPVIRYREVASIADVYGGNITGINKFHLSGSEQPSEKGWEAIAESISRKMGAETKKVIVLDLRQESHGYLNGRAITLVSVYNWINLGKSNSQSTLDQENWLTGLRSRKIVNGVLTVPQYVAKQYSQGKSMVVSTVKNEEYYVYKKGFDYYRIFISDHRAPLDSEVDALVALIKNNPEDTWYHVHSRGGKGRTTTVFAMFDMLKNADKVSFEEIIARQASIPPFYNLMVTNREIPELTPYYEQRLQFLIHFYEFARQSLMGYSGTWSEWKKLNI", "1.A": "MKKNHHHHHHLVPRGSKLASSIVCDSTIENPCIVQDSKTQFSPVIRYREVASIADVYGGNITGINKFHLSGSEQPSEKGWEAIAESISRKMGAETKKVIVLDLRQESHGYLNGRAITLVSVYNWINLGKSNSQSTLDQENWLTGLRSRKIVNGVLTVPQYVAKQYSQGKSMVVSTVKNEEYYVYKKGFDYYRIFISDHRAPLDSEVDALVALIKNNPEDTWYHVHSRGGKGRTTTVFAMFDMLKNADKVSFEEIIARQASIPPFYNLMVTNREIPELTPYYEQRLQFLIHFYEFARQSLMGYSGTWSEWKKLNI"}, "smiles": ["O=P(O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O", "O=P(O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["4IP", "4IP"]}, "7ev2__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH", "1.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(Cl)c23)O1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(Cl)c23)O1"], "ccd_codes": ["ATP", "MG", "JE0", "ATP", "MG", "JE0"]}, "5sko__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)c(Nc2cncnc2)n1"], "ccd_codes": ["KI4"]}, "7u9v__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQC", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(/N)c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "M6K", "HSR-HSR"]}, "8au8__1__1.A_1.B__1.C_1.D_1.H": {"sequences": {"1.A": "MSALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLERYRRPHHHHHH", "1.B": "MSALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLERYRRPHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CCOC(=O)/C(=N\\O)C(=O)CC", "OCCOCCO"], "ccd_codes": ["FMN", "O8I", "PEG"]}, "7tuo__1__1.A__1.B": {"sequences": {"1.A": "SPNPNDWRRVDGWPVGLKNVGNTCWFSAVIQSLFQLPEFRRLVLSYSLPQNVLENCRSHTEKRNIMFMQELQYLFALMMGSNRKFVDPSAALDLLKGAFRSSEEQQQDVSEFTHKLLDWLEDAFQLAVNVNSPRNKSENPMVQLFYGTFLTEGVREGKPFCNNETFGQYPLQVNGYRNLDECLEGAMVEGDVELLPSDHSVKYGQERWFTKLPPVLTFELSRFEFNQSLGQPEKIHNKLEFPQIIYMDRYMYGSGSGSRQVPYRLHAVLVHEGQANAGHYWAYIYNQPRQSWLKYNDISVTESSWEEVERDSYGGLRNVSAYCLMYINDKLPYFNAEAAPTESDQMSEVEALSVELKHYIQEDNWRFEQEVEEWEEEQSCKIQLN"}, "smiles": ["Cc1cnc2c(N)c(C(=O)NCCc3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1"], "ccd_codes": ["KL9"]}, "7t60__1__1.B_1.C__1.M": {"sequences": {"1.B": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.A": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["CC1(C)CN([C@]2(C(=O)Nc3nnn[nH]3)CN(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)C(=O)O1"], "ccd_codes": ["F9H"]}, "7abe__1__1.A__1.G_1.W": {"sequences": {"1.A": "GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTL"}, "smiles": ["OCCO", "COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1"], "ccd_codes": ["EDO", "J2E"]}, "7nbt__1__1.A_2.A__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@H]1c2ccsc2CCN1C(=O)Cn1nnc2ccccc21"], "ccd_codes": ["U7W"]}, "5sjl__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CC(C)(O)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["K49"]}, "7u9u__1__2.A__2.C_2.D": {"sequences": {"2.A": "MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL", "1.A": "MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)c1ccccc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)c1ccccc1"], "ccd_codes": ["FAD", "BEZ", "FAD", "BEZ"]}, "8bxx__1__1.A__1.E_1.F": {"sequences": {"1.A": "MAKILCVLYDDPITGYPKSYARADVPKIDHYPGGQTAPTPKQIDFTPGELLGSVSGELGLRKYLEGLGHTLVVTSDKEGEDSVFERELPDAEIVISQPFWPAYLTPERIAKAKKLKLAVTAGIGSDHVDLEAAIKNGITVAEVTYSNSISVSEHVVMMILSLVRNYIPSYQWVIKGGWNIADCVERSYDLEAMHVGTVAAGRIGLAVLKRLKPFDVKLHYFDQHRLPESVENELGLTYHPSVEDMVKVCDVVTINAPLHPGTLDLFNDELISKMKRGAYLVNTARGKICNRDAVVRALESGQLAGYAGDVWFPQPAPKDHPWRTMPHHGMTPHISGTSLSAQARYAAGTREILECWFEERPIREEYLIVDGGKLAGTGAHSYTVSK", "1.D": "MAKILCVLYDDPITGYPKSYARADVPKIDHYPGGQTAPTPKQIDFTPGELLGSVSGELGLRKYLEGLGHTLVVTSDKEGEDSVFERELPDAEIVISQPFWPAYLTPERIAKAKKLKLAVTAGIGSDHVDLEAAIKNGITVAEVTYSNSISVSEHVVMMILSLVRNYIPSYQWVIKGGWNIADCVERSYDLEAMHVGTVAAGRIGLAVLKRLKPFDVKLHYFDQHRLPESVENELGLTYHPSVEDMVKVCDVVTINAPLHPGTLDLFNDELISKMKRGAYLVNTARGKICNRDAVVRALESGQLAGYAGDVWFPQPAPKDHPWRTMPHHGMTPHISGTSLSAQARYAAGTREILECWFEERPIREEYLIVDGGKLAGTGAHSYTVSK"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[N-]=[N+]=[N-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[N-]=[N+]=[N-]"], "ccd_codes": ["NAD", "AZI", "NAD", "AZI"]}, "7tjo__1__1.A__1.E": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(\\N)NC[C@H]1Cc2cc(CN3CC[C@@H](N)C3)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"], "ccd_codes": ["I6Q"]}, "8ple__1__1.A__1.F": {"sequences": {"1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "2.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COc1ccc(C)cc1NC(=O)Nn1cnnc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COc1ccc(C)cc1NC(=O)Nn1cnnc1"], "ccd_codes": ["FAD", "VZS", "FAD", "VZS"]}, "7gjm__1__1.A_1.B__1.E_1.F_1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12", "CS(C)=O"], "ccd_codes": ["DMS", "QP0", "DMS"]}, "7z0w__1__1.A_1.B__1.J_1.K": {"sequences": {"1.A": "MTPTIELICGHRSIRHFTDEPISEAQREAIINSARATSSSSFLQCSSIIRITDKALREELVTLTGGQKHVAQAAEFWVFCADFNRHLQICPDAQLGLAEQLLLGVVDTAMMAQNALIAAESLGLGGVYIGGLRNNIEAVTKLLKLPQHVLPLFGLCLGWPADNPDLKPRLPASILVHENSYQPLDKGALAQYDEQLAEYYLTRGSNNRRDTWSDHIRRTIIKESRPFILDYLHKQGWATR", "1.B": "MTPTIELICGHRSIRHFTDEPISEAQREAIINSARATSSSSFLQCSSIIRITDKALREELVTLTGGQKHVAQAAEFWVFCADFNRHLQICPDAQLGLAEQLLLGVVDTAMMAQNALIAAESLGLGGVYIGGLRNNIEAVTKLLKLPQHVLPLFGLCLGWPADNPDLKPRLPASILVHENSYQPLDKGALAQYDEQLAEYYLTRGSNNRRDTWSDHIRRTIIKESRPFILDYLHKQGWATR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O"], "ccd_codes": ["FMN", "ATR"]}, "8aoz__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MALDRPDRSGAVRVSAPARLSFTAISLDGSSLRRNGIAAMAVDRPGLTAEVREAADGIVAVTGTAEETARELAAALEALRKLWDGPAARVDVLEALPQHSGFGSKTSTLLAVGHAYGRLCGVEPDLRELARTLGRGRTSGASTGLSAYGGFLVDGGHVNPPDFAEAPQKYLRPSRFAQQVAPPKPVVRLDFPDWPVLVLLTHGRHLGGQEELEWFHSVAPIPAEESWRTSHLVFMGLAPAVLEQDFDAFCAAVNEITFTGHFKQAQIAFQGDAVADVLEAGRAAPSVDAIALSVTGPACFAFTKRPEDAERWAWELKNRGLIRDFWFTRANNQGLATTVVS", "1.A": "MALDRPDRSGAVRVSAPARLSFTAISLDGSSLRRNGIAAMAVDRPGLTAEVREAADGIVAVTGTAEETARELAAALEALRKLWDGPAARVDVLEALPQHSGFGSKTSTLLAVGHAYGRLCGVEPDLRELARTLGRGRTSGASTGLSAYGGFLVDGGHVNPPDFAEAPQKYLRPSRFAQQVAPPKPVVRLDFPDWPVLVLLTHGRHLGGQEELEWFHSVAPIPAEESWRTSHLVFMGLAPAVLEQDFDAFCAAVNEITFTGHFKQAQIAFQGDAVADVLEAGRAAPSVDAIALSVTGPACFAFTKRPEDAERWAWELKNRGLIRDFWFTRANNQGLATTVVS"}, "smiles": ["O=P([O-])([O-])OP(=O)([O-])[O-]", "Nc1c([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n[nH]c1C(=O)O", "OCC(O)CO", "O=P([O-])([O-])OP(=O)([O-])[O-]", "Nc1c([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n[nH]c1C(=O)O", "OCC(O)CO"], "ccd_codes": ["DPO", "MZU", "CRY", "DPO", "MZU", "CRY"]}, "7f2l__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT"}, "smiles": ["[Zn+2]", "[Mg+2]", "COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4"], "ccd_codes": ["ZN2", "MG", "1AS"]}, "7ts6__1__1.A_1.B__1.J_1.K_1.L": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CNCc1cccc(-c2cc(C)cc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "KMI"]}, "7nr6__1__1.B__1.H": {"sequences": {"1.B": "MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL", "1.A": "MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL"}, "smiles": ["Nc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1"], "ccd_codes": ["UO8"]}, "7ok8__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "OCC(O)CO", "NS(=O)(=O)c1ccc(SC[C@@H](O)C[Se]c2ccccc2)cc1"], "ccd_codes": ["ZN2", "CRY", "VGT"]}, "5s9m__1__1.A__1.C_1.I": {"sequences": {"1.A": "FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH"}, "smiles": ["O=C(OCc1cc(Cl)cc(Cl)c1)N1CC[C@@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@@H]2CC1", "[Zn+2]"], "ccd_codes": ["YV1", "ZN2"]}, "7pqv__1__1.A__1.B": {"sequences": {"1.A": "ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLNKFGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN"}, "smiles": ["COc1ccc(-c2cc3c(cc2F)ncc2ncn(C4CCNCC4)c23)c(Cl)c1"], "ccd_codes": ["80C"]}, "7lk0__1__1.A_2.A__1.D": {"sequences": {"1.A": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF", "2.A": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2C[C@@H](C(=O)O)CC2=O)c1O"], "ccd_codes": ["Y3D"]}, "8qdz__1__1.A_2.A__2.B": {"sequences": {"1.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["COc1ccc(-c2c3c(C4CC4)nnc-3ccn2O)cc1"], "ccd_codes": ["U6R"]}, "7s1r__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Cn1ncc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)c1-c1c(F)cc2ccccc2c1C#N"], "ccd_codes": ["MTA", "85E"]}, "8cju__1__1.A__1.B": {"sequences": {"1.A": "SAERRALKIGVNGIPVTLEPINAISNVGPRIVNQIFDTLVVRDFFSNGAPGNGINLMPSLAESWERIDDKSVRFKLRQKVMFHDGVEMTADDVAYTFSSERLWGPDAIKVIPLGGSYALDFDEPVVEDKYTVVIRTKTPTPLTESYMASWMGRIVPKAYYKTLGTAAFGNKPVGTGPYKFVEFVANDRVVIEANDAYWGLKPTASKITYQLVAEPATRVAGLISGEYDIVTTLTPDDMALINSYPDLETRGNIVENFHMFTFNMNQPVFQSKPLRRALALAVNRPLIVQSLWMNKATIPNGFNFPNYGKTFDPNRRAMEYNIEEAKRLVKESGYDGTPITYHTMGNYYANAVPALMMMIEMWKQIGVTVVPKVYAPGGAPKDQDSYMRNWSNGQWMTDAWATMICEFGPKGQVQKRWGWKAPAEFNDLCTKVSQIPDSKERFDAFNRLRDIFEEEAPAVILYQPFDVYAARKDVHWRPISFEMMEFRNNLAFGHHHHHH"}, "smiles": ["CC(C)[C@H](O)[C@@H](O)C(=O)NP(=O)(O)O[C@@H]1C[C@H](O)[C@H](n2cnc3c(NP(=O)(O)O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O)ncnc32)O1"], "ccd_codes": ["UKU"]}, "7pom__1__1.C__1.I_1.J": {"sequences": {"1.C": "GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP", "1.A": "GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP"}, "smiles": ["[Zn+2]", "COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl", "[Zn+2]", "COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl"], "ccd_codes": ["ZN2", "7VZ", "ZN2", "7VZ"]}, "8og9__1__1.A__1.B": {"sequences": {"1.A": "GGGREPKQRRQAPINFTSRLNRRASFPKYGGVDGGCFDRHLIFSRFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVGRQRLAEDEDEE"}, "smiles": ["Clc1ccc(C2(c3cc4ccccc4c4nccn34)CC2)cc1"], "ccd_codes": ["VM3"]}, "7ftr__1__1.A__1.C_1.D_1.E_1.G": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "CC(=O)c1ccc(NC(=O)/C(C#N)=C(\\O)c2cnoc2C)cc1"], "ccd_codes": ["MG", "MG", "ATP", "YQH"]}, "7t9r__1__1.A__1.F": {"sequences": {"1.A": "SYYSTLQCRNNHGHCRRLCFHGEQWIGNCNGRHQHCCK"}, "smiles": ["CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O"], "ccd_codes": ["PA6"]}, "7t33__1__1.A_1.B__1.E_1.H": {"sequences": {"1.A": "MTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGKLAAALEHHHHHH", "1.B": "MTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGKLAAALEHHHHHH"}, "smiles": ["O=C(O)c1cccnc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["NIO", "FMN"]}, "7r4a__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["Cc1cc(C)c2c(c1)sc1nncn12"], "ccd_codes": ["I1B"]}, "8swe__1__1.A__1.E": {"sequences": {"1.A": "SHMGSPMLAGVSEYELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPGMEYSYDINRVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNEE"}, "smiles": ["C=CC(=O)Nc1ccc(-c2c(-c3ccc(OC)cc3)c3c(N)ncnc3n2C)cc1"], "ccd_codes": ["WXQ"]}, "5sgt__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1"], "ccd_codes": ["IYS"]}, "7zkx__1__1.A__1.B_1.L": {"sequences": {"1.A": "PVKIGDLFNGRYHVIRKLGWGHFSTVWLCWDMQGKRFVAMKVVKSAQHYTETALDEIKLLKCVRESDPSDPNKDMVVQLIDDFKISGMNGIHVCMVFEVLGHHLLKWIIKSNYQGLPVRCVKSIIRQVLQGLDYLHSKCKIIHTDIKPENILMCVDDAYVRRMAAEATEWQKAGAPPPSGSAVSTAPQQKPIGKISKNKKKKLKKKQKRQAELLEKRLQEIEELEREAERKIIEENITSAAPSNDQDGEYCPEVKLKTTGLEEAAEAETAKDNGEAEDQEEKEDAEKENIEKDEDDVDQELANIDPTWIESPKTNGHIENGPFSLEQQLDDEDDDEEDCPNPEEYNLDEPNAESDYTYSSSYEQFNGELPNGRHKIPESQFPEFSTSLFSGSLEPVACGSVLSEGSPLTEQEESSPSHDRSRTVSASSTGDLPKAKTRAADLLVNPLDPRNADKIRVKIADLGNACWVHKHFTEDIQTRQYRSIEVLIGAGYSTPADIWSTACMAFELATGDYLFEPHSGEDYSRDEDHIAHIIELLGSIPRHFALSGKYSREFFNRRGELRHITKLKPWSLFDVLVEKYGWPHEDAAQFTDFLIPMLEMVPEKRASAGECLRHPWLNS"}, "smiles": ["CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)c(Cl)cc3[nH]2)n1)S(C)(=O)=O", "CC(=O)[O-]"], "ccd_codes": ["IXQ", "ACT"]}, "7vkh__1__1.A__1.C": {"sequences": {"1.A": "MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA"}, "smiles": ["COCC(=O)Nc1ccc(Cl)c(N)c1"], "ccd_codes": ["7IY"]}, "7vi7__1__1.A__1.C": {"sequences": {"1.A": "MLPALIGISGHEVGAEEEAAIRRLQPAGFILFSRNIDSVEQVRGLTESLRKLCLHHPVIAVDQEGGRVVRTASLGLNLPSPASLARLGSVGGIVELGAVTALALRYLGVNLNFAPVLDICHDPSAANALPGRCWGDNAQDVISRGGVYASNLRRGGVQSCGKHFPGMGRALADPHFSLPVIGLDERELFKTDLLPFLALCPALSSIMSAHIMLPQIDPDYPATLSERVIRGLLRDRLGFRGVVFTDDLCMGAITTQYSPDDAAFLSLKAGCDLPLICHDPLPWLDGLASRQESLNAYDRWDSFKRVEKLSDSLCFPFPEKASLWDSCLRRAEALCRLEEDGREKLPSSPVQKYLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["NDG"]}, "7z39__1__1.A__1.C": {"sequences": {"1.A": "SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK"}, "smiles": ["CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1"], "ccd_codes": ["ICQ"]}, "7pdr__1__1.A_1.E__1.I": {"sequences": {"1.A": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.C": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.D": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["Cc1cccn2c(=O)c(-c3cc(Cl)cc(Cl)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12", "Cc1cccn2c(=O)c(-c3cc(Cl)cc(Cl)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12", "Cc1cccn2c(=O)c(-c3cc(Cl)cc(Cl)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12", "Cc1cccn2c(=O)c(-c3cc(Cl)cc(Cl)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12", "Cc1cccn2c(=O)c(-c3cc(Cl)cc(Cl)c3)c([O-])[n+](Cc3cnc(Cl)s3)c12"], "ccd_codes": ["7JI", "7JI", "7JI", "7JI", "7JI"]}, "7gmq__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"], "ccd_codes": ["DMS", "RMI"]}, "7szp__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "MAHHHHHHMSIEDLARANVRALTPYQSARRLGGKGDVWLNANEFPTAVAFQLTEQTLNRYPEPQPKAVIESYARYAEVKPEQVLVSRGADEGIELLIRAFCEPGEDAVLYCPPTYGMYSVSAETIGVECRTVPTLADWQLDLPGIEARLDGVKVVFVCSPNNPTGQIIDPQSMRDLLEMTRGKAIVVADEAYIEFCPQATLAGWLSDYPHLVVLRTLSKAFALAGLRCGFTLANAEVINVLLKVIAPYPLSTPVADIAAQALSPEGIAAMRQRVAQILDERRYLVEQLRGIACVEQVFDSETNYVLARITASSAVFKSLWDQGIILRDQNKQPSLSGCLRITIGTRAESQRVIDALTAENV", "1.B": "MAHHHHHHMSIEDLARANVRALTPYQSARRLGGKGDVWLNANEFPTAVAFQLTEQTLNRYPEPQPKAVIESYARYAEVKPEQVLVSRGADEGIELLIRAFCEPGEDAVLYCPPTYGMYSVSAETIGVECRTVPTLADWQLDLPGIEARLDGVKVVFVCSPNNPTGQIIDPQSMRDLLEMTRGKAIVVADEAYIEFCPQATLAGWLSDYPHLVVLRTLSKAFALAGLRCGFTLANAEVINVLLKVIAPYPLSTPVADIAAQALSPEGIAAMRQRVAQILDERRYLVEQLRGIACVEQVFDSETNYVLARITASSAVFKSLWDQGIILRDQNKQPSLSGCLRITIGTRAESQRVIDALTAENV"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(C=O)c1O", "CC(=O)[O-]"], "ccd_codes": ["PLP", "ACT"]}, "7gks__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@@H]1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1"], "ccd_codes": ["QZL"]}, "7qqa__1__1.A_1.B__1.H_1.I": {"sequences": {"1.A": "TRKVAIYGKGGIGKSTTTQNTAAALAYFHDKKVFIHGCDPKADSTRLILGGKPQETLMDMLRDKGAEKITNDDVIKKGFLDIQCVESGGPEPGVGCAGRGVITAIDLMEENGAYTDDLDFVFFDVLGDVVCGGFAMPIRDGKAQEVYIVASGEMMAIYAANNICKGLVKYAKQSGVRLGGIICNSRKVDGEREFLEEFTAAIGTKMIHFVPRDNIVQKAEFNKKTVTEFAPEENQAKEYGELARKIIENDEFVIPKPLTMDQLEDMVVKYGIAD", "1.B": "TRKVAIYGKGGIGKSTTTQNTAAALAYFHDKKVFIHGCDPKADSTRLILGGKPQETLMDMLRDKGAEKITNDDVIKKGFLDIQCVESGGPEPGVGCAGRGVITAIDLMEENGAYTDDLDFVFFDVLGDVVCGGFAMPIRDGKAQEVYIVASGEMMAIYAANNICKGLVKYAKQSGVRLGGIICNSRKVDGEREFLEEFTAAIGTKMIHFVPRDNIVQKAEFNKKTVTEFAPEENQAKEYGELARKIIENDEFVIPKPLTMDQLEDMVVKYGIAD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8t1y__1__1.A__1.B": {"sequences": {"1.A": "MRGSHHHHHHGSMQEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRITFVAAIRESGQEYVLNNYVLYSDDEGDTWQLSDCAYRRGDEAKLSLMPDGRVLMSIRNQGRQESRQRFFALSSDDGLTWERAKQFEGIHDPGCNGAMLQVKRNGRDQVLHSLPLGPDGRRDGAVYLFDHVSGRWSAPVVVNSGSSAYSDMTLLADGTIGYFVEEGDEISLVFIRFVLDDLFDVRQ"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O"], "ccd_codes": ["DAN"]}, "7gfr__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12"], "ccd_codes": ["OIE"]}, "7x9d__1__1.A__1.E": {"sequences": {"1.A": "GHMRRRPIRVLSLFDGIATGYLVLKELGIKVGKYVASEVCEESIAVGTVKHEGNIKYVNDVRNITKKNIEEWGPFDLVIGGSPCNDLSNVNPARKGLYEGTGRLFFEFYHLLNYSRPKEGDDRPFFWMFENVVAMKVGDKRDISRFLECNPVMIDAIKVSAAHRARYFWGNLPGMNRPVIASKNDKLELQDCLEYNRIAKLKKVQTITTKSNSIKQGKNQLFPVVMNGKEDVLWCTELERIFGFPVHYTDVSNMGRGARQKLLGRSWSVPVIRHLFAPLKDYFACE", "1.B": "GHMFETVPVWRRQPVRVLSLFEDIKKELTSLGFLESGSDPGQLKHVVDVTDTVRKDVEEWGPFDLVYGATPPLGHTCDRPPSWYLFQFHRLLQYARPKPGSPRPFFWMFVDNLVLNKEDLDVASRFLEMEPVTIPDVHGGSLQNAVRVWSNIPAIRSRHWALVSEEELSLLAQNKQSSKLAAKWPTKLVKNCFLPLREYFKYFS", "1.C": "GHMFETVPVWRRQPVRVLSLFEDIKKELTSLGFLESGSDPGQLKHVVDVTDTVRKDVEEWGPFDLVYGATPPLGHTCDRPPSWYLFQFHRLLQYARPKPGSPRPFFWMFVDNLVLNKEDLDVASRFLEMEPVTIPDVHGGSLQNAVRVWSNIPAIRSRHWALVSEEELSLLAQNKQSSKLAAKWPTKLVKNCFLPLREYFKYFS", "1.D": "GHMRRRPIRVLSLFDGIATGYLVLKELGIKVGKYVASEVCEESIAVGTVKHEGNIKYVNDVRNITKKNIEEWGPFDLVIGGSPCNDLSNVNPARKGLYEGTGRLFFEFYHLLNYSRPKEGDDRPFFWMFENVVAMKVGDKRDISRFLECNPVMIDAIKVSAAHRARYFWGNLPGMNRPVIASKNDKLELQDCLEYNRIAKLKKVQTITTKSNSIKQGKNQLFPVVMNGKEDVLWCTELERIFGFPVHYTDVSNMGRGARQKLLGRSWSVPVIRHLFAPLKDYFACE"}, "smiles": ["COc1ccc2c(c1)[nH]c1c(C)nccc12", "COc1ccc2c(c1)[nH]c1c(C)nccc12"], "ccd_codes": ["HRM", "HRM"]}, "8eef__1__1.A__1.C_1.D": {"sequences": {"1.A": "MSKNKVVIIGAGFAGLVAARELQTAGIEYEILEAKDRIGGRAWTEERMGRPLELGATWVHWFQAHTWTEIMRYGQRTEITASPSGNDAHWVTDGKVVKGTEDDLDEKLTAAMGVTYEGSEEYFPNPHDPLWVLSDDFDGPAEVRERFLSDDQTNAIDLVKEAGFDQETIDLVDAFWCAGYIGDPYTGSALMAKQWGALSDNRYRVMEDITLKWKLNNGMRSLYDGIAGDLNTDIRLNTPVAKVEHHDNGATVTTESGEVIEASAVICTVPVGALSNIEFSPALPDAVQSVIDDKWNSQGAKIWIKIKGHHRFLGYAPKPAKMSVVRSEYFMDDDTTILVGFGYDNTNIDLNSIEDAQAVINQWRDDLEVVDTTGHNWVADKWAGQAWGTLRKGQFTQGWSLFDDIDSQLFFAGSDYAYGWRGVCVDGALEKGMTTARQVINSMRETKEQ"}, "smiles": ["NC[C@@H](O)c1ccc(O)cc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["OTS", "FAD"]}, "8fy7__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1"], "ccd_codes": ["YFK"]}, "7uw4__1__1.A__1.C": {"sequences": {"1.A": "TSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT", "1.B": "KHKILHRLLQDSS"}, "smiles": ["CCCC1=C(CCC(C)C)/C(=C/C(C)=C\\C=C\\C(C)=C\\C(=O)O)CCC1"], "ccd_codes": ["OI5"]}, "7xnc__1__1.A__1.B": {"sequences": {"1.A": "GLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLNKKGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQ"}, "smiles": ["CC(=O)NC1CCC(Oc2cc(-c3ccncc3Cl)cc3[nH]nc(C)c23)CC1"], "ccd_codes": ["GIK"]}, "7qrb__1__1.A__1.G": {"sequences": {"1.A": "SMMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK"}, "smiles": ["CN(C)CCCS(=O)(=O)NC1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc3[nH]ccc23)CC1"], "ccd_codes": ["EX9"]}, "8f4s__1__1.A__1.D_1.E": {"sequences": {"1.A": "SNASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN", "1.B": "SNAAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ"}, "smiles": ["Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1", "O=CO"], "ccd_codes": ["XDU", "CBX"]}, "8oqv__1__1.B__1.Q": {"sequences": {"1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1", "O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1", "O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1"], "ccd_codes": ["VWI", "VWI", "VWI"]}, "7v0h__1__1.B__1.N_1.P": {"sequences": {"1.B": "MAHHHHHHMSKLAGKVAIVTGASKGIGAAIAKALADEGAAVVVNYASSKAGADAVVSAITEAGGRAVAVGGDVSKAADAQRIVDTAIETYGRLDVLVNNSGVYEFAPIEAITEEHYRRQFDTNVFGVLLTTQAAVKHLGEGASIINISSVVTSITPPASAVYSGTKGAVDAITGVLALELGPRKIRVNAINPGMIVTEGTHSAGIIGSDLEAQVLGQTPLGRLGEPNDIASVAVFLASDDARWMTGEHLVVSGGLN", "1.A": "MAHHHHHHMSKLAGKVAIVTGASKGIGAAIAKALADEGAAVVVNYASSKAGADAVVSAITEAGGRAVAVGGDVSKAADAQRIVDTAIETYGRLDVLVNNSGVYEFAPIEAITEEHYRRQFDTNVFGVLLTTQAAVKHLGEGASIINISSVVTSITPPASAVYSGTKGAVDAITGVLALELGPRKIRVNAINPGMIVTEGTHSAGIIGSDLEAQVLGQTPLGRLGEPNDIASVAVFLASDDARWMTGEHLVVSGGLN", "1.C": "MAHHHHHHMSKLAGKVAIVTGASKGIGAAIAKALADEGAAVVVNYASSKAGADAVVSAITEAGGRAVAVGGDVSKAADAQRIVDTAIETYGRLDVLVNNSGVYEFAPIEAITEEHYRRQFDTNVFGVLLTTQAAVKHLGEGASIINISSVVTSITPPASAVYSGTKGAVDAITGVLALELGPRKIRVNAINPGMIVTEGTHSAGIIGSDLEAQVLGQTPLGRLGEPNDIASVAVFLASDDARWMTGEHLVVSGGLN", "1.D": "MAHHHHHHMSKLAGKVAIVTGASKGIGAAIAKALADEGAAVVVNYASSKAGADAVVSAITEAGGRAVAVGGDVSKAADAQRIVDTAIETYGRLDVLVNNSGVYEFAPIEAITEEHYRRQFDTNVFGVLLTTQAAVKHLGEGASIINISSVVTSITPPASAVYSGTKGAVDAITGVLALELGPRKIRVNAINPGMIVTEGTHSAGIIGSDLEAQVLGQTPLGRLGEPNDIASVAVFLASDDARWMTGEHLVVSGGLN"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC[C@H](CO)C(=O)O"], "ccd_codes": ["NAP", "OUO"]}, "8sqg__1__1.A__1.C_1.D": {"sequences": {"1.A": "MRVLALSAVFLVASIIGMPAVAKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["O=C([O-])O", "CNC(=O)COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)c1"], "ccd_codes": ["BCT", "X6Q"]}, "7xka__1__1.A__1.C": {"sequences": {"1.A": "DYKDDDDAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKFALKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLK"}, "smiles": ["CN[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O"], "ccd_codes": ["G1I"]}, "7gkn__1__1.A_1.B__1.Q_1.S_1.T": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["QYI", "DMS", "DMS"]}, "7jni__1__1.A__1.C": {"sequences": {"1.A": "GADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLGSGSCSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFRV"}, "smiles": ["COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2"], "ccd_codes": ["VFD"]}, "7ejh__1__1.C__1.L_1.M": {"sequences": {"1.C": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.A": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.B": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ", "1.D": "GMTDRLKGKVAIVTGGTLGIGLAIADKFVEEGAKVVITGRHADVGEKAAKSIGGTDVIRFVQHDASDEAGWTKLFDTTEEAFGPVTTVVNNAGIAVSKSVEDTTTEEWRKLLSVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGLVGDPTQGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGPIKTPLVDDAEGAEEFFSQRTKTPMGHIGEPNDIAWICVYLASDESKFATGAEFVVDGGYTAQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C1c2ccccc2C(=O)N1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C1c2ccccc2C(=O)N1O"], "ccd_codes": ["NAP", "J66", "NAP", "J66"]}, "7ggw__1__1.A_2.A__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21", "CS(C)=O"], "ccd_codes": ["PKW", "DMS"]}, "8ak6__1__1.A__1.E_1.F_1.H": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1", "OCCOCCO", "OCCO"], "ccd_codes": ["08D", "PEG", "EDO"]}, "7x0b__1__1.A__1.C_1.E_1.N": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSVRLADGKVRNPEGIEVNASLQCNMRCQSCAHLSPLYRRENADPAEIHDTLSVLARSYHASYAKIMGGEPLLHPDVVGLIEAVRATGISDTVLVATNGTLLHRATERFWQAVDSLEISVYPSRMIAPEEIERYRVLAREHGVSLLVNYYGHFRAVYSESGTDAPDLVRDVFDTCKLAHFWNSHTVYDGWLYRCPQSVFMPRQLRDGGWDPRVDGLRIEDDPAFLERLHRFLTADDPLRACRNCLGSVGKLHPHQELPRAGWQVTEQLAALVDYPFLKVCKDDITADDGCVERSLSAPVGGA"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCC(O)CO"], "ccd_codes": ["SF4", "SAM", "CRY"]}, "8uk6__1__1.A__1.C": {"sequences": {"1.A": "GSSHHHHHHSSGLVPRGSHMSTKTDISTEELVSLFSKAGFEEKKSAEIVKNKKVASALYNILGSNFPKTDDKKLSLLHQLAIHESKNGKVPNHDFIIDGIQKGDLKTALQVTEGIKYLQNNATVDKEKFDEASGVGIEITPEEAKVEISKYLDSIKTDLESKRYSILPKVLGEVKTQPSLKWAPPNLFKPILDEEFLARLGPKDERDVKKKEKKAKTPANAAATKKQDTGSEPERSMFSEGFLGDLHKPGEEPQMYPELLEEHKKFICDKVYTRFPPEPNGFLHIGHSKAIMVNFGYAQFNKGNCYLRFDDTNPEAEEEVYFNSIKEMVSWLGYKPWKITYSSDYFDELYELAIKLIKSDKAYICHCTPEEVKASRGLKEDGTLGGERVACKHRFQTVEHNLREFENMKNGKYNVGEATLRMKQDLNSPSPQMWDLVAYRVLNTPHHRTGDKWKIYPTYDFTHCLVDSFENITHSLCTTEFVLSRESYEWLCDALHVYRPAQREYGRLNLTGTIMSKRKIAKLVNEGYVRGWDDPRLYTLEGIKRRGVPPGAILSFINTLGVTTSTTNIQTVRFESAVRNYLDQTTPRLMMVLHPIEVVIDNLDESFSLDVEIPYKPGKDEKSMGYRKLTFSKHIYIDENDVRAEPADKEFYRLAPGQPVGLMRVPFNISFKSIEEKDGKKIVHVNYDEGVKAKPKTYIQWIPKDTAVHIKEVRIYNQLFKSENPSAHPEGYLKDINPDSEEVLRNAVVEENLKDIVAKSPMNIEIPGSAFNIKENKGNNTVRFQALREGYFCLDKDSKEDGLILNRIVSLKEDAAKK"}, "smiles": ["O=C(/C=C/c1cccs1)Nc1ncccn1"], "ccd_codes": ["WVK"]}, "7xh6__1__1.A__1.E": {"sequences": {"1.A": "MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG"}, "smiles": ["COC1CCC(n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1"], "ccd_codes": ["JHL"]}, "7zaa__1__1.A__1.C": {"sequences": {"1.A": "GSHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE"}, "smiles": ["CC(=O)Nc1ccc(Br)cc1"], "ccd_codes": ["IJX"]}, "7pvn__1__1.A__1.C_1.H_1.J": {"sequences": {"1.A": "MEGSEPVAAHQGEEASCSSWGTGSTNKNLPIMSTASVEIDDALYSRQRYVLGDTAMQKMAKSHVFLSGMGGLGLEIAKNLVLAGIKAVTIHDTEKCQAWDLGTNFFLSEDDVVNKRNRAEAVLKHIAELNPYVHVTSSSVPFNETTDLSFLDKYQCVVLTEMKLPLQKKINDFCRSQCPPIKFISADVHGIWSRLFCDFGDEFEVLDTTGEEPKEIFISNITQANPGIVTCLENHPHKLETGQFLTFREINGMTGLNGSIQQITVISPFSFSIGDTTELEPYLHGGIAVQVKTPKTVFFESLERQLKHPKCLIVDFSNPEAPLEIHTAMLALDQFQEKYSRKPNVGCQQDSEELLKLATSISETLEEKPDVNADIVHWLSWTAQGFLSPLAAAVGGVASQEVLKAVTGKFSPLCQWLYLEAADIVESLGKPECEEFLPRGDRYDALRACIGDTLCQKLQNLNIFLVGCGAIGCEMLKNFALLGVGTSKEKGMITVTDPDLIEKSNLNRQFLFRPHHIQKPKSYTAADATLKINSQIKIDAHLNKVCPTTETIYNDEFYTKQDVIITALDNVEARRYVDSRCLANLRPLLDSGTMGTKGHTEVIVPHLTESYNSHRDPPEEEIPFATLKSFPAAIEHTIQWARDKFESSFSHKPSLFNKFWQTYSSAEEVLQKIQSGHSLEGCFQVIKLLSRRPRNWSQCVELARLKFEKYFNHKALQLLHCFPLDIRLKDGSLFWQSPKRPPSPIKFDLNEPLHLSFLQNAAKLYATVYCIPFAEEDLSADALLNILSEVKIQEFKPSNKVVQTDETARKPDHVPISSEDERNAIFQLEKAILSNEATKSDLQMAVLSFEKDDDHNGHIDFITAASNLRAKMYSIEPADRFKTKRIAGKIIPAIATTTATVSGLVALEMIKVTGGYPFEAYKNCFLNLAIPIVVFTETTEVRKTKIRNGISFTIWDRWTVHGKEDFTLLDFINAVKEKYGIEPTMVVQGVKMLYVPVMPGHAKRLKLTMHKLVKPTTEKKYVDLTVSFAPDIDGDEDLPGPPVRYYFSHDTD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Ca+2]"], "ccd_codes": ["ATP", "MG", "CA"]}, "8eip__1__1.C__1.K_1.L": {"sequences": {"1.C": "TSACENFLLPADQDGIQRQVTIFRYGQENSAPKAYLQAGLHADEFPGMLALKYLRDLLDEAARRNRIKGEIVIIPQANPIGLSQWKDGFLLGRFDHQTGTNFNRDYPDLCQLTVEKLDGQLTENAEHNIDVIRKTMRSALSELKPEQAVDVLRHKLISESCDADLVLDLHADNQAQCHMYTLTPLWPAMHDVAAEIDARAVLLAEESGGHPFDEACSAPWMNLSRAFPDYPIPLACQSATFALGSNDEVDLRLAQDQAEALFRILIRRGFIEDVHVGELPQLACEGTLLEAMQQLKAPCQGLIVYHNRLGDFVRSGDKVVSIVDPIGETVDILAHTDGVLFARHSQTYAYPNKVIGKIAGKEPLPERKGF", "1.A": "TSACENFLLPADQDGIQRQVTIFRYGQENSAPKAYLQAGLHADEFPGMLALKYLRDLLDEAARRNRIKGEIVIIPQANPIGLSQWKDGFLLGRFDHQTGTNFNRDYPDLCQLTVEKLDGQLTENAEHNIDVIRKTMRSALSELKPEQAVDVLRHKLISESCDADLVLDLHADNQAQCHMYTLTPLWPAMHDVAAEIDARAVLLAEESGGHPFDEACSAPWMNLSRAFPDYPIPLACQSATFALGSNDEVDLRLAQDQAEALFRILIRRGFIEDVHVGELPQLACEGTLLEAMQQLKAPCQGLIVYHNRLGDFVRSGDKVVSIVDPIGETVDILAHTDGVLFARHSQTYAYPNKVIGKIAGKEPLPERKGF", "1.B": "TSACENFLLPADQDGIQRQVTIFRYGQENSAPKAYLQAGLHADEFPGMLALKYLRDLLDEAARRNRIKGEIVIIPQANPIGLSQWKDGFLLGRFDHQTGTNFNRDYPDLCQLTVEKLDGQLTENAEHNIDVIRKTMRSALSELKPEQAVDVLRHKLISESCDADLVLDLHADNQAQCHMYTLTPLWPAMHDVAAEIDARAVLLAEESGGHPFDEACSAPWMNLSRAFPDYPIPLACQSATFALGSNDEVDLRLAQDQAEALFRILIRRGFIEDVHVGELPQLACEGTLLEAMQQLKAPCQGLIVYHNRLGDFVRSGDKVVSIVDPIGETVDILAHTDGVLFARHSQTYAYPNKVIGKIAGKEPLPERKGF", "1.D": "TSACENFLLPADQDGIQRQVTIFRYGQENSAPKAYLQAGLHADEFPGMLALKYLRDLLDEAARRNRIKGEIVIIPQANPIGLSQWKDGFLLGRFDHQTGTNFNRDYPDLCQLTVEKLDGQLTENAEHNIDVIRKTMRSALSELKPEQAVDVLRHKLISESCDADLVLDLHADNQAQCHMYTLTPLWPAMHDVAAEIDARAVLLAEESGGHPFDEACSAPWMNLSRAFPDYPIPLACQSATFALGSNDEVDLRLAQDQAEALFRILIRRGFIEDVHVGELPQLACEGTLLEAMQQLKAPCQGLIVYHNRLGDFVRSGDKVVSIVDPIGETVDILAHTDGVLFARHSQTYAYPNKVIGKIAGKEPLPERKGF"}, "smiles": ["[H]/N=C(/N)NCCC[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O", "[Zn+2]", "[H]/N=C(/N)NCCC[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O", "[Zn+2]", "[H]/N=C(/N)NCCC[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O", "[Zn+2]", "[H]/N=C(/N)NCCC[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O", "[Zn+2]"], "ccd_codes": ["7ID", "ZN2", "7ID", "ZN2", "7ID", "ZN2", "7ID", "ZN2"]}, "5sj1__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cnc(CS(=O)c2nc3ccc4ncsc4c3[nH]2)c(C)c1OC(C)C"], "ccd_codes": ["JWJ"]}, "5sku__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCOc1cc(F)ccc1-c1nc(CCOc2ccc(C[C@H](OC)C(=O)O)c3ccccc23)c(C)o1"], "ccd_codes": ["KJ3"]}, "7cqs__1__1.A__1.B_1.C": {"sequences": {"1.A": "KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYE", "2.A": "KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYE"}, "smiles": ["[Co+2]", "Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1", "[Co+2]", "Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1"], "ccd_codes": ["CO", "GJL", "CO", "GJL"]}, "7v1q__1__1.E__1.AA_1.BA": {"sequences": {"1.E": "MAQYDVADRSAIVTGGGSGIGRAVALTLAASGAAVLVTDLNEEHAQAVVAEIEAAGGKAAALAGDVTDPAFGEASVAAANALAPLKIAVNNAGIGGEAATVGDYSLDSWRKVIEVNLNAVFYGMQPQLKAMAANGGGAIVNMASILGSVGFANSSAYVTAKHALLGLTQNAALEYAADKVRVVAVGPGFIRTPLVEANLSAEALAFLEGKHALGRLGEPEEVASLVAFLASDAASFITGSYHLVDGGYTAQ", "1.A": "MAQYDVADRSAIVTGGGSGIGRAVALTLAASGAAVLVTDLNEEHAQAVVAEIEAAGGKAAALAGDVTDPAFGEASVAAANALAPLKIAVNNAGIGGEAATVGDYSLDSWRKVIEVNLNAVFYGMQPQLKAMAANGGGAIVNMASILGSVGFANSSAYVTAKHALLGLTQNAALEYAADKVRVVAVGPGFIRTPLVEANLSAEALAFLEGKHALGRLGEPEEVASLVAFLASDAASFITGSYHLVDGGYTAQ", "1.B": "MAQYDVADRSAIVTGGGSGIGRAVALTLAASGAAVLVTDLNEEHAQAVVAEIEAAGGKAAALAGDVTDPAFGEASVAAANALAPLKIAVNNAGIGGEAATVGDYSLDSWRKVIEVNLNAVFYGMQPQLKAMAANGGGAIVNMASILGSVGFANSSAYVTAKHALLGLTQNAALEYAADKVRVVAVGPGFIRTPLVEANLSAEALAFLEGKHALGRLGEPEEVASLVAFLASDAASFITGSYHLVDGGYTAQ", "1.D": "MAQYDVADRSAIVTGGGSGIGRAVALTLAASGAAVLVTDLNEEHAQAVVAEIEAAGGKAAALAGDVTDPAFGEASVAAANALAPLKIAVNNAGIGGEAATVGDYSLDSWRKVIEVNLNAVFYGMQPQLKAMAANGGGAIVNMASILGSVGFANSSAYVTAKHALLGLTQNAALEYAADKVRVVAVGPGFIRTPLVEANLSAEALAFLEGKHALGRLGEPEEVASLVAFLASDAASFITGSYHLVDGGYTAQ"}, "smiles": ["CC(C)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(C)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(C)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(C)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["IOH", "NAD", "IOH", "NAD", "IOH", "NAD", "IOH", "NAD"]}, "8wsw__1__1.A__1.E": {"sequences": {"1.A": "DLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKVMRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKVRFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVEERKRAPMEKATTKKRTLRKNDRKKRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPRTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFEALSLYLGELGIPLPAELEELDHTVSMQYGL"}, "smiles": ["CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1"], "ccd_codes": ["LH0"]}, "8k2m__1__1.A__1.B": {"sequences": {"1.A": "GPGLIRWSQVDEEGDTIMLEELPDFETRCLSSLSKVFADAELHDLPVNTGSAMWKEVFSFQVAYRSPQLIKSLKISAESELEPYLAIRAVGLSPSELPVFPNPDEGYIRTAPGLYPDPLYPLADGVHAVPNQWRSVWVTVSLPSMSEFIPAADIGAESVSFPIDLCFEDGKGNHLGAEKFALEIIFQELPEQTLLHTEWFHSDCIATQYKVEVFSEAHWKLIESYVHNAVNHGVNMLLTPLFTPPLDTYVGGERPTVQLIDVEITGVNEYRFKFDRLERWVEMCQRLGIQFIEFSHLFTQWGAKYAPKIIAKKDGEEKRIFGWDTEASGESYSLFLDQFLPQLVHFIRNHHLDDKVFFHVSDEPGMKHAESYRQASDILNKHLAGFSILDALSDYDFYEKGLVQIPVPSNDQIEPFIEHGVEPLWTYYCCGQDHHVSNRFFSLSSPRNRVLGAQLYKFGVQGFLHWGFNFWYSQYSKKVIDPFKVTDADCAFPSGDPFVVYPGADGPLDSIRWEVFREGLQDLRALKLLEALAGREKTLALLEQNLREELTFKSFPDDIEWLLSTREKINRAIKDAYRADR"}, "smiles": ["CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1"], "ccd_codes": ["GNL"]}, "8qlr__1__1.B__1.F": {"sequences": {"1.B": "MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH", "1.A": "MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH"}, "smiles": ["Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1"], "ccd_codes": ["VYN"]}, "7faj__1__1.A__1.E": {"sequences": {"1.A": "EESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT"}, "smiles": ["CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1"], "ccd_codes": ["XJ4"]}, "7nbw__1__1.A_2.A__1.B": {"sequences": {"1.A": "GPRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDDAPAWQPSIVETAQRRSG", "2.A": "GPRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDDAPAWQPSIVETAQRRSG"}, "smiles": ["Fc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1"], "ccd_codes": ["U7Q"]}, "7ppq__1__1.B__1.H": {"sequences": {"1.B": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.A": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.C": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.D": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG"}, "smiles": ["[H]/N=C(/NCCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(/NCCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(/NCCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(/NCCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["LSK", "EDO", "LSK", "LSK", "LSK"]}, "7puc__1__1.C_1.D__1.I": {"sequences": {"1.C": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.D": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.A": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.B": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG"}, "smiles": ["[H]/N=C(/NC/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1", "[H]/N=C(/NC/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1"], "ccd_codes": ["85U", "85U"]}, "7gmh__1__1.A_1.B__1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12"], "ccd_codes": ["RJX"]}, "8fgi__1__1.A_1.B__1.I_1.J_1.K": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1"], "ccd_codes": ["HEM", "BH4", "V80"]}, "7dnn__1__1.A_1.B__1.E": {"sequences": {"1.A": "MSEGIAGSGIELGITLYSLTSEFAAGLYTPETLIKAVADEGLGPGVEFNIAQMLRTYPDVDDDFVKLWRDSMDRYGLTPSAVGTNLDMGRRKDRDMTPDEEYDFFAAQLRTANKLGFHRVVIRSAGKELLRRLLPLAEKYDQKLGYEIHAPQGPNDPKILQIREMYAELGSDRLGFTADFSSTMHSLSPTLFRTLTQMGLPEEHFAVMQDIWRKPLPMQERNQEFEDYLRANNFDPAQLGPFTRLAFNMHGLVPPEEWLDIMPQIFHVHAKFYDIDENGNEPAMDIPRIVRQFVKGGYRGYLSSEWEGHAFADLGESDPIDLVKKQHSLMRRAIEEAVDPTVSQPALVETAKLE", "1.B": "MATHNSLFQDSDVRKHPEGIAVSVQLPWYRSLWLSAVDDVAATVNGVKIPRESLRFELQGQTYSIAELPEQWETLWFVADKPDVVIPLDRIPDAGEEIDVEVILTLRLLYMQIAPMRYVGNRVAVERKVVLAKLLAALEHHHHHH"}, "smiles": ["O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12"], "ccd_codes": ["H9R"]}, "8dhw__1__1.B_2.B__2.I": {"sequences": {"1.B": "MHHHHHHSSGVDLGTENLYFQSNAMLYPILTQSRMLIDLSGTWRFKLDDGSGFEKKWYEKTLDDAQLMPVPSSYNDIKESADLRDHYGWVFYQRDLNIPAYLKTQRIVLRFAAVTHSAKVYVNGTLLCEHKGGFLPFETEIPENLIRDENLLTVAVDNRIDHSTLPVGREDESNVLGGSFFPYTPTKKQNKPNFDFFNYCGITRPVKLYTTPKDAYISDITLTSSLENNTARINYKIDTKGSAHTAIGVYTKQGVCVAQTENTGTEGSLTIENAVLWEPLKPYLYEVKISFGEDRYTLPYGIRSVAVKGNKFLINNKPFYFKGYGKHEDTFPAGRGLNMPMNAKDISLMKWQGANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVHLNFGGGAALKDGKRVNTFDPIEQGGIRTQSHHKEVIKDLIARDKNHACVVMWSIANEADTGSKGAYEYFKPLFDLARELDPQKRPCTLVSLQMVNYKEDCTIKLSDVFCLNRYYGWYTCGADLQAAEKMCREELEFWNSLGKPFMYTEYGADTVMGLHDTTDSMFTEEYQVEYYKTNHKVTDTLDCFIGEQVWNFADFATSQGLIRVQGNKKGLFTRDRKPKLAAHYFKERWSKIPDFGYKK", "2.B": "MHHHHHHSSGVDLGTENLYFQSNAMLYPILTQSRMLIDLSGTWRFKLDDGSGFEKKWYEKTLDDAQLMPVPSSYNDIKESADLRDHYGWVFYQRDLNIPAYLKTQRIVLRFAAVTHSAKVYVNGTLLCEHKGGFLPFETEIPENLIRDENLLTVAVDNRIDHSTLPVGREDESNVLGGSFFPYTPTKKQNKPNFDFFNYCGITRPVKLYTTPKDAYISDITLTSSLENNTARINYKIDTKGSAHTAIGVYTKQGVCVAQTENTGTEGSLTIENAVLWEPLKPYLYEVKISFGEDRYTLPYGIRSVAVKGNKFLINNKPFYFKGYGKHEDTFPAGRGLNMPMNAKDISLMKWQGANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVHLNFGGGAALKDGKRVNTFDPIEQGGIRTQSHHKEVIKDLIARDKNHACVVMWSIANEADTGSKGAYEYFKPLFDLARELDPQKRPCTLVSLQMVNYKEDCTIKLSDVFCLNRYYGWYTCGADLQAAEKMCREELEFWNSLGKPFMYTEYGADTVMGLHDTTDSMFTEEYQVEYYKTNHKVTDTLDCFIGEQVWNFADFATSQGLIRVQGNKKGLFTRDRKPKLAAHYFKERWSKIPDFGYKK", "1.A": "MHHHHHHSSGVDLGTENLYFQSNAMLYPILTQSRMLIDLSGTWRFKLDDGSGFEKKWYEKTLDDAQLMPVPSSYNDIKESADLRDHYGWVFYQRDLNIPAYLKTQRIVLRFAAVTHSAKVYVNGTLLCEHKGGFLPFETEIPENLIRDENLLTVAVDNRIDHSTLPVGREDESNVLGGSFFPYTPTKKQNKPNFDFFNYCGITRPVKLYTTPKDAYISDITLTSSLENNTARINYKIDTKGSAHTAIGVYTKQGVCVAQTENTGTEGSLTIENAVLWEPLKPYLYEVKISFGEDRYTLPYGIRSVAVKGNKFLINNKPFYFKGYGKHEDTFPAGRGLNMPMNAKDISLMKWQGANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVHLNFGGGAALKDGKRVNTFDPIEQGGIRTQSHHKEVIKDLIARDKNHACVVMWSIANEADTGSKGAYEYFKPLFDLARELDPQKRPCTLVSLQMVNYKEDCTIKLSDVFCLNRYYGWYTCGADLQAAEKMCREELEFWNSLGKPFMYTEYGADTVMGLHDTTDSMFTEEYQVEYYKTNHKVTDTLDCFIGEQVWNFADFATSQGLIRVQGNKKGLFTRDRKPKLAAHYFKERWSKIPDFGYKK", "2.A": "MHHHHHHSSGVDLGTENLYFQSNAMLYPILTQSRMLIDLSGTWRFKLDDGSGFEKKWYEKTLDDAQLMPVPSSYNDIKESADLRDHYGWVFYQRDLNIPAYLKTQRIVLRFAAVTHSAKVYVNGTLLCEHKGGFLPFETEIPENLIRDENLLTVAVDNRIDHSTLPVGREDESNVLGGSFFPYTPTKKQNKPNFDFFNYCGITRPVKLYTTPKDAYISDITLTSSLENNTARINYKIDTKGSAHTAIGVYTKQGVCVAQTENTGTEGSLTIENAVLWEPLKPYLYEVKISFGEDRYTLPYGIRSVAVKGNKFLINNKPFYFKGYGKHEDTFPAGRGLNMPMNAKDISLMKWQGANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVHLNFGGGAALKDGKRVNTFDPIEQGGIRTQSHHKEVIKDLIARDKNHACVVMWSIANEADTGSKGAYEYFKPLFDLARELDPQKRPCTLVSLQMVNYKEDCTIKLSDVFCLNRYYGWYTCGADLQAAEKMCREELEFWNSLGKPFMYTEYGADTVMGLHDTTDSMFTEEYQVEYYKTNHKVTDTLDCFIGEQVWNFADFATSQGLIRVQGNKKGLFTRDRKPKLAAHYFKERWSKIPDFGYKK"}, "smiles": ["CNc1ccc2c(n1)sc1c(N3CCN([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC3)nc(NC)nc12", "CNc1ccc2c(n1)sc1c(N3CCN([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC3)nc(NC)nc12", "CNc1ccc2c(n1)sc1c(N3CCN([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC3)nc(NC)nc12", "CNc1ccc2c(n1)sc1c(N3CCN([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC3)nc(NC)nc12"], "ccd_codes": ["E0V", "E0V", "E0V", "E0V"]}, "8eh0__1__1.A__1.C_1.E": {"sequences": {"1.A": "MKGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIHLEHHHHHH", "1.B": "MKGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIHLEHHHHHH"}, "smiles": ["C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "[O-][n+]1cccc2ccccc21", "C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "[O-][n+]1cccc2ccccc21"], "ccd_codes": ["0JO", "QOX", "0JO", "QOX"]}, "7gjy__1__1.A_1.B__1.H_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN1CC[C@H](C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1", "CS(C)=O"], "ccd_codes": ["QRS", "DMS"]}, "8g9d__1__1.A__1.B": {"sequences": {"1.A": "MMKLKSNQTRTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEEEPSVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDWEDSVNIGRKREWFKIEDAIKVLQYHKPVQASYFETLRQGYSANNGTPVVATTYSVSAQSSMSGIR"}, "smiles": ["O=C(NC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)C(F)(F)P(=O)(O)O"], "ccd_codes": ["KDJ"]}, "8qyw__1__1.A_2.A__1.C_1.E": {"sequences": {"1.A": "GSHMTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNHLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP", "2.A": "GSHMTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNHLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=P([O-])([O-])[O-]"], "ccd_codes": ["FMN", "PO4"]}, "7sz3__1__1.B__1.I": {"sequences": {"1.B": "SPRMDDHGLKEICLDHLYRGCQQVNCNKNHFHLPYRWQLFILPTWMDFQDMEYIERAYCDPQIEIIVIEKHRINFKKMTCDSYPIRRLSTPSFVEKTLNSVFTTKWLWYWRNELNEYTQYGHESPSHTSSEINSAYLESFFHSCPRGVLQFHAGSQNYELSFQGMIQTNIASKTQRHVVRRPVFVSSKDVEQKRRGPD", "1.A": "SPRMDDHGLKEICLDHLYRGCQQVNCNKNHFHLPYRWQLFILPTWMDFQDMEYIERAYCDPQIEIIVIEKHRINFKKMTCDSYPIRRLSTPSFVEKTLNSVFTTKWLWYWRNELNEYTQYGHESPSHTSSEINSAYLESFFHSCPRGVLQFHAGSQNYELSFQGMIQTNIASKTQRHVVRRPVFVSSKDVEQKRRGPD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["APR"]}, "7vkf__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKNTTTYDYIVVGGGTSGLVVANRLSENPDVSVLLLEAGASVFNNPDVTNANGYGLAFGSAIDWQYQSINQSYAGGKQQVLRAGKALGGTSTINGMAYTRAEDVQIDVWQKLGNEGWTWKDLLPYYLKSENLTAPTSSQVAAGAAYNPAVNGKEGPLKVGWSGSLASGNLSVALNRTFQAAGVPWVEDVNGGKMRGFNIYPSTLDVDLNVREDAARAYYFPYDDRKNLHLLENTTANRLFWKNGSAEEAIADGVEITSADGKVTRVHAKKEVIISAGALRSPLILELSGVGNPTILKKNNITPRVDLPTVGENLQDQFNNGMAGEGYGVLAGASTVTYPSISDVFGNETDSIVASLRSQLSDYAAATVKVSNGHMKQEDLERLYQLQFDLIVKDKVPIAEILFHPGGGNAVSSEFWGLLPFARGNIHISSNDPTAPAAINPNYFMFEWDGKSQAGIAKYIRKILRSAPLNKLIAKETKPGLSEIPATAADEKWVEWLKANYRSNFHPVGTAAMMPRSIGGVVDNRLRVYGTSNVRVVDASVLPFQVCGHLVSTLYAVAERASDLIKEDAKSA"}, "smiles": ["O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2"], "ccd_codes": ["LGC", "FDA"]}, "6zk2__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSSSMGQDGQQIRRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP", "1.B": "MGSSHHHHHHSQDPNSSSMGQDGQQIRRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP"}, "smiles": ["[Ca+2]", "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12"], "ccd_codes": ["CA", "IMH"]}, "8qyr__1__1.A__1.G_1.H_1.I": {"sequences": {"1.A": "MVDAEMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAIGDRSKKEQATGKGTLEDQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGNMKFKLKQREEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSNFQKPRNIKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKSSLKMLSSLFANYAGFDTPIEKGKGKAKKGSSFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPAAIPEGQDIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDERL"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "F[Be-](F)F"], "ccd_codes": ["MG", "ADP", "BEF"]}, "8hyk__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSKFSESTLSGWTKPASVTEEDRIENTISMIKSAIKNDNNFDNLVYEVFVQGSYGNNTNVRTNSDIDVNIMLTSTFYSKYPEGKTNSDYGFTDGTITYNEYKNLILTALTNKFGTGNVTVGNKSIKITSNSYRVEADCIPSLLYRNYEYENSSSPNNYIEGIKYFASDNTSVVNYPKVHINNGIEKNNQTHKNYKRLVRVIKRLRNKMTAENHFTNENITSFLIECLIWNVPNNYINDYDTWDETIKQTLIFIKSSINDNSYKNWTEVSGMFYLFHNNRKWTSDDVSSFVNSLWSFMEYLEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["NE0", "MG"]}, "7uj8__1__1.A__1.C": {"sequences": {"1.A": "HHHHHHENLYFQSMALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS", "1.B": "HHHHHHENLYFQSMALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS"}, "smiles": ["CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"], "ccd_codes": ["OHT"]}, "8b8z__1__1.A__1.E": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGAQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.C": "HASTNMGLEAIIRKALMGKYDQW"}, "smiles": ["O=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccccc2)c1"], "ccd_codes": ["Q33"]}, "7vm7__1__1.A__1.B": {"sequences": {"1.A": "IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDAGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT"}, "smiles": ["[H]/N=C(\\N)Nc1ccc(C(=O)Oc2ccc3cc(/C(N)=N\\[H])ccc3c2)cc1"], "ccd_codes": ["7RF"]}, "8ftr__1__2.A__2.B": {"sequences": {"2.A": "MATHDIAAQHLADGIAASGPAPDLAAAAAFLEMGDRLGVVAHLDPDRTLETAEVAAALDLPEPALVRYLDAVESAGLVIREGEGRYRACPDFDTIRHQAGYISWTMNANRPFIENARDFFTDWDKAARTHVRDYREVAVSSQWMGSHAFYPTALATIIDAAPRKVVDLGAGTCRLLIEVLGAVPGSTGVGLDFAADACRAAEQAVAQAGMTDRLTVVERTIQSVATDPGVLEGADVIHAGFVFHDMLPEEEDVCDQVLANCRESLAPGGFLAITDAVPYLRNDRERRFSAAVSYYHGEFMRRRLQSEEEWVERLRGAGFSDVRALTLAFPTGRLFLAHR", "1.A": "MATHDIAAQHLADGIAASGPAPDLAAAAAFLEMGDRLGVVAHLDPDRTLETAEVAAALDLPEPALVRYLDAVESAGLVIREGEGRYRACPDFDTIRHQAGYISWTMNANRPFIENARDFFTDWDKAARTHVRDYREVAVSSQWMGSHAFYPTALATIIDAAPRKVVDLGAGTCRLLIEVLGAVPGSTGVGLDFAADACRAAEQAVAQAGMTDRLTVVERTIQSVATDPGVLEGADVIHAGFVFHDMLPEEEDVCDQVLANCRESLAPGGFLAITDAVPYLRNDRERRFSAAVSYYHGEFMRRRLQSEEEWVERLRGAGFSDVRALTLAFPTGRLFLAHR"}, "smiles": ["[Zn+2]", "CC(C)CC(=O)C(=O)O", "[Zn+2]", "CC(C)CC(=O)C(=O)O", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["ZN2", "COI", "ZN2", "COI", "MTA", "MTA"]}, "7y0f__1__1.B__1.G": {"sequences": {"1.B": "IVGGESALPGAWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNPWHWTAFAGILRQSFMFYGAGYQVEKVISHPNYDSKTKNNDIALMKLQKPLTFNDLVKPVCLPNPGMMLQPEQLCWISGWGATEEKGKTSEVLNAAKVLLIETQRCNSRYVYDNLITPAMICAGFLQGNVDSCQGDSGGPLVTSKNNIWWLIGDTSWGSGCAKAYRPGVYGNVMVFTDWIYRQMRADGEFVEHHHHHHHH", "1.A": "MGSKCSNSGIECDSSGTCINPSNWCDGVSHCPGGEDENRCVRLYGPNFILQVYSSQRKSWHPVCQDDWNENYGRAACRDMGYKNNFYSSQGIVDDSGSTSFMKLNTSAGNVDIYKKLYHSDACSSKAVVSLRCIACGVNLNDDDDK"}, "smiles": ["[H]/N=C(\\N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NC(C)(C)C(=O)O)cc12"], "ccd_codes": ["I9V"]}, "5skd__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cc(F)ccc1F"], "ccd_codes": ["KER"]}, "8oqs__1__1.C_1.D__1.OA": {"sequences": {"1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS"}, "smiles": ["O=S(=O)(O)c1ccc(-c2ccccc2)cc1", "O=S(=O)(O)c1ccc(-c2ccccc2)cc1"], "ccd_codes": ["VWZ", "VWZ"]}, "7au4__1__1.A_2.A__2.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1N[C@]2(CCc3cc(Cl)ccc32)C(=O)N1Cc1ccon1"], "ccd_codes": ["RY5"]}, "5sju__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(NC1=NC(CN2CCCCC2)CS1)c1nc(C2CC2)cnc1Nc1cncnc1"], "ccd_codes": ["K4U"]}, "7ue0__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mg+2]", "[H]/N=C(/N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MG", "MWX", "HSR-HSR"]}, "7pi1__1__1.A__1.F": {"sequences": {"1.A": "MAHHHHHHSSGLEVLFQGPMAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "7gey__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1n[nH]cc1CC(=O)Nc1cccc(Cl)c1"], "ccd_codes": ["NYR"]}, "8iqn__1__1.A__1.B": {"sequences": {"1.A": "DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSGDSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG"}, "smiles": ["C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]12"], "ccd_codes": ["SRF"]}, "7ee5__1__1.A__1.H": {"sequences": {"1.A": "AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCKVDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRELIAITTCSSSSYCMGPTVTNLESD", "1.B": "AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCKVDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRELIAITTCSSSSYCMGPTVTNLESD", "1.C": "AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCKVDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRELIAITTCSSSSYCMGPTVTNLESD", "1.D": "AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCKVDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRELIAITTCSSSSYCMGPTVTNLESD", "1.E": "AMADYDTYVSNVQINNLSYGVYTSGGKETQFFCIGLKHGSEAISINAMCKVDVYGNHKQGFDNMLNTAKYYYTTGGDVRIYYKENVWRDPDFKSAFSSRELIAITTCSSSSYCMGPTVTNLESD"}, "smiles": ["O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O"], "ccd_codes": ["NGC"]}, "7gl2__1__1.A_1.B__1.H_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1", "CS(C)=O"], "ccd_codes": ["R43", "DMS"]}, "8aqf__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGENLYFQGMPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP"}, "smiles": ["CCC(F)(F)C(=O)C[S@@](=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl"], "ccd_codes": ["NUX"]}, "8pqa__1__1.A__1.C": {"sequences": {"1.A": "GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH"}, "smiles": ["Cn1cc(-c2cc3c(N4CCN(c5ncccn5)CC4)ncnn3c2)cn1"], "ccd_codes": ["98A"]}, "7jhq__1__2.D__2.Q": {"sequences": {"2.D": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP", "1.A": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1", "[Na+]", "OCCO", "O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1"], "ccd_codes": ["VAJ", "NA", "EDO", "VAJ"]}, "8im3__1__2.C__2.K_2.L": {"sequences": {"2.C": "MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM", "1.A": "MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM"}, "smiles": ["[Co+2]", "CCN1c2ccc(C(=O)c3cnn(C)c3O)cc2N(CC)S1(=O)=O", "[Co+2]", "CCN1c2ccc(C(=O)c3cnn(C)c3O)cc2N(CC)S1(=O)=O"], "ccd_codes": ["CO", "92U", "CO", "92U"]}, "7vl2__1__1.A__1.C": {"sequences": {"1.A": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK", "1.B": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK"}, "smiles": ["CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["BW3"]}, "7znw__1__1.B__1.E_1.F": {"sequences": {"1.B": "SQDIVDFSQHPWKAPGPNDLRSPCPGLNTLANHGFLPRNGRNITIPMIVQAGFDGYNVQPDILILAAKVGLLTSPEPDTFTLDDLKLHGTIEHDASLSREDFALGDNLHFNEAIFNTLANSNPGSDVYNITSAGQVLKDRLADSLARNPNVTNTGKEFTIRTLESAFYLSVMGNATTGEAPKNFVQIFFREERLPIEEGWKRSTTPITSDTLNPIAGQISEASNWKPNPDQCPWIVLSPNL", "1.A": "SQDIVDFSQHPWKAPGPNDLRSPCPGLNTLANHGFLPRNGRNITIPMIVQAGFDGYNVQPDILILAAKVGLLTSPEPDTFTLDDLKLHGTIEHDASLSREDFALGDNLHFNEAIFNTLANSNPGSDVYNITSAGQVLKDRLADSLARNPNVTNTGKEFTIRTLESAFYLSVMGNATTGEAPKNFVQIFFREERLPIEEGWKRSTTPITSDTLNPIAGQISEASNWKPNPDQCPWIVLSPNL"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[Mg+2]", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[Mg+2]"], "ccd_codes": ["HEM", "MG", "HEM", "MG"]}, "8gyj__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "MSKLAAFGGPPAVPRDRRHVEWPLVEDEDRKAVIDALDGARLVSNSDGENPVSTLEEQWAGRFGFGHCVAVSTGTAALSLALAALGVGPGDEVIVPALSFIATGLAPVHQMAVPVFADVDPVTFNLDPDDVERRITGRTAAIIPVHLHGAPADMDRITAIARRHGLAVIEDAAQAPGATHRGRPVGGIGDAGAFSLQATKNIPTCGEGGLLVTGNAELAESVRRGRQFGEVIESGRERDYVSYGLGWNHKMNALQAAFTSAQLTRFDDYESARQRNVAAFLARLAELPGLRVPTAAPDTTHAWHILRFRFDPAAFGLDGVRPQALRSALRRLLRAEGVPMSQYQLMPLPDQKVFVDRVGFGGGYPWTVTGATGPAAGEDHPVARAVIADSLTLQKRHLHPESGELLHLYADAFEKVWANPDMVATLAGAASGGHHHHHH", "1.B": "MSKLAAFGGPPAVPRDRRHVEWPLVEDEDRKAVIDALDGARLVSNSDGENPVSTLEEQWAGRFGFGHCVAVSTGTAALSLALAALGVGPGDEVIVPALSFIATGLAPVHQMAVPVFADVDPVTFNLDPDDVERRITGRTAAIIPVHLHGAPADMDRITAIARRHGLAVIEDAAQAPGATHRGRPVGGIGDAGAFSLQATKNIPTCGEGGLLVTGNAELAESVRRGRQFGEVIESGRERDYVSYGLGWNHKMNALQAAFTSAQLTRFDDYESARQRNVAAFLARLAELPGLRVPTAAPDTTHAWHILRFRFDPAAFGLDGVRPQALRSALRRLLRAEGVPMSQYQLMPLPDQKVFVDRVGFGGGYPWTVTGATGPAAGEDHPVARAVIADSLTLQKRHLHPESGELLHLYADAFEKVWANPDMVATLAGAASGGHHHHHH"}, "smiles": ["c1c[nH+]c[nH]1", "CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["IMD", "KKX"]}, "7gnf__1__1.A_1.B__1.P_1.R": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["RWT", "DMS"]}, "7maq__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPFVTIKIGGQLKEALLDTGADDTIFEEMNLPGRWKPIMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPINVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPFVTIKIGGQLKEALLDTGADDTIFEEMNLPGRWKPIMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPINVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1"], "ccd_codes": ["017"]}, "7umo__1__1.A__1.G_1.I": {"sequences": {"1.A": "MGSSHHHHHHSSKQPIGPEDVLGLQRITGDYLCSPEENIYKIDFVRFKIRDMDSGTVLFEIKKPPVSERLPINRRDLDPNAGRFVRYQFTPAFLRLRQVGATVEFTVGDKPVNNFRMIERHYFRNQLLKSFDFHFGFCIPSSKNTCEHIYDFPPLSEELISEMIRHPYETQSDSFYFVDDRLVMHNKADYSYSGTP"}, "smiles": ["O=C(Nc1cc(Cl)c(Cl)cn1)C12CC3CC(CC(C3)C1)C2", "OCC(O)CO"], "ccd_codes": ["NT6", "CRY"]}, "8dq8__1__1.B__1.F_1.G": {"sequences": {"1.B": "GFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQEIELGGTWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGIVESISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKTLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTETHYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIITAGVVVMTVPLNTYKHIDFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLGRVFAFADEQQPLNWVQTRDYSDELGTILSITIARKETIDVNDRDAVTREVQKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRIVFAGAETSNGWHASIDGAVESGLRAGREVKQLLS", "1.A": "GFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQEIELGGTWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGIVESISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKTLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTETHYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIITAGVVVMTVPLNTYKHIDFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLGRVFAFADEQQPLNWVQTRDYSDELGTILSITIARKETIDVNDRDAVTREVQKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRIVFAGAETSNGWHASIDGAVESGLRAGREVKQLLS"}, "smiles": ["CN1CCC[C@H]1c1cccnc1", "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2", "CN1CCC[C@H]1c1cccnc1", "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2"], "ccd_codes": ["NCT", "FDA", "NCT", "FDA"]}, "7ed1__1__1.A_1.B__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "TDSLLSLVLPDRVASAEVYDDPPGLSPLPEEEPLIARSVAKRRNEFVTVRYCARQALGELGVGPVPILKGDKGEPCWPDGVVGSLTHCQGFRGAVVGRSTDVRSVGIDAEPHDVLPNGVLDAITLPIERAELRGLPGDLHWDRILFCAKEATYKAWYPLTHRWLGFEDAHITFEVDGSGTAGSFRSRILIDPVAEHGPPLTALDGRWSVRDGLAVTAIVLLEH", "1.B": "TDSLLSLVLPDRVASAEVYDDPPGLSPLPEEEPLIARSVAKRRNEFVTVRYCARQALGELGVGPVPILKGDKGEPCWPDGVVGSLTHCQGFRGAVVGRSTDVRSVGIDAEPHDVLPNGVLDAITLPIERAELRGLPGDLHWDRILFCAKEATYKAWYPLTHRWLGFEDAHITFEVDGSGTAGSFRSRILIDPVAEHGPPLTALDGRWSVRDGLAVTAIVLLEH"}, "smiles": ["CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "OCCOCCOCCOCCOCCO", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["COA", "1PE", "MG", "MG"]}, "8f1z__1__1.A__1.B": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)(C)OC)[nH]c2c1C(=O)NCC2"], "ccd_codes": ["X9B"]}, "8adj__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSKSPDGGISEIETEEEPENLANSLDDSWRGVSMEAIHRNRQPFELENLPPVTAGNLHRVMYQLPIRETPPRPYKSPGKWDSEHVRLPCAPESKYPRENPDGSTTIDFRWEMIERALLQPIKTCEELQAAIISYNTTYRDQWHFRALHQLLDEELDESETRVFFEDLLPRIIRLALRLPDLIQSPVPLLKHHKNASLSLSQQQISCLLANAFLCTFPRRNTLKRKSEYSTFPDINFNRLYQSTGPAVLEKLKCIMHYFRRVCPTERDASNVPTGVVTFVRRSGLPEHLIDWSQSAAPLGDVPLHVDAEGTIEDEGIGLLQVDFANKYLGGGVLGHGCVQEEIRFVICPELLVGKLFTECLRPFEALVMLGAERYSNYTGYAGSFEWSGNFEDSTPRDSSGRRQTAIVAIDALHFAQSHHQYREDLMERELNKAYIGFVHWMVTPPPGVATGNWGCGAFGGDSYLKALLQLMVCAQLGRPLAYYTFGNVEFRDDFHEMWLLFRNDGTTVQQLWSILRSYSRLIKEKSSKEPRENKASKKKLYDFIKEELKKVRDVPGEG"}, "smiles": ["Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1"], "ccd_codes": ["LQX"]}, "7gn0__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1"], "ccd_codes": ["RRD"]}, "8fgf__1__1.A_1.B__1.C_1.D_1.E": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVO"]}, "7eyu__1__1.A_1.B__1.C_1.D_1.E": {"sequences": {"1.A": "MPQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNWNPGPKYNHDIKTVGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEGNLEDATGLKSVAAKLAAALEHHHHHH", "1.B": "MPQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNWNPGPKYNHDIKTVGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEGNLEDATGLKSVAAKLAAALEHHHHHH"}, "smiles": ["O=C(O)CNC(=O)C(=O)O", "CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@@](C)(C[C@@H]23)C4=O", "[Fe+2]"], "ccd_codes": ["OGA", "0CC", "FE2"]}, "8c6f__1__1.A__1.B_1.C": {"sequences": {"1.A": "RSTLVHWFRKGLRLHDNPALSHIFTAANAAPGRYFVRPIFILDPGILDWMQVGANRWRFLQQTLEDLDNQLRKLNSRLFVVRGKPAEVFPRIFKSWRVEMLTFETDIEPYSVTRDAAVQKLAKAEGVRVETHCSHTIYNPELVIAKNLGKAPITYQKFLGIVEQLKVPKVLGVPEKLKNMPTPPKDEVEQKDSAAYDCPTMKQLVKRPEELGPNKFPGGETEALRRMEESLKDEIWVARFEKPNTAPNSLEPSTTVLSPYLKFGCLSARLFNQKLKEIIKRQPKHSQPPVSLIGQLMWREFYYTVAAAEPNFDRMLGNVYCMQIPWQEHPDHLEAWTHGRTGYPFIDAIMRQLRQEGWIHHLARHAVACFLTRGDLWISWEEGQRVFEQLLLDQDWALNAGNWMWLSASAFFHQYFRVYSPVAFGKKTDPQGHYIRKYVPELSKYPAGCIYEPWKASLVDQRAYGCVLGTDYPHRIVKHEVVHKENIKRMGAAYKVNREV"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FAD", "CRY"]}, "8v9p__1__1.C_1.D__1.M": {"sequences": {"1.C": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.D": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.A": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.B": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE"}, "smiles": ["CC1=C(O)/C(=C\\N=C(/C[C@@]2(O)C(=O)Nc3ccccc32)C(=O)O)C(COP(=O)(O)O)=CN1", "CC1=C(O)/C(=C\\N=C(/C[C@@]2(O)C(=O)Nc3ccccc32)C(=O)O)C(COP(=O)(O)O)=CN1"], "ccd_codes": ["YQK", "YQK"]}, "8azi__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)O1"], "ccd_codes": ["OHR"]}, "7a9g__1__1.A_1.B__1.O_1.P": {"sequences": {"1.A": "MKHHHHHHPMSDYDIPTTENLYFQGAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLATLRLQPAYEQALETGRDLVRAVPLVGGLWFRFLHSVKAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD", "1.B": "MKHHHHHHPMSDYDIPTTENLYFQGAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLATLRLQPAYEQALETGRDLVRAVPLVGGLWFRFLHSVKAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD"}, "smiles": ["CC(=O)c1sc(CCO[P@@](=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N", "[Mg+2]"], "ccd_codes": ["HTL", "MG"]}, "8he8__1__1.A__1.D_1.E": {"sequences": {"1.A": "ESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQ"}, "smiles": ["OCC(O)CO", "CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O"], "ccd_codes": ["CRY", "1WI"]}, "7uyf__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cc1cc(N)nc2cccnc12", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["PUI", "MTA"]}, "7ujy__1__1.B__1.F": {"sequences": {"1.B": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS", "1.A": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS"}, "smiles": ["C[C@@H]1CCCN1CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1"], "ccd_codes": ["RL4"]}, "7x9l__1__1.A__1.C_1.E_1.F": {"sequences": {"1.A": "MKKLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPGEWMSLVGLNADDFPPANEPVIAKLKRL"}, "smiles": ["Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", "[Mn+2]", "[Na+]"], "ccd_codes": ["8OG", "MN", "NA"]}, "8r3s__1__1.A_1.B__1.K_1.L": {"sequences": {"1.A": "MFNEKDQLAVDTLRALSIDTIEKANSGHPGLPMGAAPMAYTLWTRHLNFNPQSKDYFNRDRFVLSAGHGSALLYSLLHVSGSLELEELKQFRQWGSKTPGHPEYRHTDGVEVTTGPLGQGFAMSVGLALAEDHLAGKFNKEGYNVVDHYTYVLASDGDLMEGISHEAASFAGHNKLSKLVVLYDSNDISLDGELNKAFSENTKARFEAYGWNYLLVKDGNDLEEIDKAITTAKSQEGPTIIEVKTTIGFGSPNKAGTNGVHGAPLGEVERKLTFENYGLDPEKRFNVSEEVYEIFQNTMLKRANEDESQWNSLLEKYAETYPELAEEFKLAISGKLPKNYKDELPRFELGHNGASRADSGTVIQAISKTVPSFFGGSADLAGSNKSNVNDATDYSSETPEGKNVWFGVREFAMGAAVNGMAAHGGLHPYGATFFVFSDYLKPALRLSSIMGLNATFIFTHDSIAVGEDGPTHEPIEQLAGLRAIPNMNVIRPADGNETRVAWEVALESESTPTSLVLTRQNLPVLDVPEDVVEEGVRKGAYTVYGSEETPEFLLLASGSEVSLAVEAAKDLEKQGKSVRVVSMPNWNAFEQQSEEYKESVIPSSVTKRVAIEMASPLGWHKYVGTAGKVIAIDGFGASAPGDLVVEKYGFTKENILNQVMSLENLYFQGLEHHHHHH", "1.B": "MFNEKDQLAVDTLRALSIDTIEKANSGHPGLPMGAAPMAYTLWTRHLNFNPQSKDYFNRDRFVLSAGHGSALLYSLLHVSGSLELEELKQFRQWGSKTPGHPEYRHTDGVEVTTGPLGQGFAMSVGLALAEDHLAGKFNKEGYNVVDHYTYVLASDGDLMEGISHEAASFAGHNKLSKLVVLYDSNDISLDGELNKAFSENTKARFEAYGWNYLLVKDGNDLEEIDKAITTAKSQEGPTIIEVKTTIGFGSPNKAGTNGVHGAPLGEVERKLTFENYGLDPEKRFNVSEEVYEIFQNTMLKRANEDESQWNSLLEKYAETYPELAEEFKLAISGKLPKNYKDELPRFELGHNGASRADSGTVIQAISKTVPSFFGGSADLAGSNKSNVNDATDYSSETPEGKNVWFGVREFAMGAAVNGMAAHGGLHPYGATFFVFSDYLKPALRLSSIMGLNATFIFTHDSIAVGEDGPTHEPIEQLAGLRAIPNMNVIRPADGNETRVAWEVALESESTPTSLVLTRQNLPVLDVPEDVVEEGVRKGAYTVYGSEETPEFLLLASGSEVSLAVEAAKDLEKQGKSVRVVSMPNWNAFEQQSEEYKESVIPSSVTKRVAIEMASPLGWHKYVGTAGKVIAIDGFGASAPGDLVVEKYGFTKENILNQVMSLENLYFQGLEHHHHHH"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]"], "ccd_codes": ["TPP", "MG"]}, "8cbh__1__1.A__1.C": {"sequences": {"1.A": "GMTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL"}, "smiles": ["Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)[nH]nc5n4)C[C@@H]32)n1"], "ccd_codes": ["U70"]}, "8cqv__1__1.A_1.B__1.K_1.P": {"sequences": {"1.A": "GPMERTFSEALKNRRTYYSITDQSPIPDQEIECIINLAVRHVPSAFNSQSTRVVLLLGKSHKKLWNIVKDALRKIVPGEAFAKTEEKIDNSFACGYGTVLFFEDQKVVKGLQEAFPSYQENFPGWSLQTSAMHQLAVWVMLEDVGFGASLQHYNPLIDDEVRRAWNLPAHWHLIAEMPFGVPVNKPGEKEFQPLEERIKVFK", "1.B": "GPMERTFSEALKNRRTYYSITDQSPIPDQEIECIINLAVRHVPSAFNSQSTRVVLLLGKSHKKLWNIVKDALRKIVPGEAFAKTEEKIDNSFACGYGTVLFFEDQKVVKGLQEAFPSYQENFPGWSLQTSAMHQLAVWVMLEDVGFGASLQHYNPLIDDEVRRAWNLPAHWHLIAEMPFGVPVNKPGEKEFQPLEERIKVFK"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCCOCCO"], "ccd_codes": ["FMN", "PEG"]}, "7sxg__1__1.A__1.C": {"sequences": {"1.A": "VVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHL", "1.B": "LLPQKFAEELIHRLEAVQ"}, "smiles": ["CCC1(c2cccc(-c3c(F)cncc3OC)c2)C2=C(Nc3n[nH]cc31)[C@H](F)C(C)(C)C[C@H]2O"], "ccd_codes": ["D1E"]}, "7nwc__1__1.A_1.B__1.G": {"sequences": {"1.A": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS", "1.B": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS"}, "smiles": ["COc1cc(OC)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Cl"], "ccd_codes": ["UTQ"]}, "7gho__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12"], "ccd_codes": ["DMS", "QC3"]}, "7w6z__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTDFLYSIFGLLILLGVLVTFHEWGHYWVAKKLGVKALRFSVGFGKPIWGRTNKHGTEFVIAPIPLGGYVRFVDEREGEVAEADLPFAFNRQQVWKRILIVLAGPMANFLLAIVVYAAVYMMGIAVGKPFVTNVLPNTVAAQANFPENSEILSVDGVQVKSLEDAIFAFVDHIDDDKTIKVVVKPLNQEPTTVVLDVSQWQEPDEGTIFDSLGLGFGRVNGEPSLGLVAKDSPAEKGGLKVGDTVVSVNGESISLWSEFVSFIENNPGKPLELIVARDGYQQPLVVTPEANERDRTIGYLGISPAFQGYNVINYGFFESFGKGAEQTWVMVERIGSFLGKLITGKLSIKNLGGPVGIAQGAGQTAQAGMVAFLLYLAMISVNLGFVNLLPIPMLDGGHLMYYLVELVRGKPVSEKIMELGMRVGIILVLTIMAIALFFDINRINQLESSGENLYFQ"}, "smiles": ["[Zn+2]", "CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO"], "ccd_codes": ["ZN2", "BAT"]}, "8dui__1__1.A__1.C": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CN(C)CCOc1ccc([C@@H]2c3ccc(O)cc3CC3(CC3)N2C(=O)c2ccccc2)cc1"], "ccd_codes": ["TVX"]}, "8fcd__1__1.A_1.B__1.C": {"sequences": {"1.A": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL", "1.B": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETF"}, "smiles": ["Cc1cc(/C=C/C#N)cc(C)c1N1CC(=O)Nc2cnc(Nc3ccc(C#N)cc3)nc21"], "ccd_codes": ["ZJ2"]}, "8i34__1__1.A_1.B__1.U_1.V": {"sequences": {"1.A": "MKQLLIFALIAAIASAVPTCKETPPQWSGDLFDWTIGVGAKIVLRIATVNYDRDSESIKITDVDRNPGPKQTELLLYKSNTRYLVVGSDCTKGTTQGEFPSFGAHEGSQRDGNLILGAQPPNPGVGVDIFEGSTEREAFYGEYIPIGEGKQCVPAIESTASLLPLALRTAQYGNITTTLPTDPFSIPPECTHLVTN", "1.B": "MKCLLIIALIASVAAIAQSQAPTCTDIPETWNGMVFENLIRDGKKSVRRSNTSYDKGSESIKSVDIKSTGGPLRTELLLYKTKTRYVVVNGNCTKSTLEGDFPNFGVAAGSSSAGATYLGSSMPNLGLLVNLFYGTDERKRYFFNEYAPIGSGSTCIPVMVTYATLEPLELGYLQYGNITTTLPTDAFSVPPECNT"}, "smiles": ["CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1", "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O"], "ccd_codes": ["O1U", "AXT"]}, "7bc1__1__2.A_3.A__3.B_3.C": {"sequences": {"2.A": "MGSSHHHHHHSSGLEVLFQGPAMQRIALSDKLELSRIVYGMWRIGDDADTSPAHVQAKIEACLAQGITTMDQADIYGGYTAEAILGGGLKAAPGLRDKIEIVTKCGIVAPAGRHSSARVKHYDTTAGHINVSVEASLRDMGTDHVDLLLIHRPDPLIDAEETGKALDALVASGKVKAVGVSNFRPWDFSLLQSAMSNRLVTNQIEMSLLATDTFTNGDLAYLQEKRVSPMAWSPLGGGSLFSGAYGGTMAALQRIGKEQGVDATAVAIAWLLRHPAKIVPVLGTNNLERIRTAADALRVTMDRQTWFELYTLAIGKEVA", "3.A": "MGSSHHHHHHSSGLEVLFQGPAMQRIALSDKLELSRIVYGMWRIGDDADTSPAHVQAKIEACLAQGITTMDQADIYGGYTAEAILGGGLKAAPGLRDKIEIVTKCGIVAPAGRHSSARVKHYDTTAGHINVSVEASLRDMGTDHVDLLLIHRPDPLIDAEETGKALDALVASGKVKAVGVSNFRPWDFSLLQSAMSNRLVTNQIEMSLLATDTFTNGDLAYLQEKRVSPMAWSPLGGGSLFSGAYGGTMAALQRIGKEQGVDATAVAIAWLLRHPAKIVPVLGTNNLERIRTAADALRVTMDRQTWFELYTLAIGKEVA", "1.A": "MGSSHHHHHHSSGLEVLFQGPAMQRIALSDKLELSRIVYGMWRIGDDADTSPAHVQAKIEACLAQGITTMDQADIYGGYTAEAILGGGLKAAPGLRDKIEIVTKCGIVAPAGRHSSARVKHYDTTAGHINVSVEASLRDMGTDHVDLLLIHRPDPLIDAEETGKALDALVASGKVKAVGVSNFRPWDFSLLQSAMSNRLVTNQIEMSLLATDTFTNGDLAYLQEKRVSPMAWSPLGGGSLFSGAYGGTMAALQRIGKEQGVDATAVAIAWLLRHPAKIVPVLGTNNLERIRTAADALRVTMDRQTWFELYTLAIGKEVA"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["NAP", "AGC", "NAP", "AGC", "NAP", "AGC"]}, "7le5__1__1.A_1.B__1.H": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2"], "ccd_codes": ["K2E"]}, "7zi0__1__1.A__1.C": {"sequences": {"1.A": "SSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGFVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLSKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQGTETSQVAPA"}, "smiles": ["CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1"], "ccd_codes": ["V0S"]}, "8tti__1__1.A__1.E": {"sequences": {"1.A": "MDNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPAIGRIGVGEATVPNLQRVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHFYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPKWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGFITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDEATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHFYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRFEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKDKQRELVETLPSNLEFLRSLHGK"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "8f9j__1__1.A__1.B_1.C": {"sequences": {"1.A": "MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKAGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCCN=O"], "ccd_codes": ["HEM", "XEM"]}, "7p5p__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1"], "ccd_codes": ["5RB"]}, "7b3p__1__1.A__1.G": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=c1[nH]nc2ccc(Sc3ccc(Cl)cc3)nn12"], "ccd_codes": ["SUQ"]}, "7dcw__1__1.A_1.B__1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["ADN"]}, "8ttz__1__2.B__2.GA": {"sequences": {"2.B": "RSPWARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTLTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLAKEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRIRGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVIDLSVNKISPSGDSSEVGFCSNARTSVESYEPQVLEQLYYFRYDKYARSCRFKNKEASFTSVQESCYKYGQTLDLSKNSIFFIKSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGPGAHKGQSVISLDLYTCELDLTN", "1.A": "RSPWARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTLTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLAKEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRIRGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVIDLSVNKISPSGDSSEVGFCSNARTSVESYEPQVLEQLYYFRYDKYARSCRFKNKEASFTSVQESCYKYGQTLDLSKNSIFFIKSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGPGAHKGQSVISLDLYTCELDLTN"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "O=S(=O)([O-])[O-]", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12"], "ccd_codes": ["HSR", "SO4", "HSR-HSR", "HSR", "HSR", "HSR", "HSR-HSR", "HSR-HSR", "QCX"]}, "5skt__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc(N2CCCC2)c2ccc(OCC3CC3)cc2n1"], "ccd_codes": ["KIY"]}, "8jrl__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMKDERAPLSYPFNEAVALDVDPLYAKLRAEEPVVRVSCPFGEDAWLVTSHADMKTILADPRFSRALAAEHDESRLTPLPIHTSILGMDSPDHTRLRRLLAKVFTMRRVELLRPRIEQEADRLIDALIAEGPPGDLMEGFAVPFAGTVVCDLLGVPFEDREQFRGWLDAFSATTVMTEEEIEADTERLHGYIAQLMVRRRAEPQDDLISAMVKASDEEEKLSEKELVELASVLLIAGHETVSSQLIDSLHVLFTHPEQLRLLKDRPELMPGTVEELMRFVPLISHVTFARYATEDVELSGTLVRAGESVLPAIPSANRDESVFENADRFDLTREHNPHLGFGYGIHRCLGAPLARLEMQVALDSLLRRLPELRCAVPAESLEWKDGMQVRSLLELPVLW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)[C@H](S)C(=O)N[C@H](CO)Cc1c[nH]c2cccc(F)c12"], "ccd_codes": ["HEM", "V3X"]}, "7vwe__1__1.A__1.D": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.B": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F", "CCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F"], "ccd_codes": ["B7G", "B7G", "81O", "81O"]}, "7exu__1__1.A__1.C": {"sequences": {"1.A": "MNVTITSPFWKRRRDQIVESVIPYQWGVMNDEIDTTVPDDPAGNQLADSKSHAVANLKVAAGELDDEFHGMVFQDSDVYKWLEEAAYALAYHPDPELKALCDRTVDLIARAQQSDGYLDTPYQIKSGVWADRPRFSLIQQSHEMYVMGHYIEAAVAYHQVTGNEQALEVAKKMADCLDANFGPEEGKIHGADGHPEIELALAKLYEETGEKRYLTLSQYLIDVRGQDPQFYAKQLKAMNGDNIFHDLGFYKPTYFQAAEPVRDQQTADGHAVRVGYLCTGVAHVGRLLGDQGLIDTAKRFWKNIVTRRMYVTGAIGSTHVGQSFTYDYDLPNDTMYGETCASVAMSMFAQQMLDLEPKGEYADVLEKELFNGSIAGISLDGKQYYYVNALETTPDGLDNPDRHHVLSHRVDWFGCACCPANIARLIASVDRYIYTERDGGKTVLSHQFIANTAEFASGLTVEQRSNFPWDGHVEYTVSLPASATDSSVRFGLRIPGWSRGSYTLTVNGKPAVGSLEDGFVYLVVNAGDTLEIALELDMSVKFVRANSRVRSDAGQVAVMRGPLVYCAEQVDNPGDLWNYRLADGVTGADAAVAFQADLLGGVDTVDLPAVREHADEDDAPLYVDADEPRAGEPATLRLVPYYSWANREIGEMRVFQRRAAALEHHHHHH", "2.A": "MNVTITSPFWKRRRDQIVESVIPYQWGVMNDEIDTTVPDDPAGNQLADSKSHAVANLKVAAGELDDEFHGMVFQDSDVYKWLEEAAYALAYHPDPELKALCDRTVDLIARAQQSDGYLDTPYQIKSGVWADRPRFSLIQQSHEMYVMGHYIEAAVAYHQVTGNEQALEVAKKMADCLDANFGPEEGKIHGADGHPEIELALAKLYEETGEKRYLTLSQYLIDVRGQDPQFYAKQLKAMNGDNIFHDLGFYKPTYFQAAEPVRDQQTADGHAVRVGYLCTGVAHVGRLLGDQGLIDTAKRFWKNIVTRRMYVTGAIGSTHVGQSFTYDYDLPNDTMYGETCASVAMSMFAQQMLDLEPKGEYADVLEKELFNGSIAGISLDGKQYYYVNALETTPDGLDNPDRHHVLSHRVDWFGCACCPANIARLIASVDRYIYTERDGGKTVLSHQFIANTAEFASGLTVEQRSNFPWDGHVEYTVSLPASATDSSVRFGLRIPGWSRGSYTLTVNGKPAVGSLEDGFVYLVVNAGDTLEIALELDMSVKFVRANSRVRSDAGQVAVMRGPLVYCAEQVDNPGDLWNYRLADGVTGADAAVAFQADLLGGVDTVDLPAVREHADEDDAPLYVDADEPRAGEPATLRLVPYYSWANREIGEMRVFQRRAAALEHHHHHH"}, "smiles": ["O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1", "O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1"], "ccd_codes": ["07Y", "07Y"]}, "7szb__1__1.A__1.E": {"sequences": {"1.A": "GPMAAARATTPADGEEPAPEAEALAAARERSSRFLSGLELVKQGAEARVFRGRFQGRAAVIKHRFPKGYRHPALEARLGRRRTVQEARALLRCRRAGISAPVVFFVDYASNCLYMEEIEGSVTVRDYIQSTMETEKTPQGLSNLAKTIGQVLARMHDEDLIHGDLTTSNMLLKPPLEQLNIVLIDFGLSFISALPEDKGVDLYVLEKAFLSTHPNTETVFEAFLKSYSTSSKKARPVLKKLDEVRLRGRKRSMVG", "1.B": "GPHMQLTHQLDLFPECRVTLLLFKDVKNAGDLRRKAMEGTIDGSLINPTVIVDPFQILVAANKAVHLYKLGKMKTRTLSTEIIFNLSPNNNISEALKKFGISANDTSILIVYIEEGEKQINQEYLISQVEGHQVSLKNLPEIMNITEVKKIYKLSSQEESIGTLLDAIICRMSTKDVL"}, "smiles": ["Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O"], "ccd_codes": ["DQ4"]}, "8fic__1__1.A__1.B_1.C": {"sequences": {"1.A": "MAHHHHHHGSTQEHSTPSATDYRDAFAALAAPENNSNPYEYMRWLREHDPVHRSASGIFLLSRHADIYWALKATGDTFRGPSAGDLARLFPRAAISRSLNLLASTLAMKEPPTHTRLRRLISRDFTVRQIDSLRPSIVQVTQTRLGNIASSLEKGHVVNLHEVFSVVLPMLIFAELFGMTQADIFELAASIRTILEGLNPHASDEQLAASDAASLEVERYFEGLIEKKRREPQSDLVSVLVSTHDDDDDKLSDTELISMLWGILLGGFATTAAMIDHAILDMLAFPEQRRWLEGDAASVKAFIEEVLRYDAPAMFSSIPRIAQYDITIGDVTIPEGADVRVLLASGNRDPAAFPDPDRFDPSRFHGTAPGMSTYGHVLLSFGHGIHFCLGAQLARVQLAECLPVINARFPHLVLAGDPVREPSAFLRTFRSLPVRLDTSGR"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3"], "ccd_codes": ["HEM", "NE4"]}, "7erb__1__1.A__1.E_1.F": {"sequences": {"1.A": "MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ", "1.B": "MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1"], "ccd_codes": ["NAP", "JBF"]}, "8pj0__1__1.A_1.B__1.V": {"sequences": {"1.A": "SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA", "1.B": "SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA"}, "smiles": ["Cc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C"], "ccd_codes": ["ZHX"]}, "7gdj__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1cnncc1NC(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["M50"]}, "7vqt__1__1.A__1.G_1.H": {"sequences": {"1.A": "GPLGSHMSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAM"}, "smiles": ["O=CCCc1cc(F)cc(F)c1OCc1ccnc(F)c1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["7UW", "FAD"]}, "8bl0__1__1.A__1.C_1.E": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "NS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4F)s3)CC2)c1"], "ccd_codes": ["AR6", "QTI"]}, "8j40__1__1.A_2.A__1.D": {"sequences": {"1.A": "MKNYFNSPFKGELLSEQVKNPNIRVGRYSYYSGYYHGHSFDECARYLLPDREDVDKLIIGSFCSIGSGASFIMAGNQGHQHDWASSFPFFYMQEEPAFSRALDAFQRAGDTVIGNDVWIGSEAMIMPGIKIGDGAVIGSRSLVTKDVEPYAIIGGNPAKQIKKRFSDEEISLLMEMEWWNWPLDKIKTAMPLLCSSNIFGLHKYWREFAVLEHHHHHH", "2.A": "MKNYFNSPFKGELLSEQVKNPNIRVGRYSYYSGYYHGHSFDECARYLLPDREDVDKLIIGSFCSIGSGASFIMAGNQGHQHDWASSFPFFYMQEEPAFSRALDAFQRAGDTVIGNDVWIGSEAMIMPGIKIGDGAVIGSRSLVTKDVEPYAIIGGNPAKQIKKRFSDEEISLLMEMEWWNWPLDKIKTAMPLLCSSNIFGLHKYWREFAVLEHHHHHH", "3.A": "MKNYFNSPFKGELLSEQVKNPNIRVGRYSYYSGYYHGHSFDECARYLLPDREDVDKLIIGSFCSIGSGASFIMAGNQGHQHDWASSFPFFYMQEEPAFSRALDAFQRAGDTVIGNDVWIGSEAMIMPGIKIGDGAVIGSRSLVTKDVEPYAIIGGNPAKQIKKRFSDEEISLLMEMEWWNWPLDKIKTAMPLLCSSNIFGLHKYWREFAVLEHHHHHH"}, "smiles": ["O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl", "O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl", "O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl"], "ccd_codes": ["CLM", "CLM", "CLM"]}, "8a34__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV", "1.B": "GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV"}, "smiles": ["O=c1[nH]cc(-c2ccccc2-c2ccccc2)c(=O)[nH]1", "CC(=O)[O-]", "O=c1[nH]cc(-c2ccccc2-c2ccccc2)c(=O)[nH]1"], "ccd_codes": ["KYI", "ACT", "KYI"]}, "8jub__1__1.A_1.B_1.D__1.E": {"sequences": {"1.A": "MGHHHHHHGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLG", "1.B": "MGHHHHHHGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLG", "1.D": "MGHHHHHHGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLG", "1.C": "MGHHHHHHGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLG"}, "smiles": ["O=C(Cc1cccc(C(=O)O)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1", "O=C(Cc1cccc(C(=O)O)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1"], "ccd_codes": ["V4I", "V4I"]}, "8con__1__1.A_2.A__2.D_2.J": {"sequences": {"1.A": "MSTTGQIIRCKAAVAWEAGKPLVIEEVEVAPPQKHEVRIKILFTSLCHTDVYFWEAKGQTPLFPRIFGHEAGGIVESVGEGVTDLQPGDHVLPIFTGECGECRHCHSEESNMCDLLRINTERGGMIHDGESRFSINGKPIYHFLGTSTFSEYTVVHSGQVAKINPDAPLDKVCIVSCGLSTGLGATLNVAKPKKGQSVAIFGLGAVGLGAAEGARIAGASRIIGVDFNSKRFDQAKEFGVTECVNPKDHDKPIQQVIAEMTDGGVDRSVECTGSVQAMIQAFECVHDGWGVAVLVGVPSKDDAFKTHPMNFLNERTLKGTFFGNYKPKTDIPGVVEKYMNKELELEKFITHTVPFSEINKAFDYMLKGESIRCIITMGA", "2.A": "MSTTGQIIRCKAAVAWEAGKPLVIEEVEVAPPQKHEVRIKILFTSLCHTDVYFWEAKGQTPLFPRIFGHEAGGIVESVGEGVTDLQPGDHVLPIFTGECGECRHCHSEESNMCDLLRINTERGGMIHDGESRFSINGKPIYHFLGTSTFSEYTVVHSGQVAKINPDAPLDKVCIVSCGLSTGLGATLNVAKPKKGQSVAIFGLGAVGLGAAEGARIAGASRIIGVDFNSKRFDQAKEFGVTECVNPKDHDKPIQQVIAEMTDGGVDRSVECTGSVQAMIQAFECVHDGWGVAVLVGVPSKDDAFKTHPMNFLNERTLKGTFFGNYKPKTDIPGVVEKYMNKELELEKFITHTVPFSEINKAFDYMLKGESIRCIITMGA"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "OCCOCCOCCOCCO"], "ccd_codes": ["NAI", "PG4"]}, "8jdv__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mn+2]", "CCCCC(=O)C(=O)O"], "ccd_codes": ["FAD", "MN", "7N5"]}, "6zk5__1__1.A_1.B__1.F_1.G": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSKIIIDTDPGIDDSVAILMAFQMPGVQVLGLTTIFGNCTTEHATRNALILCEKASHLEVPVAEGSHEPLKGGKPHVADFVHGPDGLGNVDLPDPTIKKVEESATDFLVDKVSRFPGEVSVLALGPLTNIALAIKKDPSFVKNVKKIVVLGGAFFAAGNATPSAEANIHSDPEAADMVFTSGADIYVVGLNITTQVSFTDKDLLELRNSQGKYAQFLCDVCKFYLDWHTESYGAPVIFLHDPVSFAALVRPELFTFKKGVVRVETQGICVGHTSMDMLLKKWNSENPWTGYSPISVAWTVDVPKVVAFVKELVTKP", "1.B": "MGSSHHHHHHSQDPNSKIIIDTDPGIDDSVAILMAFQMPGVQVLGLTTIFGNCTTEHATRNALILCEKASHLEVPVAEGSHEPLKGGKPHVADFVHGPDGLGNVDLPDPTIKKVEESATDFLVDKVSRFPGEVSVLALGPLTNIALAIKKDPSFVKNVKKIVVLGGAFFAAGNATPSAEANIHSDPEAADMVFTSGADIYVVGLNITTQVSFTDKDLLELRNSQGKYAQFLCDVCKFYLDWHTESYGAPVIFLHDPVSFAALVRPELFTFKKGVVRVETQGICVGHTSMDMLLKKWNSENPWTGYSPISVAWTVDVPKVVAFVKELVTKP"}, "smiles": ["O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "[Ca+2]"], "ccd_codes": ["IMH", "CA"]}, "7gm9__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1"], "ccd_codes": ["RIJ"]}, "8d5b__1__1.A__1.B_1.G_1.H": {"sequences": {"1.A": "MHHHHHHENLYFQGSGYYRQRAHSNPMADHTLRYPVKPEEMDWSELYPEFFAPLTQNQSHDDPKDKKEKRAQAQVEFADIGCGYGGLLVELSPLFPDTLILGLEIRVKVSDYVQDRIRALRAAPAGGFQNIACLRSNAMKHLPNFFYKGQLTKMFFLFPDPHFKRTKHKWRIISPTLLAEYAYVLRVGGLVYTITDVLELHDWMCTHFEEHPLFERVPLEDLSEDPVVGHLGTSTEEGKKVLRNGGKNFPAIFRRIQDPVLQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]", "OCC(O)CO"], "ccd_codes": ["SAH", "SO4", "CRY"]}, "7m56__1__1.A_1.B__1.M_1.N_1.O_1.P": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1", "CC(=O)[O-]"], "ccd_codes": ["HEM", "BH4", "V5G", "ACT"]}, "8hf8__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHLVPRGSADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.B": "MHHHHHHLVPRGSADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O", "Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O"], "ccd_codes": ["LOO", "LOO"]}, "7u2z__1__1.A__1.C": {"sequences": {"1.A": "SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA"}, "smiles": ["O=C(Nc1ccccn1)[C@@H]1CCN(C(=O)CCc2ccccc2F)C1"], "ccd_codes": ["L7C"]}, "7bo7__1__1.A__1.C": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["NC1N=CN[C@@H]2[C@H]1C=CN2[C@@H]1O[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O"], "ccd_codes": ["U6K"]}, "8ivg__1__1.A__1.B_1.C": {"sequences": {"1.A": "LHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["Cc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3)cc1", "O[C@@H](CS)[C@@H](O)CS"], "ccd_codes": ["SGO", "DTT"]}, "7gcq__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cncc(Cl)c1"], "ccd_codes": ["LRC"]}, "5sk0__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccncc2)c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cn3)C2)n1"], "ccd_codes": ["KAU"]}, "7le6__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1"], "ccd_codes": ["A61"]}, "7gjb__1__1.A_1.B__1.E_1.F_1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "QLO", "DMS"]}, "7pcc__1__1.A_1.B__1.C_1.I": {"sequences": {"1.A": "MNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "MNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCC(O)CO"], "ccd_codes": ["NAD", "CRY"]}, "7zj0__1__1.A__1.C": {"sequences": {"1.A": "GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI"}, "smiles": ["CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCNS(C)(=O)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1"], "ccd_codes": ["IYO"]}, "7bm7__1__1.A__1.F": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(O)CCCCc1cccc2ccccc12"], "ccd_codes": ["U3Q"]}, "7f2m__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT"}, "smiles": ["[Zn+2]", "[Mg+2]", "COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C\\C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4"], "ccd_codes": ["ZN2", "MG", "1GF"]}, "7y06__1__1.A__1.B_1.C": {"sequences": {"1.A": "MHHHHHHIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["Nc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1", "Nc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1"], "ccd_codes": ["IFQ", "IFQ"]}, "7e48__1__1.C__1.J_1.K": {"sequences": {"1.C": "MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL", "1.A": "MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL", "1.B": "MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL", "1.D": "MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC[N+](=O)[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)CC[N+](=O)[O-]"], "ccd_codes": ["NAD", "3NP", "NAD", "3NP"]}, "8aui__1__1.A_1.B__1.C_1.D_1.G": {"sequences": {"1.A": "MSALFEPYTLKDVTLRNRIAIPPMCQFMAEDGLINDWHQVHYASMARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLERYRLEHHHHHH", "1.B": "MSALFEPYTLKDVTLRNRIAIPPMCQFMAEDGLINDWHQVHYASMARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLERYRLEHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "COCCOC(=O)/C(=N\\O)C(C)=O", "COCCOC(=O)/C(=N\\O)C(C)=O"], "ccd_codes": ["FMN", "O8R", "O8R"]}, "8vw1__1__1.A__1.B_1.C": {"sequences": {"1.A": "MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELGGHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8c9e__1__1.A__1.C": {"sequences": {"1.A": "MEYKDTLLMPKTEFPMRGNLPNREPKMQEQWAEMNIYEKVQKRTEGRPLFVLHDGPPYANGDIHMGHALNKILKDFIVRYKSMSGFCAPYVPGWDTHGLPIETALTKNKKVNRKEMTVAEFRKLCEQYAWEQVNGQREQFKRLGVRGDWDNPYVTLQPQYEAQQIKVFGDMAKKGYIYKGLKPVYWSPSSESALAEAEIEYYDKRSASIYVAFNVKDGKGVLEQDEKFIIWTTTPWTMPANQGIAVNPELQYSVVEADGAKYVVATELIETVAKEIEWADYKTLRTVKGSELERVVAEHPIYKRDSLVVLGDHVTTDAGTGCVHTAPGHGEDDFIVGQKYGLEVLCPVDSKGHMTNEAPGFEGLFYDKANKPITDKLEEEGALLKLSFITHSYPHDWRTKKPTIFRATAQWFASIKDFREDLLKAVEKTKWVPTWGETRLYNMVRDRGDWCISRQRAWGVPIPVFYAENEEPIITDETIEHVSNLFREHGSNVWFEREAKDLLPEGFTHEGSPNGRFTKETDIMDVWFDSGSSHQAVLEEREDLQRPADLYLEGSDQYRGWFNSSLSTSVAVTGEAPYKGVLSHGFALDGEGRKMSKSLGNVVIPEKVMKQLGADILRLWVASVDYQADVRVSDNILKQVAEVYRKIRNTFRFLLGNLADFNPTTDAVAVEDLREVDRYMLVKLNKLIDKVKKSYDSYEFSSIYHAVHNFCTIDMSSFYLDFAKDVLYIEAENNVERRSIQTVLYETLLSLTKLVSPILSHTADEVWVHIPNVTEESVQLVDMPEVQEIEGADQLVEKWDAFMELRDEVLKALEQARNEKVIGKSLEAKLTLYPTADTKELLASISENVGQLFIVSDLEVAEGEAPAEAQKFSYASIVVSKAEGEKCERCWVVSPTVGEDQDHPTLCTRCADVVKNHYVQQ"}, "smiles": ["CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["ILA"]}, "7zgc__1__1.A__1.B": {"sequences": {"1.A": "HHHHHHHHMVTQQEKEFLESYPQNCPPDALPGTPGNLDSAQEKALAELRKLLEDAGFIERLDDSTLLRFLRARKFDVQLAKEMFENCEKWRKDYGTDTILQDFHYDEKPLIAKFYPQYYHKTDKDGRPVYFEELGAVNLHEMNKVTSEERMLKNLVWEYESVVQYRLPACSRAAGHLVETSCTIMDLKGISISSAYSVMSYVREASYISQNYYPERMGKFYIINAPFGFSTAFRLFKPFLDPVTVSKIFILGSSYQKELLKQIPAENLPVKFGGKSEVDESKGGLYLSDIGPWRDPKYIGPEGEAPEAFSMK"}, "smiles": ["O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1"], "ccd_codes": ["IUO"]}, "7gkz__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c1C"], "ccd_codes": ["DMS", "R2L"]}, "5sj8__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12"], "ccd_codes": ["JYA"]}, "5sjc__1__1.A__1.F": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nn(C)c(C(=O)Nc2ccn3cc(-c4ccccc4)nc3n2)c1Cl"], "ccd_codes": ["K0R"]}, "7gi4__1__1.A_1.B__1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cc(Cl)cc(O[C@H]2CC(=O)N2)c1"], "ccd_codes": ["QCC"]}, "5siy__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N(C)C3CCOCC3)n2n1"], "ccd_codes": ["JUC"]}, "8d39__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(C(=O)c2ccccc2)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["QDB", "HEM"]}, "7uy1__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cc1cc2ncccc2nc1N", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["PJ0", "MTA"]}, "8hi5__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHGWAESLFGLHMGKVALITGGSAGIGGQIGRLLALSGAHVMLAARNADQLEQMRASIVREVRDASYPDAESRVAIFPGSDVSDIDGLERLVNHTVRVFGKVDYLINNAGIAGAEEMVIDMPVDAWRHTLRANLISNYALLRRLAPQMKAAGGAYVLNVSSYFGGEKYVAIPYPNRSDYAVSKAGQRAMVESLARFLGPEIQINAIAPGPVEGERLKGAGSRPGLFMRRARLILENKRLNEVFAALLAARHEGATIADLLPDLFANDIQSIANSAAMPAPLRRLATMLRETSDAGGSAQSYLMNATIARKLLNRLENGGYITLHDRRALTVEPPEPFFTEAQIEREAIKVRDGILGMLHLQRMPTEFDVALATVFYLADRNVTGETFHPSGGLRFERTVTEGELFGKPGQQRLERLKGSVVYLIGEHLRQHLVLLARTFLDEIHVARVVLLTETTQAATDLAAELSDYEAAGRFVVIPTCGDIEGGIDRAMAEYGRPGPVISTPFRPLPDRALSARNGDWSSVLTTAEFEELVEQQITHHFRVARKAGLIEGANVTLVTPPTSARSTSEEFALANFVKTTLHALTATAGAESERTVPHVPVNQVDLTRRARSEEPRTPSEEEEELQRFVNAVLLTSAPLPTPLESRYRARIYRGNAITV"}, "smiles": ["O=CCC(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["FK2", "NAP"]}, "8plb__1__1.A__1.D": {"sequences": {"1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "1.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CCNC(=O)c1ccc(NS(C)(=O)=O)cc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CCNC(=O)c1ccc(NS(C)(=O)=O)cc1"], "ccd_codes": ["FAD", "VWY", "FAD", "VWY"]}, "8d3e__1__1.A__1.C_1.D": {"sequences": {"1.A": "MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQANGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ", "1.B": "MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQANGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Nc1ccnc2ccc(F)cc12", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["FAD", "QDI", "FAD"]}, "7oa4__1__1.A__1.E_1.F_1.H_1.I": {"sequences": {"1.A": "GMDYQEYQQFLARINTARDACVAKDIDVDLLMARHDYFGRELCKSLNIEYRNDVPFIDIILDIRPEVDPLTIDAPHITPDNYLYINNVLYIIDYKVSVSNESSVITYDKYYELTRDISDRLSIPIEIVIIRIDPVSRDLHINSDRFKELYPTIVVDINFNQFFDLKQLLYEKFGDDEEFLLKVA"}, "smiles": ["O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1", "O=CO", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["0N8", "CBX", "MN", "MN"]}, "7psc__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MASWSHPQFEKGALEVLFQGPGADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVTYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF", "1.B": "MASWSHPQFEKGALEVLFQGPGADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVTYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCCN(CCO)C(CO)(CO)CO"], "ccd_codes": ["FAD", "BTB"]}, "8b67__1__1.A__1.D_1.E_1.G": {"sequences": {"1.A": "GGDPHMMFGKKKNNGGSSTARYSAGNKYNTLSNNYALSAQQLLNASKIDDIDSMMGFERYVPPQYNGRFDAKDIDQIPGRVGWLTNMHATLVSQETLSSGSNGGGNSNDGERVTTNQGISGVDFYFLDEEGGSFKSTVVYDPYFFIACNDESRVNDVEELVKKYLESCLKSLQIIRKEDLTMDNHLLGLQKTLIKLSFVNSNQLFEARKLLRPILQDNANNNVQRNIYNVAANGSEKVDAKHLIEDIREYDVPYHVRVSIDKDIRVGKWYKVTQQGFIEDTRKIAFADPVVMAFDIETTKPPLKFPDSAVDQIMMISYMIDGEGFLITNREIISEDIEDFEYTPKPEYPGFFTIFNENDEVALLQRFFEHIRDVRPTVISTFNGDFFDWPFIHNRSKIHGLDMFDEIGFAPDAEGEYKSSYCSHMDCFRWVKRDSYLPQGSQGLKAVTQSKLGYNPIELDPELMTPYAFEKPQHLSEYSVSDAVATYYLYMKYVHPFIFSLCTIIPLNPDETLRKGTGTLCEMLLMVQAYQHNILLPNKHTDPIERFYDGHLLESETYVGGHVESLEAGVFRSDLKNEFKIDPSAIDELLQELPEALKFSVEVENKSSVDKVTNFEEIKNQITQKLLELKENNIRNELPLIYHVDVASGYPNIMTTNRLQPDSIKAERDCASCDFNRPGKTCARKLKWAWRGEFFPSKMDEYNMIKRALQNETFPNKNKFSKKKVLTFDELSYADQVIHIKKRLTEYSRKVYHRVKVSEIVEREAIVCQRENPFYVDTVKSFRDRRYEFKGLAKTWKGNLSKIDPSDKHARDEAKKMIVLYDSLQLAHKVILNSFYGYVMRKGSRWYSMEMAGITCLTGATIIQMARALVERVGRPLELDTDGIWCILPKSFPETYFFTLENGKKLYLSYPCSMLNYRVHQKFTNHQYQELKDPLNYIYETHSENTIFFEVDGPYKAMILPSSKEEGKGIKKRYAVFNEDGSLAELKGFELKRRGELQLIKNFQSDIFKVFLEGDTLEGCYSAVASVCNRWLDVLDSHGLMLEDEDLVSLICENRSMSKTLKEYEGQKSTSITTARRLGDFLGEDMVKDKGLQCKYIISSKPFNAPVTERAIPVAIFSADIPIKRSFLRRWTLDPSLEDLDIRTIIDWGYYRERLGSAIQKIITIPAALQGVSNPVPRVEHPDWLKRKIAT"}, "smiles": ["[Ca+2]", "[Ca+2]", "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1"], "ccd_codes": ["CA", "CA", "CTP"]}, "7ngw__1__2.A__2.B": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)Nc2ccc(O)cc2)CC1", "CC1CCN(C(=O)Nc2ccc(O)cc2)CC1"], "ccd_codes": ["UAW", "UAW"]}, "7g0j__1__1.A__1.D": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)Cc1cccc(-c2ccc(Cl)cc2Oc2ccccc2)c1"], "ccd_codes": ["WKI"]}, "7nwa__1__1.A_1.B__1.E": {"sequences": {"1.A": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS", "1.B": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS"}, "smiles": ["CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1"], "ccd_codes": ["UTT"]}, "8evz__1__1.A__1.D_1.E_1.F_1.G": {"sequences": {"1.A": "SMNLCLDSLLNGTQDPKAFGRVAVLFGGKSAEREVSLKSGAMVLQSLLAAGVDAFGIDVGEDLLQRLVEEKIDRAFIILHGRGGEDGSMQGLLECAGIPYTGSGVLASALAMDKLRTKRVWLSLGLPTPDYAVLASEDDCREAAQRLGFPLIVKPAHEGSSIGMAKVGGLDELIAAWREAARYDSQVLVEQWISGPEFTVATLRGQVLPAIRLGTPHTFYDYDAKYLASDTRYQVPCGLDEAKERELKELTARACDALGIQGWGRADVMQDAEGRFWLLEVNTAPGMTDHSLVPMAARAAGLDFQQLVLAILADSREARG", "1.C": "SMNLCLDSLLNGTQDPKAFGRVAVLFGGKSAEREVSLKSGAMVLQSLLAAGVDAFGIDVGEDLLQRLVEEKIDRAFIILHGRGGEDGSMQGLLECAGIPYTGSGVLASALAMDKLRTKRVWLSLGLPTPDYAVLASEDDCREAAQRLGFPLIVKPAHEGSSIGMAKVGGLDELIAAWREAARYDSQVLVEQWISGPEFTVATLRGQVLPAIRLGTPHTFYDYDAKYLASDTRYQVPCGLDEAKERELKELTARACDALGIQGWGRADVMQDAEGRFWLLEVNTAPGMTDHSLVPMAARAAGLDFQQLVLAILADSREARG"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H]1CON=C1OP(=O)(O)O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H]1CON=C1OP(=O)(O)O"], "ccd_codes": ["MG", "MG", "ADP", "DS0", "MG", "MG", "ADP", "DS0"]}, "5sgw__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C1CCN(c2ccccc2)N=C1c1ccnn1-c1ccccc1"], "ccd_codes": ["IZ6"]}, "7yop__1__1.A_1.B__1.E": {"sequences": {"1.A": "MDNFDNYEQVASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVIGGVPLKDSFKEADNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALFGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGEVNIIFGTAVNEHLDDEMIVTVIATGFDGSHHHHHH", "1.B": "MDNFDNYEQVASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVIGGVPLKDSFKEADNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALFGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGEVNIIFGTAVNEHLDDEMIVTVIATGFDGSHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["GNP"]}, "7b87__1__1.A__1.N": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["COC(=O)c1ccccc1Oc1ccc(N)cc1"], "ccd_codes": ["JFV"]}, "7pco__1__1.A_1.B__1.F_1.H_1.I_1.J": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGQMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGQMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["CC(C)CC[C@@H](O)[C@@H](O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["7FI", "NAD", "MG", "MG"]}, "8jdy__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mn+2]", "CC(C)CC(=O)C(=O)O"], "ccd_codes": ["FAD", "MN", "COI"]}, "7ex3__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMEDPMYEQFLQRIQAVRTATVAKDISADILEARHDYFGRELCRALDIEYRNNVLLDEIILDVYPGVNLMEYNVPHVTPDNYIWTGDMLLILDYKVSVGHDSTEVTYKKYTTLILPVMQEIGINTEICIIRANPVTNQISIVGEQFKRLFPTIPVELNFARFFELRKMLLDKFADDEEFLMMIA"}, "smiles": ["[Mn+2]", "[Mn+2]", "COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1"], "ccd_codes": ["MN", "MN", "IA3"]}, "7fgc__1__1.B__1.E": {"sequences": {"1.B": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "1.A": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "2.A": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL", "2.B": "MLLVNQSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFAADPHHHHHHSSSDYSDLQRVKQELLEEVKKELQKVKEEIIEAFVQELRKRGSLVPRGSPSRSEFPKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRAVSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFFACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCVCNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSCINEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPNDSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNGNILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSGAKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL"}, "smiles": ["[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O"], "ccd_codes": ["ZMR", "ZMR", "ZMR", "ZMR"]}, "8ts9__1__1.A__1.C": {"sequences": {"1.A": "GSPGISGGGGGPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDARHGG", "1.B": "GPANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGNENTEDQYSLVEDDED"}, "smiles": ["CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1"], "ccd_codes": ["UE9"]}, "7ome__1__1.A__1.B": {"sequences": {"1.A": "MVSASQRTTSTATGDEWWAKCKQVDVLDSEMSYYDSDPGKHKNTVIFLHGNPTSSYLWRNVIPHVEPLARCLAPDLIGMGKSGKLPNHSYRFVDHYRYLSAWFDSVNLPEKVTIVCHDWGSGLGFHWCNEHRDRVKGIVHMESVVDVIESWDEWPDIEEDIALIKSEAGEEMVLKKNFFIERLLPSSIMRKLSEEEMDAYREPFVEPGESRRPTLTWPREIPLVKGGKPDVIEIVKSYNKWLSTSKDIPKLFINADPGFFSNAIKKVTKNWPNQKTVTVKGLHFLQEDSPEEIGEAIADFLNELTKHHHHHH"}, "smiles": ["O=c1n(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12"], "ccd_codes": ["VK8"]}, "8br6__1__1.A__1.C": {"sequences": {"1.A": "GSFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["COc1cc2c(cc1NC(=O)c1cccc(C(C)(C)O)n1)CN(CCS(C)(=O)=O)N2"], "ccd_codes": ["R6I"]}, "8bo4__1__1.A__1.C": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3nnn[nH]3)cc2)CC1"], "ccd_codes": ["QVI"]}, "7wlx__1__1.A__1.C": {"sequences": {"1.A": "EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED", "1.B": "ENALLRYLLDK"}, "smiles": ["COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12"], "ccd_codes": ["9GC"]}, "7gjl__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1[C@@H](c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12"], "ccd_codes": ["DMS", "QOC"]}, "7ydd__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MGMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFIRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHEPTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH"}, "smiles": ["NO", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCCc1ccccc1"], "ccd_codes": ["HOA", "HEM", "3H0"]}, "7gin__1__1.A_1.B__1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QHU", "DMS"]}, "8fly__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@H]1Cc2cc(CNC)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"], "ccd_codes": ["5VG"]}, "5sgz__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc2[nH]c(=O)c3c(C)nc(-c4ccccc4Cl)n3c2n1"], "ccd_codes": ["IZQ"]}, "7zst__1__1.B_1.C__1.H": {"sequences": {"1.B": "MFYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQFEK", "1.C": "MFYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQFEK", "1.A": "MFYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQFEK"}, "smiles": ["COCCNC(=O)c1cc(-c2ccccc2)sc1N"], "ccd_codes": ["JUF"]}, "7an8__1__1.B__1.E": {"sequences": {"1.B": "MVDNSRTRPRVGHIQFLNCLPLYWGLARTGTLLDFELTKDTPEKLSEQLVRGDLDIGPVTLVEFLKNADDLVAFPDIAVGCDGPVMACVIVSQVPLDRLDGARVALGSTSRTSVRLAQLLLSERFGVQPDYYTCPPDLSLMMQEADAAVLIGDAALRANMIDGPRYGLDVHDLGALWKEWTGLPFVFAVWAARRDYAEREPVITRKVHEAFLASRNLSLEEVEKVAEQAARWEAFDEDTLAKYFTTLDFRFGAPQLEAVTEFARRVGPTTGFPADVKVELLKPLEHHHHHH", "1.A": "MVDNSRTRPRVGHIQFLNCLPLYWGLARTGTLLDFELTKDTPEKLSEQLVRGDLDIGPVTLVEFLKNADDLVAFPDIAVGCDGPVMACVIVSQVPLDRLDGARVALGSTSRTSVRLAQLLLSERFGVQPDYYTCPPDLSLMMQEADAAVLIGDAALRANMIDGPRYGLDVHDLGALWKEWTGLPFVFAVWAARRDYAEREPVITRKVHEAFLASRNLSLEEVEKVAEQAARWEAFDEDTLAKYFTTLDFRFGAPQLEAVTEFARRVGPTTGFPADVKVELLKPLEHHHHHH"}, "smiles": ["C=C(Oc1cccc(C(=O)O)c1)C(=O)O", "C=C(Oc1cccc(C(=O)O)c1)C(=O)O"], "ccd_codes": ["RDH", "RDH"]}, "7xeq__1__1.A_2.A__2.D": {"sequences": {"1.A": "MVQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEALDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTVAEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVMWANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLSFSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMGEAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLVSVRGIEGEAMLWDLNRSNIAASTGSACASEDLEANPVMVAIGASKELAHTAIRLSLSRFNTEAEIDKTIEVFSQAAVRLRNISSSYVDLVPRGSHHHHHH", "2.A": "MVQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEALDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTVAEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVMWANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLSFSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMGEAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLVSVRGIEGEAMLWDLNRSNIAASTGSACASEDLEANPVMVAIGASKELAHTAIRLSLSRFNTEAEIDKTIEVFSQAAVRLRNISSSYVDLVPRGSHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C(=O)O)CS2)c1O"], "ccd_codes": ["9YX"]}, "7ujc__1__1.B__1.D": {"sequences": {"1.B": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS", "1.A": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS"}, "smiles": ["O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12", "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"], "ccd_codes": ["RAL", "RAL"]}, "8v2t__1__1.A_3.A_4.A__3.C_4.B": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "3.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "4.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "2.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ"}, "smiles": ["O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)(F)P(=O)(O)O", "[Zn+2]", "[Zn+2]", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)(F)P(=O)(O)O", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)(F)P(=O)(O)O", "[Zn+2]", "[Zn+2]", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)(F)P(=O)(O)O"], "ccd_codes": ["XLR", "ZN2", "ZN2", "XLR", "XLR", "ZN2", "ZN2", "XLR"]}, "7vbt__1__1.B__1.D": {"sequences": {"1.B": "MGKVNVAKLRYMSRDDFRVLTAVEMGMKNHEIVPGSLIASIASLKHGGCNKVLRELVKHKLIAWERTKTVQGYRLTNAGYDYLALKTLSSRQVVESVGNQMGVGKESDIYIVANEEGQQFALKLHRLGRTSFRNLKNKRDYHKHRHNVSWLYLSRLSAMKEFAYMKALYERKFPVPKPIDYNRHAVVMELINGYPLCQIHHVEDPASVYDEAMELIVKLANHGLIHGDFNEFNLILDESDHITMIDFPQMVSTSHPNAEWYFDRDVKCIKDFFMKRFSYESELFPTFKDIRREDTLDVEVSASGYTKEMQADDELLHPL", "1.A": "MGKVNVAKLRYMSRDDFRVLTAVEMGMKNHEIVPGSLIASIASLKHGGCNKVLRELVKHKLIAWERTKTVQGYRLTNAGYDYLALKTLSSRQVVESVGNQMGVGKESDIYIVANEEGQQFALKLHRLGRTSFRNLKNKRDYHKHRHNVSWLYLSRLSAMKEFAYMKALYERKFPVPKPIDYNRHAVVMELINGYPLCQIHHVEDPASVYDEAMELIVKLANHGLIHGDFNEFNLILDESDHITMIDFPQMVSTSHPNAEWYFDRDVKCIKDFFMKRFSYESELFPTFKDIRREDTLDVEVSASGYTKEMQADDELLHPL"}, "smiles": ["COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1"], "ccd_codes": ["5ZH"]}, "7xvv__1__3.A__3.C": {"sequences": {"3.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "1.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "2.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "4.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV"}, "smiles": ["[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["ZMR", "HSR", "ZMR", "HSR", "ZMR", "HSR", "ZMR", "HSR"]}, "7ovd__1__1.A__1.B": {"sequences": {"1.A": "MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEKVHHHHHH"}, "smiles": ["Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C"], "ccd_codes": ["1S2"]}, "5sip__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1"], "ccd_codes": ["JRL"]}, "5shh__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1c(C)cnc(CSc2nc3ccc4ncsc4c3[nH]2)c1C"], "ccd_codes": ["JFW"]}, "7uad__1__1.A__1.B": {"sequences": {"1.A": "MAMPTTIEREFEELDTQRRWQPLYLEIRNESHDYPHRVAKFPENRNRNRYRDVSPYDHSRVKLQNAENDYINASLVDIEEAQRSYILTQGPLPNTCCHFWLMVWQQKTKAVVMLNRIVEKESVKCAQYWPTDDQEMLFKETGFSVKLLSEDVKSYYTVHLLQLENINSGETRTISHFHYTTWPDFGVPESPASFLNFLFKVRESGSLNPDHGPAVIHCSAGIGRSGTFSLVDTCLVLMEKGDDINIKQVLLNMRKYRMGLIQTPDQLRFSYMAIIEGAKCIKGDSSIQKRWKELSKEDLSPAFDHSPNKIMTEKYNHHHHHHHH"}, "smiles": ["CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1"], "ccd_codes": ["M5R"]}, "7xqz__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "HHHHHHATAVVRCRTRLARRVVAAVGPDGLLPAPCESRVLESALALALLTEERAEADATARLTAYLRTTLRTAPPDPFQCAVARAVLGGAGERGERVGDEGDMDAGTALDAGLDGFDHFTAGRKRLMFRTVLAALGATGFPAVPWEAYDTRPQQSWLHMEMKALKVLAAHGTGHPDVVRDEDWRALLPALEPGPAWECNNLAQLLALLALRHSPRHRPALGDVLKHVAGRLRPDGGMPFIDGMTVFTTAAAGLALSLLPAPPACVTPMADALALRRNPDGGYGFHSGVAQSDVADTCYVLEFLRRAAPDRHRTAVAEAEGYLLALRNPDGGFPTFARGTSSEIAMTAAAASALAHDPDRREEVDEAVRYVVRHQRPDGTFERSWSRNATNAVFRAVLALTGVAAHGEERRSRARAAERALAHLAATQNGDGGWGHAEAEPSDPISTAYAVIALARGPRARPGGPLDRALAYLVERQHPDGGYRSRPDQAGPRPLLYDVPALADVFVLLALAHAT"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C(\\F)CO[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["FPF", "MG", "MG"]}, "7vwf__1__1.A_1.B__1.C_1.E": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.B": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["B7G", "B7G"]}, "8c3r__1__1.A__1.C": {"sequences": {"1.A": "DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH"}, "smiles": ["O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12"], "ccd_codes": ["R7O"]}, "7rc9__1__1.A_1.B__1.X": {"sequences": {"1.A": "RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTEFLVPR", "1.B": "RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTEFLVPR"}, "smiles": ["Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1"], "ccd_codes": ["RQY"]}, "8jnp__1__1.A__1.B_1.C": {"sequences": {"1.A": "MPDQHPPLPYPFAPRGLDLDPAYAELRERAPARIRMPYGDDAWLVTRYEDVRTVLADPRFSLAASMGRDQPRMRPVARTGAGLFSTEPPEHTRLRSLVARQFSARRVEPLRARAGQLADELIDGMVVAGQPADLVEDFAIPMPTTIICEVLGIPAKDHRMLWHWAETVLSAITPQEVLATEGRAFVEYMVGVLELRGREPGDDLLTALVRACREEGLISEEELLSIACDLLIAGFVSTTNQIGNFFHQLLVHPEELTRLRERPELIPKAVEELMRYVPLLTGFNLARYATADVELGGITIRAGEAVMIATAAANRDPEVFQEPERLVMDRGANPHIGFGHGVHYCVGAHLARLELQVAIERVLHRLPGMRLAVPESELSWKQDAMVNGLQALPVAW"}, "smiles": ["CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\\C(=O)NCCC[C@@H]5NC(=O)/C(=C(O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["EIA", "HEM"]}, "7duy__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR"}, "smiles": ["[Zn+2]", "[Zn+2]", "O=C(O)c1nccn1CCn1ccnn1"], "ccd_codes": ["ZN2", "ZN2", "HLL"]}, "7n54__1__1.B__1.H": {"sequences": {"1.B": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLTQDWCQSIIMELDRSITDAKMMTRFLWNSWISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDHLHRNVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALAREEQ", "1.A": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLTQDWCQSIIMELDRSITDAKMMTRFLWNSWISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDHLHRNVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALAREEQ"}, "smiles": ["COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3", "COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3"], "ccd_codes": ["08V", "08V"]}, "7rh4__1__1.A__1.C": {"sequences": {"1.A": "MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI"}, "smiles": ["CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-]"], "ccd_codes": ["5A4"]}, "8dkt__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MGFEFTLMVVGESGLGKSTLVNSLFLTDLYPERIIPDAIEKQKQTVKLEASTVEIEERGVKLRLTVVDTPGFGDAIDNSNSFGAILEYIDEQYERFLRDESGLNRRNIVDNRIHCCFYFISPFGHGLKPLDVEFMKKLHSKVNIVPVIAKADCLTKKEILRLKCRIMQEIESHGIKIYPLPDCDSDEDEDYKEQVKQLKEAVPFAVCGANTLLEVKGKKVRGRLYPWGVVEVENPDHCDFIKLRTMLITHMQDLQEVTQEVHYENYRSDRLAKGI", "1.B": "MGSSHHHHHHSQDPGFVFNVMCIGETGLGKSTLMDTLFNTSFESTPSPHTLPSVKLKAHTYELQESNVRLKLTICDTVGYGDQINKDDSFKAVVDYIDAQFENYLQEELKIKRSLVTCHDSRIHICLYFICPTGHGLKSLDLVCMKKLDSKVNIIPVIAKADTISKVELQRFKAKIIQELNANGVHIYQFPTDDETVAETNTSMNSHIPFAVVGSTEFIKVGNKLIRARQYPWGTVQVENETHCDFVKLREMLIRTNMEDMREKTHTRHYELYRQKRLEQMG"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GTP", "MG"]}, "7s1q__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Cn1cc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)cn1"], "ccd_codes": ["MTA", "84W"]}, "5shi__1__1.A__1.E": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccc(CCc3nc(-c4ccccc4)cn3C)c(C)n2c1C"], "ccd_codes": ["JG9"]}, "7pu8__1__1.A_1.B__1.H": {"sequences": {"1.A": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.B": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.C": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.D": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG"}, "smiles": ["[H]/N=C(\\NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["4R7"]}, "7zq3__1__2.A_2.B__2.C_2.D": {"sequences": {"2.A": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "2.B": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "1.A": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA", "1.B": "MHHHHHHMEKKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEWGYSQRVVDLAEVTAKKWVA"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=S(=O)([O-])[O-]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=S(=O)([O-])[O-]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=S(=O)([O-])[O-]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["NDP", "SO4", "NDP", "SO4", "NDP", "SO4", "NDP", "SO4"]}, "7mkx__1__1.A__1.E": {"sequences": {"1.A": "GPLGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL", "1.B": "GPLGSMSVNEVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL"}, "smiles": ["N#CCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1"], "ccd_codes": ["ZGY"]}, "7xrr__1__1.A__1.B": {"sequences": {"1.A": "GPLEDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLAAVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVWTLSAIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLAQKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLLEVLFQ"}, "smiles": ["Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1"], "ccd_codes": ["NRK"]}, "8i0d__1__1.A__1.B": {"sequences": {"1.A": "MVFQSHIGVLAFPFGTHAAPLLTVVQRLATSSPHTLFSFFNSAVSNSTLFNNGVLDSYDNIRVYHVWDGTPQGQAFTGSHFEAVGLFLKASPGNFDKVIDEAEVETGLKISCLITDAFLWFGYDLAEKRGVPWLAFWTSAQCALSAHMYTHEILKAVGSNGVGETAEEELIQSLIPGLEMAHLSDLPPEIFFDKNPNPLAITINKMVLKLPKSTAVILNSFEEIDPIITTDLKSKFHHFLNIGPSILSSPTPPPPDDKTGCLAWLDSQTRPKSVVYISFGTVITPPENELAALSEALETCNYPFLWSLNDRAKKSLPTGFLDRTKELGMIVPWAPQPRVLAHRSVGVFVTHCGWNSILESICSGVPLICRPFFGSDHKLNSRMVEDSWKIGVRLEGGVLSKTATVEALGRVMMSEEGEIIRENVNEMNEKAKIAVEPKGSSFKNFNKLLEIINAPQSS"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UPG"]}, "7sdr__1__1.A__1.D": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1"], "ccd_codes": ["JW9"]}, "7f21__1__1.A__1.C_1.D": {"sequences": {"1.A": "EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTNRDYPFGMPIVQRYLRGTAEGMYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY", "1.B": "EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTNRDYPFGMPIVQRYLRGTAEGMYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "C[C@@H](O)C(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "C[C@@H](O)C(=O)O"], "ccd_codes": ["FMN", "DLA", "FMN", "DLA"]}, "7pe4__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLKTSGSEDAHGGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFADGDGFSPRTSEVSLVDRPPMNTLRGKLAAALEHHHHHH", "2.A": "MTLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLKTSGSEDAHGGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFADGDGFSPRTSEVSLVDRPPMNTLRGKLAAALEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["UPG", "MG", "UPG", "MG"]}, "8aya__1__1.A_1.B__1.C": {"sequences": {"1.A": "MNNNKAEADTSSSMADPETRPTYTTHHLAIPSGVTQDEFDELKQSVVEFHTYQLSQAQCSSLLAQRIRAPNDVVWSIVRRFDQPQTYKHFIKSCSVSDNFTMAVGSTRDVNVISGLPAATSTERLDILDDDRQVTGFSIIGGEHRLRNYRSVTSVHGFNRDGAICTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLVSVAESQVI", "1.B": "RSVYELDCIPLWGVVSIQGNRSEMEDAFAVSPHFLKLPIKMLMGDHEGMSPSATHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELCKRNTGEGRQVQWDKVFTSCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQRKFKTRT"}, "smiles": ["CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21"], "ccd_codes": ["A1O"]}, "7bia__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ", "1.B": "MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ"}, "smiles": ["N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O", "CS(=O)CCCN=C=S"], "ccd_codes": ["GSH", "TVQ"]}, "7ya4__1__1.A__1.E_1.F": {"sequences": {"1.A": "MAKILCVLYPDPVNGYPKTYARDEIPNITVYDNGQTAPTPKAIDFKPGELLGSVSGELGLRKYLEGLGHEFIVTSDKEGPDSEFEKHLPDAEIIISQPFWPAYLGPERLAKAKKLKLALTAGIGSDHVDLESAIKHGVTVAEVTGSNSISVSEHAVMMILSLVRNYIPAHEWAEKGGWNIADCVERSYDVEGMHVGTVAAGRIGLAILKRMKPFDVHLHYYARHRLSKEEEEELGLTFHENVEDMVKVCDVVTINAPLHPETHHMFDEAMIKKMKRGAYIVNTARAEICDRDAIVRAVESGHLAGYAGDVWNPQPAPADHPWRTMPWNGMTPHMSGTSLSGQARYTAGTREILECWFEGRPIREDYVIVDGGKLAGTGALSYTVLEHHHHHH", "1.C": "MAKILCVLYPDPVNGYPKTYARDEIPNITVYDNGQTAPTPKAIDFKPGELLGSVSGELGLRKYLEGLGHEFIVTSDKEGPDSEFEKHLPDAEIIISQPFWPAYLGPERLAKAKKLKLALTAGIGSDHVDLESAIKHGVTVAEVTGSNSISVSEHAVMMILSLVRNYIPAHEWAEKGGWNIADCVERSYDVEGMHVGTVAAGRIGLAILKRMKPFDVHLHYYARHRLSKEEEEELGLTFHENVEDMVKVCDVVTINAPLHPETHHMFDEAMIKKMKRGAYIVNTARAEICDRDAIVRAVESGHLAGYAGDVWNPQPAPADHPWRTMPWNGMTPHMSGTSLSGQARYTAGTREILECWFEGRPIREDYVIVDGGKLAGTGALSYTVLEHHHHHH"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[N-]=[N+]=[N-]"], "ccd_codes": ["NAD", "AZI"]}, "7gd0__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccncc1NC(=O)[C@@H](O)c1cccc(Br)c1"], "ccd_codes": ["M4L"]}, "7t6c__1__1.A__1.E": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI", "1.B": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI"}, "smiles": ["O=C(O)c1cc(=O)[nH]c(=O)[nH]1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=C(O)c1cc(=O)[nH]c(=O)[nH]1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1"], "ccd_codes": ["ORO", "FMN", "ORO", "FMN", "RLM"]}, "7x7k__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGTTYTIFGAGPAGLYTAWRLVTGGKAVAGDTIQLYEWGDYAFDGPGSGTRLPAGRIVTHFCNDDPKQSYIEAGGMRFIEWDGTKSQGHQLVTLTIQALGLSGKVIDFNTTDNPLLFLREEHIYQNDLATHPAPYNTPGNNEQPAATLFSNISALITGDAPVSTRTQQCAFYGSGRLPSTFNSFVYPPGSIAGNIGYWNVFYDQAGNEGYEYAADAGGYTSNVINWNAANAAVYNGEFAPGGAFKTVNGGYSQVFVQLYQQTLAAAQEAGVAFTLTQRTRLHSVWLEDDVVNYRLASAENPFKGGAVQTTQNAFLAMPPASLDLVAEATRYADMPEGTLDILNAEGVQLYMDGVIRQPSMRVMLFFDRPWWTDADVPYPPDLTSDGAPNTFGPTITDLPLRQVYYFGNNSDGTANPVYGVLASYDDMQYVQFWQELEIDVGERRKVPIDQDYQVLFGPRKATDTMIRMVLLELAKVHWGDPNAAHQIPWPVEAIFNDFSLNPFGAGYHAWAAHYDICDVMQRIRQPTGLVPGATAANLFIIGEAYSNDQAWVEGAFCTAESVLVDYYGMTTIADTTNYPLICACPLEHHHHHH", "1.B": "MGTTYTIFGAGPAGLYTAWRLVTGGKAVAGDTIQLYEWGDYAFDGPGSGTRLPAGRIVTHFCNDDPKQSYIEAGGMRFIEWDGTKSQGHQLVTLTIQALGLSGKVIDFNTTDNPLLFLREEHIYQNDLATHPAPYNTPGNNEQPAATLFSNISALITGDAPVSTRTQQCAFYGSGRLPSTFNSFVYPPGSIAGNIGYWNVFYDQAGNEGYEYAADAGGYTSNVINWNAANAAVYNGEFAPGGAFKTVNGGYSQVFVQLYQQTLAAAQEAGVAFTLTQRTRLHSVWLEDDVVNYRLASAENPFKGGAVQTTQNAFLAMPPASLDLVAEATRYADMPEGTLDILNAEGVQLYMDGVIRQPSMRVMLFFDRPWWTDADVPYPPDLTSDGAPNTFGPTITDLPLRQVYYFGNNSDGTANPVYGVLASYDDMQYVQFWQELEIDVGERRKVPIDQDYQVLFGPRKATDTMIRMVLLELAKVHWGDPNAAHQIPWPVEAIFNDFSLNPFGAGYHAWAAHYDICDVMQRIRQPTGLVPGATAANLFIIGEAYSNDQAWVEGAFCTAESVLVDYYGMTTIADTTNYPLICACPLEHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NC(=[NH2+])NCCC[C@H](N)C(=O)O"], "ccd_codes": ["FAD", "ARG"]}, "8gpe__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O"], "ccd_codes": ["ZN2", "ZN2", "PNK"]}, "7ab9__1__1.A__1.G_1.P": {"sequences": {"1.A": "GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTL"}, "smiles": ["OCCO", "COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1"], "ccd_codes": ["EDO", "QWZ"]}, "7qhd__1__1.A__1.J_1.P": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["O=C(NCCc1c[nH]c2ccccc12)c1ccc(CN2CCC[C@H](C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)C2)cc1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["C0I", "SO4"]}, "7lro__1__1.A__1.D": {"sequences": {"1.A": "SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}, "smiles": ["Cn1ncc(NC2CNC2)c(Cl)c1=O"], "ccd_codes": ["YBV"]}, "7slr__1__1.A_1.B__1.C": {"sequences": {"1.A": "MPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL", "1.B": "MPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL"}, "smiles": ["Cc1c(C#N)cc(C(F)F)cc1Oc1c(C(F)(F)C(F)F)ncn(Cc2cc(F)c[nH]c2=O)c1=O"], "ccd_codes": ["9QI"]}, "7o7k__1__1.A__1.E": {"sequences": {"1.A": "SMSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADE"}, "smiles": ["CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1"], "ccd_codes": ["6ZV"]}, "7pcs__1__1.B__1.G_1.H": {"sequences": {"1.B": "MGIQNRVALITGSASGMGKQTALRFAEQGAAVVINDIDAEKVRATVDEFSARGHRVLGAVADIGNKAAVDGMVKQTIDAFGRIDILVNNAGMERAGALRKLSEADWDVTINVNLKGTFLCTQAVHGHMVENKHGRIVNIASRAWLGGAGQTPYSSAKAGVVGMTRALAIELGRAGITVNCVAPGLIHTPMWDELPEKDQQFLLSRQPTGKLGEPDDIANTLLFLADDDSGFVTGQVLYVCGGRSLFAG", "1.A": "MKSNSNGKVALIVNADDAVGEAVALRLAGSGVQLALAGADAGRLDKLASQLAGKGATVMAVATAAVEAGAIRDSVAQVKARYGRIDVLVHNESALAAKPLPEISDADVGAALDTGLAAPFHYLRAVVPGMREAGFGRVVNISDLRYLGLANTSSVAAARSGLFGLTRALALESARDGVTVNTVVMGDVDSETTPAAEREKLAGGIPVKRLGTPADIANAVGFLAADSSKYVTGQTLFVCGGKSAYFSMSI", "1.C": "MKSNSNGKVALIVNADDAVGEAVALRLAGSGVQLALAGADAGRLDKLASQLAGKGATVMAVATAAVEAGAIRDSVAQVKARYGRIDVLVHNESALAAKPLPEISDADVGAALDTGLAAPFHYLRAVVPGMREAGFGRVVNISDLRYLGLANTSSVAAARSGLFGLTRALALESARDGVTVNTVVMGDVDSETTPAAEREKLAGGIPVKRLGTPADIANAVGFLAADSSKYVTGQTLFVCGGKSAYFSMSI", "1.D": "MGIQNRVALITGSASGMGKQTALRFAEQGAAVVINDIDAEKVRATVDEFSARGHRVLGAVADIGNKAAVDGMVKQTIDAFGRIDILVNNAGMERAGALRKLSEADWDVTINVNLKGTFLCTQAVHGHMVENKHGRIVNIASRAWLGGAGQTPYSSAKAGVVGMTRALAIELGRAGITVNCVAPGLIHTPMWDELPEKDQQFLLSRQPTGKLGEPDDIANTLLFLADDDSGFVTGQVLYVCGGRSLFAG"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCC(O)CO"], "ccd_codes": ["NAD", "CRY"]}, "8ex2__1__1.A__1.B": {"sequences": {"1.A": "VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSERKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH"}, "smiles": ["O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21"], "ccd_codes": ["Q2Q"]}, "8azd__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["APR"]}, "8e80__1__1.A__1.B": {"sequences": {"1.A": "MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH"}, "smiles": ["CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn1)C2"], "ccd_codes": ["UUF"]}, "7ofa__1__1.A__1.B_1.C": {"sequences": {"1.A": "GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["O=C(O)c1cc(F)c(Cl)nc1Cl", "CS(C)=O"], "ccd_codes": ["VBT", "DMS"]}, "7vtg__1__1.A__1.E": {"sequences": {"1.A": "MREKDYVVIIGSANIDVAGYSHESLNYADANPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN", "1.B": "MREKDYVVIIGSANIDVAGYSHESLNYADANPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN"}, "smiles": ["O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["FJF", "FJF"]}, "8exu__1__1.A__1.B": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTTENLYFQGAMGSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVENLYFQGGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWT"}, "smiles": ["NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C1CC1"], "ccd_codes": ["X3R"]}, "7g00__1__1.A__1.Q": {"sequences": {"1.A": "GSHMSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIVQNGKHFKFTITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNKLVTTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRI"}, "smiles": ["CC(C)(C)c1nc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCC3)no1"], "ccd_codes": ["WII"]}, "7t5z__1__1.A_1.C__1.I": {"sequences": {"1.A": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["O=C(Nc1nnn[nH]1)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21", "O=C(Nc1nnn[nH]1)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21"], "ccd_codes": ["F6I", "F6I"]}, "7pj9__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGRENLYFQGTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH"}, "smiles": ["CNC(=O)c1n[nH]c2ccc(Br)cc12"], "ccd_codes": ["7RI"]}, "7gns__1__1.A_1.B__1.H_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12", "CS(C)=O"], "ccd_codes": ["S6K", "DMS"]}, "7xpo__1__1.B__1.H": {"sequences": {"1.B": "MVSAVLRTILVTGGAGYIGSHTVLQLLQQGFRVVVVDNLDNASEAALARVAELAGHDGANLVFHKVDLRDRHALVDIFSSHRFEAVIHFAGLKAVGESVHKPLLYYDNNLVGTITLLEVMAANGCKKLVFSSSATVYGWPKEVPCTEEFPLCATNPYGRTKLVIEDICRDVHRSDPDWKIILLRYFNPVGAHPSGYIGEDPCGVPNNLMPYVQQVAVGRLPHLTVYGTDYSTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDKIGCEVYNLGTGKGTSVLEMVAAFEKASGKKIPLVFAGRRPGDAEIVYAATAKAEKELKWKAKYGIEEMCRDLWNWASKNPYGYAGSRDNSK", "1.A": "MVSAVLRTILVTGGAGYIGSHTVLQLLQQGFRVVVVDNLDNASEAALARVAELAGHDGANLVFHKVDLRDRHALVDIFSSHRFEAVIHFAGLKAVGESVHKPLLYYDNNLVGTITLLEVMAANGCKKLVFSSSATVYGWPKEVPCTEEFPLCATNPYGRTKLVIEDICRDVHRSDPDWKIILLRYFNPVGAHPSGYIGEDPCGVPNNLMPYVQQVAVGRLPHLTVYGTDYSTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDKIGCEVYNLGTGKGTSVLEMVAAFEKASGKKIPLVFAGRRPGDAEIVYAATAKAEKELKWKAKYGIEEMCRDLWNWASKNPYGYAGSRDNSK"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UPG"]}, "8jt3__1__1.A_1.C__1.E": {"sequences": {"1.A": "MTHPSGEPVYADAVLNGWLTSMGLGVEYVRAEGNTVYYLDDEGREVPVLDHACGFGSLIFGHNHPEIIAHAKAALDAGTVVHAQLSRQPRANQISRILNDIMRRETGRDDRYNAIFANSGAEANEICMKHAELERQERITALFAEIDAELDTAREALTTGTATLDTASLPLVGGGAGDVDGVIADIHRHNDERRAERPLFLTLDGSFHGKLVGSIQLTQNEPWRTPFTALSSPARFLPADEPELIGKIVEDERRSVLTLSLDKDTVRVVERDFPVVAAIFVEPVRGGSGMKTVTPELAEELHRLRDTLGCPLVVDEVQTGIGRTGAFFGSALLGIRGDYYTLAKAIGGGIVKNSVALIRQDRFLPAMEVIHSSTFAKDGLSASIALKVLEMVEADGGRVYQRVRERGQRLEAMLESVRADHSDVVSAVWGTGLMLALELRDQSNATSQAIREKAAHGFLGYVLAGFLLREHHIRVLPAGPRSGFLRFSPSLYITDEEIDRTETALRSLFTALRDQDGDRLVLS", "1.C": "MTHPSGEPVYADAVLNGWLTSMGLGVEYVRAEGNTVYYLDDEGREVPVLDHACGFGSLIFGHNHPEIIAHAKAALDAGTVVHAQLSRQPRANQISRILNDIMRRETGRDDRYNAIFANSGAEANEICMKHAELERQERITALFAEIDAELDTAREALTTGTATLDTASLPLVGGGAGDVDGVIADIHRHNDERRAERPLFLTLDGSFHGKLVGSIQLTQNEPWRTPFTALSSPARFLPADEPELIGKIVEDERRSVLTLSLDKDTVRVVERDFPVVAAIFVEPVRGGSGMKTVTPELAEELHRLRDTLGCPLVVDEVQTGIGRTGAFFGSALLGIRGDYYTLAKAIGGGIVKNSVALIRQDRFLPAMEVIHSSTFAKDGLSASIALKVLEMVEADGGRVYQRVRERGQRLEAMLESVRADHSDVVSAVWGTGLMLALELRDQSNATSQAIREKAAHGFLGYVLAGFLLREHHIRVLPAGPRSGFLRFSPSLYITDEEIDRTETALRSLFTALRDQDGDRLVLS"}, "smiles": ["[H]/N=C(/N)NCCC[C@H](/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["EQJ"]}, "7ujk__1__1.A_1.B__1.V_1.Z": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mg+2]", "[H]/N=C(/N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MG", "NB9", "HSR-HSR"]}, "7gh7__1__1.A_2.A__1.B_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](C)c1cccc(C#N)c1", "CS(C)=O"], "ccd_codes": ["Q36", "DMS"]}, "7z57__1__1.A__1.B_1.C_1.J": {"sequences": {"1.A": "AHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL"}, "smiles": ["O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["IGB", "IGB", "MPD"]}, "7dij__1__1.A__1.F_1.J": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDKTNNHNNNHSNNQSSENNGYSNGSHSSDLSLENPTDYFVLLIINNLLIHTPESVLYKALTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKDNMDVFLKKYVLKNDKHNTNNNNNNNNNMDYSFTETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKINGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAENDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYFEENDKYINDMQNKVNDPTVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVIITTKEKANEYIANVDGEFKKVLIE"}, "smiles": ["OCCO", "CC(C)(C)c1cc(O)c(CN)c(C(C)(C)C)c1"], "ccd_codes": ["EDO", "H8F"]}, "8bz6__1__1.A__1.G_1.I": {"sequences": {"1.A": "GMRNLKDRVLNSLKGNKKDIKISVVVPTYNTELEGLKNLMASIDKQTMNPDEYELVFVDDGSTTDTYERLQEFAETRPNMTVKQIENSGWGSRPRNIATKMAKGEYILYLDHDDTVFPETFERVYNFGKENNLDVVSGKEVRTNGWSWGWKQFSENNPHAEEMGIECLLPMTPHKFYKREFLLENDITFDDGARVLWEDVYFNSKAFIHGAKVGILADYPTYYWIATGANNSSSFGRDPHEKWNQINKLFNFFKDNIKEQRDLDFMLTHWYRSRVLGILGQWLLKNNNERIDIEFNYAKKLAEELIPAYISENLDKNNQVKDYLLRQGDLDSLKKLAQIDAGITALSYVEDAYFKEDKLFFKTSTKMTYEDKEDFFIEKTADRMERILPEEIKSKLPKEFFDYSDDLAEFTYEPSIKGRNSRATWKIDGSTSNVEVVNKKANLYKIEGEMSFSVQINDYILDAADKKQPWDIATRFTGLGYTSHRALTIGKILIKTALINNKTMIVYKNASGLISLDVGSSVRSIVEDSGVKREQILIDKTSGKVTIPLNEIHVFGESLIEGNAELKPVGISDADPINVKAKLIGEANKARVEVLLGDEKLSGEYHLVTNIQGKKDKQQIKITL", "1.B": "GMRNLKDRVLNSLKGNKKDIKISVVVPTYNTELEGLKNLMASIDKQTMNPDEYELVFVDDGSTTDTYERLQEFAETRPNMTVKQIENSGWGSRPRNIATKMAKGEYILYLDHDDTVFPETFERVYNFGKENNLDVVSGKEVRTNGWSWGWKQFSENNPHAEEMGIECLLPMTPHKFYKREFLLENDITFDDGARVLWEDVYFNSKAFIHGAKVGILADYPTYYWIATGANNSSSFGRDPHEKWNQINKLFNFFKDNIKEQRDLDFMLTHWYRSRVLGILGQWLLKNNNERIDIEFNYAKKLAEELIPAYISENLDKNNQVKDYLLRQGDLDSLKKLAQIDAGITALSYVEDAYFKEDKLFFKTSTKMTYEDKEDFFIEKTADRMERILPEEIKSKLPKEFFDYSDDLAEFTYEPSIKGRNSRATWKIDGSTSNVEVVNKKANLYKIEGEMSFSVQINDYILDAADKKQPWDIATRFTGLGYTSHRALTIGKILIKTALINNKTMIVYKNASGLISLDVGSSVRSIVEDSGVKREQILIDKTSGKVTIPLNEIHVFGESLIEGNAELKPVGISDADPINVKAKLIGEANKARVEVLLGDEKLSGEYHLVTNIQGKKDKQQIKITL"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["UPG", "MG", "UPG", "MG"]}, "8chc__1__1.A__1.B": {"sequences": {"1.A": "SAERRALKIGVNGIPVTLEPINAISNVGPRIVNQIFDTLVVRDFFSNGAPGNGINLMPSLAESWERIDDKSVRFKLRQKVMFHDGVEMTADDVAYTFSSERLWGPDAIKVIPLGGSYALDFDEPVVEDKYTVVIRTKTPTPLTESYMASWMGRIVPKAYYKTLGTAAFGNKPVGTGPYKFVEFVANDRVVIEANDAYWGLKPTASKITYQLVAEPATRVAGLISGEYDIVTTLTPDDMALINSYPDLETRGNIVENFHMFTFNMNQPVFQSKPLRRALALAVNRPLIVQSLWMNKATIPNGFNFPNYGKTFDPNRRAMEYNIEEAKRLVKESGYDGTPITYHTMGNYYANAVPALMMMIEMWKQIGVTVVPKVYAPGGAPKDQDSYMRNWSNGQWMTDAWATMICEFGPKGQVQKRWGWKAPAEFNDLCTKVSQIPDSKERFDAFNRLRDIFEEEAPAVILYQPFDVYAARKDVHWRPISFEMMEFRNNLAFGHHHHHH"}, "smiles": ["O=P(O)(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["Y45"]}, "7gmb__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"], "ccd_codes": ["DMS", "RIU"]}, "7ue6__1__1.A_2.A__2.C_2.F_2.G_2.H": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["OCCO", "CC(C)c1ncc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1F", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["EDO", "NDK", "ANP", "MG"]}, "7w79__1__1.A_1.B_2.A__1.C_1.F_1.G": {"sequences": {"1.A": "MSAAPVLSITNASVVYPDGISTVTALDSANVEIFPGELVAIVGESGSGKSTLLSIAGFLQEPTSGTVTLHGAEGLDATSTRREHIGFVFQQPNLLGSLTAREQLLITDHLRGIKPRKDRADELLARVGLKGLGGRRVAQLSGGQRQRVNIARALMGNPQLLLADEPTSALDARLSKEIVELLRDVTKEFALATLMVTHDRSQLAYADRFVEMADGKALQTA", "1.B": "MFLGIRDIRAAAGRFALIASVVGLITLLIVMLTGLTQGLGKQNTSAIEALAPHSVVFTTAGGSSPEFTSSEISEQQAERWKDSTPLGVSQTRIESDQNANTTAVMGLPEGTPLPDSVGGFIEQGALLPAELADFLHVRAGDHITLGGATVTVAGTVKTENYSHTPVVWVDTATWQLVSHTKAVGTVLLLNQEPTIQPQDNEVVTDLKGAFQAMPAYKSERSSLLSMQAFLYIISALVTVAFLTVWTLQRTRDIAVLAALGASKRYLLIDALGQAAIILAAGVALGAGIGALLGWLIAGSVPFSLGWVSVLGPALGIWLLGLIGATIAVRNVTKVDPQIALGATA", "2.A": "MSAAPVLSITNASVVYPDGISTVTALDSANVEIFPGELVAIVGESGSGKSTLLSIAGFLQEPTSGTVTLHGAEGLDATSTRREHIGFVFQQPNLLGSLTAREQLLITDHLRGIKPRKDRADELLARVGLKGLGGRRVAQLSGGQRQRVNIARALMGNPQLLLADEPTSALDARLSKEIVELLRDVTKEFALATLMVTHDRSQLAYADRFVEMADGKALQTA", "2.B": "MFLGIRDIRAAAGRFALIASVVGLITLLIVMLTGLTQGLGKQNTSAIEALAPHSVVFTTAGGSSPEFTSSEISEQQAERWKDSTPLGVSQTRIESDQNANTTAVMGLPEGTPLPDSVGGFIEQGALLPAELADFLHVRAGDHITLGGATVTVAGTVKTENYSHTPVVWVDTATWQLVSHTKAVGTVLLLNQEPTIQPQDNEVVTDLKGAFQAMPAYKSERSSLLSMQAFLYIISALVTVAFLTVWTLQRTRDIAVLAALGASKRYLLIDALGQAAIILAAGVALGAGIGALLGWLIAGSVPFSLGWVSVLGPALGIWLLGLIGATIAVRNVTKVDPQIALGATA"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mn+2]", "[Mn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["ATP", "MN", "MN", "ATP", "MN", "MN"]}, "7mbw__1__1.A__1.E_1.F": {"sequences": {"1.A": "MGATRIQAVYRDTGVEAYRDNPFIEALPPLQESVNSAASLKSSLQLTSSDLQKSRVIRAHTICRIPDDYFQPLGTHLLLSERISVMIRGGYVGRNPKTGDLQKHLQNGYERVQTGELETFRFEEARSTAQSLLLIGCSGSGKTTSLHRILATYPQVIYHRELNVEQVVYLKIDCSHNGSLKEICLNFFRALDRALGSNYERRYGLKRHGIETMLALMSQIANAHVLGLLVIDEIQHLSRSRSGGSQEMLNFFVTMVNIIGVPVMLIGTPKAREIFEADLRSARRGAGFGAIFWDPIQQTQRGKPNQEWIAFTDNLWQLQLLQRKDALLSDEVRDVWYELSQGVMDIVVKLFVLAQLRALALGNERITAGLLRQVYQDELKPVHPMLEALRSGIPERIARYSDLVVPEIDKRLIQLQLDIAAIQEQTPEEKALQELDTEDQRHLYLMLKEDYDSSLLIPTIKKAFSQNPTMTRQKLLPLVLQWLMEGETVVSELEKPSKSKKVSPNSSSVDKLAAALEHHHHHH", "1.B": "MGATRIQAVYRDTGVEAYRDNPFIEALPPLQESVNSAASLKSSLQLTSSDLQKSRVIRAHTICRIPDDYFQPLGTHLLLSERISVMIRGGYVGRNPKTGDLQKHLQNGYERVQTGELETFRFEEARSTAQSLLLIGCSGSGKTTSLHRILATYPQVIYHRELNVEQVVYLKIDCSHNGSLKEICLNFFRALDRALGSNYERRYGLKRHGIETMLALMSQIANAHVLGLLVIDEIQHLSRSRSGGSQEMLNFFVTMVNIIGVPVMLIGTPKAREIFEADLRSARRGAGFGAIFWDPIQQTQRGKPNQEWIAFTDNLWQLQLLQRKDALLSDEVRDVWYELSQGVMDIVVKLFVLAQLRALALGNERITAGLLRQVYQDELKPVHPMLEALRSGIPERIARYSDLVVPEIDKRLIQLQLDIAAIQEQTPEEKALQELDTEDQRHLYLMLKEDYDSSLLIPTIKKAFSQNPTMTRQKLLPLVLQWLMEGETVVSELEKPSKSKKVSPNSSSVDKLAAALEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "ADP", "MG"]}, "7vmy__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MKKRKSSKVFKSTIAPEEKLRYIGNHKQAFDIEPLYPLALFEEFVATTGDCIIECSGKIKQDQLYPARIDLQFSDKHHFHNIHTSIDFLKRAASRTDVNLNLDILATFLAGNFDYSKVQNILAGIDLRQNLGESKLKLFIRIGDYPAKMAVAKHLCNITPESEAMLRSDTLHIGFDFYLDGRSAIELYPELKKDEFNHPFIYNQLKTILSPEALKPLPLCNLFGIGLSPANEANVLYYHLENIEDFLSYFPINDTARRVHDFYLQQEGSRRMWVALSESEMKAGRINNVNLYYSKAFTSQNP"}, "smiles": ["[Mg+2]", "CC(C)=CCCC(C)=CCS[P@](=O)(O)OP(=O)(O)O", "OCCN(CCO)C(CO)(CO)CO"], "ccd_codes": ["MG", "GST", "BTB"]}, "7s1c__1__1.A__1.C": {"sequences": {"1.A": "AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK"}, "smiles": ["CNCc1cccc(-c2ccsc2)c1"], "ccd_codes": ["5VA"]}, "7wua__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "MDLHKAMGQFFDAKGNIALPPQITLAGLSELFYQSDVDGGDRHCMRYWDYSTEGGVARDYNRREINTRIKSVAARLQQVAQPGDRVAILANNSPEYLFGFIGALYAGLVPVPLYDPSEPGHADHLTAVMADAQPAIVLTNNASAAAVRRFFSALPGAQRPRIISIDSLPDTLAQSYQIPTPSMAAAAINPVDLPAFLQYTSGSTRTPAGVVLTNRSIVTNVLQIFAAAQLKTPLRLVSWLPLHHDMGIILAVFITLLGLEFEMMSPRDFIQQPKRWIDQLDRREGDNAVYAVVPNFALELAARYATPSEGLDLSAVEGLIIGSEPVTEKAVEAFAETFGPYGLNRQNMRPSYGLAEASLLVTTPQTPQRPVISYFDREQLAANRAVIVDKGDNAVALTGVGQVVRPQNLVIVDPETRTEVADGTIGELWAHGENMAAGYLDRPEDTAETFHNTLAGRLENSRAAGVPEESTKWMATGDLGVIVDGELYITGRLKDLVIIAGRNHYPQDIEYTVDHASEHIRPAAVAAFAIEGDAVEQLIILAERDLDRDPSGDAEAIDAIRAAVTEAHGVVPADIRIVAPDEILRSSSGKIARRVNKKAYQESH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "CCCCCCCCCCCCCC(=O)O", "[Mg+2]"], "ccd_codes": ["ANP", "MYR", "MG"]}, "7fd6__1__1.A__1.B": {"sequences": {"1.A": "AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDTGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKVAYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNGVNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWENGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQAKGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGVQLEHHHHHH"}, "smiles": ["Cc1cccn2c(=O)c3cc4c(=O)n(Cc5cccnc5)cnc4nc3nc12"], "ccd_codes": ["4QU"]}, "8tl8__1__1.A__1.C": {"sequences": {"1.A": "MASSLRAAISKIKRDDVGQQVCPNYVMLRSSVTTKVVRNVVEYQIRTGGFFSCLAMLRPLQYAKRERLLGQRNLERISTRDILQTRDLHSLCMPTPDAPMSNHQASTMRELICSYFKVDHADGLKYIPMDERYSPSSLARLFTMGMAGLHITTEPSYKRVPIMHLAADLDCMTLALPYMITLDGDTVVPVAPTLSAEQLLDDGLKGLACMDISYGCEVDANSRPAGDQSMDSSRCINELYCEETAEAICVLKTCLVLNCMQFKLEMDDLAHNAAELDKIQMMIPFSERVFRMASSFATIDAQCFRFCVMMKDKNLKIDMRETTRLWTRSASDDSVATSSLSISLDRGRWVAADASDARLLVFPIRV", "1.B": "MASSLRAAISKIKRDDVGQQVCPNYVMLRSSVTTKVVRNVVEYQIRTGGFFSCLAMLRPLQYAKRERLLGQRNLERISTRDILQTRDLHSLCMPTPDAPMSNHQASTMRELICSYFKVDHADGLKYIPMDERYSPSSLARLFTMGMAGLHITTEPSYKRVPIMHLAADLDCMTLALPYMITLDGDTVVPVAPTLSAEQLLDDGLKGLACMDISYGCEVDANSRPAGDQSMDSSRCINELYCEETAEAICVLKTCLVLNCMQFKLEMDDLAHNAAELDKIQMMIPFSERVFRMASSFATIDAQCFRFCVMMKDKNLKIDMRETTRLWTRSASDDSVATSSLSISLDRGRWVAADASDARLLVFPIRV"}, "smiles": ["C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"], "ccd_codes": ["GCH", "GCH"]}, "7vrh__1__1.A__1.D": {"sequences": {"1.A": "GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKN", "1.B": "GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKN"}, "smiles": ["Nc1nc2c(ncn2COCCO)c(=O)[nH]1"], "ccd_codes": ["AC2"]}, "7rae__1__1.A__1.C": {"sequences": {"1.A": "SNAIPIFLSVLQSIEPEVVYAGYDNTQPDTSASLLTSLNELGERQLVRVVKWAKALPGFRNLHVDDQMTLIQYSWMGVMVFAMGWRSYKNVNSRMLYFAPDLVFNEQRMQKSTMYNLCVRMRHLSQEFVWLQVTQEEFLCMKALLLFSIIPVEGLKNQKYFDELRMNYIKELDRVISFQGKNPTSSSQRFYQLTKLLDSLQPIVRKLHQFTFDLFVQSQSLSVEFPEMMSEIISAQVPKILAGMVKPLLFHKQ", "1.B": "QALLRYLLDKDD"}, "smiles": ["C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"], "ccd_codes": ["DHT"]}, "7vdp__1__1.A__1.E_1.F": {"sequences": {"1.A": "SQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELKHKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDFCPP", "1.C": "MQPPPAQPPAPPASQLSGSQTGGSSSVKKAPHPAVTSAGTPKRVIVQASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNESGQEDKKRLLLGLDR"}, "smiles": ["OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1", "OCCO"], "ccd_codes": ["65L", "EDO"]}, "8jkp__1__2.A__2.B_2.C_2.D_2.E": {"sequences": {"2.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH", "1.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH"}, "smiles": ["Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O", "OCC(O)CO", "[Fe+3]", "[Fe+3]", "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O", "OCC(O)CO", "[Fe+3]", "[Fe+3]"], "ccd_codes": ["TMP", "CRY", "FE", "FE", "TMP", "CRY", "FE", "FE"]}, "5sjg__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cnc(C)n2nc(CCc3nc(N4CCCC4=O)cn3C)nc12"], "ccd_codes": ["K2L"]}, "7sa0__1__1.A__1.F": {"sequences": {"1.A": "MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["O=C(O)c1cc(C(F)(F)F)ccc1N[C@@H]1CCc2[nH]c3ccccc3c2C1"], "ccd_codes": ["8KQ"]}, "7q7c__1__1.A__1.B_1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMENFNNFYILTSKELGRGKFAVVRQCISKSTGQEYAAKFLKKRRRGQDCRAEILHEIAVLELAKSCPRVINLHEVYENTSEIILILEYAAGGEIFSLCLPELAEMVSENDVIRLIKQILEGVYYLHQNNIVHLDLKPQNILLSSIYPLGDIKIVDFGMSRKIGHACELREIMGTPEYLAPEILNYDPITTATDMWNIGIIAYMLLTHTSPFVGEDNQETYLNISQVNVDYSEETFSSVSQLATDFIQSLLVKNPEKRPTAEICLSHSWLQQWDFENLFHPEETSSSSQTQDHSVRSSEDKTSKSS"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ADP"]}, "8fx1__1__1.A__1.C": {"sequences": {"1.A": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL", "1.B": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL"}, "smiles": ["O=c1[nH]cnc2c(CN[C@@H](CO)CCP(=O)(O)O)c[nH]c12", "O=c1[nH]cnc2c(CN[C@@H](CO)CCP(=O)(O)O)c[nH]c12"], "ccd_codes": ["YC9", "YC9"]}, "8b9u__1__1.A_1.B__1.C_1.H": {"sequences": {"1.A": "MFERFTDRARRVVVLAQEEARMLNHNYIGTEHILLGLIHEGEGVAAKSLESLGISLEGVRSQVEEIIGQGQQAPSGHIPFTPRAKKVLELSLREALQLGHNYIGTEHILLGLIREGEGVAAQVLVKLGAELTRVRQQVIQLLSG", "1.B": "MFERFTDRARRVVVLAQEEARMLNHNYIGTEHILLGLIHEGEGVAAKSLESLGISLEGVRSQVEEIIGQGQQAPSGHIPFTPRAKKVLELSLREALQLGHNYIGTEHILLGLIREGEGVAAQVLVKLGAELTRVRQQVIQLLSG"}, "smiles": ["CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC=O)C(C)C", "O=CO"], "ccd_codes": ["MLE-VAL-MAA-E9M-GLY", "CBX"]}, "7gee__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CCc1cccc(F)c1"], "ccd_codes": ["NIJ"]}, "7mgt__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTTENLYFQGAMDPEFGGRARVREYSRAELVIGTLCRVRVYSKRPAAEVHAALEEVFTLLQQQEMVLSANRDDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGTFNPALGAVVKLWNIGFDRAAVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQAGMQLDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGDVRSAAAQRLEWNVGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDPVTGFPAHTDVDSVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDALFIFPDKRVRASAGIVDRVRVLDARFVLER"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "MG", "ZD4"]}, "7ufc__1__2.A__2.B_2.C": {"sequences": {"2.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH", "1.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1"], "ccd_codes": ["HEM", "NJO", "HEM", "NJO"]}, "8c6n__1__1.A__1.B": {"sequences": {"1.A": "MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGS"}, "smiles": ["COc1ccc(/C=C2\\S/C(=N\\c3ccccc3)NC2=O)cc1O"], "ccd_codes": ["TN0"]}, "8coq__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS", "1.B": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "COc1ccccc1-c1nc(N)nc(N)c1C#CC1CC1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "COc1ccccc1-c1nc(N)nc(N)c1C#CC1CC1"], "ccd_codes": ["NDP", "VDT", "NDP", "VDT"]}, "7zxz__1__2.A_2.B__2.E": {"sequences": {"2.A": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGTTEANAWASTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "2.B": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGTTEANAWASTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "1.A": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGTTEANAWASTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "1.B": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGTTEANAWASTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ"}, "smiles": ["O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CC(=O)[C@H](c2cc(CS)cc(CS)c2)C1=O", "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CC(=O)[C@H](c2cc(CS)cc(CS)c2)C1=O"], "ccd_codes": ["K9R", "K9R"]}, "8sf3__1__1.A__1.B_1.C": {"sequences": {"1.A": "MAHHHHHHMSDNPHSLHPLSSDSTSQALHSSTKPPATPHEGEFHSVRDSNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYWKTTWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRVCFYFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMIPFAAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARGTKPIPLKDVADEALKECEEEGMSIACLVAENMNRQSCKMKEGRDTWYGDALARLTPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTFMYSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDYSRWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEPINVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATLPFFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTYFGVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTHPAVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGPLATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVVEDLIAEHQRLCSQN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "CC(=O)[O-]"], "ccd_codes": ["AMP", "ACT"]}, "7t39__1__1.A__1.B": {"sequences": {"1.A": "GAVKLNPDFSDAKENFYRVANWLVERWHFIMLNDTKRNTIYNAAIQKAVCLGSKSVLDIGAGTGILSMFAKKAGAHSVYACELSKTMYELACDVVAANKMEAGIKLLHTKSLDIEIPKHIPERVSLVVTETVDAGLFGEGIVESLIHAWEHLLLQPKTKGESANCEKYGKVIPASAVIFGMAVECAEIRRHHRVGIKDIAGIHLPTNVKFQSPAYSSVDTEETIEPYTTEKMSRVPGGYLALTECFEIMTVDFNNLQELKSLATKKPDKIGIPVIKEGILDAIMVWFVLQLDDEHSLSTSPSEETCWEQAVYPVQDLADYWIKPGDHVMMEVSCQDCYLRIQSISVLGLECEMDVAKSFTQNKDLLSLGNEAELCSALANLQTSKPDAVEQTCILESTEIALLNNIPYHEGFKMAMSKVLSSLTPEKLYQTMDTHCQNEMSSGTGQSNTVQNILEPFYVLDVSEGFSVLPVIAGTLGQVKPYSSVEKDQHRIALDLISEANHFPKETLEFWLRHVEDESAMLQRPKSDKLWSIIILDVIEPSGLIQQEIMEKAAISRCLLQSGGKIFPQYVLMFGLLVESQTLLEENAVQGTERTLGLNIAPFINQFQVPIRVFLDLSSLPCIPLSKPVELLRLDLMTPYLNTSNREVKVYVCKSGRLTAIPFWYHMYLDEEIRLDTSSEASHWKQAAVVLDNPIQVEMGEELVLSIQHHKSNVSITVKQ"}, "smiles": ["CCc1ncccc1CNCCCCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["EJB"]}, "7fxi__1__1.A__1.D": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["CC1(C)[C@H](C(=O)Nc2ccccc2-c2ccccc2)[C@@H]1C(=O)O"], "ccd_codes": ["RJM"]}, "8erd__1__1.A__1.B": {"sequences": {"1.A": "FMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["C[C@H]1CCCN1C(=O)c1ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c1"], "ccd_codes": ["WQ6"]}, "8bq4__1__1.B__1.D": {"sequences": {"1.B": "MGHHHHHHENLYFQGHFVQQKVKVFRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFHRENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGSDGRFLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYRVSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTLKDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDIIRGSEPEEELGPGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQYDAKKKAAHAAKTVKHGAGAEISTVHPEQYAKRFLDFITNIFA", "1.A": "MGHHHHHHENLYFQGHFVQQKVKVFRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFHRENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGSDGRFLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYRVSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTLKDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDIIRGSEPEEELGPGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQYDAKKKAAHAAKTVKHGAGAEISTVHPEQYAKRFLDFITNIFA"}, "smiles": ["Cc1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1", "Cc1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1"], "ccd_codes": ["QZR", "QZR"]}, "8am8__1__1.A__1.C_1.J": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTTKPNAETVASRRGFLRATTVAAAASSSLGVLTMTDAQAASASFSAEYDIVVVGSGCAGLTSALFSRWHGNSVVVLEKAAALGGTTFKSAFAYWVPNNVPMRAAGIADPKPDFLKYVARVTRPQFYDPEHPTLGLTQWEYDMCEAIYDSASPAAELLAQKGALPYRHVPFATDYFSELPEDKAKSGRVLTPKDGSPSMANGGQVAIRTLSTAARRDGIAFKTGHRVQRVILNSKGEAIGIEALKDDNSVVRIRARKAVIFGSGGFTHDPELRSNFLNVPVYGGCAAFTNEGDLVRITSSLGVQLRNMNHAWLCPVTFEKAIGRDGSMSGMFSVAGDSMIFVDKRGKRVVNEKLNYNELCQKLFEWDGAKVEYPNLVLISIWDQRSQDHSASNDYGSAIVPPGADDRHVIKSDTLDGLSQQISLRLKKYAGQIGHMELSSDFNANLRESILRFNGFASTGKDEDFHRGERASDVLFNGSTKKEPDQKNPTMWPISSVGPYYAALVGGGTLDTKGGPKTNTHGQILDIHDKPIRGLYGVGNCVASASSGAYWAGGATLGPMIAFAYRAANAAHGEPKRT", "1.B": "MGSSHHHHHHSSGLVPRGSHMTTKPNAETVASRRGFLRATTVAAAASSSLGVLTMTDAQAASASFSAEYDIVVVGSGCAGLTSALFSRWHGNSVVVLEKAAALGGTTFKSAFAYWVPNNVPMRAAGIADPKPDFLKYVARVTRPQFYDPEHPTLGLTQWEYDMCEAIYDSASPAAELLAQKGALPYRHVPFATDYFSELPEDKAKSGRVLTPKDGSPSMANGGQVAIRTLSTAARRDGIAFKTGHRVQRVILNSKGEAIGIEALKDDNSVVRIRARKAVIFGSGGFTHDPELRSNFLNVPVYGGCAAFTNEGDLVRITSSLGVQLRNMNHAWLCPVTFEKAIGRDGSMSGMFSVAGDSMIFVDKRGKRVVNEKLNYNELCQKLFEWDGAKVEYPNLVLISIWDQRSQDHSASNDYGSAIVPPGADDRHVIKSDTLDGLSQQISLRLKKYAGQIGHMELSSDFNANLRESILRFNGFASTGKDEDFHRGERASDVLFNGSTKKEPDQKNPTMWPISSVGPYYAALVGGGTLDTKGGPKTNTHGQILDIHDKPIRGLYGVGNCVASASSGAYWAGGATLGPMIAFAYRAANAAHGEPKRT"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C1C=CCCC1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C1C=CCCC1"], "ccd_codes": ["FAD", "A2Q", "FAD", "A2Q"]}, "7r9n__1__1.B__1.E": {"sequences": {"1.B": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS", "1.A": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS"}, "smiles": ["CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21"], "ccd_codes": ["F97"]}, "8r3p__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MFDKIDQLGVNTIRTLSIEAVQKANSGHPGLPMGAAPMAYALWTKHLKVNPTTSKNWADRDRFVLSAGHGSAMLYSLLHLAGYQVTIDDLKQFRQWDSKTPGHPEVHHTDGVEATTGPLGQGIAMAVGMAMAEAHLAATYNKENFNVMDHYTYAICGDGDLMEGVSQEASSMAGHMKLGKLIVLYDSNDISLDGPTSKAFTENVGARYEAYGWQHILVKDGNDLEAISKAIEEAKAETDKPTLIEVKTVIGYGAPKEGTSAVHGAPLGEDGIKMAKEVYGWEYPDFTVPEEVAARFHQTMIEEGQKAEDAWNEMFANYKKAYPELAQQFEDAFDGKLPENWDAELPTYEVGSSQASRVSSKEVIQELSKAIPSFWGGSADLSGSNNTMVAADKDFTPEHYEGRNIWFGVREFAMASAMNGIQLHGGTRIYGGTFFVFVDYLRPAVRLAAIQHTPVVYVLTHDSVAVGEDGPTHEPIEQLASVRCMPGVQVIRPADGNETRAAWKVAMETTDAPTILVLSRQNLPVLPSTKEVADEMVKKGAYVLSPSQGETPEGILIATGSEVDLAVKAQKELAEKGKDVSVVSMPSFDLFEKQSSEYKESVLPKSVKKRVAIEAAASFGWERYVGTEGATITIDHFGASAPGTKILEEFGFTVENVVNTYNQLSENLYFQGLEHHHHHH", "1.B": "MFDKIDQLGVNTIRTLSIEAVQKANSGHPGLPMGAAPMAYALWTKHLKVNPTTSKNWADRDRFVLSAGHGSAMLYSLLHLAGYQVTIDDLKQFRQWDSKTPGHPEVHHTDGVEATTGPLGQGIAMAVGMAMAEAHLAATYNKENFNVMDHYTYAICGDGDLMEGVSQEASSMAGHMKLGKLIVLYDSNDISLDGPTSKAFTENVGARYEAYGWQHILVKDGNDLEAISKAIEEAKAETDKPTLIEVKTVIGYGAPKEGTSAVHGAPLGEDGIKMAKEVYGWEYPDFTVPEEVAARFHQTMIEEGQKAEDAWNEMFANYKKAYPELAQQFEDAFDGKLPENWDAELPTYEVGSSQASRVSSKEVIQELSKAIPSFWGGSADLSGSNNTMVAADKDFTPEHYEGRNIWFGVREFAMASAMNGIQLHGGTRIYGGTFFVFVDYLRPAVRLAAIQHTPVVYVLTHDSVAVGEDGPTHEPIEQLASVRCMPGVQVIRPADGNETRAAWKVAMETTDAPTILVLSRQNLPVLPSTKEVADEMVKKGAYVLSPSQGETPEGILIATGSEVDLAVKAQKELAEKGKDVSVVSMPSFDLFEKQSSEYKESVLPKSVKKRVAIEAAASFGWERYVGTEGATITIDHFGASAPGTKILEEFGFTVENVVNTYNQLSENLYFQGLEHHHHHH"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]"], "ccd_codes": ["TPP", "MG"]}, "8azl__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1F"], "ccd_codes": ["OI3"]}, "8szq__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSRKEEQEVQATLESEEVDLNAGLHGNWTLENAKARLNQYFQKEKIQGEYKYTQVGPDHNRSFIAEMTIYIKQLGRRIFAREHGSNKKLAAQSCALSLVRQLYHLGVIEAYSGLTKKKEGETVEPYKVNLSQDLEHQLQNVIQELNLEIVPPPEDPFLPVVLNLGKLAHFEPSQRQNQIGVVPWSPPQSNWNPWTSSNIDEGPLAYATPEQISMDLKNELMYQLEQDHDLQAILQERELLPVKKFESEILEAISQNSVIIIRGATGCGKTTQVPQFILDDFIQNDRAAECNIVVTQPRRISAVSVAERVAYERGEEPGKSCGYSVRFESVLPRPHASIMFCTVGVLLRKLEAGIRGISHVIVDEIHERDINTDFLLVVLRDVVQAYPEVRIVLMSATIDTSMFCEYFFNCPIIEVYGRTYPVQEYFLEDCIQMTHFVPPPKDKKKKEKDDDGFEDDDANCNLICGDEYGPETRMSMAQLNEKETPFELIEALLKYIETLNVPGAVLVFLPGWNLIYTMQKHLEMNPHFGSHRYQILPLHSQIPREEQRKVFDPVPSGVTKVILSTNIAETSITINDVVYVIDSCKQKVKLFTAHNNMTNYATVWASKTNLEQRKGRAGRVRPGFCFHLCSRARFERLETHMTPEMFRTPLHEIALSIKLLRLGGIGQFLAKAIEPPPLDAVIEAEHTLRELDALDANDELTPLGRILAKLPIEPRFGKMMIMGCIFYVGDAVCTISAATCFPEPFISEGKRLGYVHRNFAGNRFSDHVALLSVFQAWDDARMGGEEAEIRFCEHKRLNMATLRMTWEAKVQLKEILINSGFPEDCLLTQVFTNTGPDNNLDVVISLLAFGVYPNVCYHKEKRKILTTEGRNALIHKSSVNCPFSSQDMKYPSPFFVFGEKIRTRAISAKGMTLVTPLQLLLFASKKVQSDGQIVLVDDWIRLQISHEAAACITALRAAMEALVVEVTKQPNIISQLDPVNEHMLNMIRQISRPSAAGINLMIDYKDDDDK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8azp__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["OH9"]}, "7oj6__1__1.A_1.C__1.Y": {"sequences": {"1.A": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl"], "ccd_codes": ["VFE"]}, "8pji__1__1.A__1.E": {"sequences": {"1.A": "MDNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVMPEGAHHHHHH"}, "smiles": ["O=C(NC1CCCC1)c1cn(-c2cccc(O)c2)cn1"], "ccd_codes": ["ZJF"]}, "7x2y__1__1.B__1.R_1.S": {"sequences": {"1.B": "MNAGHQLRLGVAGLGRAFTLMLPTLQQDPRIKLVAACDPRGSARAQFASDFRAPVYPDIEGLASNPDVEAIYIASPHQFHAQQARIAARHGKHVLVEKPMALSLGDCDEMIQHCRDAGVHLIVGHCHSFDTPYLSAREIVQSGELGPVRMVHALNYTDFLYRPRRPEELRTEEGGGVVFSQAAHQVDIVRLLVGTRVRRVRAITGDWDPMRPTQGAYSALLWFEGGAFASISYNGYGHFDSDEWCDWIGEMGGDKSPEAYGAARRKLATVGSAQEEANLKAAATYGGPGYVAAATDAQPIWHQHFGPIVVSCERGDIRPLPDSVCVYADLAKERRSLQRPVVPRFEVIDELYHAVVNEIKPLHDGVWARATLEVCLALLDSAGSGKDVELPR", "1.A": "MNAGHQLRLGVAGLGRAFTLMLPTLQQDPRIKLVAACDPRGSARAQFASDFRAPVYPDIEGLASNPDVEAIYIASPHQFHAQQARIAARHGKHVLVEKPMALSLGDCDEMIQHCRDAGVHLIVGHCHSFDTPYLSAREIVQSGELGPVRMVHALNYTDFLYRPRRPEELRTEEGGGVVFSQAAHQVDIVRLLVGTRVRRVRAITGDWDPMRPTQGAYSALLWFEGGAFASISYNGYGHFDSDEWCDWIGEMGGDKSPEAYGAARRKLATVGSAQEEANLKAAATYGGPGYVAAATDAQPIWHQHFGPIVVSCERGDIRPLPDSVCVYADLAKERRSLQRPVVPRFEVIDELYHAVVNEIKPLHDGVWARATLEVCLALLDSAGSGKDVELPR"}, "smiles": ["O=C(O)c1cccc(O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)c1cccc(O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["3HB", "NAD", "3HB", "NAD"]}, "7lbv__1__1.A__1.B": {"sequences": {"1.A": "GSHMSGRAPAPVAATTQPKLVTGDITSTDQSGTNLFFGKKIVRNARGAIMKVDRTWPAAVPAPLPDVRADSSTRMLLGPVVDLAVNEHPEGVFYRIPALATASNGDLLASYDLRPGSAGDAPNPNSIVQRRSRDNGRTWGPQTVIHAGTPGRRKVGYSDPSYLVDPATGRILNFHVKSYDRGFATSEVGTDPDDRHVLHAEVSTSTDNGHTWTHRDITREITSDPTTRTRFVASGQGIALLHGPHAGRLIAQMTVRNSVGQQAQSIYSDDHGITWHAGNPVGRMMDENKVVELSDGTLMLNSRDAARSGRRKVAYSQDGGLTWGPVKLVDDLIDPTNNAQIIRAYPNARAGSAKARILLFTNARNATERVNGTLSVSCDDGRTWVSHQTYMPGEVGYTTAAVQSDGALGVLWERDGIRYSTIPMGWLNSVCPLAPSGRPTSGKPTSGTSLPPTAT"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O"], "ccd_codes": ["DAN"]}, "7kb8__1__1.A__1.E": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPRVPFSDKVSLALGSVWDKIKNLFSRQESKDPAEGNGAQPEATPGDGDKPEETQEKAEKDEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTAGKTLFGKMLDYLQGSGETPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.B": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCREKGRKEKESLQQLAEVTREGFRLKKILIEEWKTAREEKQSKLLELQAGKKSLEDQVETLRAAKEEAERPEKEAKDQHRKLWEEQQAAAKARREQERAASAFQELDDNMDGMVSLAELQTHPELDTDGDGALSEEEAQALLSGDTQTDTTSFYDRVWAAIRDKYRSEVPPTDIPVPEETEPKEEKPPVLPPTEEEEEEEEEPEEEEEEEEEEEEAPPPLQPPQPPSPTEDEKMPPYDEETQAIIDAAQEARSKFEEVERSLKEMEESIRSLEQEISFDFGPSGEFAYLYSQCYELTTNEYVYRLCPFKLVSQKPKHGGSPTSLGTWGSWAGPDHDKFSAMKYEQGTGCWQGPNRSTTVRLLCGKETVVTSTTEPSRCEYLMELMTPAACPEPPPEAPSDGDSAWSHPQFEKLETKHHHHHH"}, "smiles": ["[N-]=[N+]=Nc1ccc(NCCCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1"], "ccd_codes": ["WA7"]}, "7zbv__1__1.A__1.B_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGENLYFQGGTDHDKFLDDAEKHYLPKTYTFDNGTFIIRAGDKVSEEKIKRLYWASREVKSQFHRVVGNDKALEVGNADDVLTMKIFNSPEEYKFNTNINGVSTDNGGLYIEPRGTFYTYERTPQQSIFSLEELFRHEYTHYLQARYLVDGLWGQGPFYEKNRLTWFDEGTAEFFAGSTRTSGVLPRKLILGYLAKDKVDHRYSLKKTLNSGYDDSDWMFYNYGFAVAHYLYEKDMPTFIKMNKAILNTDVKSYDEIIKKLSDDANKNTEYQNHIQELVDKYQGAGIPLVSDDYLKDHGYKKASEVYSEISKAASLTNTSVTAEKSQYFNTFTLRGTYTGETSKGEFKDWDEMSKKLDGTLESLAKNSWSGYKTLTAYFTNYRVTSDNKVQYDVVFHGVLTDNG"}, "smiles": ["[Zn+2]", "O=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O"], "ccd_codes": ["ZN2", "ITO"]}, "7ueo__1__1.A_2.A__2.B_2.C_2.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "OCCO"], "ccd_codes": ["MG", "ANP", "EDO"]}, "7s14__1__1.A_1.B__1.E_1.K": {"sequences": {"1.A": "SNAMTQLTREQVLELFHQRSSTRYYDPAKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALAKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVRWVG", "1.B": "SNAMTQLTREQVLELFHQRSSTRYYDPAKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALAKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVRWVG"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCCO"], "ccd_codes": ["FMN", "EDO"]}, "5sem__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1c(C(F)(F)F)nc2ccc(CCc3nc(-c4ccccc4)cn3C)nn12"], "ccd_codes": ["IG6"]}, "7ueu__1__1.A_2.A__2.C_2.D_2.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](N)(=O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "OCCO"], "ccd_codes": ["AN2", "MG", "EDO"]}, "7szr__1__1.A__1.G": {"sequences": {"1.A": "GSALEKVPVEEYLVHALQGSVSSGQAHSLASLAKTWSSGSAKLQRLGPETEDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPDGLGKSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPRGNS"}, "smiles": ["CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21"], "ccd_codes": ["DYQ"]}, "7oy5__1__1.A__1.C": {"sequences": {"1.A": "SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQ", "1.B": "SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQ"}, "smiles": ["c1ccc(CNc2nc(Nc3cc(C4CC4)n[nH]3)c3sccc3n2)cc1", "c1ccc(CNc2nc(Nc3cc(C4CC4)n[nH]3)c3sccc3n2)cc1"], "ccd_codes": ["39I", "39I"]}, "8sft__1__1.A__1.E_1.F": {"sequences": {"1.A": "MNPETMNENGKSLKILFTALFGPGHLNACLGIGSLLRKRGHQIYFAHFPRHRATIEKHGFLFISLLDYAEPEFPIVDMLPDIGIIAKFAFERMHKLTPLELFRHASGKHTFAGMVNGSKGENYAMMKIVKEYKPDVCLADYLFNMPWMFTVDCPVIPVKSVNPIELYNGPPALTGCSIHDPPSVREEIEQLARKSELELESELEKLFAHFNVPLVSYNYAQQLGIYIYPGPLDYKELGSPKENWVRLDSSIRSTEISNFELPEKLKDKPGKLIYVSMGSLASAVTELLTMILTPLANSPHRFIVSTGPNGDSIKLYDNMWGDKFINQVALLPKVDLFITHGGSNSLIEGLTAGKPLIAIPQFGDQLDNAQRIADLGLGVRLNLHEFSGEKLLKAIEDVLNDEKINANVARVSEELKKSDSKDKVISLIEKLARDKKL"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"], "ccd_codes": ["UDP", "KMP"]}, "8c6q__1__1.A__1.C": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1"], "ccd_codes": ["TU5"]}, "7xxd__1__1.B__1.K_1.L": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.A": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.C": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.D": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CNCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CNCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CNCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CNCC(=O)O"], "ccd_codes": ["FAD", "MGY", "FAD", "MGY", "FAD", "MGY", "FAD", "MGY"]}, "7f6w__1__2.A__2.B": {"sequences": {"2.A": "MADLDPSQYFETRSRQIQELRKTHEPNPYPHKFHVSISNPEFLAKYAHLKKGETLPEEKVSIAGRIHAKRESGSKLKFYVLHGDGVEVQLMSQLQDYCDPDSYEKDHDLLKRGDIVGVEGYVGRTQPKKGGEGEVSVFVSRVQLLTPCLHMLPADHFGFKDQETRYRKRYLDLIMNKDARNRFITRSEIIRYIRRFLDQRKFIEVETPMMNVIAGGATAKPFITHHNDLDMDMYMRIAPELFLKQLVVGGLDRVYEIGRQFRNEGIDMTHNPEFTTCEFYQAYADVYDLMDMTELMFSEMVKEITGSYIIKYHPDPADPAKELELNFSRPWKRINMIEELEKVFNVKFPSGDQLHTAETGEFLKKILVDNKLECPPPLTNARMLDKLVGELEDTCINPTFIFGHPQMMSPLAKYSRDQPGLCERFEVFVATKEICNAYTELNDPFDQRARFEEQARQKDQGDDEAQLVDETFCNALEYGLPPTGGWGCGIDRLAMFLTDSNTIREVLLFPTLKPDVLEHHHHHH", "1.A": "MADLDPSQYFETRSRQIQELRKTHEPNPYPHKFHVSISNPEFLAKYAHLKKGETLPEEKVSIAGRIHAKRESGSKLKFYVLHGDGVEVQLMSQLQDYCDPDSYEKDHDLLKRGDIVGVEGYVGRTQPKKGGEGEVSVFVSRVQLLTPCLHMLPADHFGFKDQETRYRKRYLDLIMNKDARNRFITRSEIIRYIRRFLDQRKFIEVETPMMNVIAGGATAKPFITHHNDLDMDMYMRIAPELFLKQLVVGGLDRVYEIGRQFRNEGIDMTHNPEFTTCEFYQAYADVYDLMDMTELMFSEMVKEITGSYIIKYHPDPADPAKELELNFSRPWKRINMIEELEKVFNVKFPSGDQLHTAETGEFLKKILVDNKLECPPPLTNARMLDKLVGELEDTCINPTFIFGHPQMMSPLAKYSRDQPGLCERFEVFVATKEICNAYTELNDPFDQRARFEEQARQKDQGDDEAQLVDETFCNALEYGLPPTGGWGCGIDRLAMFLTDSNTIREVLLFPTLKPDVLEHHHHHH"}, "smiles": ["NCCCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["KAA", "KAA"]}, "7bbn__1__1.B__1.E_1.F": {"sequences": {"1.B": "SKEKFERTKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIIRGSALKALEGEAEWEAKIIELAEALDSYIPEPERAIDQPFLLPIEDVFSISGRGTVVTGRVERGIVKVGEEVEIVGIKDTTKTTCTGVEMFRKLLDEGRAGENVGVLLRGTKRDEIERGQVLAKPGSITPHTTFESEVYVLSKDEGGRHTPFFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMTVTLIHPIAMDEGLRFAIREGGRTVGAGVVAKIIA", "1.A": "SKEKFERTKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIIRGSALKALEGEAEWEAKIIELAEALDSYIPEPERAIDQPFLLPIEDVFSISGRGTVVTGRVERGIVKVGEEVEIVGIKDTTKTTCTGVEMFRKLLDEGRAGENVGVLLRGTKRDEIERGQVLAKPGSITPHTTFESEVYVLSKDEGGRHTPFFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMTVTLIHPIAMDEGLRFAIREGGRTVGAGVVAKIIA"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GDP", "MG", "GDP", "MG"]}, "8b1v__1__1.A_1.B__1.E": {"sequences": {"1.A": "MAGKSPEEEHPVKAYGWAVKDRTTGILSPFKFSRRATGDNDIRIKILYCGICHTDLTSVKNEYEFLSYPLVPGMEIVGIATEVGSKVTKIKVGEKVAVAAYLGTCGKCYNCVNDLENYCPEVIIGYGTPYHDGTINYGGLSNETVVNERFVLRFPEKLSPAGGAPLLSAGITAYSAMRNHGLDKPGIHLGVVGLGGLGHLAVKFAKAFGVRVTVISTTPSKKDEAINNLGADAFLFSRDDKQMRAAIGTFDAIIDTLAVVHPIAPLLDLLRSHGKLVLVGAPSKPLELPTIPLLSGGKSLIGSAAGNVKQTQEMLDFAAEHDITANIEVIPIDYINTAMERLDKGDIRFRFVVDIENTLTPPPEP", "1.B": "MAGKSPEEEHPVKAYGWAVKDRTTGILSPFKFSRRATGDNDIRIKILYCGICHTDLTSVKNEYEFLSYPLVPGMEIVGIATEVGSKVTKIKVGEKVAVAAYLGTCGKCYNCVNDLENYCPEVIIGYGTPYHDGTINYGGLSNETVVNERFVLRFPEKLSPAGGAPLLSAGITAYSAMRNHGLDKPGIHLGVVGLGGLGHLAVKFAKAFGVRVTVISTTPSKKDEAINNLGADAFLFSRDDKQMRAAIGTFDAIIDTLAVVHPIAPLLDLLRSHGKLVLVGAPSKPLELPTIPLLSGGKSLIGSAAGNVKQTQEMLDFAAEHDITANIEVIPIDYINTAMERLDKGDIRFRFVVDIENTLTPPPEP"}, "smiles": ["C/C=C1/C=[N+]2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2"], "ccd_codes": ["ORZ"]}, "7ouy__1__1.A_1.B__1.M_1.N": {"sequences": {"1.A": "GPGYQDPNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVAARLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRL", "1.B": "GPGYQDPNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVAARLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRL"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=N[O-]"], "ccd_codes": ["HEM", "NO2"]}, "8qnh__1__1.A__1.B": {"sequences": {"1.A": "HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD"}, "smiles": ["CC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1"], "ccd_codes": ["Z3N"]}, "7z9t__1__1.A__1.C": {"sequences": {"1.A": "MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME", "1.B": "MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME"}, "smiles": ["O=S(=O)(Nc1ccc2[nH]c(C3CCC3)nc2c1)c1ccccc1"], "ccd_codes": ["87B"]}, "7sh0__1__1.A__1.C_1.D_1.H": {"sequences": {"1.A": "MFHSSAMVNSHRKPMFNIHRGFYCLTAILPQICICSQFSVPSSYHFTEDPGAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSCLESDFTSGGVCHSDPKMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFLQGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHHHHHH"}, "smiles": ["[Zn+2]", "COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1", "[Na+]"], "ccd_codes": ["ZN2", "GIY", "NA"]}, "7vzz__1__1.A_1.B__1.AA_1.Y_1.Z": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH", "1.B": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH"}, "smiles": ["COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC(=O)[C@H](OC)/C=C/C=C(\\C)C2", "[Fe+3]", "NC(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["83Z", "FE", "CA0"]}, "5sh2__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2sc(N3CCOCC3)nc2c1"], "ccd_codes": ["J0O"]}, "7g0t__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC1(C(=O)O)CCCC1"], "ccd_codes": ["WLF"]}, "5shw__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["OCc1ccn2nc(-c3ccccc3)nc2c1"], "ccd_codes": ["JJ6"]}, "7twz__1__1.A__1.G_1.K": {"sequences": {"1.A": "MAHHHHHHMVQRIAMAPQGPEFSRFVMGYWRLMDWKMSPGELVSFIEQHLDLGVTTVDHADIYGDYQCEAAFGEALKRAPHLRSRMEIVSKCGIATRARAENTIGHYITDRDHIVLSAEQSLRNLATDHLDLLLIHRPDPLMDADEVAEAFLALHHSGKVRHFGVSNFTPAQFTLLQSRLPFTLATNQVEISPVHQPLLLDGTLDQLQQLRIRPMAWSCLGGGRLFNEECFQALRDELAQVAHELNADSIEQVVYAWVLRLPSQPLPIIGSGKIERVRSAIVAEKLSMTRQQWFRIRKAALGYDVP"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC(=O)[O-]"], "ccd_codes": ["NAP", "ACT"]}, "7nu0__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "GMQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAIAHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYRENDKGGKDWINPADVELTFDDKGRPVSAVLKADGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIEVMVQVNGKLRGKITVAADASKADLEAAALANEGAVKFMEGKPAKKIIVVPGRLVNIVV"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CC(C)C[C@H](N)CO"], "ccd_codes": ["ATP", "MG", "DCL"]}, "8im2__1__1.E__1.S_1.T_1.U": {"sequences": {"1.E": "MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM", "1.A": "MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM"}, "smiles": ["[Co+2]", "O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]", "C[C@H](O)CC(C)(C)O", "[Co+2]", "O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["CO", "NTD", "MPD", "CO", "NTD", "MPD"]}, "7gnk__1__1.A_1.B__1.T": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1"], "ccd_codes": ["S0X"]}, "7g10__1__1.A__1.D": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKELGVGFATRKVAGMAKPNTIISVNGDVITLKTESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTLKRKREDDKLVLELVMKGVTCTRVYERA"}, "smiles": ["O=c1cc(O)ccn1Cc1ccccc1Oc1ccccc1"], "ccd_codes": ["WMF"]}, "7vdq__1__1.A__1.E": {"sequences": {"1.A": "SQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELKHKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDFCPP", "1.C": "MQPPPAQPPAPPASQLSGSQTGGSSSVKKAPHPAVTSAGTPKRVIVQASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNESGQEDKKRLLLGLDR"}, "smiles": ["CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1"], "ccd_codes": ["64V"]}, "7b3i__1__1.A__1.I": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=c1[nH]nc2ccc(Sc3cccc(Cl)c3)nn12"], "ccd_codes": ["STK"]}, "7vhy__1__1.A__1.F": {"sequences": {"1.A": "GPSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRF"}, "smiles": ["COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5[nH]ncc45)C3)CCCC2)cc1"], "ccd_codes": ["6QI"]}, "8p44__1__1.A_1.B__1.E": {"sequences": {"1.A": "SMAMFYAHAFGGYDENLHAFPGISSTVANDVRKYSVVSVYNKKYNIVKNKYMWCNSQVNKRYIGALLPMFECNEYLQIGDPIHDLEGNQISIVTYRHKNYYALSGIGYESLDLCLEGVGIHHHVLETGNAVYGKVQHEYSTIKEKAKEMNALKPGPIIDYHVWIGDCVCQVTTVDVHGKEIMRMRFKRGAVLPIPNLV", "1.B": "SMAMFYAHAFGGYDENLHAFPGISSTVANDVRKYSVVSVYNKKYNIVKNKYMWCNSQVNKRYIGALLPMFECNEYLQIGDPIHDLEGNQISIVTYRHKNYYALSGIGYESLDLCLEGVGIHHHVLETGNAVYGKVQHEYSTIKEKAKEMNALKPGPIIDYHVWIGDCVCQVTTVDVHGKEIMRMRFKRGAVLPIPNLV"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(=O)[nH]cnc21"], "ccd_codes": ["WY8"]}, "7f83__1__1.B__1.J": {"sequences": {"1.B": "LQLFPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSSMAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLTITALSVERYFAICFPLRAKVVVTKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHEQGTDPWDTNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRGGTTMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLLRDQNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGSLEIAQISQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGFEPENLYFQ", "1.A": "LQLFPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSSMAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLTITALSVERYFAICFPLRAKVVVTKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHEQGTDPWDTNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRGGTTMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLLRDQNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGSLEIAQISQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGFEPENLYFQ"}, "smiles": ["Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1", "Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1"], "ccd_codes": ["1KQ", "1KQ"]}, "8u4w__1__1.A__1.E": {"sequences": {"1.A": "STKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAHDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT"}, "smiles": ["CC(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)c3cc4cccc(-c5cccc6c5C=NC6=O)c4o3)CC2)C1"], "ccd_codes": ["VHU"]}, "7fy8__1__1.A__1.I_1.J": {"sequences": {"1.A": "GSHMSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIVQNGKHFKFTITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNKLVTTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRI"}, "smiles": ["Cc1sc(NC(=O)C2=C(C(=O)O)CCC2)c(-c2nc(C(F)(F)F)no2)c1C1CC1", "N#C[S-]"], "ccd_codes": ["VI9", "SCN"]}, "8dmu__1__1.A__1.E_1.H": {"sequences": {"1.A": "GPLGSWPGKRTNLPENAFTQRMLQECGQMAKPDASVDLDNFKAISEQSPAEFGIDSCRVKAQPEDRSDRIREQIASAYPVIHERTLLLFISFLEHKLTFGSEQEKAIYKDMTVVDLVQRLLAKRCVWFFGANDYYRTMQGNIGNEGFEAVGTPAEKEPLTLTSVLSYDEIKLSALLYVSCHSEFINNGSRVNGGEVLQNKDTIEREGVVIGLIGARFERPDVMEYQDIMITKTQNTEANGYGFDLEQISSETVTPASDLRRIWREFYEEPRDFIYADTPYDTTRFEEVSQGIFDHQVMRKRYAISFDTLLLEAQDRAFKAGKPAYIHVVGIGLGVWKAARQQERTFLESFEGRLRALGERLSHIGVVHFSWFHLACVGSLHDGAIIPVDKHPQGGIRIRNSVRNPGDKLTEDMLPVVTYAWDGNALPGNEFWANMLISTGDPAAACSTLISELQNPHINVHYMNGANLHIASVEHGLLHVGDYARRLIV"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]"], "ccd_codes": ["AR6", "SO4"]}, "7lpw__1__1.A_1.B__1.G": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "GPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1"], "ccd_codes": ["YBA"]}, "5sec__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc2ccccc2nc1CCc1nc(-c2ccccc2)cn1-c1ccccc1"], "ccd_codes": ["IEX"]}, "7mof__1__1.A__1.C": {"sequences": {"1.A": "GSFTEELHLIPPLNFSMVDNGIFRSGFPDSANFSFLQTLGLRSIIYLCPEPYPESNLQFLKSNGIRLFQFGIEGNKEPFVNIPDHKIRMALKVLLDEKNHPVLIHSKRGKHRTGCLVGCLRKLQKWCLTSIFDEYQRFAAAKARVSDQRFMEIFDVSSFSHIPMSFSCSIR"}, "smiles": ["O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O"], "ccd_codes": ["ZKS"]}, "7paw__1__1.B__1.C": {"sequences": {"1.B": "MLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLTEYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSENCLCVQNILKLMQEKETGLNVFLLDMCRKRNDYDDTIPILDALKVTANIVFGYATCQGAEAFEIQHSGLANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRALTDPIQGTEYSAESLVRNLQWAKAHELPESMCLKFKCGVQIQLGFAAEFSNVMIIYTKIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSKDLPKACLYTRLSSLQKLKEELVFTVCLSYQYSGLEDTVEDKQEVNVGKPLIAKLDMHRHHHHHH", "1.A": "MLAKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLTEYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSENCLCVQNILKLMQEKETGLNVFLLDMCRKRNDYDDTIPILDALKVTANIVFGYATCQGAEAFEIQHSGLANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRALTDPIQGTEYSAESLVRNLQWAKAHELPESMCLKFKCGVQIQLGFAAEFSNVMIIYTKIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSKDLPKACLYTRLSSLQKLKEELVFTVCLSYQYSGLEDTVEDKQEVNVGKPLIAKLDMHRHHHHHH"}, "smiles": ["FC(F)(F)c1nccc(NC2CCC(Nc3ccc4nnc(Cl)n4n3)CC2)n1"], "ccd_codes": ["6IT"]}, "8dmt__1__1.A__1.E": {"sequences": {"1.A": "GPLGSWPAVTGDSPHLTNFGRKLLKDCRQVQKPIGGYENLGNVIKLSAEFPLEFGVNSVKVYRQSPSRLARINEEVASAYPLIHERTLGLYLQYLEHKCRWGNAVEKPIYRNLSLCGFVQRLLVKRCASFFARNDKYLLVSGESGASGFEAVGTREEKAPLVLANVLSYDDIKLSALLSVSSRTEFVNEGERTNCGHVDLNTKTLERHGVIVGMIGARLSRRNLMEFQDIVIARQQNTRERGYGMALDEPATTRDEDYRRLWREFYATRDLIHGQAVIDNQRFGPSKNKMDVFDNLVMKRRYAISFDMLLLEAEARAKRVKKLAYIHVVGFGLGVWKAAEQQERIFMETFEQRMRTLGNRLNNVGLVHFSWFSITHCGGLSNGSLIEIPGHPKDGIRVLISKRNPARKLSDPEHAGMLLVVSYAWDGNALPGNEFWMKMLQSTGDSSTACSTLVAELHNPYINTKFCNGGNLHIASPEHGVLHIAEYAKRVI"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["AR6"]}, "7lm4__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "COc1cc(CCNC(=O)c2nc(-c3ccccc3C)[nH]c(=O)c2O)ccc1O"], "ccd_codes": ["MN", "MN", "Y5V"]}, "7gio__1__1.A_1.B__1.L_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1", "CS(C)=O"], "ccd_codes": ["QI4", "DMS"]}, "8f8l__1__1.A__1.B_1.D_1.E": {"sequences": {"1.A": "MSYYHHHHHHLESTSLYKKAGSAAALFRFKKEPFTMAGAITDQLRRYLHGRRRAAAHMGSDYDGLIADLEDFVLGGGKRLRPLFAYWGWHAVASREPDPDVLLLFSALELLHAWALVHDDLIDRSATRRGRPTAQLRYAALHRDRDWRGSPDQFGMSAAILLGDLAQVWADDIVSKVCQSALAPDAQRRVHRVWADIRNEVLGGQYLDIVAEASAAESIESAMNVATLKTACYTVSRPLQLGTAAAADRSDVAAIFEHFGADLGVAFQLRDDVLGVFGDPAVTGKPSGDDLKSGKRTVLVAEAVELADRSDPLAAKLLRTSIGTRLTDAQVRELRTVIEAVGARAAAESRIAALTQRALATLASAPINATAKAGLSELAMMAANRSA", "2.A": "MSYYHHHHHHLESTSLYKKAGSAAALFRFKKEPFTMAGAITDQLRRYLHGRRRAAAHMGSDYDGLIADLEDFVLGGGKRLRPLFAYWGWHAVASREPDPDVLLLFSALELLHAWALVHDDLIDRSATRRGRPTAQLRYAALHRDRDWRGSPDQFGMSAAILLGDLAQVWADDIVSKVCQSALAPDAQRRVHRVWADIRNEVLGGQYLDIVAEASAAESIESAMNVATLKTACYTVSRPLQLGTAAAADRSDVAAIFEHFGADLGVAFQLRDDVLGVFGDPAVTGKPSGDDLKSGKRTVLVAEAVELADRSDPLAAKLLRTSIGTRLTDAQVRELRTVIEAVGARAAAESRIAALTQRALATLASAPINATAKAGLSELAMMAANRSA"}, "smiles": ["CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O", "[Ca+2]", "[Ca+2]", "CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O", "[Ca+2]", "[Ca+2]"], "ccd_codes": ["DMA", "CA", "CA", "DMA", "CA", "CA"]}, "7zer__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCCO"], "ccd_codes": ["UDP", "EDO"]}, "7wzv__1__1.A__1.C_1.E_1.F_1.K_1.O": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSVRLADGKVRNPEGIEVNASLQCNMRCQSCAHLSPLYRRENADPAEIHDTLSVLARSYHASYAKIMGGEPLLHPDVVGLIEAVRATGISDTVLVATNGTLLHRATERFWQAVDSLEISVYPSRMIAPEEIERYRVLAREHGVSLLVNYYGHFRAVYSESGTDAPDLVRDVFDTCKLAHFWNSHTVYDGWLYRCPQSVFMPRQLRDGGWDPRVDGLRIEDDPAFLERLHRFLTADDPLRACRNCLGSVGKLHPHQELPRAGWQVTEQLAALVDYPFLKVCKDDITADDGCVERSLSAPVGGA"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[C@H]1O", "OCC(O)CO", "OCC(O)CO"], "ccd_codes": ["SF4", "SAM", "7P8", "CRY", "CRY"]}, "7fx1__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)Cc1ccc(N2CCCCC2)c(-c2ccccc2)c1"], "ccd_codes": ["QJD"]}, "7ejw__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "GPLGSMKQMGSMHPVQVIAVTGGKGGVGKTNVSVNLALALADLGRRVMLLDADLGLANVDVLLGLTPKRTLADVIEGRCELRDVLLLGPGGVRIVPAASGTQSMVHLSPMQHAGLIQAFSDISDNLDVLVVDTAAGIGDSVVSFVRAAQEVLLVVCDEPTSITDAYALIKLLNRDHGMTRFRVLANMAHSPQEGRNLFAKLTKVTDRFLDVALQYVGVIPYDESVRKAVQKQRAVYEAFPRSKASLAFKAVAQKVDSWPLPANPRGHLEFFVERLVQHPATGSAV", "1.B": "GPLGSMKQMGSMHPVQVIAVTGGKGGVGKTNVSVNLALALADLGRRVMLLDADLGLANVDVLLGLTPKRTLADVIEGRCELRDVLLLGPGGVRIVPAASGTQSMVHLSPMQHAGLIQAFSDISDNLDVLVVDTAAGIGDSVVSFVRAAQEVLLVVCDEPTSITDAYALIKLLNRDHGMTRFRVLANMAHSPQEGRNLFAKLTKVTDRFLDVALQYVGVIPYDESVRKAVQKQRAVYEAFPRSKASLAFKAVAQKVDSWPLPANPRGHLEFFVERLVQHPATGSAV", "1.C": "GPLGSLFRSLVGTSRAIQQVRQMMQQVADTDASVLILGESGTGKEVVARNLHYHSKRREGPFVPVNCGAIPAELLESELFGHEKGAFTGAITSRAGRFELANGGTLFLDEIGDMPLPMQVKLLRVLQERTFERVGSNKTQNVDVRIIAATHKNLEKMIEDGTFREDLYYRLNVFPIEMAPLRERVEDIALLLNELISRMEHEKRGSIRFNSAAIMSLCRHDWPGNVRELANLVERLAIMHPYGVIGVGELPKKFRHVDD", "1.D": "GPLGSLFRSLVGTSRAIQQVRQMMQQVADTDASVLILGESGTGKEVVARNLHYHSKRREGPFVPVNCGAIPAELLESELFGHEKGAFTGAITSRAGRFELANGGTLFLDEIGDMPLPMQVKLLRVLQERTFERVGSNKTQNVDVRIIAATHKNLEKMIEDGTFREDLYYRLNVFPIEMAPLRERVEDIALLLNELISRMEHEKRGSIRFNSAAIMSLCRHDWPGNVRELANLVERLAIMHPYGVIGVGELPKKFRHVDD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AGS", "MG", "AGS", "MG"]}, "7p1s__1__1.A__1.E": {"sequences": {"1.A": "RVDDPAGKAAQYHKEYALFRSANMPSPDKLATGVGFHSFRIPAVVRTNTGRILAFAEGRRHNNRDYGDINLVYKRTKSPTNNGENPTDWESLREVVGTGPHTWGNPTPVVDGNTIYLFLSMNDGAYSQNGGNTLPDGTKTKKIDSTWVGRRHLYLTTSTDDGDTWTKPVDMTKTLTPDGQAWDAVGPGNGIKLSTGELVIPAQGRNIIGRGPSGNRTWSMQILKGAGSEGTICQTPDGKLMRNDRPGPMGHRSVARGTLAGLGPFATDNGLPDPACQGSILSYNSDEPARTIFMNSASTDRRTAMRVRISYDKDAAKFNFGRELKDAPLGNVGNEGGYSSMTKTSDYKIGALVESDWYEDKGGEKSHRCIIWRRFNLSWIINGPNN"}, "smiles": ["O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1"], "ccd_codes": ["KFN"]}, "7gn5__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COC1(CS(=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1"], "ccd_codes": ["RT9"]}, "7s1s__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Cn1ncc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N"], "ccd_codes": ["MTA", "85K"]}, "7xis__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "GPGGSMYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWKTPVKNVDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLF"}, "smiles": ["[Mn+2]", "[Mn+2]", "COC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)c(OC)c1"], "ccd_codes": ["MN", "MN", "E58"]}, "8ctb__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cn1c(N)nc2cccc(Cl)c21", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["PWX", "MTA"]}, "7kgy__1__2.C_2.D__2.J": {"sequences": {"2.C": "MNNKSLLYPVVSTSRRVVSLDGMWRFSFDAKSEGVEANWANGLPESISMPVPASFCDFFTDKESREYCGDFWYETDFFVPGEWSGKDIAIRFGSATHHARIFVNGVEVAQHEGGFLPFDAVVTDIVRYNQFNKLSVLLNNELNEHMLPAGNTAVLSNGKKVAAPYFDFYNYAGIHRPVKLMALPTERILDYSVKHRLTAEGAEVDYTVTTNGDHEVTVELYDGTTKVAEATGKEGTLVVKDAKLWNVHAAYLYNIVIRIHDGSAVVDEYTEKVGIRTFEIKDGHFLLNGKPVYLRGFGKHEDADIRGRGLDLATVKRDYELMKWIGANCFRTSHYPYAEELYQMADEEGFLIIDEVPAVGFMESTMNFLAANQGNGKKVGWFEKETTPQLLANHKDALTDMIGRDKNHASVIAWSILNEPQCTSEGTEAYFKTLFDLAHELDPQKRPRTYAVVMMSLPNNSKGQQFADFISLNRYYGWYVMGGMGIVDAEAAFRKEMNGWAQVLNGRPMIFTEYGADTMPTEHKLPSVMWSQEYQNEYLDMNHNVFDSYNFVQGELVWNFADFQTTEGILRVNGNKKGIFTRQRQPKDAAFLFRARWTSLPLDYKGNQ", "2.D": "MNNKSLLYPVVSTSRRVVSLDGMWRFSFDAKSEGVEANWANGLPESISMPVPASFCDFFTDKESREYCGDFWYETDFFVPGEWSGKDIAIRFGSATHHARIFVNGVEVAQHEGGFLPFDAVVTDIVRYNQFNKLSVLLNNELNEHMLPAGNTAVLSNGKKVAAPYFDFYNYAGIHRPVKLMALPTERILDYSVKHRLTAEGAEVDYTVTTNGDHEVTVELYDGTTKVAEATGKEGTLVVKDAKLWNVHAAYLYNIVIRIHDGSAVVDEYTEKVGIRTFEIKDGHFLLNGKPVYLRGFGKHEDADIRGRGLDLATVKRDYELMKWIGANCFRTSHYPYAEELYQMADEEGFLIIDEVPAVGFMESTMNFLAANQGNGKKVGWFEKETTPQLLANHKDALTDMIGRDKNHASVIAWSILNEPQCTSEGTEAYFKTLFDLAHELDPQKRPRTYAVVMMSLPNNSKGQQFADFISLNRYYGWYVMGGMGIVDAEAAFRKEMNGWAQVLNGRPMIFTEYGADTMPTEHKLPSVMWSQEYQNEYLDMNHNVFDSYNFVQGELVWNFADFQTTEGILRVNGNKKGIFTRQRQPKDAAFLFRARWTSLPLDYKGNQ", "1.A": "MNNKSLLYPVVSTSRRVVSLDGMWRFSFDAKSEGVEANWANGLPESISMPVPASFCDFFTDKESREYCGDFWYETDFFVPGEWSGKDIAIRFGSATHHARIFVNGVEVAQHEGGFLPFDAVVTDIVRYNQFNKLSVLLNNELNEHMLPAGNTAVLSNGKKVAAPYFDFYNYAGIHRPVKLMALPTERILDYSVKHRLTAEGAEVDYTVTTNGDHEVTVELYDGTTKVAEATGKEGTLVVKDAKLWNVHAAYLYNIVIRIHDGSAVVDEYTEKVGIRTFEIKDGHFLLNGKPVYLRGFGKHEDADIRGRGLDLATVKRDYELMKWIGANCFRTSHYPYAEELYQMADEEGFLIIDEVPAVGFMESTMNFLAANQGNGKKVGWFEKETTPQLLANHKDALTDMIGRDKNHASVIAWSILNEPQCTSEGTEAYFKTLFDLAHELDPQKRPRTYAVVMMSLPNNSKGQQFADFISLNRYYGWYVMGGMGIVDAEAAFRKEMNGWAQVLNGRPMIFTEYGADTMPTEHKLPSVMWSQEYQNEYLDMNHNVFDSYNFVQGELVWNFADFQTTEGILRVNGNKKGIFTRQRQPKDAAFLFRARWTSLPLDYKGNQ", "2.B": "MNNKSLLYPVVSTSRRVVSLDGMWRFSFDAKSEGVEANWANGLPESISMPVPASFCDFFTDKESREYCGDFWYETDFFVPGEWSGKDIAIRFGSATHHARIFVNGVEVAQHEGGFLPFDAVVTDIVRYNQFNKLSVLLNNELNEHMLPAGNTAVLSNGKKVAAPYFDFYNYAGIHRPVKLMALPTERILDYSVKHRLTAEGAEVDYTVTTNGDHEVTVELYDGTTKVAEATGKEGTLVVKDAKLWNVHAAYLYNIVIRIHDGSAVVDEYTEKVGIRTFEIKDGHFLLNGKPVYLRGFGKHEDADIRGRGLDLATVKRDYELMKWIGANCFRTSHYPYAEELYQMADEEGFLIIDEVPAVGFMESTMNFLAANQGNGKKVGWFEKETTPQLLANHKDALTDMIGRDKNHASVIAWSILNEPQCTSEGTEAYFKTLFDLAHELDPQKRPRTYAVVMMSLPNNSKGQQFADFISLNRYYGWYVMGGMGIVDAEAAFRKEMNGWAQVLNGRPMIFTEYGADTMPTEHKLPSVMWSQEYQNEYLDMNHNVFDSYNFVQGELVWNFADFQTTEGILRVNGNKKGIFTRQRQPKDAAFLFRARWTSLPLDYKGNQ"}, "smiles": ["O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "O=C(O)[C@H]1O[C@@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["I9G", "I9G", "I9G", "I9G"]}, "8ogh__1__1.A_1.B__1.M_1.R": {"sequences": {"1.A": "GAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD", "1.B": "GAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD"}, "smiles": ["CCCCOP(=O)(O)[C@](C)(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N", "[Mg+2]"], "ccd_codes": ["VMI", "MG"]}, "7zjq__1__1.A__1.E": {"sequences": {"1.A": "QDRTIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQTNPAFSDPPLEAVDVRQIYDKFPEKKGGLKELYEKGPPNAFFLVKFWADLNSTIQEGPGAFYGVSSQYSSADSMTISVSTKVCSFGKQVVEKVETEYARLENGRFVYRIHRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHHVYKLVKD"}, "smiles": ["O=C(O)c1cnc2c(cnn2C2CCCC2)c1"], "ccd_codes": ["JIK"]}, "7gi8__1__1.A_1.B__1.R_1.U_1.V": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["QDF", "DMS", "DMS"]}, "7gco__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccccc1OCCNC(=O)C1=CC=NC(=O)C1"], "ccd_codes": ["LO0"]}, "7gkj__1__1.A_1.B__1.E_1.J_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "C[C@H]1c2nncn2CCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "QXI", "DMS"]}, "7wl4__1__1.A__1.E_1.F": {"sequences": {"1.A": "MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE"}, "smiles": ["CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23", "CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23"], "ccd_codes": ["JFU", "JFU"]}, "8a4a__1__1.B__1.C_1.D": {"sequences": {"1.B": "MAHHHHHHSSGASAQDARYGQKDSSDQNFDYMFKLLIIGNSSVGKTSFLFRYADDSFTSAFVSTVGIDFKVKTVFKNEKRIKLQIWDTAGQERYRTITTAYYRGAMGFILMYDITNEESFNAVQDWSTQIKTYSWDNAQVILVGNKCDMEDERVISTERGQHLGEQLGFEFFETSAKDNINVKQTFERLVDIICDKMSESLETDPAITAAKQNTRLKETPPPPHPNCGC", "1.A": "GHMGQKASQQLALKDSKEVPVVCEVVSEAIVHAAQKLKEYLGFEYPPSKLCPAANTLNEIFLIHFITFCQEKGVDEWLTTTKMTKHQAFLFGADWIWTFWGSDKQIKLQLAVQTLQMSSPPPVESKPCDLSNPESRVEESSWKKSRFDKLEEFCNLIGEDCLGLFIIFGMPGKPKDIRGVVLDSVKSQMVRSHLPGGKAVAQFVLETEDCVFIKELLRNCLSKKDGLREVGKVYISIL"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GNP", "MG"]}, "8p5c__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1"], "ccd_codes": ["9M5"]}, "8svl__1__1.A__1.B_1.C_1.G": {"sequences": {"1.A": "MKLTKGCAYKYIIFTVLILANILYDNKKRCMIKKNLRISSCGIISRLLKSNSNYNSFNKNYNFTSAISELQFSNFWNLDILQKDIFSNIHNNKNKPQSYIIHKRLMSEKGDNNNNNHQNNNGNDNKKRLGSVVNNEENTCSDKRMKPFEEGHGITQVDKMNNNSDHLQQNGVMNLNSNNVENNNNNNSVVVKKNEPKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNKLHHHHHH"}, "smiles": ["[Zn+2]", "CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1", "OCC(O)CO"], "ccd_codes": ["ZN2", "WRC", "CRY"]}, "8oqp__1__1.D__1.PA": {"sequences": {"1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O", "Nc1ccc(S(=O)(=O)O)cc1C(=O)O"], "ccd_codes": ["VXZ", "VXZ", "VXZ", "VXZ", "VXZ", "VXZ", "VXZ", "VXZ", "VXZ"]}, "8q18__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP", "2.C": "GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP"}, "smiles": ["[Zn+2]", "NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N(CCc1ccccc1)C2=O", "OCC(O)CO", "[Zn+2]", "NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N(CCc1ccccc1)C2=O", "OCC(O)CO"], "ccd_codes": ["ZN2", "IQE", "CRY", "ZN2", "IQE", "CRY"]}, "8fm2__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCC"], "ccd_codes": ["Y1X"]}, "7uj7__1__1.A__1.E": {"sequences": {"1.A": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS", "1.B": "HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS"}, "smiles": ["CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1", "CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1"], "ccd_codes": ["NYU", "NYU"]}, "7olr__1__1.A_2.A__2.B_2.C_2.D": {"sequences": {"1.A": "STSKDHVKSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPLHDDEAEPLCRETI", "2.A": "STSKDHVKSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPLHDDEAEPLCRETI"}, "smiles": ["[Ni+2]", "O=C(O)CCC(=O)C(=O)O", "COc1ccc(/C=C2/C(=O)Nc3ccccc3C(=O)N2C)cc1"], "ccd_codes": ["NI", "AKG", "58J"]}, "7sv2__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "MALYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", "CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O"], "ccd_codes": ["HEM", "MWY", "MWY"]}, "8b5s__1__1.B__1.D": {"sequences": {"1.B": "ATLAFILYKYFPFGGLQRDFMRIALECQRRGHDIRVYTLIWEGDVPDGFEVLVAPVRSIFNHRRNEKFTAWVRADLDRRPVQRVIGFNKMPGLDVYYAADACFEEKAQTLRNPLYRQWGRYRHFAGYERAVFDPASKTEILMISEVQQPLFVKHYGTQAERFHLLPPGISQDRRAPANAADVRAEFRREFGLEEDDLLLVQIGSGFKTKGLDRSLKALSALPKALRRRTRLIAIGQDDPKPFLLQIAALGLNDQVQILKGRSDIPRFLLGADLLIHPAYNENTGTVLLEALVSGLPVLVTDVCGYAHYIAEADAGRVLPSPFEQDSLNRLLAEMLEDAPARAAWSRNGLAYADHADLYSMPQRAADLILG", "1.A": "MATLAFILYKYFPFGGLQRDFMRIALECQRRGHDIRVYTLIWEGDVPDGFEVLVAPVRSIFNHRRNEKFTAWVRADLDRRPVQRVIGFNKMPGLDVYYAADACFEEKAQTLRNPLYRQWGRYRHFAGYERAVFDPASKTEILMISEVQQPLFVKHYGTQAERFHLLPPGISQDRRAPANAADVRAEFRREFGLEEDDLLLVQIGSGFKTKGLDRSLKALSALPKALRRRTRLIAIGQDDPKPFLLQIAALGLNDQVQILKGRSDIPRFLLGADLLIHPAYNENTGTVLLEALVSGLPVLVTDVCGYAHYIAEADAGRVLPSPFEQDSLNRLLAEMLEDAPARAAWSRNGLAYADHADLYSMPQRAADLILGEAS"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UDP", "UPG"]}, "7z3k__1__1.A__1.D_1.DA_1.E_1.F_1.P": {"sequences": {"1.A": "GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYES"}, "smiles": ["[Zn+2]", "Cc1cc(C)cc(Nc2ncc3c(n2)CN([C@@H]2CCN(C(=O)c4cc5nn[nH]c5cc4F)[C@@H](C)C2)C3)c1", "[Zn+2]", "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "N#C[S-]"], "ccd_codes": ["ZN2", "IA0", "ZN2", "5JK", "SCN"]}, "8hfn__1__1.A__1.C_1.D": {"sequences": {"1.A": "GMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL"}, "smiles": ["COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1", "[Zn+2]"], "ccd_codes": ["XGC", "ZN2"]}, "7mmr__1__1.A_1.E__1.BA_1.CA_1.K": {"sequences": {"1.A": "MTKNYYDRSVSPVEYAYFDQSQNMRAINWNKIVDEKDLEVWNRVTQNFWLPENIPVSNDLPSWNELDDDWQQLITRTFTGLTLLDTVQSSIGDVAQIKNSLTEQEQVIYANFAFMVGVHARSYGTIFSTLCTSEQIEEAHEWVVDNEALQARPKALIPFYTADDPLKSKIAAALMPGFLLYGGFYLPFYLSARGKLPNTSDIIRLILRDKVIHNFYSGYKYQLKVAKLSPEKQAEMKQFVFDLLDKMIGLEKTYLHQLYDGFGLADEAIRFSLYNAGKFLQNLGYESPFTKEETRIAPEVFAQLSARADENHDFFSGSGSSYIIGTSEETLDEDWDF", "1.E": "MKELIVYFSTQSNNTHRFVQKLDAESIRIPIDEEERIKVDEDYVLIVPTYSGGKVTDAGQVDAHGAVPKQVIHFLNDPDNRKHCLGVISSGNTNFGDSFAIAGPVISYKLKVPLLYQFELIGTKEDVEEVNRIISETFNADQ"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "[Ca+2]", "OCC(O)CO"], "ccd_codes": ["FMN", "CA", "CRY"]}, "8bl1__1__1.A__1.C_1.E": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4F)s3)CC2)cc1S(N)(=O)=O"], "ccd_codes": ["AR6", "QY3"]}, "7gng__1__1.A_1.B__1.Q": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4c3CCCC4)C2=O)C1"], "ccd_codes": ["RXU"]}, "8e9r__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MAHHHHHHVGTFENITAAPADPILGLADLFRADERPGKINLGIGVYFDETGKCPVLTSVKKAEQYLLENETTKSYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL", "1.B": "MAHHHHHHVGTFENITAAPADPILGLADLFRADERPGKINLGIGVYFDETGKCPVLTSVKKAEQYLLENETTKSYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL"}, "smiles": ["O=S(=O)([O-])[O-]", "Cc1ncc(COP(=O)(O)O)c(C=O)c1O"], "ccd_codes": ["SO4", "PLP"]}, "7gf6__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1"], "ccd_codes": ["O3I"]}, "7gc8__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1N[C@H](c2cccnc2)C(=O)N1c1cccc(Cl)c1"], "ccd_codes": ["L9F"]}, "7eve__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MPGREILVLHVGQGGNQIGYNFWKTICEEHNIDIRSNQRKSVEEDKVDYKSVFLVEAPDGFHPRALFIDLEPLAVEFLVKEMKLGSFFSEDLMVLSYSGAHNVWSIGYQTGKKLIPVILEKIRDTMPETLQGFLIIHTLGGGTGSGFGSLLTETLKKEFPGKGVLNFSVLPSEVNDVTLAPYNTVLSLNHLSRFSDLVVLFDNTALIRIVKDQLNYPVIKQFSDLNFLIGRVMASITASLRFPGPLNMDLMEMAHNLVALPETKFIIPSVAPLTKEESEMSTELDLVERCFDPTHYMVNCSGQGKTISSVLMFRGNIAIENAFSIMTDIKSNVAFAPGVHPDLGLKYGICESAPVDFDKEVTLLSNNTIISEVFNRVLERFDSLFNRDWYTSDYVNAGTSKSNLKEARDNFDRIIKIYKEIEGSQ"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Na+]", "[Na+]"], "ccd_codes": ["GDP", "NA", "NA"]}, "7g1j__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Cc1sc(NC(=O)C2=C(C(=O)O)CCCC2)c(-c2nc(C3CC3)no2)c1C"], "ccd_codes": ["WKW"]}, "7vq9__1__1.A_1.B__1.I_1.J_1.K": {"sequences": {"1.A": "MGGYFLDTPKFKRLPGHIAIIPDGNRRWALDRGLEKHEGYKHGIVPGLELYDICVKIGIGEVTFFGFTQDNTKRPQIQRKAFVDACIKSVKELSKHDAELLVVGNTNSDMFPKELLAYTKRTKFGKGKVRINFLVNYGWYWDLTYAFENSSDSKKMIENIASAEIPRIDLLIRWGGRRRLSGMLPVQTVYSDIYVVDEMWPDFKPEHLFNALEFYQDQDITLGG", "1.B": "MGGYFLDTPKFKRLPGHIAIIPDGNRRWALDRGLEKHEGYKHGIVPGLELYDICVKIGIGEVTFFGFTQDNTKRPQIQRKAFVDACIKSVKELSKHDAELLVVGNTNSDMFPKELLAYTKRTKFGKGKVRINFLVNYGWYWDLTYAFENSSDSKKMIENIASAEIPRIDLLIRWGGRRRLSGMLPVQTVYSDIYVVDEMWPDFKPEHLFNALEFYQDQDITLGG"}, "smiles": ["C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCC/C(C)=C/CC/C(C)=C/CS[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["ISY", "FPS", "MG"]}, "7gj2__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cn1ccnc1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QK3"]}, "7t6h__1__1.A__1.C_1.D": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI", "1.B": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI"}, "smiles": ["O=C(O)c1cc(=O)[nH]c(=O)[nH]1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["ORO", "FMN"]}, "7gk3__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN1CCc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12"], "ccd_codes": ["DMS", "QT3"]}, "7qoz__1__1.B__1.L_1.M": {"sequences": {"1.B": "MAHHHHHHMVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHIDRAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLFNVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKNKLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGPLPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKALMGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEMLEEAVGVVKKNIAKGETFARSKL", "1.A": "MAHHHHHHMVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHIDRAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLFNVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKNKLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGPLPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKALMGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEMLEEAVGVVKKNIAKGETFARSKL", "1.C": "MAHHHHHHMVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHIDRAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLFNVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKNKLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGPLPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKALMGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEMLEEAVGVVKKNIAKGETFARSKL", "1.D": "MAHHHHHHMVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHIDRAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLFNVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKNKLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGPLPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKALMGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEMLEEAVGVVKKNIAKGETFARSKL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCC(O)CO", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["NAD", "CRY", "NAD", "NAD"]}, "7fwb__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Clc1ccc(Oc2ccccc2-c2nn[nH]n2)c(Cl)c1"], "ccd_codes": ["LM9"]}, "8du6__1__1.B__1.D": {"sequences": {"1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CCN1CC(Oc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1", "CCN1CC(Oc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1"], "ccd_codes": ["TQF", "TQF"]}, "7le3__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1"], "ccd_codes": ["K19"]}, "8hpc__1__1.A_1.H__1.P": {"sequences": {"1.A": "MTRQMILAVGQQGPIARAETREQVVVRLLDMLTKAASRGANFIVFPELALTTFFPRWHFTDEAELDSFYETEMPGPVVRPLFEKAAELGIGFNLGYAELVVEGGVKRRFNTSILVDKSGKIVGKYRKIHLPGHKEYEAYRPFQHLEKRYFEPGDLGFPVYDVDAAKMGMFIANDRRWPEAWRVMGLRGAEIICGGYNTPTHNPPVPQHDHLTSFHHLLSMQAGSYQNGAWSAAAGKVGMEENCMLLGHSCIVAPTGEIVALTTTLEDEVITAAVDLDRCRELREHIFNFKQHRQPQHYGLIAEL", "1.H": "MTRQMILAVGQQGPIARAETREQVVVRLLDMLTKAASRGANFIVFPELALTTFFPRWHFTDEAELDSFYETEMPGPVVRPLFEKAAELGIGFNLGYAELVVEGGVKRRFNTSILVDKSGKIVGKYRKIHLPGHKEYEAYRPFQHLEKRYFEPGDLGFPVYDVDAAKMGMFIANDRRWPEAWRVMGLRGAEIICGGYNTPTHNPPVPQHDHLTSFHHLLSMQAGSYQNGAWSAAAGKVGMEENCMLLGHSCIVAPTGEIVALTTTLEDEVITAAVDLDRCRELREHIFNFKQHRQPQHYGLIAEL"}, "smiles": ["NC(=O)N[C@@H](C(=O)O)c1ccc(O)cc1"], "ccd_codes": ["M9L"]}, "8jk9__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH", "2.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH"}, "smiles": ["[Fe+3]", "[Fe+3]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO", "[Fe+3]", "[Fe+3]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO"], "ccd_codes": ["FE", "FE", "GDP", "CRY", "FE", "FE", "GDP", "CRY"]}, "8c6p__1__1.A__1.B": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["Cc1nc(N)sc1Cc1ccc(C#N)cc1"], "ccd_codes": ["TT6"]}, "7z74__1__1.A__1.B_1.C": {"sequences": {"1.A": "GAVQNDEVAAFCQSIMKLKTKFPYTDHCTNPGYLLSPVTVQRNMCGENASVKVSIEIEGLQLPVTFTCDVSSTVEIIIMQALCWVHDDLNQVDVGSYILKVCGQEEVLQNNHCLGSHEHIQNCRKWDTEIKLQLLTLSAMCQNLARTAEDDEAPVDLNGSGSVMTRHSAGAGSGASTGCPRGSRNIKEAWTATEQLQFTVYAAHGISSNWVSNYEKYYLICSLSHNGKDLFKPIQSKKVGTYKNAAYLIKWDELIIFPIQISQLPLESVLHLTLFGVLNQSSGSSPDSNKQRKGPEALGKVSLTLFDFKRFLTCGTKLAYLWTSSHTNSIPGAIPKKSYVMERIVLQVDFPSPAFDIIYTSPQIDRNIIQQDKLETLESDIKGKLLDIIHRDSSFGLSKEDKVFLWENRYYCLKHPNCLPKILASAPNWKWANLAKTYSLLHQWPPLCPLAALELLDAKFADQEVRSLAVSWMEAISDDELADLLPQFVQALKYEIYLNSSLVRFLLSRALGNIQIAHSLYWLLKDALHDTHFGSRYEHVLGALLSVGGKGLREELSKQMKLVQLLGGVAEKVRQASGSTRQVVLQKSMERVQSFFLRNKCRLPLKPSLVAKELNIKSCSFFSSNAMPLKVTMVNADPLGEEINVMFKVGEDLRQDMLALQMIKIMDKIWLKEGLDLRMVIFRCLSTGRDRGMVELVPASDTLRKIQVEYGVTGSFKDKPLAEWLRKYNPSEEEYEKASENFIYSCAGCCVATYVLGICDRHNDNIMLRSTGHMFHIDFGKFLGHAQMFGSFKRDRAPFVLTSDMAYVINGGEKPTIRFQLFVDLCCQAYNLIRKQTNLFLNLLSLMIPSGLPELTSIQDLKYVRDALQPQTTDAEATIFFTRLIESSLGSIATKFNFFIHNLAQLRFSG"}, "smiles": ["O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(O)c2)cs1", "OCCO"], "ccd_codes": ["IKC", "EDO"]}, "8b35__1__1.A_1.B__1.E": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSSSMAAVRLKEVRMAQRAEGLATVLAIGTAVPANCVYQATYPDYYFRVTKSEHLADLKEKFQRMCDKSMIRKRHMHLTEEILIKNPKICAHMETSLDARHAIALVEVPKLGQGAAEKAIKEWGQPLSKITHLVFCTTSGVDMPGADYQLTKLLGLSPTVKRLMMYQQGCFGGATVLRLAKDIAENNRGARVLVVCSEITAMAFRGPCKSHLDSLVGHALFGDGAAAAIIGADPDQLDEQPVFQLVSASQTILPESEGAIDGHLTEAGLTIHLLKDVPGLISENIEQALEDAFEPLGIHNWNSIFWIAHPGGPAILDRVEDRVGLDKKRMRASREVLSEYGNMSSASVLFVLDVMRKSSAKDGLATTGEGKDWGVLFGFGPGLTVETLVLHSVPVPVPTAASA", "1.B": "MGSSHHHHHHSQDPNSSSMAAVRLKEVRMAQRAEGLATVLAIGTAVPANCVYQATYPDYYFRVTKSEHLADLKEKFQRMCDKSMIRKRHMHLTEEILIKNPKICAHMETSLDARHAIALVEVPKLGQGAAEKAIKEWGQPLSKITHLVFCTTSGVDMPGADYQLTKLLGLSPTVKRLMMYQQGCFGGATVLRLAKDIAENNRGARVLVVCSEITAMAFRGPCKSHLDSLVGHALFGDGAAAAIIGADPDQLDEQPVFQLVSASQTILPESEGAIDGHLTEAGLTIHLLKDVPGLISENIEQALEDAFEPLGIHNWNSIFWIAHPGGPAILDRVEDRVGLDKKRMRASREVLSEYGNMSSASVLFVLDVMRKSSAKDGLATTGEGKDWGVLFGFGPGLTVETLVLHSVPVPVPTAASA"}, "smiles": ["O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["NAR"]}, "7u1u__1__1.A_2.A__1.B_1.D": {"sequences": {"1.A": "TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLDFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQLEDRFYKANRAHTFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPYLLDVICPHQEHVLPMIPSGGTFNDVITEGDGRLEHHHHHH", "2.A": "TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLDFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQLEDRFYKANRAHTFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPYLLDVICPHQEHVLPMIPSGGTFNDVITEGDGRLEHHHHHH"}, "smiles": ["[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1"], "ccd_codes": ["MG", "TPP"]}, "7mlp__1__1.A__1.B": {"sequences": {"1.A": "MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["Cc1cccc(C)c1-c1ccc(C(=O)O)s1"], "ccd_codes": ["ZJ4"]}, "7xdy__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSQGSSNLCRHFSFAEIKAATKNFDESRVLGVGGFGKVYRGEIDGGTTKVAIKRGNPMSEQGVHEFQTEIEMLSKLRHRHLVSLIGYCEENCEMILVYDYMAHGTMREHLYKTQNPSLPWKQRLEICIGAARGLHYLHTGAKHTIIHRDVKTTNILLDEKWVAKVSDFGLSKTGPTLDHTHVSTVVKGSFGYLDPEYFRRQQLTEKSDVYSFGVVLFEALCARPALNPTLAKEQVSLAEWAPYCYKKGMLDQIVDPYLKGKITPECFKKFAETAMKCVLDQGIERPSMGDVLWNLEFALQLQES"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8bcy__1__1.A__1.C": {"sequences": {"1.A": "NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWL", "1.B": "YQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEDYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNETEIQRIMHNYEKLKSRISEIVDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLG"}, "smiles": ["NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1"], "ccd_codes": ["I3H"]}, "8crj__1__1.A__1.B": {"sequences": {"1.A": "GSHMMYFIDNNNEKDPRINLAVEEFILTELNLDEPVLLFYINKPSIIIGRNQNTVEEIDTEYVEKNDVIVVRRLSGGGAVYHDEGNLNFSFITEDDGESFHNFAKFTQPIVEALKRLGVNAELKGRNDLLIDGFKVSGNAQFATKGKMFSHGTLMYDLNLDNVAASLKPRKDKIESKGIKSVRSRVANISDFMDQEMTTEEFRDLLLLYIFGVEKVEDVKEYKLTAADWEKIHEISAKRYGNWDWNYGKSPKFDLTRTKRFPVGAVDVRLNVQKGVITDIKIFGDFFGVKNVADIEEKLVNTTYKREVLAEALVDIDVKEYFGNITKDEFLDLLY"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O"], "ccd_codes": ["LAQ"]}, "7vds__1__1.A__1.E": {"sequences": {"1.A": "SQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELKHKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDFCPP", "1.C": "MQPPPAQPPAPPASQLSGSQTGGSSSVKKAPHPAVTSAGTPKRVIVQASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNESGQEDKKRLLLGLDR"}, "smiles": ["CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1"], "ccd_codes": ["61U"]}, "7pzu__1__1.A__1.B_1.C": {"sequences": {"1.A": "HHHHHHENLYFQSMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP"}, "smiles": ["[Zn+2]", "O=C(NC[C@H]1C[C@@H](NC(=O)[C@@H]2C[C@H](F)CN2)CN1C(=O)C1CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)c(F)c1"], "ccd_codes": ["ZN2", "99I"]}, "8slg__1__1.A__1.C": {"sequences": {"1.A": "MAHHHHHHMGTLEAQTQGPGSMASIIDTVANLAKRRGFVYQSGEIYGGTRSAWDYGPLGVELKENIKRQWWKSMVTAREDVVGIDTSIILPREVWVASGHVDVFHDPLVECLNCHRRHRQDHLQEALAGKKGLDNPDDVPMDEVVCPDCGTKGRWTEPREFNMMLKTYLGPIESDEGLHYLRPETAQGIFTNFANVVTTARKKPPFGIAQTGKSFRNEITPGNFIFRTREFEQMEMEFFVEPSTAKEWHQYWIDTRLQWYVDLGIDRDNLRLYEHPPEKLSHYAERTVDIEYKYGFAGDPWGELEGIANRTDFDLSTHSKHSGVDLSYYDQATDTRYVPYVIEPAAGLTRSLMAFLIDAYSEDEAPNAKGGVDKRTVLRFDPRLAPVKVAVLPLSRHADLSPKARDLAAELRQHWNVEFDDAGAIGRRYRRQDEVGTPYCVTVDFDSLEDNAVTVRERDSMAQERISIDQVTDYLAVRLKGC", "1.B": "MAHHHHHHMGTLEAQTQGPGSMASIIDTVANLAKRRGFVYQSGEIYGGTRSAWDYGPLGVELKENIKRQWWKSMVTAREDVVGIDTSIILPREVWVASGHVDVFHDPLVECLNCHRRHRQDHLQEALAGKKGLDNPDDVPMDEVVCPDCGTKGRWTEPREFNMMLKTYLGPIESDEGLHYLRPETAQGIFTNFANVVTTARKKPPFGIAQTGKSFRNEITPGNFIFRTREFEQMEMEFFVEPSTAKEWHQYWIDTRLQWYVDLGIDRDNLRLYEHPPEKLSHYAERTVDIEYKYGFAGDPWGELEGIANRTDFDLSTHSKHSGVDLSYYDQATDTRYVPYVIEPAAGLTRSLMAFLIDAYSEDEAPNAKGGVDKRTVLRFDPRLAPVKVAVLPLSRHADLSPKARDLAAELRQHWNVEFDDAGAIGRRYRRQDEVGTPYCVTVDFDSLEDNAVTVRERDSMAQERISIDQVTDYLAVRLKGC"}, "smiles": ["NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["G5A", "G5A"]}, "8t2h__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTS"}, "smiles": ["Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C)CC2)c(F)c1", "OCCOCCOCCOCCO", "OCC(O)CO"], "ccd_codes": ["XIR", "PG4", "CRY"]}, "8fgo__1__1.A_1.B__1.Q_1.R_1.S_1.V": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1", "OCC(O)CO"], "ccd_codes": ["HEM", "BH4", "XVU", "CRY"]}, "8jdn__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CCC[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "UE3"]}, "5sj7__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cnc(CSc2nc3ccc4ncsc4c3[nH]2)cc1OC(C)C"], "ccd_codes": ["JY3"]}, "8fge__1__1.A_2.A__2.B_2.C_2.D": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)F)cc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVA"]}, "8fm4__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCC(F)(F)F"], "ccd_codes": ["Y2K"]}, "7v42__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCc1ccccc1"], "ccd_codes": ["HEM", "010"]}, "8pbo__1__1.A__1.C": {"sequences": {"1.A": "GLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY"}, "smiles": ["Cc1nnc(-c2ccc(OCCCOc3ccc(CCC(=O)O)c(F)c3)c(F)c2)s1"], "ccd_codes": ["Y5I"]}, "8un3__1__1.A__1.E_1.F_1.H": {"sequences": {"1.A": "STEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE"}, "smiles": ["C=CC(=O)N1CCN2c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4cc(-c5nc(N)cc(C)c5C(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["XOI", "GDP", "MG"]}, "8erb__1__1.A_1.C__1.Q": {"sequences": {"1.A": "MAEQVFQNFETLQLHAGYTPDPHTRSTAVPIYATSSYTFNDSAHGARLFGLKELGNIYSRLMNPTVDVFEKRIAALEGGIAAAATSSGQAAQFLTIATLAKAGDNIVASSHLYGGTYNQLNVLLPRFGIKTKFVRSGKLEDYAAAIDDQTRAIYVESMSNPDYVVPDFEGIAKIAHEHGIPLVVDNTLGAGGYYIRPIEHGADIVVHSATKWIGGHGTTIGGVIVDSGRFNWNKHSDRFPEMVEPSPSYHGLKYWEAFGPATFITRIRVEMLRDIGACLSPFSAQQLLLGIETLGLRAERHAQNTEKLSKYFESSPNVSWVLWPGSESHPTYSQAKKYLTRGFGAMLSIGVKGDASAGSKVVDGLKLVSNLANVGDAKSLAIHPWSTTHEQLSEDERLASGVTEDMIRISVGIEHVDDIIADFEQSFQKAYGS", "1.C": "MAEQVFQNFETLQLHAGYTPDPHTRSTAVPIYATSSYTFNDSAHGARLFGLKELGNIYSRLMNPTVDVFEKRIAALEGGIAAAATSSGQAAQFLTIATLAKAGDNIVASSHLYGGTYNQLNVLLPRFGIKTKFVRSGKLEDYAAAIDDQTRAIYVESMSNPDYVVPDFEGIAKIAHEHGIPLVVDNTLGAGGYYIRPIEHGADIVVHSATKWIGGHGTTIGGVIVDSGRFNWNKHSDRFPEMVEPSPSYHGLKYWEAFGPATFITRIRVEMLRDIGACLSPFSAQQLLLGIETLGLRAERHAQNTEKLSKYFESSPNVSWVLWPGSESHPTYSQAKKYLTRGFGAMLSIGVKGDASAGSKVVDGLKLVSNLANVGDAKSLAIHPWSTTHEQLSEDERLASGVTEDMIRISVGIEHVDDIIADFEQSFQKAYGS"}, "smiles": ["C=C/C(=N\\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["WBJ"]}, "7f6j__1__1.A__1.D_1.E": {"sequences": {"1.A": "GSAMGSTSRKKVLLKVIILGDSGVGKTSLMNQYVNKKFSNQYKATIGADFLTKEVMVDDRLVTMQIWDTAGLERFQSLGVAFYRGADCCVLVFDVTAPNTFKTLDSWRDEFLIQASPRDPENFPFVVLGNKIDLENRQVATKRAQAWCYSKNNIPYFETSAKEAINVEQAFQTIARNALKQETEVELYNEFPEPIKLDKN", "1.B": "GSAMGSTSRKKVLLKVIILGDSGVGKTSLMNQYVNKKFSNQYKATIGADFLTKEVMVDDRLVTMQIWDTAGLERFQSLGVAFYRGADCCVLVFDVTAPNTFKTLDSWRDEFLIQASPRDPENFPFVVLGNKIDLENRQVATKRAQAWCYSKNNIPYFETSAKEAINVEQAFQTIARNALKQETEVELYNEFPEPIKLDKN", "1.C": "SAMGNSTGIKLVRKEGGLDDSVFIAVKEIGRDLYRGLPTEERIQKLEFMLDKLQNEIDQELEHNNSLVREEKETTDTRKKSLLSAALAKSGERLQALTLLMIHYRAGIEDIETLESLSLDQHSKKISKYTDDT"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "GTP", "MG", "GTP"]}, "7gs0__1__1.A_1.B__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1ccccn1)c1ccc2ccccc2n1"], "ccd_codes": ["XZE"]}, "8ez1__1__1.A_1.B__1.D": {"sequences": {"1.A": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF", "1.B": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF"}, "smiles": ["[H]/N=C1\\C=C(C(=O)O)C\\C1=C/c1c(COP(=O)(O)O)cnc(C)c1O"], "ccd_codes": ["X8B"]}, "8fb1__1__1.A__1.C": {"sequences": {"1.A": "SMPTPEAPYASLTEIEHLVQSVSKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELSQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLS"}, "smiles": ["Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NS(=O)(=O)c1ccc(F)cc1"], "ccd_codes": ["XNR"]}, "7gkm__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1N(c2cncc3ccccc23)CCC[C@]12CCNc1ccc(Cl)cc12", "CS(C)=O"], "ccd_codes": ["QY6", "DMS"]}, "7sfc__1__1.A__1.BA_1.R": {"sequences": {"1.A": "HMNRISWVGEAVKTDGKKSYYKKVCIDAETLEVGDCVSVIPDDSSKPLYLARVTALWEDSSNGQMFHAHWFCAGTDTVLGATSDPLELFLVDECEDMQLSYIHSKVKVIYKAPSENWAMEGGMDPESLLEGDDGKTYFYQLWYDQDYARFESPPKTQPTEDNKFKFCVSCARLAEMRQKEIPRVLEQLEDLDSRVLYYSATKNGILYRVGDGVYLPPEAFTFNIKLSSPVKRPRKEPVDEDLYPEHYRKYSDYIKGSNLDAPEPYRIGRIKEIFCPKKSNGRPNETDIKIRVNKFYRPENTHKSTPASYHADINLLYWSDEEAVVDFKAVQGRCTVEYGEDLPECVQVYSMGGPNRFYFLEAYNAKSKSFEDPPNHARSPGNKGKGKGKGKGKPKSQACEPSEPEIEIKLPKLRTLDVFSGCGGLSEGFHQAGISDTLWAIEMWDPAAQAFRLNNPGSTVFTEDCNILLKLVMAGETTNSRGQRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYYRPRFFLLENVRNFVSFKRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQTRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLSSGPFRTITVRDTMSDLPEVRNGASALEISYNGEPQSWFQRQLRGAQYQPILRDHICKDMSALVAARMRHIPLAPGSDWRDLPNIEVRLSDGTMARKLRYTHHDRKNGRSSSGALRGVCSCVEAGKACDPAARQFNTLIPWCLPHTGNRHNHWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQGFPDTYRLFGNILDKHRQVGNAVPPPLAKAIGLEIKLCMLAKA"}, "smiles": ["CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N2CCCN(C)CC2)c1C#N", "OCCO"], "ccd_codes": ["I67", "EDO"]}, "8orc__1__1.B__1.J": {"sequences": {"1.B": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT", "1.A": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT"}, "smiles": ["COCCO", "COCCO", "COc1ccccc1NC(=S)NCCN(C)C", "COCCO", "COCCO"], "ccd_codes": ["MXE", "MXE", "VY8", "MXE", "MXE"]}, "7edz__1__1.A_2.A__1.E_1.G_1.I": {"sequences": {"1.A": "MAEMDPVAEFPQPPGAARWAEVMARFAARLGAQGRRVVLVTSGGTKVPLEARPVRFLDNFSSGRRGATSAEAFLAAGYGVLFLYRARSAFPYAHRFPPQTWLSALRPSGPALSGLLSLEAEENALPGFAEALRSYQEAAAAGTFLVVEFTTLADYLHLLQAAAQALNPLGPSAMFYLAAAVSDFYVPVSEMPEHKIQSSGGPLQITMKMVPKLLSPLVKDWAPKAFIISFKLETDPAIVINRARKALEIYQHQVVVANILESRQSFVLIVTKDSETKLLLSEEEIEKGVEIEEKIVDNLQSRHTAFIGDRN", "2.A": "MAEMDPVAEFPQPPGAARWAEVMARFAARLGAQGRRVVLVTSGGTKVPLEARPVRFLDNFSSGRRGATSAEAFLAAGYGVLFLYRARSAFPYAHRFPPQTWLSALRPSGPALSGLLSLEAEENALPGFAEALRSYQEAAAAGTFLVVEFTTLADYLHLLQAAAQALNPLGPSAMFYLAAAVSDFYVPVSEMPEHKIQSSGGPLQITMKMVPKLLSPLVKDWAPKAFIISFKLETDPAIVINRARKALEIYQHQVVVANILESRQSFVLIVTKDSETKLLLSEEEIEKGVEIEEKIVDNLQSRHTAFIGDRN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCCC(=O)O"], "ccd_codes": ["ANP", "MG", "J1O"]}, "5sfr__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3cccc(OCCF)c3)nc2n1"], "ccd_codes": ["IOI"]}, "7gi9__1__1.A_1.B__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12"], "ccd_codes": ["QDU"]}, "8ov7__1__1.A__1.B": {"sequences": {"1.A": "GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARVMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG"}, "smiles": ["C[C@@H](c1cccc(-c2cnc[nH]2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O"], "ccd_codes": ["W3W"]}, "7ujh__1__1.A_1.B__1.D": {"sequences": {"1.A": "SHMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLRSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVKANAVALGKYLMGKGYSLVTGGTENHLVLWDLRPLGLTGNKVEKLCDLCNITVNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLHRAVTLTLEIQKEHGKLLKDFNKGLVNNKAIEDLKADVEKFSALFDMPGFLVSEMKYKD", "1.B": "SHMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLRSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVKANAVALGKYLMGKGYSLVTGGTENHLVLWDLRPLGLTGNKVEKLCDLCNITVNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLHRAVTLTLEIQKEHGKLLKDFNKGLVNNKAIEDLKADVEKFSALFDMPGFLVSEMKYKD", "2.A": "SHMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLRSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVKANAVALGKYLMGKGYSLVTGGTENHLVLWDLRPLGLTGNKVEKLCDLCNITVNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLHRAVTLTLEIQKEHGKLLKDFNKGLVNNKAIEDLKADVEKFSALFDMPGFLVSEMKYKD", "2.B": "SHMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLRSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVKANAVALGKYLMGKGYSLVTGGTENHLVLWDLRPLGLTGNKVEKLCDLCNITVNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLHRAVTLTLEIQKEHGKLLKDFNKGLVNNKAIEDLKADVEKFSALFDMPGFLVSEMKYKD"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O"], "ccd_codes": ["PLG", "PLG", "PLG", "PLG"]}, "7ghn__1__1.A_1.B__1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1"], "ccd_codes": ["QBR"]}, "7gkq__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)C(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["DMS", "QZ0"]}, "7mdp__1__1.A__1.D": {"sequences": {"1.A": "MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK", "1.B": "EVQLQESGPGLVKPPGTLSLTCAVSGGSISSSNWWSWVRQPPGKGLEWIGEIYHSGSTNYNPSLKSRVTISVDKSKNQFSLKLSSVTAADTAVYYCARGSSSWYDLGPFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCD", "1.C": "SVLTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLPGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCAAWDERLSGWVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(C(F)(F)F)cccc2s1"], "ccd_codes": ["GDP", "MG", "Z07"]}, "7f2u__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MNSSKETKSEPSDSKKLMDQPYSKTDFLMGTVVTLKIYDKGKEDVLDKGFDRIKDLAAKITTSDSEKTSEVDKINEQAGKKPVKVSEDVYYLIQEGLKYSENSGGSFDITIGPLTSLWHIGFSDARKPSQAEIDAVLPLINYKDVKMNDKDQTVYLEKEGMELDLGAIAKGFITDETLKVFKENKVTTSIIDLGGNIYVQGNNPNGNKWNVGIQDPFSPRGSVIGKLPESNMSIVTSGIYERYLEVDGKTYHHILDPKTGYPFDNDIAGVSIVSKKSIDGDGLSTATFSKGIKGGMDYIEQFEGVDAIFISKEKKVYETSGLKGQFELTDKDFQMDTLKK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "MG"]}, "8sge__1__1.A__1.H": {"sequences": {"1.A": "GADGNEDLRADDLPGPAFESYESMELACPAERSGHVAVSDGRHMFVWGGYKSNQVRGLYDFYLPREELWIYNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRSTDRVLQWERIDCQGIPPSSKDKLGVWVYKNKLIFFGGYGYLPEDKVLGTFEFDETSFWNSSHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRYRDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFSVQPK"}, "smiles": ["CC[C@@H](C)c1cc2c(n(-c3ccc(=O)n(CC(=O)O)c3)c1=O)CN(C(=O)OCCOC)CC2"], "ccd_codes": ["ZWS"]}, "8s98__1__1.A__1.D": {"sequences": {"1.A": "NLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRL"}, "smiles": ["CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NC3CC3)cnn12"], "ccd_codes": ["ZRU"]}, "7m94__1__1.B__1.J": {"sequences": {"1.B": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK", "1.A": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK"}, "smiles": ["O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1", "O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1"], "ccd_codes": ["YT7", "YT7"]}, "7q90__1__1.A__1.D": {"sequences": {"1.A": "SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK"}, "smiles": ["COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1"], "ccd_codes": ["9IS"]}, "7eqk__1__1.B__1.F_1.G": {"sequences": {"1.B": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL", "1.A": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL"}, "smiles": ["[Fe+3]", "O=C(O)CO", "CC(=O)c1c[nH]c2ccccc12", "[Fe+3]", "C/C(=C(\\O)C(=O)O)c1c[nH]c2ccccc12"], "ccd_codes": ["FE", "GOA", "5RN", "FE", "JAX"]}, "7u5z__1__1.A_1.B__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["N#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1Cl"], "ccd_codes": ["LE8"]}, "7pdb__1__1.C_1.D__1.H": {"sequences": {"1.C": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.D": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.A": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1", "O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1", "O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1", "O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1", "O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1"], "ccd_codes": ["7IE", "7IE", "7IE", "7IE", "7IE"]}, "8b76__1__1.A__1.G_1.I_1.J": {"sequences": {"1.A": "GGDPHMMFGKKKNNGGSSTARYSAGNKYNTLSNNYALSAQQLLNASKIDDIDSMMGFERYVPPQYNGRFDAKDIDQIPGRVGWLTNMHATLVSQETLSSGSNGGGNSNDGERVTTNQGISGVDFYFLDEEGGSFKSTVVYDPYFFIACNDESRVNDVEELVKKYLESCLKSLQIIRKEDLTMDNHLLGLQKTLIKLSFVNSNQLFEARKLLRPILQDNANNNVQRNIYNVAANGSEKVDAKHLIEDIREYDVPYHVRVSIDKDIRVGKWYKVTQQGFIEDTRKIAFADPVVMAFDIETTKPPLKFPDSAVDQIMMISYMIDGEGFLITNREIISEDIEDFEYTPKPEYPGFFTIFNENDEVALLQRFFEHIRDVRPTVISTFNGDFFDWPFIHNRSKIHGLDMFDEIGFAPDAEGEYKSSYCSHMDCFRWVKRDSYLPQGSQGLKAVTQSKLGYNPIELDPELMTPYAFEKPQHLSEYSVSDAVATYYLYMKYVHPFIFSLCTIIPLNPDETLRKGTGTLCEMLLMVQAYQHNILLPNKHTDPIERFYDGHLLESETYVGGHVESLEAGVFRSDLKNEFKIDPSAIDELLQELPEALKFSVEVENKSSVDKVTNFEEIKNQITQKLLELKENNIRNELPLIYHVDVASGYPNIMTTNRLQPDSIKAERDCASCDFNRPGKTCARKLKWAWRGEFFPSKMDEYNMIKRALQNETFPNKNKFSKKKVLTFDELSYADQVIHIKKRLTEYSRKVYHRVKVSEIVEREAIVCQRENPFYVDTVKSFRDRRYEFKGLAKTWKGNLSKIDPSDKHARDEAKKMIVLYDSLQLAHKVILNSFYGYVMRKGSRWYSMEMAGITCLTGATIIQMARALVERVGRPLELDTDGIWCILPKSFPETYFFTLENGKKLYLSYPCSMLNYRVHQKFTNHQYQELKDPLNYIYETHSENTIFFEVDGPYKAMILPSSKEEGKGIKKRYAVFNEDGSLAELKGFELKRRGELQLIKNFQSDIFKVFLEGDTLEGCYSAVASVCNRWLDVLDSHGLMLEDEDLVSLICENRSMSKTLKEYEGQKSTSITTARRLGDFLGEDMVKDKGLQCKYIISSKPFNAPVTERAIPVAIFSADIPIKRSFLRRWTLDPSLEDLDIRTIIDWGYYRERLGSAIQKIITIPAALQGVSNPVPRVEHPDWLKRKIAT"}, "smiles": ["[Ca+2]", "[Ca+2]", "Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O"], "ccd_codes": ["CA", "CA", "TTP"]}, "8bju__1__1.A__1.B": {"sequences": {"1.A": "MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTSIPNAASEEGDEDDWASNKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLSASRK"}, "smiles": ["COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1"], "ccd_codes": ["QT9"]}, "7ppy__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.B": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.C": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG", "1.D": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPG"}, "smiles": ["[H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO"], "ccd_codes": ["7ZH", "EDO", "7ZH", "EDO", "7ZH", "EDO"]}, "7afz__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "1.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "3.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "4.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12", "[Zn+2]", "[Zn+2]", "CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12", "[Zn+2]", "[Zn+2]", "CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12", "[Zn+2]", "[Zn+2]", "CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12"], "ccd_codes": ["ZN2", "ZN2", "RBW", "ZN2", "ZN2", "RBW", "ZN2", "ZN2", "RBW", "ZN2", "ZN2", "RBW"]}, "7u8y__1__1.B__1.G_1.H_1.I_1.J": {"sequences": {"1.B": "LPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYG", "1.A": "LPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYG"}, "smiles": ["O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O", "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["AZN", "AZN", "MN", "MN"]}, "7fz0__1__1.A__1.E": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["CCc1nc(C(C)(C)C)c(-c2nnn[nH]2)c(-c2ccccc2)c1-c1ccccc1"], "ccd_codes": ["WBR"]}, "7m9r__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1"], "ccd_codes": ["YUP"]}, "7f9a__1__1.A__1.C_1.O": {"sequences": {"1.A": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.B": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["Cc1cc(N2CC[C@@](CO)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1", "O=C(O)[C@@H]1CCCN1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["1XK", "PRO", "PRO"]}, "8jnq__1__1.A__1.B_1.C": {"sequences": {"1.A": "MPDQHPPLPYPFAPRGLDLDPAYAELRERAPARIRMPYGDDAWLVTRYEDVRTVLADPRFSLAASMGRDQPRMRPVARTGAGLFSTEPPEHTRLRSLVARQFSARRVEPLRARAGQLADELIDGMVVAGQPADLVEDFAIPMPTTIICEVLGIPAKDHRMLWHWAETVLSAITPQEVLATEGRAFVEYMVGVLELRGREPGDDLLTALVRACREEGLISEEELLSIACDLLIAGFVSTTNQIGNFFHQLLVHPEELTRLRERPELIPKAVEELMRYVPLLTGFNLARYATADVELGGITIRAGEAVMIATAAANRDPEVFQEPERLVMDRGANPHIGFGHGVHYCVGAHLARLELQVAIERVLHRLPGMRLAVPESELSWKQDAMVNGLQALPVAW"}, "smiles": ["CC[C@@H]1C[C@@H]2C[C@@H]3C/C=C/CC(=O)NCCC[C@@H]4NC(=O)/C(=C(O)/C=C/C=C/[C@H](O)[C@H]3[C@@H]2[C@H]1C)C4=O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["EIU", "HEM"]}, "8u8j__1__1.A__1.B": {"sequences": {"1.A": "SGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["CC[C@H](C)Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12"], "ccd_codes": ["WAL"]}, "7x5w__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(-c1cccc3ccccc13)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(-c1cccc3ccccc13)c(=O)n2C"], "ccd_codes": ["CO", "9US", "CO", "9US"]}, "8ke1__1__2.A__2.B_2.C_2.D_2.E": {"sequences": {"2.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL", "1.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H](Cc1cccc(Br)c1)C(=O)O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H](Cc1cccc(Br)c1)C(=O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ANP", "6CV", "MG", "MG", "ANP", "6CV", "MG", "MG"]}, "7yce__1__1.A__1.B_1.C_1.D_1.E": {"sequences": {"1.A": "GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "O=S(=O)([O-])[O-]", "CCC(=O)N1CC2(CCN(c3nc(OC4CCN(CC)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1"], "ccd_codes": ["GDP", "MG", "SO4", "IQN"]}, "7t4t__1__1.A__1.C_1.E": {"sequences": {"1.A": "STGLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQGARGDTFFIISKGTVNVTREDSPSEDPVFLRTLGKGDWFGEKALQGEDVRTANVIAAEAVTCLVIDRDSFKHLIGGLDDVSNKAYEDAEAKAKYEAEAAFFANLKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDNDEPPPDDNSGWDIDF"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2OC3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1", "OCCO"], "ccd_codes": ["PCG", "EDO"]}, "8q2y__1__1.A__1.C": {"sequences": {"1.A": "GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH"}, "smiles": ["CNc1nc(Cl)nc2c1ncn2CC(=O)Nc1ccccc1"], "ccd_codes": ["IVI"]}, "8wmy__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MTYEDYLPYSRTELLAKIAEQMSPKRFKHVLGVEKAALSLAECYGCNPDKAGLAALLHDYAKECPDQVFLDLIDKYQLSPELAKWNNNVWHGMVGIYKIQEDLGLKDKDILRAIEIHTVGAAEMTLLDKVLYVADYIEEGRIFPLVDDARKIAKLDLNQAVAYETVNTVAYLASKAQPIFPQTLDTYNAFCSYLKEYL", "2.B": "MTYEDYLPYSRTELLAKIAEQMSPKRFKHVLGVEKAALSLAECYGCNPDKAGLAALLHDYAKECPDQVFLDLIDKYQLSPELAKWNNNVWHGMVGIYKIQEDLGLKDKDILRAIEIHTVGAAEMTLLDKVLYVADYIEEGRIFPLVDDARKIAKLDLNQAVAYETVNTVAYLASKAQPIFPQTLDTYNAFCSYLKEYL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "MG", "ADP", "MG", "MG"]}, "7fd0__1__1.A__1.C": {"sequences": {"1.A": "GASMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE", "2.B": "GASMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE"}, "smiles": ["CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC3CCOCC3)cc21", "CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC3CCOCC3)cc21"], "ccd_codes": ["3IU", "3IU"]}, "7zo4__1__1.A__1.B_1.C_1.G": {"sequences": {"1.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "2.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "3.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR", "4.A": "GPAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR"}, "smiles": ["[Zn+2]", "[Zn+2]", "[H]/N=C(\\C)N1CC[C@H](S[C@H]2C[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C2C(=O)O)C1", "[Zn+2]", "[Zn+2]", "[H]/N=C(\\C)N1CC[C@H](S[C@H]2C[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C2C(=O)O)C1", "[Zn+2]", "[Zn+2]", "[H]/N=C(\\C)N1CC[C@H](S[C@H]2C[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C2C(=O)O)C1", "[Zn+2]", "[Zn+2]", "[H]/N=C(\\C)N1CC[C@H](S[C@H]2C[C@H]([C@H](C(=O)O)[C@@H](C)O)N=C2C(=O)O)C1"], "ccd_codes": ["ZN2", "ZN2", "JOI", "ZN2", "ZN2", "JOI", "ZN2", "ZN2", "JOI", "ZN2", "ZN2", "JOI"]}, "8cfk__1__1.A_1.D__1.H_1.I": {"sequences": {"1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "[K+]", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "OC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1", "OCC(O)CO", "OC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1"], "ccd_codes": ["NAD", "ADE", "K", "PO4", "NAD", "ADE", "PO4", "NAD", "ADE", "PO4", "NAD", "ADE", "PO4", "R9V", "CRY", "R9V"]}, "7gi2__1__1.A_1.B__1.E_1.F_1.H_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["DMS", "PQ6", "DMS", "DMS"]}, "8gfg__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H]3C[C@H]4[C@@H]2OC(=O)[C@H]4C3)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["ZHL"]}, "5sb2__1__1.A__1.G": {"sequences": {"1.A": "PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH"}, "smiles": ["O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1"], "ccd_codes": ["1K2"]}, "8jyg__1__1.A_1.B__1.C_1.Y": {"sequences": {"1.A": "KKFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKYLLRPLGPHGLLSKSVQLNGLTLKMVDDQTLPPLMEKPLRPGSSLGLPAFSYSFFVIRNAKVAACI", "1.B": "AAQDVVDLDFFTQEPLHLVSPSFLSVTIDANLATDPRFLILLGSPKLRTLARGLSPAYLRFGGTKTDFLIFDPKKE"}, "smiles": ["O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21", "OCCO"], "ccd_codes": ["V8R", "EDO"]}, "8abu__1__1.A__1.D": {"sequences": {"1.A": "MTDVNASSESRLAALEARVTELEDLNAIRRLQWAYGYYIDYNRPEEVAGLFAKDGAVVFLSGEYVGYEGVMRLYGTWFQNLFTGGRRGPVHGLLLDQFQLQDVITIAPDGQTAKGRFRGILAGGWHDDIVKDKPEGMPQQFWESGIYENDYVKEDGVWKIKRLDYMMQWQADYETGWSKTIAHLQPAAVCFPENPIGPDRLLPETEVRQTWPHRAEVPMSFAHPVLAKAFAVGEFTKLQKKWPLEHHHHHH", "1.B": "MTDVNASSESRLAALEARVTELEDLNAIRRLQWAYGYYIDYNRPEEVAGLFAKDGAVVFLSGEYVGYEGVMRLYGTWFQNLFTGGRRGPVHGLLLDQFQLQDVITIAPDGQTAKGRFRGILAGGWHDDIVKDKPEGMPQQFWESGIYENDYVKEDGVWKIKRLDYMMQWQADYETGWSKTIAHLQPAAVCFPENPIGPDRLLPETEVRQTWPHRAEVPMSFAHPVLAKAFAVGEFTKLQKKWPLEHHHHHH", "1.C": "MTDVNASSESRLAALEARVTELEDLNAIRRLQWAYGYYIDYNRPEEVAGLFAKDGAVVFLSGEYVGYEGVMRLYGTWFQNLFTGGRRGPVHGLLLDQFQLQDVITIAPDGQTAKGRFRGILAGGWHDDIVKDKPEGMPQQFWESGIYENDYVKEDGVWKIKRLDYMMQWQADYETGWSKTIAHLQPAAVCFPENPIGPDRLLPETEVRQTWPHRAEVPMSFAHPVLAKAFAVGEFTKLQKKWPLEHHHHHH"}, "smiles": ["COc1cc([C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O"], "ccd_codes": ["LJU"]}, "8c74__1__1.A__1.C": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["Nc1ccc(OCc2cn([C@@H]3CNC[C@H]3O)nn2)cc1"], "ccd_codes": ["TWX"]}, "7zii__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1"], "ccd_codes": ["FE", "IVQ"]}, "7rh1__1__1.A__1.D": {"sequences": {"1.A": "MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI"}, "smiles": ["CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1"], "ccd_codes": ["5EI"]}, "7xbb__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT", "1.B": "MASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT"}, "smiles": ["[Zn+2]", "[Mg+2]", "CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(C/C=N/O)C[C@H]2C=C(C)C", "[Zn+2]", "[Mg+2]", "CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(C/C=N/O)C[C@H]2C=C(C)C"], "ccd_codes": ["ZN2", "MG", "B6V", "ZN2", "MG", "B6V"]}, "8ixq__1__1.B__1.E": {"sequences": {"1.B": "MTARTERGRALAFVWLMVEGAQVAAGGVAGYVRNLLDEQDALRDHLAERGWSVEFVLGEPFYDPGAPGYDEERWRRVREHLAARGGRAVRLVSDSDGLDGWGEERFFHALSATGAQLVLDTAERCDAVVAVSGTSAFARVPGMVQRQGGELAAKVLHVHTFGLATHDTAHVPSPAEIAADGDVAFWTRQSDRVSVGYISRYTAELYARTYAIPAAALLPNRSAIPRHAPRFGVLTEERINERIAGLGLPAEGEFVVMWGRNSAPGLDKGYHLLLEAARDLPGVVPVIATRRPDPGLRRLADRYAVPAVLLDDQPFTHLSALLQSPRTLAAAFLGEAEPGAVSPMEAMWVARESGALVIAADTGNLPEVVDDGAAGIVTRRTAADVADAVRRVRKLTADERRRMRAAAAARVRARFDFAANVRELADAAVDRLAEVSKLAAALEHHHHHHHH", "2.D": "MTARTERGRALAFVWLMVEGAQVAAGGVAGYVRNLLDEQDALRDHLAERGWSVEFVLGEPFYDPGAPGYDEERWRRVREHLAARGGRAVRLVSDSDGLDGWGEERFFHALSATGAQLVLDTAERCDAVVAVSGTSAFARVPGMVQRQGGELAAKVLHVHTFGLATHDTAHVPSPAEIAADGDVAFWTRQSDRVSVGYISRYTAELYARTYAIPAAALLPNRSAIPRHAPRFGVLTEERINERIAGLGLPAEGEFVVMWGRNSAPGLDKGYHLLLEAARDLPGVVPVIATRRPDPGLRRLADRYAVPAVLLDDQPFTHLSALLQSPRTLAAAFLGEAEPGAVSPMEAMWVARESGALVIAADTGNLPEVVDDGAAGIVTRRTAADVADAVRRVRKLTADERRRMRAAAAARVRARFDFAANVRELADAAVDRLAEVSKLAAALEHHHHHHHH", "2.C": "MTARTERGRALAFVWLMVEGAQVAAGGVAGYVRNLLDEQDALRDHLAERGWSVEFVLGEPFYDPGAPGYDEERWRRVREHLAARGGRAVRLVSDSDGLDGWGEERFFHALSATGAQLVLDTAERCDAVVAVSGTSAFARVPGMVQRQGGELAAKVLHVHTFGLATHDTAHVPSPAEIAADGDVAFWTRQSDRVSVGYISRYTAELYARTYAIPAAALLPNRSAIPRHAPRFGVLTEERINERIAGLGLPAEGEFVVMWGRNSAPGLDKGYHLLLEAARDLPGVVPVIATRRPDPGLRRLADRYAVPAVLLDDQPFTHLSALLQSPRTLAAAFLGEAEPGAVSPMEAMWVARESGALVIAADTGNLPEVVDDGAAGIVTRRTAADVADAVRRVRKLTADERRRMRAAAAARVRARFDFAANVRELADAAVDRLAEVSKLAAALEHHHHHHHH", "2.A": "MTARTERGRALAFVWLMVEGAQVAAGGVAGYVRNLLDEQDALRDHLAERGWSVEFVLGEPFYDPGAPGYDEERWRRVREHLAARGGRAVRLVSDSDGLDGWGEERFFHALSATGAQLVLDTAERCDAVVAVSGTSAFARVPGMVQRQGGELAAKVLHVHTFGLATHDTAHVPSPAEIAADGDVAFWTRQSDRVSVGYISRYTAELYARTYAIPAAALLPNRSAIPRHAPRFGVLTEERINERIAGLGLPAEGEFVVMWGRNSAPGLDKGYHLLLEAARDLPGVVPVIATRRPDPGLRRLADRYAVPAVLLDDQPFTHLSALLQSPRTLAAAFLGEAEPGAVSPMEAMWVARESGALVIAADTGNLPEVVDDGAAGIVTRRTAADVADAVRRVRKLTADERRRMRAAAAARVRARFDFAANVRELADAAVDRLAEVSKLAAALEHHHHHHHH"}, "smiles": ["C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O"], "ccd_codes": ["LW8", "GDP", "GDP", "LW8"]}, "7z41__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["COc1ccc(OC)c2c1sc1nncn12"], "ccd_codes": ["I9R"]}, "7gk0__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12"], "ccd_codes": ["DMS", "QS3"]}, "8fjz__1__1.C__1.I": {"sequences": {"1.C": "MASHHHHHHDYDGATTENLYFQGSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE", "1.A": "MASHHHHHHDYDGATTENLYFQGSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE"}, "smiles": ["C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c23)C1", "C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c23)C1"], "ccd_codes": ["Y3I", "Y3I"]}, "7uum__1__1.A_2.A__1.B_1.C": {"sequences": {"1.A": "QGMKTRLEQVLERYLNGREVAVWGVPTRRLLRALKPFKFHTADRVDPQYHYVVAVTDDDLTDFLSDEQSKSFQYANDYLTFDDEGGELPFERMCFNVPVGRQTYFGDGVVGACENGYIKSIGQFTSINGTAEIHANHQLNMTFVSDDIQNFFNEESMAVFQEKLRKDPKHPYAYSKEPMTIGSDVYIGAHAFINASTVTSIGDGAIIGSGAVVLENVPPFAVVVGVPARIKRYRFSKEMIETLLRVKWWDWSIEEINENVDALISPELFMKKYGSL", "2.A": "QGMKTRLEQVLERYLNGREVAVWGVPTRRLLRALKPFKFHTADRVDPQYHYVVAVTDDDLTDFLSDEQSKSFQYANDYLTFDDEGGELPFERMCFNVPVGRQTYFGDGVVGACENGYIKSIGQFTSINGTAEIHANHQLNMTFVSDDIQNFFNEESMAVFQEKLRKDPKHPYAYSKEPMTIGSDVYIGAHAFINASTVTSIGDGAIIGSGAVVLENVPPFAVVVGVPARIKRYRFSKEMIETLLRVKWWDWSIEEINENVDALISPELFMKKYGSL", "3.A": "QGMKTRLEQVLERYLNGREVAVWGVPTRRLLRALKPFKFHTADRVDPQYHYVVAVTDDDLTDFLSDEQSKSFQYANDYLTFDDEGGELPFERMCFNVPVGRQTYFGDGVVGACENGYIKSIGQFTSINGTAEIHANHQLNMTFVSDDIQNFFNEESMAVFQEKLRKDPKHPYAYSKEPMTIGSDVYIGAHAFINASTVTSIGDGAIIGSGAVVLENVPPFAVVVGVPARIKRYRFSKEMIETLLRVKWWDWSIEEINENVDALISPELFMKKYGSL"}, "smiles": ["CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O"], "ccd_codes": ["COA", "PAR", "COA", "PAR", "COA", "PAR"]}, "5sf0__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cc(-c2ccccn2)[nH]n1"], "ccd_codes": ["IIX"]}, "5sk9__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1cccc2nc(Cl)c(C)nc12"], "ccd_codes": ["KD4"]}, "8fdk__1__1.B__1.F_1.H": {"sequences": {"1.B": "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH", "1.A": "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR", "1.C": "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR", "1.D": "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=Nc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["HEM", "NBE", "HEM", "HEM"]}, "8cz7__1__1.A_1.C__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.C": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccc(N(Cc2cc(Cl)cs2)C(=O)Cc2cncc3ccccc23)cc1"], "ccd_codes": ["P7L"]}, "8hy6__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "EIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR"}, "smiles": ["[Zn+2]", "[Zn+2]", "Nc1nc(C(=O)O)c(CCc2ccccc2)s1"], "ccd_codes": ["ZN2", "ZN2", "5ZX"]}, "8djv__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSGSAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGSGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGE"}, "smiles": ["[Mn+2]", "[Mn+2]", "CONC(=O)c1[nH]c(Br)cc(=O)c1O"], "ccd_codes": ["MN", "MN", "U3U"]}, "7mwv__1__1.A__1.B_1.C": {"sequences": {"1.A": "LPQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRNQKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRDKISNGNWQSHIGRSPSLFVNAATWGLLFTGKLVSTHNEASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRDLYGHGRDNSAGLDLANEHRLHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)C1CC1"], "ccd_codes": ["FAD", "ZPJ"]}, "8jya__1__1.B__1.G": {"sequences": {"1.B": "GAGAGARGEKSQAYAEWKKALFQPADVILDPNTANPILLVSDDQRSLQRADERQNLPDNPERFDWHYCVLGCKSFTSGRHYWEVEVGDRKEWHIGVCQENVERKCWVKMTPENGFWTVGLTDGSKYRALSDPRTKLTVANPPQRVGVFLDYETGEVSFYNAMDGSHIYTFPHTFFSGPLWPVFRILTLEPTALTICPA", "1.A": "GAGAGARGEKSQAYAEWKKALFQPADVILDPNTANPILLVSDDQRSLQRADERQNLPDNPERFDWHYCVLGCKSFTSGRHYWEVEVGDRKEWHIGVCQENVERKCWVKMTPENGFWTVGLTDGSKYRALSDPRTKLTVANPPQRVGVFLDYETGEVSFYNAMDGSHIYTFPHTFFSGPLWPVFRILTLEPTALTICPA"}, "smiles": ["C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["IPE"]}, "8cfb__1__1.A__1.L": {"sequences": {"1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "[K+]", "O=P([O-])([O-])[O-]", "Nc1ncnc2[nH]cnc12", "[K+]", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "CCCS(=O)(=O)Nc1cc(N)c(F)cc1F"], "ccd_codes": ["NAD", "ADE", "K", "PO4", "ADE", "K", "PO4", "NAD", "NAD", "ADE", "PO4", "NAD", "ADE", "PO4", "SY4"]}, "8sxy__1__1.A__1.C": {"sequences": {"1.A": "MWVKILSVVGARPQFIKAAAVSRVLRASPGVREVLVHTGQHYDDNMSQVFFEELEIPDPDYHLGIGGGTHGQNTGRMLEAIEGVLLKEKPDWVLVYGDTDSTLAGALAAVKLHIPVAHVEAGLRSFNRRMPEEINRILTDHASDLLFAPTETAVQNLLREGIPENRIHLVGDVMYDAALHYGAKAERKSRILERLGLQAKGYVLATIHRAENTDDQERLRVILEALAEVHQEVPVVFPVHPRTRKRAEAFGLGSYLEKVVALEPVGYLDMVMLEKNARLIVTDSGGVQKEAYFYRVPCVTVREETEWVELLKAEWNYLAAPQNAKDLALTILHRMRTKGVEIDLYGDGRASQKISDFLRKVGIRTLEHHHHHH", "1.B": "MWVKILSVVGARPQFIKAAAVSRVLRASPGVREVLVHTGQHYDDNMSQVFFEELEIPDPDYHLGIGGGTHGQNTGRMLEAIEGVLLKEKPDWVLVYGDTDSTLAGALAAVKLHIPVAHVEAGLRSFNRRMPEEINRILTDHASDLLFAPTETAVQNLLREGIPENRIHLVGDVMYDAALHYGAKAERKSRILERLGLQAKGYVLATIHRAENTDDQERLRVILEALAEVHQEVPVVFPVHPRTRKRAEAFGLGSYLEKVVALEPVGYLDMVMLEKNARLIVTDSGGVQKEAYFYRVPCVTVREETEWVELLKAEWNYLAAPQNAKDLALTILHRMRTKGVEIDLYGDGRASQKISDFLRKVGIRTLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1NC(C)=O"], "ccd_codes": ["MJ3", "MJ3"]}, "7gm5__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21"], "ccd_codes": ["RGX"]}, "5sie__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O"], "ccd_codes": ["JOF"]}, "7suf__1__1.A__1.B_1.D": {"sequences": {"1.A": "MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH"}, "smiles": ["Cc1c(Nc2ncc3cccc(C4CC4)c3n2)cnn1C1CCOCC1", "OCCO"], "ccd_codes": ["BVI", "EDO"]}, "7m9h__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1"], "ccd_codes": ["NJG"]}, "8c3u__1__1.A__1.C": {"sequences": {"1.A": "APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVSS"}, "smiles": ["Cc1ccc2c(c1)NC(=O)[C@@]2(c1cn[nH]c1)c1cc(-c2ccc(C(=O)O)cc2C(=O)O)ccc1O"], "ccd_codes": ["T9C"]}, "8q34__1__1.A__1.F": {"sequences": {"1.A": "SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEI"}, "smiles": ["CC1(CCC(=O)NCc2nc3ncccc3[nH]2)N=N1"], "ccd_codes": ["IX4"]}, "7rdp__1__1.A__1.B": {"sequences": {"1.A": "GPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI"}, "smiles": ["OC[C@H]1O[C@@H]([Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O"], "ccd_codes": ["4IZ"]}, "8tbu__1__1.A_1.B__1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.C": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["CC(=O)C(=O)O", "[Mn+2]", "CC(=O)C(=O)O", "[Mn+2]", "CC(=O)C(=O)O", "[Mn+2]", "Cc1nc2c(s1)c1cnn(Cc3ccc(O)cc3)c(=O)c1n2C", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "Cc1nc2c(s1)c1cnn(Cc3ccc(O)cc3)c(=O)c1n2C", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["PYR", "MN", "PYR", "MN", "PYR", "MN", "I0R", "BFP", "BFP", "I0R", "BFP"]}, "7ma7__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1"], "ccd_codes": ["K2D"]}, "8flz__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@H]1[C@H](CC[C@H](O)CO)c2cc(CNC)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"], "ccd_codes": ["7IT"]}, "7bn5__1__1.A__1.G": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(O)CSc1nccc2ccccc12"], "ccd_codes": ["U4K"]}, "7p5i__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1"], "ccd_codes": ["5X9"]}, "7gnq__1__1.A_1.B__1.G_1.I_1.L": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(=O)Nc1ccc(NC(=O)CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)cc1", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["S5L", "DMS", "DMS"]}, "7fwr__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1"], "ccd_codes": ["P6X"]}, "7pe6__1__1.A_1.B__1.F": {"sequences": {"1.A": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.C": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.D": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["O=C(/N=c1\\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F", "O=C(/N=c1\\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F", "O=C(/N=c1\\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F"], "ccd_codes": ["7OF", "7OF", "7OF"]}, "7rwf__1__1.A__1.C": {"sequences": {"1.A": "FMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12"], "ccd_codes": ["7TW"]}, "7eba__1__1.A__1.C": {"sequences": {"1.A": "HHHHHHTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM", "1.B": "HHHHHHTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM"}, "smiles": ["C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O", "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O"], "ccd_codes": ["J0U", "J0U"]}, "7gef__1__1.A_2.A__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CN1CCCCC1"], "ccd_codes": ["NJE"]}, "8gev__1__1.A__1.B": {"sequences": {"1.A": "MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH"}, "smiles": ["COCC1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1"], "ccd_codes": ["ZDK"]}, "8q17__1__1.A__1.F": {"sequences": {"1.A": "SNAQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ"}, "smiles": ["COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)cc1OC"], "ccd_codes": ["IL8"]}, "7m95__1__1.B__1.K": {"sequences": {"1.B": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK", "1.A": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK"}, "smiles": ["C1=C(c2c[nH]c3ncccc23)CCN(CCCc2ccccc2)C1", "C1=C(c2c[nH]c3ncccc23)CCN(CCCc2ccccc2)C1"], "ccd_codes": ["ZNC", "ZNC"]}, "8h99__1__1.B__1.H_1.J_1.K": {"sequences": {"1.B": "MRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFFGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEELEHHHHHH", "1.A": "MRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFFGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEELEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "MG", "ATP", "MG", "MG"]}, "8jdz__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mn+2]", "CC[C@H](C)C(=O)C(=O)O"], "ccd_codes": ["FAD", "MN", "1QQ"]}, "5sc9__1__1.A__1.J_1.K_1.L": {"sequences": {"1.A": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.C": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["O=C([O-])C(=O)[O-]", "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCC(C(=O)O)CC1)c(O)c2O", "[Mg+2]", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["OXL", "I7K", "MG", "BFP", "BFP"]}, "7v9d__1__2.A__2.B_2.C_2.G": {"sequences": {"2.A": "GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNQTNSETTLSGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY", "1.A": "GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNQTNSETTLSGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY"}, "smiles": ["Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(O)[C@@H]1CCN1", "CC(=O)[O-]", "Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(O)[C@@H]1CCN1", "CC(=O)[O-]"], "ccd_codes": ["JE6", "02A", "ACT", "JE6", "02A", "ACT"]}, "7ltz__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES"}, "smiles": ["Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1", "O[C@@H](CS)[C@@H](O)CS"], "ccd_codes": ["YDA", "DTT"]}, "8v2k__1__1.C_1.D__1.N": {"sequences": {"1.C": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.D": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.A": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE", "1.B": "MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1O"], "ccd_codes": ["F0G", "F0G"]}, "7gj4__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QKB"]}, "5sfg__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(N[C@@H]1CCN(c2ccc(Cl)cn2)C1)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["IKK"]}, "7gla__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1"], "ccd_codes": ["R7F"]}, "9f41__1__1.A__1.Q": {"sequences": {"1.A": "MNVLWIIALVGQLMRLVQGTATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKEVRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGRFVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMDLIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEVYACDDAQYKCACSDCQESCPHLKPLVPR"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["CLR"]}, "7bm3__1__1.A__1.M_1.P": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["OCCO", "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O"], "ccd_codes": ["EDO", "ROA"]}, "7fai__1__1.A__1.E": {"sequences": {"1.A": "EESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT"}, "smiles": ["CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1"], "ccd_codes": ["XJ3"]}, "7sgj__1__1.A__1.B_1.E": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1", "[Zn+2]"], "ccd_codes": ["9BI", "ZN2"]}, "8uuu__1__1.A__1.B": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(F)F)c2)c1"], "ccd_codes": ["XYR"]}, "7w2d__1__1.B__1.R": {"sequences": {"1.B": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF", "1.A": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF", "1.C": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF"}, "smiles": ["Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1"], "ccd_codes": ["88E"]}, "7slz__1__1.A__1.B": {"sequences": {"1.A": "GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV"}, "smiles": ["O=C(CNCc1cc2ccccc2[nH]1)NC1CCC(c2nc3ccccc3[nH]2)CC1"], "ccd_codes": ["9QU"]}, "5saw__1__1.A__1.B": {"sequences": {"1.A": "PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH"}, "smiles": ["O=C(Cc1cccc(C#Cc2cccnc2)c1)Nc1cccc(C(F)(F)F)c1"], "ccd_codes": ["1IM"]}, "7fuc__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cc1ccc(-c2cc(C(=O)O)c3nc(CN4CCOCC4)[nH]c3c2)c(Cl)c1"], "ccd_codes": ["YQL"]}, "8jmr__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MDGQPELYAENSWREEMTGEKGILIYPRELEVVGGDDDSCWLWHSLILESQGQLGVEVPKLMGTKHVEVHGRWKISDLTPGLKYQVLYMIMVEDPLEGWENCPLKLRVTLPDGSSQTQQVDLCKLPKGQLIMTVAGYFDCVGDGEVIFSVIETSDVVKKGLVIKDAVIRPLPPMSLLLMN", "1.B": "MGSSHHHHHHSSGLVPRGSHMMATVAKELPKVYTENTWMEERNGDRGMLKYPRELDITNVDDGKSWVWHSLVFGSIGRLGMEAPKLMGTTHVEIRGDFKMSKLTPGLKYQAVLLCMKTDGNEGWDSCPLNVELNLPDGTTQKREVDLTKFPTDEFVMMVLGYFEAVESGDITFSVVDTSDCVKKGFVVKDAALRPLPR"}, "smiles": ["O=S(=O)([O-])[O-]", "O=C(/C=C/c1ccc(O)cc1)CC/C=C/c1ccc(O)cc1"], "ccd_codes": ["SO4", "UR0"]}, "7of8__1__1.A__1.B": {"sequences": {"1.A": "GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["O=C(O)[C@@](O)(c1ccccc1)C1CCCC1"], "ccd_codes": ["VCQ"]}, "8w0m__1__1.C__1.F": {"sequences": {"1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["CC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["7RM", "7RM"]}, "8spd__1__1.A__1.B_1.C": {"sequences": {"1.A": "MALYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1"], "ccd_codes": ["HEM", "CL6"]}, "8boc__1__1.A__1.B": {"sequences": {"1.A": "GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG"}, "smiles": ["Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C"], "ccd_codes": ["QUF"]}, "8d3h__1__1.A__1.C_1.D": {"sequences": {"1.A": "MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQANGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ", "1.B": "MVGAGAYAYKTMKEDEKRYNERISGLGLTPEQKQKKAALSASEGEEVPQDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQANGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGIRSESETESEASEITIPPSTPAVPQAPVQGEDYGKGVIFYLRDKVVVGIVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEDLEVLFQ"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Nc1ccnc2cc(Cl)ccc12"], "ccd_codes": ["FAD", "QBC"]}, "8cg0__1__1.D__1.IA": {"sequences": {"1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "O=C(NC[C@@H]1CCCO1)NC1CCCC1"], "ccd_codes": ["NAD", "ADE", "PO4", "PO4", "NAD", "ADE", "NAD", "ADE", "PO4", "REG"]}, "7oq6__1__1.B__1.H_1.J": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMTDAETKMAKCPVAPHGWPNPLLPEYDQLPEGRPLTQVTMPSGSKAWLVAQHDHIQRLLADNRFSVEPHPTFPIRFPAPQELLDMIARDAKNLLVTMDPPRHTRVRQMALPDFTIKAAEKLRPRMQDLIDYYLDKMEAEGAPADLVQALALPFPAQVICELAGIPENDREIFTRNAAIMVGTRHSYTMEQKLAANEELMKYFAALVTEKQSNPTDDMLGNFIARAGKTDEFDHHGLTLMTKMLLLAGYEFIVNRIALGIQALVENPEQLAALRADLPGLMPKTVDEVLRYYSLVDEIIARVALEDVEIDGVTIKAGEGILVLKGLGDRDPSKYPNPDVFDIHRDSRDHLAFGYGVHQCLGQHVARLMLEMCLTSLVERFPGLHLVEGDEPIELIDGLPPVHKLTIGW", "1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMTDAETKMAKCPVAPHGWPNPLLPEYDQLPEGRPLTQVTMPSGSKAWLVAQHDHIQRLLADNRFSVEPHPTFPIRFPAPQELLDMIARDAKNLLVTMDPPRHTRVRQMALPDFTIKAAEKLRPRMQDLIDYYLDKMEAEGAPADLVQALALPFPAQVICELAGIPENDREIFTRNAAIMVGTRHSYTMEQKLAANEELMKYFAALVTEKQSNPTDDMLGNFIARAGKTDEFDHHGLTLMTKMLLLAGYEFIVNRIALGIQALVENPEQLAALRADLPGLMPKTVDEVLRYYSLVDEIIARVALEDVEIDGVTIKAGEGILVLKGLGDRDPSKYPNPDVFDIHRDSRDHLAFGYGVHQCLGQHVARLMLEMCLTSLVERFPGLHLVEGDEPIELIDGLPPVHKLTIGW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "N#C[S-]"], "ccd_codes": ["HEM", "SCN"]}, "7en7__1__1.A_2.A_4.A__2.B": {"sequences": {"1.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "2.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "4.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK", "3.A": "SITSDDSLEVIARKLNREKELALEQTCALLDYARLQKIIEVISKAPFIQITGLGGSALVGRDLSFKLMKIGYRVACEADTHVQATVSQALKKGDVQIAISYSGSKKEIVLCAEAARKQGATVIAITSLTDSPLRRLAHFTLDTVSGETEWRSSSMSTRTAQNSVTDLLFVGLVQLNDVESLKMIQRSSELTQRLK"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O"], "ccd_codes": ["J79", "J79", "J79", "J79"]}, "8bid__1__1.C_2.A__2.F_2.G": {"sequences": {"1.C": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLNNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "2.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLNNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O", "[Na+]"], "ccd_codes": ["QPF", "NA"]}, "8a9i__1__1.A__1.B": {"sequences": {"1.A": "GAVQNDEVAAFCQSIMKLKTKFPYTDHCTNPGYLLSPVTVQRNMCGENASVKVSIEIEGLQLPVTFTCDVSSTVEIIIMQALCWVHDDLNQVDVGSYILKVCGQEEVLQNNHCLGSHEHIQNCRKWDTEIKLQLLTLSAMCQNLARTAEDDEAPVDLNGSGSVMTRHSAGAGSGASTGCPRGSRNIKEAWTATEQLQFTVYAAHGISSNWVSNYEKYYLICSLSHNGKDLFKPIQSKKVGTYKNAAYLIKWDELIIFPIQISQLPLESVLHLTLFGVLNQSSGSSPDSNKQRKGPEALGKVSLTLFDFKRFLTCGTKLAYLWTSSHTNSIPGAIPKKSYVMERIVLQVDFPSPAFDIIYTSPQIDRNIIQQDKLETLESDIKGKLLDIIHRDSSFGLSKEDKVFLWENRYYCLKHPNCLPKILASAPNWKWANLAKTYSLLHQWPPLCPLAALELLDAKFADQEVRSLAVSWMEAISDDELADLLPQFVQALKYEIYLNSSLVRFLLSRALGNIQIAHSLYWLLKDALHDTHFGSRYEHVLGALLSVGGKGLREELSKQMKLVQLLGGVAEKVRQASGSTRQVVLQKSMERVQSFFLRNKCRLPLKPSLVAKELNIKSCSFFSSNAMPLKVTMVNADPLGEEINVMFKVGEDLRQDMLALQMIKIMDKIWLKEGLDLRMVIFRCLSTGRDRGMVELVPASDTLRKIQVEYGVTGSFKDKPLAEWLRKYNPSEEEYEKASENFIYSCAGCCVATYVLGICDRHNDNIMLRSTGHMFHIDFGKFLGHAQMFGSFKRDRAPFVLTSDMAYVINGGEKPTIRFQLFVDLCCQAYNLIRKQTNLFLNLLSLMIPSGLPELTSIQDLKYVRDALQPQTTDAEATIFFTRLIESSLGSIATKFNFFIHNLAQLRFSG"}, "smiles": ["O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nccs1"], "ccd_codes": ["TSW"]}, "8opu__1__1.A_1.C_1.D__1.IA": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS"}, "smiles": ["Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1", "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1"], "ccd_codes": ["08D", "08D"]}, "8a2p__1__1.A__1.B": {"sequences": {"1.A": "APPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F"], "ccd_codes": ["9Y2"]}, "8c3i__1__1.B__1.D": {"sequences": {"1.B": "MASMTGGQQMGRGSMSRDPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPAAGHLSLTVHRVGELLILEFEPTEAWDSTGPHALRNAMFALESAPNLRALAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLLSLQVQVKEALEHHHHHH", "1.A": "MASMTGGQQMGRGSMSRDPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPAAGHLSLTVHRVGELLILEFEPTEAWDSTGPHALRNAMFALESAPNLRALAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLLSLQVQVKEALEHHHHHH"}, "smiles": ["C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\\c3[nH]c(/C=C4\\NC(=O)C(C)\\C4=C/C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O", "C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\\c3[nH]c(/C=C4\\NC(=O)C(C)\\C4=C/C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O"], "ccd_codes": ["LBV", "LBV"]}, "5sgp__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1"], "ccd_codes": ["IYD"]}, "8cnt__1__1.A__1.B_1.C": {"sequences": {"1.A": "GPLGSPNTLKEQREFLPAFAVREDLLRVIRDNQVVIVIGETGSGKTTQLTQFLYEDGYGKTGMIGCTQPRRVAAMSVAKRVAEEMEVKLGTLVGYAIRFEDCTSKETVIKYMTDGVLLRESLNEPDLDRYSCIIMDEAHERALNTDVLMGLFKKILQRRRDLKLIITSATMNSKRFSDFFGGAPEFTIPGRTFPVDILFHRSPVEDYVDQAVQQVLAIHVSKPAGDILVFMTGQEDIEVTCELIQERLAALNDPPKLSVLPIYSQMPADLQAKIFDRAPPGVRKCIVATNIAETSLTVDGIMYVVDCGYSKLKVYNPRMGMDTLQITPISQANAAQRAGRAGRTGPGQAYRLYTEKQFRDEMYMQTIPEIQRTNLSNTVLLLKSLGVKDLLDFDFMDPPPQDTITTSLYDLWALGALDNLGELTELGRKMNAFPMDPPLAKLLIMSEEYGCSEEMVTIVSMLSVPNVFYRPKERQEESDAAREKFFVPESDHLTYLHVYTQWKANGYSDAWCARHFLHSKSLRRAREVRDQLLDIMKMQHMRMVSCGTDWDIIRKCICSGYYHQAAKVKGIGEYINLRTSVTVQLHPTSALYGLGFLPDYVVYHELILTSKEYMSTVTAVDPHWLAELEPSAV"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ADP"]}, "7dlc__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["[Zn+2]", "Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O"], "ccd_codes": ["ZN2", "H93"]}, "7ypu__1__1.A_1.B__1.J_1.K": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP", "1.B": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP"}, "smiles": ["NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS"], "ccd_codes": ["I55", "COA"]}, "5shf__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ccc(C)c(C(=O)Nc2ccc3cc(-c4ccccc4)nn3c2)n1"], "ccd_codes": ["JFG"]}, "7wmh__1__1.A__1.C": {"sequences": {"1.A": "EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED", "1.B": "ENALLRYLLDK"}, "smiles": ["COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc12"], "ccd_codes": ["9II"]}, "7pzv__1__1.A__1.B_1.C": {"sequences": {"1.A": "HHHHHHENLYFQSMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP"}, "smiles": ["[Zn+2]", "COC[C@@H](O)c1ccc(C#Cc2ccc(C(=O)NC[C@H]3C[C@@H](NC(=O)[C@@H]4C[C@H](F)CN4)CN3C(=O)C3CC3)cc2)cc1"], "ccd_codes": ["ZN2", "9DO"]}, "8f8m__1__1.A__1.C": {"sequences": {"1.A": "SNAASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAKRA"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CC(=O)O", "C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCc1nnn[nH]1)=C2c1ccccc1"], "ccd_codes": ["ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS-ASP", "XKE"]}, "5ski__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(CNc3nc(-c4ccccc4)nn3C)nc12"], "ccd_codes": ["KFX"]}, "7oat__1__1.B__1.F_1.G": {"sequences": {"1.B": "GSASGADSKGDDLSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIG", "1.A": "GSVDREPVDREPVVCHPDLEERLQAWPAELPDEFFELTVDDVRRRLAQLKSERKRLEEAPLVTKAFREAQIKEKLERYPKVALRVLFPDRYVLQGFFRPSETVGDLRDFVRSHLGNPELSFYLFITPPKTVLDDHTQTLFQANLFPAALVHLGAEEPAGVYLEPGLLEHAISPSAADVLVARYMSRAAGS", "1.C": "GSSLEDPLRSFVRVLEKRDGTVLRLQQYSSGGVGCVVWDAAIVLSKYLETPEFSGDGAHALSRRSVLELGSGTGAVGLMAATLGADVVVTDLEELQDLLKMNINMNKHLVTGSVQAKVLKWGEEIEGFPSPPDFILMADCIYYEESLEPLLKTLKDISGFETCIICCYEQRTMGKNPEIEKKYFELLQLDFDFEKIPLEKHDEEYRSEDIHIIYIRKKKSKFPS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ATP", "MG", "SAH"]}, "8ina__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGTIDIITSPTPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO"], "ccd_codes": ["UDP", "CRY"]}, "8yhw__1__1.A__1.E_1.F": {"sequences": {"1.A": "GKFSVEEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVLLTEKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKVRLEVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLVKEQGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAALCDFGHAVCLQPDGLGKSLLTGDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNGCHPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRVSAAELGGKVNRALQQVGGLKSPWRGEYKEPRHPPPNQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AGS", "MG"]}, "8xkf__1__1.A_1.C__1.M_1.S": {"sequences": {"1.A": "MHHHHHHIKQTSVVLLAAGESRRFSQTIKKQWLRSNHTPLWLSVYESFKEALDFKEIILVVSELDYIYIKRHYPEIKLVKGGASRQESVRNALKIIDSAYTLTSDVARGLANIEALKNLFLTLQQTSHYCIAPYLPCYDTAIYYNEALDREAIKLIQTPQLSHTKALQSALNQGDFKDESSAILQAFPDRVSYIEGSKDLHKLTTSGDLKHFTLFFNPAKDTFIGMGFDTHAFIKDKPMVLGGVVLDCEFGLKAHSDGDALLHAVIDAILGAIKGGDIGEWFPDNDPKYKNASSKELLKIVLDFSQSIGFELFEMGATIFSEIPKITPYKPAILENLSQLLGLEKSQISLKATTMEKMGFIGKQEGLLVQAHVSMRYKQKL", "1.C": "MHHHHHHIKQTSVVLLAAGESRRFSQTIKKQWLRSNHTPLWLSVYESFKEALDFKEIILVVSELDYIYIKRHYPEIKLVKGGASRQESVRNALKIIDSAYTLTSDVARGLANIEALKNLFLTLQQTSHYCIAPYLPCYDTAIYYNEALDREAIKLIQTPQLSHTKALQSALNQGDFKDESSAILQAFPDRVSYIEGSKDLHKLTTSGDLKHFTLFFNPAKDTFIGMGFDTHAFIKDKPMVLGGVVLDCEFGLKAHSDGDALLHAVIDAILGAIKGGDIGEWFPDNDPKYKNASSKELLKIVLDFSQSIGFELFEMGATIFSEIPKITPYKPAILENLSQLLGLEKSQISLKATTMEKMGFIGKQEGLLVQAHVSMRYKQKL", "1.B": "MHHHHHHIKQTSVVLLAAGESRRFSQTIKKQWLRSNHTPLWLSVYESFKEALDFKEIILVVSELDYIYIKRHYPEIKLVKGGASRQESVRNALKIIDSAYTLTSDVARGLANIEALKNLFLTLQQTSHYCIAPYLPCYDTAIYYNEALDREAIKLIQTPQLSHTKALQSALNQGDFKDESSAILQAFPDRVSYIEGSKDLHKLTTSGDLKHFTLFFNPAKDTFIGMGFDTHAFIKDKPMVLGGVVLDCEFGLKAHSDGDALLHAVIDAILGAIKGGDIGEWFPDNDPKYKNASSKELLKIVLDFSQSIGFELFEMGATIFSEIPKITPYKPAILENLSQLLGLEKSQISLKATTMEKMGFIGKQEGLLVQAHVSMRYKQKL"}, "smiles": ["[Zn+2]", "Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1"], "ccd_codes": ["ZN2", "CDP", "CTP", "CTP", "C25", "CTP"]}, "8f5w__1__1.A_1.B__1.S_1.T": {"sequences": {"1.A": "MAPVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSALRCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGRIVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALSPIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWYIHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAAPTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWMELSRKAEASGADALELNLSSPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWPAVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQSPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNAAFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEMCINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCIRMVSRTTPYEPKRGLPLAVNPVC", "1.B": "MAPVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSALRCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGRIVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALSPIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWYIHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAAPTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWMELSRKAEASGADALELNLSSPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWPAVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQSPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNAAFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEMCINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCIRMVSRTTPYEPKRGLPLAVNPVC"}, "smiles": ["Cc1c[nH]c(=O)[nH]c1=O", "Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2"], "ccd_codes": ["TDR", "FNR"]}, "7b6v__1__1.C_1.D__1.Y": {"sequences": {"1.C": "GSHMGGIEVLAVRTGPDSITEIEAYLNPRMGQPQNEDFYGFSDNVTVSDDFGSDAPPWKQFPCYSTARISLPMLNQDMTSDTILMWEAISCRTEVMGVNMLTNVHSAQKRVYENDREGTGIGVEGMGYHMFAIGGEPLELQFMVFNHRATYPAEATVIKNPGASSQVFDPNLKGTLTADGVFPVEAWGPDPFKNENTRYFGQYTGGTQTPPVLTFTNTQTTILLDENGVGPLCKGDGLFLSCADIVGFFTQHNKKMSFRGLPRYFRVTLRKRVVKN", "1.D": "GSHMGGIEVLAVRTGPDSITEIEAYLNPRMGQPQNEDFYGFSDNVTVSDDFGSDAPPWKQFPCYSTARISLPMLNQDMTSDTILMWEAISCRTEVMGVNMLTNVHSAQKRVYENDREGTGIGVEGMGYHMFAIGGEPLELQFMVFNHRATYPAEATVIKNPGASSQVFDPNLKGTLTADGVFPVEAWGPDPFKNENTRYFGQYTGGTQTPPVLTFTNTQTTILLDENGVGPLCKGDGLFLSCADIVGFFTQHNKKMSFRGLPRYFRVTLRKRVVKN", "1.A": "GSHMGGIEVLAVRTGPDSITEIEAYLNPRMGQPQNEDFYGFSDNVTVSDDFGSDAPPWKQFPCYSTARISLPMLNQDMTSDTILMWEAISCRTEVMGVNMLTNVHSAQKRVYENDREGTGIGVEGMGYHMFAIGGEPLELQFMVFNHRATYPAEATVIKNPGASSQVFDPNLKGTLTADGVFPVEAWGPDPFKNENTRYFGQYTGGTQTPPVLTFTNTQTTILLDENGVGPLCKGDGLFLSCADIVGFFTQHNKKMSFRGLPRYFRVTLRKRVVKN", "1.B": "GSHMGGIEVLAVRTGPDSITEIEAYLNPRMGQPQNEDFYGFSDNVTVSDDFGSDAPPWKQFPCYSTARISLPMLNQDMTSDTILMWEAISCRTEVMGVNMLTNVHSAQKRVYENDREGTGIGVEGMGYHMFAIGGEPLELQFMVFNHRATYPAEATVIKNPGASSQVFDPNLKGTLTADGVFPVEAWGPDPFKNENTRYFGQYTGGTQTPPVLTFTNTQTTILLDENGVGPLCKGDGLFLSCADIVGFFTQHNKKMSFRGLPRYFRVTLRKRVVKN", "1.E": "GSHMGGIEVLAVRTGPDSITEIEAYLNPRMGQPQNEDFYGFSDNVTVSDDFGSDAPPWKQFPCYSTARISLPMLNQDMTSDTILMWEAISCRTEVMGVNMLTNVHSAQKRVYENDREGTGIGVEGMGYHMFAIGGEPLELQFMVFNHRATYPAEATVIKNPGASSQVFDPNLKGTLTADGVFPVEAWGPDPFKNENTRYFGQYTGGTQTPPVLTFTNTQTTILLDENGVGPLCKGDGLFLSCADIVGFFTQHNKKMSFRGLPRYFRVTLRKRVVKN"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O", "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O"], "ccd_codes": ["NAN", "NAN"]}, "8e0t__1__1.C__1.F": {"sequences": {"1.C": "GMNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG", "1.A": "GMNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG", "1.B": "GMNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG", "1.D": "GMNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG"}, "smiles": ["O=C(O)/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)=N/O", "O=C(O)/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)=N/O"], "ccd_codes": ["52L", "52L"]}, "7tsn__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1"], "ccd_codes": ["HEM", "BH4", "K7U"]}, "5sfp__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1ccnc(Cl)c1)c1ccc2cc(-c3ccccc3)nn2c1"], "ccd_codes": ["IO4"]}, "7odn__1__1.A_1.B__1.J": {"sequences": {"1.A": "MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY", "1.B": "MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPSGNYVGDSDLQLERISVYYNEASSHKYVPRAILVDLEPGTMDSVRSGAFGHLFRPDNFIFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKECENCDCLQGFQLTHSLGGGTGSGMGTLLISKVREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSIHQLVENTDETYCIDNEALYDICFRTLKLATPTYGDLNHLVSATMSGVTTSLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTARGSQQYRALTVPELTQQMFDAKNMMAACDPRHGRYLTVATVFRGRMSMKEVDEQMLAIQSKNSSYFVEWIPNNVKVAVCDIPPRGLKMSSTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATAEEEGEMYEDDEEESEAQGPK", "1.C": "MKKNHHHHHHGSGLEVLFQGPGSDLGKKLLEAARAGQDDEVRILMANGADVNATDASGLTPLHLAATYGHLEIVEVLLKHGADVNAIDIMGSTPLHLAALIGHLEIVEVLLKHGADVNAVDTWGDTPLHLAAIMGHLEIVEVLLKHGADVNAQDKFGKTAFDISIDNGNEDLAEILQKLN"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1"], "ccd_codes": ["GTP", "MG", "V95"]}, "7zsq__1__1.B_1.C__1.G_1.I": {"sequences": {"1.B": "VADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARFR", "1.C": "VADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARFR", "1.A": "VADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARFR"}, "smiles": ["O=c1[nH]cnc2c(Sc3ccccc3OCP(=O)(O)O)c[nH]c12", "OCCO", "O=c1[nH]cnc2c(Sc3ccccc3OCP(=O)(O)O)c[nH]c12", "OCCOCCO", "O=c1[nH]cnc2c(Sc3ccccc3OCP(=O)(O)O)c[nH]c12"], "ccd_codes": ["JTO", "EDO", "JTO", "PEG", "JTO"]}, "7k4j__1__1.E__1.S_1.T_1.U": {"sequences": {"1.E": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.A": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.B": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O"], "ccd_codes": ["MN", "MN", "VV1", "MN", "MN", "VV1", "MN", "MN", "VV1"]}, "7xif__1__1.F__1.W_1.X": {"sequences": {"1.F": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "1.A": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "2.C": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR", "2.H": "MGSSHHHHHHSSGLVPRGSHMRKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLILDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHGTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAIKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGNSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHALTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR"}, "smiles": ["CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCCCCNCCCN"], "ccd_codes": ["MTA", "SPD", "MTA", "TER", "MTA", "SPD", "MTA", "SPD"]}, "8ou3__1__1.A_1.C__1.E": {"sequences": {"1.A": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD", "1.C": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD", "1.B": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD"}, "smiles": ["O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1"], "ccd_codes": ["EF2"]}, "7q1o__1__1.A__1.I_1.L": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](O)CNCC1CCCCC1", "O=C(O)CO"], "ccd_codes": ["9CI", "GOA"]}, "7uwp__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAKKTSSKGKLPPVVSSLIPFVGSGLSFAGGPLQYTTDAYKKYGDIFTMKVFGQRLTFLVGPDAHVPFFSQGDAELSQDEPYQFSVPIFGPNVVYGADLAHRNQQLKFIAASLSTKALQSYVPLIVKEAEDFFAKWDKSGTVDIRDALAELIILTASRCLMGKEIRENLFTEVAKLYQTLDEGLLPISVFFPYLPIPAHKRRDEARLAMVRMFKKIIDERRANPEVKHNDCLQVFMDARYRGEEQALNDEEITGLMIALLFAGQHTSSVTGSWTGLLLFEANNKKKFLPGVLEEQEEIRKEFGDELTMEALNKMDKLHRCVKEALRMYPPLLFVMRKVIKPFSYKDYYVPEGDTVFVSPALSMRVEEVFPNADQYNPERFVEEDKQAQKYRFVGFGAGRHGCMGENFAYLQIKTIWSVLLRNFDIELVGELPKPDYTAMVVGPAHPCLLRYTRKHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O"], "ccd_codes": ["HEM", "LMT"]}, "7plf__1__1.A__1.C_1.D": {"sequences": {"1.A": "MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF"}, "smiles": ["[Zn+2]", "Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O"], "ccd_codes": ["ZN2", "7TI"]}, "7xjb__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "GSMGDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPDKS"}, "smiles": ["C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1", "[Mg+2]"], "ccd_codes": ["SAM", "DNI", "MG"]}, "7uy0__1__1.A__1.E": {"sequences": {"1.A": "MGHHHHHHTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYEEIP"}, "smiles": ["CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1"], "ccd_codes": ["VSB"]}, "8haq__1__1.A__1.C": {"sequences": {"1.A": "KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL"}, "smiles": ["O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2c(O)[nH]c3ccc4ncsc4c23)cc1"], "ccd_codes": ["L1N"]}, "8r4u__1__1.A__1.I": {"sequences": {"1.A": "SMPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDR", "1.B": "EVQLVQSGAGVKKPGSSVKVSCKSSGGTSGSSAVSWIRQAPGQGVEWMGGITSIFGPANYAQKFQDRLKITADKATNTVYMELSGLTFEDTAVYYCARVGDYNFWNGHYRSGYYFDLWGRGTLVTVSSGGGGSGGGGSGGGGSAQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNTVNWYQQLPGTAPKLLIYSNTQRPSGVPDRFSGSKSATSASLAISGLQSEDEADYYCAAWDDSLNGHVVFGGGTKVTVLGAAAENLYFQ"}, "smiles": ["CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1"], "ccd_codes": ["XW3"]}, "7bo0__1__1.A__1.C_1.D": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMLKLLEPFDLNGLELANRMVMAPLTRNRAGPRFVPTKMNALYYAQRSGLGLIITEATQISQQGMGYPDTPGIYTDEQVDGWRMVTEAVHRREGCIFLQLWHVGRVSHSSFQPNGQLPVAPSAIAPEGEVMTYDGIKPFETPRALETEEVAHIVEDYRKAAINAKRAGFDGIEIHSANGYLLHEFLEDGTNKRTDRYGGSIENRARIVFEVLDAVCKVYPSRRVGIRLSPDTEFMSMSDSDRPALYSYLVQELSRRELAYLHLIEPRIKGNVDVEKESSLNVEFFRPLYKGVLITAGGYQKETGEERLQKQHADLVAYGRWVIANPDLPSRFEQNAPLNPYDRATFYGGNEKGYTDYPFLDPRDSQEALKEAEAAERKWRRL"}, "smiles": ["CC1=CCC(=O)O1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["U6W", "FMN"]}, "7v17__1__1.A__1.C": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["Cn1cncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1"], "ccd_codes": ["OTL"]}, "7z1v__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["COc1ccc2c(c1)sc1nncn12"], "ccd_codes": ["IAW"]}, "7fwn__1__1.A__1.D": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CCC(=O)O"], "ccd_codes": ["OKF"]}, "8oku__1__1.A_1.B__1.C": {"sequences": {"1.A": "MHHHHHHLVPRGSPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLCHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHCRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKDWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAECQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDRHKRHKTLRL", "1.B": "MHHHHHHLVPRGSPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLCHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHCRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKDWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAECQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDRHKRHKTLRL"}, "smiles": ["CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC"], "ccd_codes": ["VRU"]}, "7m9v__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)CC[C@@H]2O"], "ccd_codes": ["YUJ"]}, "7vwh__1__1.B__1.F": {"sequences": {"1.B": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1", "CCCCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1"], "ccd_codes": ["B7G", "B7G", "82K", "82K"]}, "8ufp__1__1.A_1.B__1.K": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["Cc1cc(N)nc2cc(-c3ccc4c(c3)CN(C)CCO4)ccc12"], "ccd_codes": ["WK2"]}, "7uf0__1__1.A_2.A__1.B": {"sequences": {"1.A": "MNQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKLA", "2.A": "MNQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKLA"}, "smiles": ["O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O"], "ccd_codes": ["5RP"]}, "7p9p__1__1.B_2.A__2.D_2.I": {"sequences": {"1.B": "MAHHHHHHGSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQISSGLEVLFQGTMYYGFDIGGTKIEFGAFDADLVRVARERVATPTESYAAFLDAIVTLVNNADAEFGVKGTVGIGIPGIADVETGKLLTSNIPAAMGHTLQRDLEERLQRPVKIENDANCFALSEAWDEDLRGEPSVLGLILGTGVGGGLIFNGKVHSGRANIAGEIGHTRLPYDALKLLGMENAPIFPCGCKNSGCIDNYLSGRGFEQLYDHYFSEKLSAPEIIAHYEQGERRAVQHVERFMELLAICLANIFTCLDPHVVVLGGGLSNFELIYQELPKRLPAHLLHVAKLPKIIKARHGDAGGVRGAAFLNL", "2.A": "MAHHHHHHGSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQISSGLEVLFQGTMYYGFDIGGTKIEFGAFDADLVRVARERVATPTESYAAFLDAIVTLVNNADAEFGVKGTVGIGIPGIADVETGKLLTSNIPAAMGHTLQRDLEERLQRPVKIENDANCFALSEAWDEDLRGEPSVLGLILGTGVGGGLIFNGKVHSGRANIAGEIGHTRLPYDALKLLGMENAPIFPCGCKNSGCIDNYLSGRGFEQLYDHYFSEKLSAPEIIAHYEQGERRAVQHVERFMELLAICLANIFTCLDPHVVVLGGGLSNFELIYQELPKRLPAHLLHVAKLPKIIKARHGDAGGVRGAAFLNL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["ANP", "NDG"]}, "7vo5__1__1.A__1.B": {"sequences": {"1.A": "FLPAAAPETDSLERMFLDALESGRIPEAQRMLSALGALRPSFENTAELEDLPLPATLAEGPGAPRLICVSTPTANGGVHEYARLAASFRGERHVSALPLVGFAAGERLPATPETAVRVVAESTLRASDGNPFVLVGHSSAGAFAYLAAALLENTWGIRPEAVVLLDTLSLRHEQNETIDYAGLMRRHFMVDEVSPVRMTNSRLSAMARWMGMLNQLEVRHTTVPVLIIRAAKETFGIGTDTGIYGEDHGSPVDVRSVDADHFSMVRDDAPETARIVKEWLDSLGNA", "2.A": "FLPAAAPETDSLERMFLDALESGRIPEAQRMLSALGALRPSFENTAELEDLPLPATLAEGPGAPRLICVSTPTANGGVHEYARLAASFRGERHVSALPLVGFAAGERLPATPETAVRVVAESTLRASDGNPFVLVGHSSAGAFAYLAAALLENTWGIRPEAVVLLDTLSLRHEQNETIDYAGLMRRHFMVDEVSPVRMTNSRLSAMARWMGMLNQLEVRHTTVPVLIIRAAKETFGIGTDTGIYGEDHGSPVDVRSVDADHFSMVRDDAPETARIVKEWLDSLGNA"}, "smiles": ["C[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)/C=C/C[C@H](O)C[C@](O)(C[C@@H]1O)O2", "C[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)/C=C/C[C@H](O)C[C@](O)(C[C@@H]1O)O2"], "ccd_codes": ["81E", "81E"]}, "8e1x__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLAGVSEYELPEDPKWEFPRDKLTLGKPLGEGAFGQVVMAEAVGIDKDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPGMEYSYDINRVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNEE", "1.B": "MGSSHHHHHHSSGLVPRGSHMLAGVSEYELPEDPKWEFPRDKLTLGKPLGEGAFGQVVMAEAVGIDKDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPGMEYSYDINRVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNEE"}, "smiles": ["CNC(=O)c1cncc(-c2cnn3cc(-c4ccn(C(C)C)n4)c(N[C@H]4CCOC4)nc23)c1", "CNC(=O)c1cncc(-c2cnn3cc(-c4ccn(C(C)C)n4)c(N[C@H]4CCOC4)nc23)c1"], "ccd_codes": ["U9P", "U9P"]}, "8oo2__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GAMAVRLSPETFARAALKLLNKSGLEGVSLRKLGDELGVQGPALYAHFKNKQELLDLMAEIMLDEALAPLDAMTEVADWHWWLAERARTIRRTLLSYRDGALLHAGSRPTADGAEAIPALLRPLREAGFSDKEALTVIITIGRYTLGCVIDEQRPGEPAPQPGPGADDTFEFGLQALLAGLRARLPERVPDSAG", "1.B": "GAMAVRLSPETFARAALKLLNKSGLEGVSLRKLGDELGVQGPALYAHFKNKQELLDLMAEIMLDEALAPLDAMTEVADWHWWLAERARTIRRTLLSYRDGALLHAGSRPTADGAEAIPALLRPLREAGFSDKEALTVIITIGRYTLGCVIDEQRPGEPAPQPGPGADDTFEFGLQALLAGLRARLPERVPDSAG"}, "smiles": ["Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@H]1C3", "[Mg+2]"], "ccd_codes": ["AV8", "MG"]}, "8xhd__1__1.A_1.B__1.C": {"sequences": {"1.A": "GSHMVKKLRHLSDGYWDSAARLGVHGAVLQAVPGGRLSAPDGRVAVNMSSYSYLGLDESPRIIDAAIAALRSNMVLNSSLGRVRMTLPLLEEAECALGDLFGADVATLNSCSAAAWATLPVLASGLLTDGVAPVMVFDKRAHFCMASLKSLCADETRVETIRHNDVDALADICRKNKRVAYVCDSVYSTGGTLAPLEELFALQKEFGLFLYFDEAHSTSVIGDMGRGYVLDRMGAINDSTMLITSLNKGFGASGGAIVFGPRDDDRKRKIIQRSSGPLMWSQRLNTPALGAIIESAKLHRSEALPELQAKLHSNIALFDGLVRAAGQGNSVPIRYLELGSEVDTLEASAYLFDNGFYVEPDFFPIVSRGAAGLRARIRSSMSTADIEQFAHVWHKLGV", "1.B": "GSHMVKKLRHLSDGYWDSAARLGVHGAVLQAVPGGRLSAPDGRVAVNMSSYSYLGLDESPRIIDAAIAALRSNMVLNSSLGRVRMTLPLLEEAECALGDLFGADVATLNSCSAAAWATLPVLASGLLTDGVAPVMVFDKRAHFCMASLKSLCADETRVETIRHNDVDALADICRKNKRVAYVCDSVYSTGGTLAPLEELFALQKEFGLFLYFDEAHSTSVIGDMGRGYVLDRMGAINDSTMLITSLNKGFGASGGAIVFGPRDDDRKRKIIQRSSGPLMWSQRLNTPALGAIIESAKLHRSEALPELQAKLHSNIALFDGLVRAAGQGNSVPIRYLELGSEVDTLEASAYLFDNGFYVEPDFFPIVSRGAAGLRARIRSSMSTADIEQFAHVWHKLGV"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCC(=O)O)C(=O)O)c1O"], "ccd_codes": ["PGU"]}, "8dsh__1__1.A_1.B__1.C": {"sequences": {"1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH", "1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["A12"]}, "7zzt__1__1.A__1.D_1.J": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["[Zn+2]", "[NH3+][C@H](CCc1ccccc1)C(=O)N1CCCC1"], "ccd_codes": ["ZN2", "KJF"]}, "7zso__1__1.A_1.C__1.S": {"sequences": {"1.A": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS", "1.C": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS", "1.B": "MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS"}, "smiles": ["O=c1[nH]cnc2c(Sc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)(O)O)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c(Sc3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3/C=C/P(=O)(O)O)c[nH]c12"], "ccd_codes": ["JTC", "SO4", "JTC"]}, "8bvx__1__1.A__1.D_1.F": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["Ic1ccc(Nc2ncnc3[nH]ncc23)cc1", "OCCO"], "ccd_codes": ["RYF", "EDO"]}, "8ckh__1__1.A_1.B__1.D": {"sequences": {"1.A": "HMMTRWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTLTIEPRTDGQLRLLTPVAGVPDEENLIVRAARLLMHAASESDRLPAGSGADISIDKRLPMGGGLGGGSSNAATVLVALNHLWGCGLSEDELATLGLQLGADVPVFVRGHAAFAEGVGEILTPVEPEEKWYLVAHPGVSIPTPIIFRDPELPRNTPRRSINTLLNCEFSNDCELIARKRFREVDAALSWLLEYAPSRLTGTGACVFAEFNTESAARQVLDTAPAWLNGFVARGVNLSPLKQALL", "1.B": "HMMTRWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTLTIEPRTDGQLRLLTPVAGVPDEENLIVRAARLLMHAASESDRLPAGSGADISIDKRLPMGGGLGGGSSNAATVLVALNHLWGCGLSEDELATLGLQLGADVPVFVRGHAAFAEGVGEILTPVEPEEKWYLVAHPGVSIPTPIIFRDPELPRNTPRRSINTLLNCEFSNDCELIARKRFREVDAALSWLLEYAPSRLTGTGACVFAEFNTESAARQVLDTAPAWLNGFVARGVNLSPLKQALL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP"]}, "7lnh__1__2.A_2.B__2.E": {"sequences": {"2.A": "MNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.B": "MNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "1.A": "MNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "1.B": "MNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["C=S(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O", "C=S(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O"], "ccd_codes": ["YQP", "YQP"]}, "8k5y__1__1.A__1.H": {"sequences": {"1.A": "MVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYG"}, "smiles": ["CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1"], "ccd_codes": ["VP6"]}, "7ezp__1__1.D__1.L": {"sequences": {"1.D": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.A": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.B": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.C": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1"], "ccd_codes": ["BFP", "0GI", "BFP", "0GI", "BFP", "0GI", "BFP", "0GI"]}, "8j30__1__1.A__1.C": {"sequences": {"1.A": "MENENKPNVANFEAAVAAKDYEKACSELLLILSQLDSNFGGIHEIEFEYPAQLQDLEQEKIVYFCTRMATAITTLFSDPVLEISDLGVQRFLVYQRWLALIFASSPFVNADHILQTYNREPNRKNSLEIHLDSSKSSLIKFCILYLPESNVNLNLDVMWNISPELCASLCFALQSPRFVGTSTAFNKRATILQWFPRHLDQLKNLNNIPSAISHDVYAHCSYDTSVNKHDVKRALNHVIRRHIESEYGWKDRDVAHIGYRNNKPVMVVLLEHFHSAHSIYRTHSTSMIAAREHFYLIGLGSPSVDQAGQEVFDEFHLVAGDNMKQKLEFIRSVCESNGAAIFYMPSIGMDMTTIFASNTRLAPIQAIALGHPATTHSDFIEYVIVEDDYVGSEECFSETLLRLPKDALPYVPSALAPEKVDYLLRENPEVVNIGIASTTMKLNPYFLEALKAIRDRAKVKVHFHFALGASNGITHPYVERFIKSYLGDSATAHPHSPYHQYLRILHNCDMMVNPFPFGNTNGIIDMVTLGLVGVCKTGAEVHEHIDEGLFKRLGLPEWLIANTVDEYVERAVRLAENHQERLELRRYIIENNGLNTLFTGDPRPMGQVFLEKLNAFLKENLEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UPG"]}, "8ak7__1__1.A__1.C_1.E_1.G": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "COc1nc(N)nc2nc[nH]c12", "OCCOCCOCCOCCO"], "ccd_codes": ["AR6", "6GO", "PG4"]}, "8r4q__1__1.A__1.M_1.N": {"sequences": {"1.A": "SMPARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQLKEERQVDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCDR", "1.B": "EVQLVQSGAGVKKPGSSVKVSCKSSGGTSGSSAVSWIRQAPGQGVEWMGGITSIFGPANYAQKFQDRLKITADKATNTVYMELSGLTFEDTAVYYCARVGDYNFWNGHYRSGYYFDLWGRGTLVTVSSGGGGSGGGGSGGGGSAQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNTVNWYQQLPGTAPKLLIYSNTQRPSGVPDRFSGSKSATSASLAISGLQSEDEADYYCAAWDDSLNGHVVFGGGTKVTVLGAAAENLYFQ"}, "smiles": ["COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl", "O=S(=O)([O-])[O-]"], "ccd_codes": ["DB8", "SO4"]}, "7x4u__1__1.A__1.B": {"sequences": {"1.A": "GDLGSDELMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["5ID"]}, "7bn8__1__1.A__1.G": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(O)c1cc2c(s1)-c1ccccc1CC2"], "ccd_codes": ["U4T"]}, "5skl__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1cc2nc(-c3ccccc3)cn2cc1C#N"], "ccd_codes": ["KH6"]}, "7p1a__1__1.A__1.B_1.D": {"sequences": {"1.A": "MGMTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRALEHHHHHH"}, "smiles": ["[Zn+2]", "Cc1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1"], "ccd_codes": ["ZN2", "4IQ"]}, "8ke2__1__2.A__2.B_2.C_2.D_2.E": {"sequences": {"2.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL", "1.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)O", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)O"], "ccd_codes": ["MG", "MG", "ANP", "FX9", "MG", "MG", "ANP", "FX9"]}, "7gnl__1__1.A_1.B__1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCN1CCN(c2ccc(NC(=O)CN3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc2)CC1"], "ccd_codes": ["S1U"]}, "7ux4__1__1.C_1.D__1.U_1.V_1.X": {"sequences": {"1.C": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.D": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.A": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA", "1.B": "MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA"}, "smiles": ["[Zn+2]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "C[C@H]1CCC[C@H](O)C1"], "ccd_codes": ["ZN2", "NAP", "NWO"]}, "7a4q__1__1.A__1.B": {"sequences": {"1.A": "GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK"}, "smiles": ["CON=C1NC(=O)C(Cc2ccc3ncccc3c2)=[SH]1"], "ccd_codes": ["QY2"]}, "7xua__1__1.B__1.N": {"sequences": {"1.B": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD", "1.A": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "CSCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "CSCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1"], "ccd_codes": ["SFG", "I5X", "SFG", "I5X"]}, "7zik__1__1.A__1.D": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1"], "ccd_codes": ["IVN"]}, "7n9g__1__1.A__1.E_1.F": {"sequences": {"1.A": "SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQE"}, "smiles": ["Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1", "O=P([O-])([O-])[O-]"], "ccd_codes": ["1N1", "PO4"]}, "7pfs__1__1.B__1.AA_1.W": {"sequences": {"1.B": "MFHSSAMVNSHRKPMFNIHRGFYCLTAILPQICICSQFSVPSSYHFTEDPGAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSCLESDFTSGGVCHSDPKMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFLQGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHH", "1.A": "MFHSSAMVNSHRKPMFNIHRGFYCLTAILPQICICSQFSVPSSYHFTEDPGAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSCLESDFTSGGVCHSDPKMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFLQGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHH"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O", "[Zn+2]", "[Zn+2]", "CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["7OO", "ZN2", "ZN2", "7OO", "HSR-HSR", "HSR-HSR", "HSR-HSR", "HSR", "HSR"]}, "8p0e__1__1.A__1.C": {"sequences": {"1.A": "MADSDIVESYARAAGPVHLRVRDIMDPPPGCKVVVNAANEGLLAGSGVCGAIFANATPALAADCRRLAPCPTGEAVATPGHGCGYTHIIHAVAPRRPRDPAALEEGEALLERAYRSIVALAAARRWACVACPLLGAGVYGWSAAESLRAALAATRTEPAERVSLHICHPDRATLTHASVLVPLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["APR"]}, "7fhb__1__1.A__1.B": {"sequences": {"1.A": "GPMSEAADVERVYAAMEEAAGLLGVACARDKIYPLLSTFQDTLVEGGSVVVFSMASGRHSTELDFSISVPTSHGDPYATVVEKGLFPATGHPVDDLLADTQKHLPVSMFAIDGEVTGGFKKTYAFFPTDNMPGVAELSAIPSMPPAVAENAELFARYGLDKVQMTSMDYKKRQVNLYFSELSAQTLEAESVLALVRELGLHVPNELGLKFCKRSFSVYPTLNWETGKIDRLCFAVISNDPTLVPSSDEGDIEKFHNYATKAPYAYVGEKRTLVYGLTLSPKEEYYKLGAYYHITDVQRGLLKAFDSLED"}, "smiles": ["CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["GPP"]}, "8ur9__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]c1=O"], "ccd_codes": ["XEK"]}, "7y88__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGMPVPGTLSVEIPPRYCPLPTARHPDETVLARRTADWIDGFDLELTPQQRARMRGNDCPGFYGRIMPHSPTDRLQLAVDWCTVMFHFDDVHCDEGPATGRAARFADLATRIVRVLEAPDARLEGPGDTMLAPVRDLALRARRWATPAQMRRCAEAHRAWFLAVAWELGHRAARSTPALNDYAHMRQHTAAGAATLAWAEIVDGAEIPDRELSSPEVRALTELAFTTAAFDDDLFSYGKELWVARAEGTAPSGLGLVEILRRENRCGRPEALRAAVCLCNRLTHRFIALRERVLPDASAPLRAYLDHLCHLLPGNLEWGLTADRYRNPDGRTPGAVTTTASRDTDPPADTSPPAIPSIAWWWDPLGGRPATEHHHHHH"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["GRG", "MG", "MG"]}, "7ge3__1__1.A_2.A__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["N5L"]}, "7uje__1__1.A_1.B__1.AA_1.W": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQC", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O", "O=S(=O)([O-])[O-]", "[H]/N=C(\\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1", "[Mn+2]", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["HSR-HSR-BMA-MAN-MAN", "SO4", "I1F", "MN", "HSR-HSR"]}, "5seo__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc(-c2ccccc2)[nH]c1CCN1C(=O)c2ccccc2C1=O"], "ccd_codes": ["IGE"]}, "7k4g__1__1.B__1.J_1.K_1.L": {"sequences": {"1.B": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.A": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.E": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O"], "ccd_codes": ["MN", "MN", "VUV", "MN", "MN", "VUV", "MN", "MN", "VUV"]}, "7ng1__1__2.A__2.C_2.D": {"sequences": {"2.A": "METDTLLLWVLLLWVPGSTGDAAQPARRANGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARGGPEQKLISEEDLNSAVDHHHHHH", "1.B": "METDTLLLWVLLLWVPGSTGDAAQPARRANGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARGGPEQKLISEEDLNSAVDHHHHHH"}, "smiles": ["NS(=O)(=O)c1ccc(CCN/C([SeH])=N/c2ccc(I)cc2)cc1", "[Zn+2]", "NS(=O)(=O)c1ccc(CCN/C([SeH])=N/c2ccc(I)cc2)cc1", "[Zn+2]"], "ccd_codes": ["TN8", "ZN2", "TN8", "ZN2"]}, "7z99__1__2.A__2.B_2.C": {"sequences": {"2.A": "MGHHHHHHHHHHSSGHIEGRHMKRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCMNLIPGVGEYFVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLKSILARGDGAADAAWMQQTFDRYWFGYAQWVTQWTNMLLAPPPPHVLNLLGSAGAVPPLASAFANGFDDPRTFFPWFADAAESERYIATCAAVA", "1.A": "MGHHHHHHHHHHSSGHIEGRHMKRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCMNLIPGVGEYFVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLKSILARGDGAADAAWMQQTFDRYWFGYAQWVTQWTNMLLAPPPPHVLNLLGSAGAVPPLASAFANGFDDPRTFFPWFADAAESERYIATCAAVA"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "C[S@](=O)c1ccccc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "C[S@](=O)c1ccccc1", "C[S@](=O)c1ccccc1", "C[S@](=O)c1ccccc1"], "ccd_codes": ["FAD", "IH0", "FAD", "IH0", "IH0", "IH0"]}, "7s1d__1__1.A__1.C": {"sequences": {"1.A": "AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK"}, "smiles": ["O=C1CCCCN1Cc1cccc(-c2ccsc2)c1"], "ccd_codes": ["648"]}, "8get__1__1.C__1.M": {"sequences": {"1.C": "MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPKVEWKKEDLLGLNAQLNKIKRVD", "1.A": "MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPKVEWKKEDLLGLNAQLNKIKRVD"}, "smiles": ["O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=C(O)[C@H]1O[C@@H](N2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["BDP", "FMN", "ZG5", "FMN"]}, "8gwd__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n([C@@H](C)c1ccccc1)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n([C@@H](C)c1ccccc1)c(=O)n2C"], "ccd_codes": ["CO", "KI0", "CO", "KI0"]}, "5sjb__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1c(C)cnc(CSc2nc3ccc4ncccc4c3[nH]2)c1C"], "ccd_codes": ["K0C"]}, "7end__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cncc2ccccc12"], "ccd_codes": ["J7R"]}, "8e62__1__1.A_1.C__1.G_1.H": {"sequences": {"1.A": "GGHMNNNAQIHPSAVIHEGVIIEDDVYIGPNCIIGYPPEDKAVFPQTPYTVHICSGTKITGNVTIDAGTIKNTYIGNDCFLMKGAYVAHDVVIGNNVTLSSHVMLGGHVEVMEGANLGMGCIIHQRQKIWHYCMIGMGAIVTKKLVIEPFSIYVGNPAKKIGTNDKGIEKSGIDERAMATIQEEFNARR", "1.C": "GGHMNNNAQIHPSAVIHEGVIIEDDVYIGPNCIIGYPPEDKAVFPQTPYTVHICSGTKITGNVTIDAGTIKNTYIGNDCFLMKGAYVAHDVVIGNNVTLSSHVMLGGHVEVMEGANLGMGCIIHQRQKIWHYCMIGMGAIVTKKLVIEPFSIYVGNPAKKIGTNDKGIEKSGIDERAMATIQEEFNARR", "1.B": "GGHMNNNAQIHPSAVIHEGVIIEDDVYIGPNCIIGYPPEDKAVFPQTPYTVHICSGTKITGNVTIDAGTIKNTYIGNDCFLMKGAYVAHDVVIGNNVTLSSHVMLGGHVEVMEGANLGMGCIIHQRQKIWHYCMIGMGAIVTKKLVIEPFSIYVGNPAKKIGTNDKGIEKSGIDERAMATIQEEFNARR"}, "smiles": ["CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1N", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS"], "ccd_codes": ["MJZ", "COA", "COA"]}, "8h4q__1__1.A__1.C": {"sequences": {"1.A": "MIPRNLLNAYAGPNALRDYFDPDCQPMIPLVEIPQSLNPFYEDGVRIHAKMMSMHPSNNVKIMPALNMLTKEVQPEKSKTVIEYSSGSTVISLALVSRINHGINDVRAFLSNKTSAPKLRLMQFFGLDVTLFGGPSQPAPNDERGGIYRARMMAREDEAILNVDQYENDANWQSHVKWTGPQIHEQLPSIRLICAGMGTSGTMTGLGQYFKTAKPSVFRLGVCTAAGDRVPGPRSLALLSPVEFPWRDSVDAIEEVGSKDAFTLSLKLCREGLICGPSSGFNLQGLFNYLGRLKAAGTLSSLAGPYGIIDCAFICCDLPYPYVDEYFDKLGDNAFHPIRNQNLAAVDLYRYDEAWELEPSSALSHFTSSTHGVEAVLLDLRKPEDFIMSHIPGSYNLPLQSSNASTPSPFTDAMVLEKQWKELEATFTLDRINAHDLSGKDVYILCYNGDTARVATSVLRAKGISASSVKGGIAAVRKDLPQMQMAERGRVLVQQDWIKTPEIVAKELRVDSLSPAARGPNEITV", "1.B": "MIPRNLLNAYAGPNALRDYFDPDCQPMIPLVEIPQSLNPFYEDGVRIHAKMMSMHPSNNVKIMPALNMLTKEVQPEKSKTVIEYSSGSTVISLALVSRINHGINDVRAFLSNKTSAPKLRLMQFFGLDVTLFGGPSQPAPNDERGGIYRARMMAREDEAILNVDQYENDANWQSHVKWTGPQIHEQLPSIRLICAGMGTSGTMTGLGQYFKTAKPSVFRLGVCTAAGDRVPGPRSLALLSPVEFPWRDSVDAIEEVGSKDAFTLSLKLCREGLICGPSSGFNLQGLFNYLGRLKAAGTLSSLAGPYGIIDCAFICCDLPYPYVDEYFDKLGDNAFHPIRNQNLAAVDLYRYDEAWELEPSSALSHFTSSTHGVEAVLLDLRKPEDFIMSHIPGSYNLPLQSSNASTPSPFTDAMVLEKQWKELEATFTLDRINAHDLSGKDVYILCYNGDTARVATSVLRAKGISASSVKGGIAAVRKDLPQMQMAERGRVLVQQDWIKTPEIVAKELRVDSLSPAARGPNEITV", "2.A": "MIPRNLLNAYAGPNALRDYFDPDCQPMIPLVEIPQSLNPFYEDGVRIHAKMMSMHPSNNVKIMPALNMLTKEVQPEKSKTVIEYSSGSTVISLALVSRINHGINDVRAFLSNKTSAPKLRLMQFFGLDVTLFGGPSQPAPNDERGGIYRARMMAREDEAILNVDQYENDANWQSHVKWTGPQIHEQLPSIRLICAGMGTSGTMTGLGQYFKTAKPSVFRLGVCTAAGDRVPGPRSLALLSPVEFPWRDSVDAIEEVGSKDAFTLSLKLCREGLICGPSSGFNLQGLFNYLGRLKAAGTLSSLAGPYGIIDCAFICCDLPYPYVDEYFDKLGDNAFHPIRNQNLAAVDLYRYDEAWELEPSSALSHFTSSTHGVEAVLLDLRKPEDFIMSHIPGSYNLPLQSSNASTPSPFTDAMVLEKQWKELEATFTLDRINAHDLSGKDVYILCYNGDTARVATSVLRAKGISASSVKGGIAAVRKDLPQMQMAERGRVLVQQDWIKTPEIVAKELRVDSLSPAARGPNEITV", "2.B": "MIPRNLLNAYAGPNALRDYFDPDCQPMIPLVEIPQSLNPFYEDGVRIHAKMMSMHPSNNVKIMPALNMLTKEVQPEKSKTVIEYSSGSTVISLALVSRINHGINDVRAFLSNKTSAPKLRLMQFFGLDVTLFGGPSQPAPNDERGGIYRARMMAREDEAILNVDQYENDANWQSHVKWTGPQIHEQLPSIRLICAGMGTSGTMTGLGQYFKTAKPSVFRLGVCTAAGDRVPGPRSLALLSPVEFPWRDSVDAIEEVGSKDAFTLSLKLCREGLICGPSSGFNLQGLFNYLGRLKAAGTLSSLAGPYGIIDCAFICCDLPYPYVDEYFDKLGDNAFHPIRNQNLAAVDLYRYDEAWELEPSSALSHFTSSTHGVEAVLLDLRKPEDFIMSHIPGSYNLPLQSSNASTPSPFTDAMVLEKQWKELEATFTLDRINAHDLSGKDVYILCYNGDTARVATSVLRAKGISASSVKGGIAAVRKDLPQMQMAERGRVLVQQDWIKTPEIVAKELRVDSLSPAARGPNEITV"}, "smiles": ["C=C(NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "C=C(NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "C=C(NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "C=C(NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["P1T", "P1T", "P1T", "P1T"]}, "7ueq__1__1.A_2.A__2.B_2.C_2.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CN(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1"], "ccd_codes": ["ANP", "MG", "N06"]}, "8ceq__1__1.A__1.C": {"sequences": {"1.A": "MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVINFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKILFLQQSIFRFLNIPTTSTEKVSHE"}, "smiles": ["Nc1ncnc2c1c(C#Cc1ccccc1)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["UF9"]}, "7pri__1__1.A__1.C_1.F": {"sequences": {"1.A": "NGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARG"}, "smiles": ["[Zn+2]", "Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O"], "ccd_codes": ["ZN2", "7TI"]}, "7pz1__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["COc1cc(NC(=O)N2CCC(n3c(=O)[nH]c4c(Br)cccc43)CC2)ccc1C"], "ccd_codes": ["8HA"]}, "7glq__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12"], "ccd_codes": ["DMS", "NM0"]}, "7s6v__1__1.A__1.B": {"sequences": {"1.A": "SMSLNAADAADERSRKEMDRFQVERMAGQGTFGTVQLGKEKSTGMSVAIKKVIQDPRFRNRELQIMQDLAVLHHPNIVQLQSYFYTLGERDRRDIYLNVVMEYVPDTLHRCCRNYYRRQVAPPPILIKVFLFQLIRSIGCLHLPSVNVCHRDIKPHNVLVNEADGTLKLCDFGSAKKLSPSEPNVAYICSRYYRAPELIFGNQHYTTSVDIWSVGCIFAEMMLGEPIFRGDNSAGQLHEIVRVLGCPSREVLRKLNPSHTDVDLYNSKGIPWSSVFCDHSLKDAKEAYDLLSALLQYLPEDRMKPYEALCHPYFDELHDSATKLPNNKDLPEDLFRFLPSEIEVMSEAQKAKLVRK"}, "smiles": ["OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1"], "ccd_codes": ["8II"]}, "8gf0__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H](OCC(C)(C)C(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["UM9"]}, "7wc7__1__1.A__1.M": {"sequences": {"1.A": "SLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGSGSGDILVGQIDDALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKENK"}, "smiles": ["CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"], "ccd_codes": ["H8G"]}, "5si6__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cc2nc(-c3ccccc3)cn2cc1C#N"], "ccd_codes": ["JME"]}, "7p0h__1__1.C__1.V_1.W": {"sequences": {"1.C": "MMRGSHHHHHHSQDPEKVEMYIKNLQDDSLTVRINAANALGKIGDERAVEPLIKALKDEDALVRLSAAWALGKIGDERAVEPLIKALKDEDSDVRYRAATALGQIGDERAVEPLIKALKDEDERVRQSAAGALGQIGDERAVEPLIKALKDEDWRVRQEAAFALGQIGDERAVEPLIKALKDEDSAVRWAAALALGKIGGERVRAAMEKLAETGTGFARKVAVNYLETHGGSAGSPMRCLTCLKLSFKPLCPNCLNDLPLSLKVRVLEGVSVYSFYAYSEIEELIKSKYALIGSRILPLLSQKAGAEFVKILQEQGLNIPLYGIAIDDKIKSFYSHSAALLKGFCQGNLKPTYGRLRANNAVSYAGKSLEFRANNPRNFTFKGDESLDYFLLDDIITTGTTLKEALKYLKTLNIKVHFAIALCSADE", "1.A": "MMRGSHHHHHHSQDPEKVEMYIKNLQDDSLTVRINAANALGKIGDERAVEPLIKALKDEDALVRLSAAWALGKIGDERAVEPLIKALKDEDSDVRYRAATALGQIGDERAVEPLIKALKDEDERVRQSAAGALGQIGDERAVEPLIKALKDEDWRVRQEAAFALGQIGDERAVEPLIKALKDEDSAVRWAAALALGKIGGERVRAAMEKLAETGTGFARKVAVNYLETHGGSAGSPMRCLTCLKLSFKPLCPNCLNDLPLSLKVRVLEGVSVYSFYAYSEIEELIKSKYALIGSRILPLLSQKAGAEFVKILQEQGLNIPLYGIAIDDKIKSFYSHSAALLKGFCQGNLKPTYGRLRANNAVSYAGKSLEFRANNPRNFTFKGDESLDYFLLDDIITTGTTLKEALKYLKTLNIKVHFAIALCSADE"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O", "[Mg+2]", "O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O", "[Mg+2]"], "ccd_codes": ["PRP", "MG", "PRP", "MG"]}, "8caa__1__1.B__1.F": {"sequences": {"1.B": "GPRSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSSPSYSDPYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNIEDEGSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVKE", "1.A": "GPRSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSSPSYSDPYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNIEDEGSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVKE"}, "smiles": ["C[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O", "C[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O"], "ccd_codes": ["U3O", "U3O"]}, "8ho5__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDKTNNHNNNHSNNQSSENNGYSNGSHSSDLSLENPTDYFVLLIINNLLIHTPESVLYKALTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKDNMDVFLKKYVLKNDKHNTNNNNNNNNNMDYSFTETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKINGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAENDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYFEENDKYINDMQNKVNDPTVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVIITTKEKANEYIANVDGEFKKVLIE"}, "smiles": ["Cc1c(C)n(C[C@@H](O)CN[C@H]2CCCC[C@@H]2C)c2ccccc12"], "ccd_codes": ["XUN"]}, "7n53__1__1.A__1.D": {"sequences": {"1.A": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLRQDLCQSLIMELDRSITDAKMMMRFIWNSGISWGLNHPARHRAIRQLAVSEKLTKETHQRDLDMFPELRDILHRRVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ", "1.B": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLRQDLCQSLIMELDRSITDAKMMMRFIWNSGISWGLNHPARHRAIRQLAVSEKLTKETHQRDLDMFPELRDILHRRVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ"}, "smiles": ["COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC", "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC"], "ccd_codes": ["EV1", "EV1"]}, "7g90__1__1.A__1.C": {"sequences": {"1.A": "SMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQARRG", "1.B": "SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYNR"}, "smiles": ["c1cc([C@@H]2CCCNC2)c2cc[nH]c2c1"], "ccd_codes": ["ZA9"]}, "8acm__1__1.A__1.E": {"sequences": {"1.A": "MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME"}, "smiles": ["C[S@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1"], "ccd_codes": ["SB2"]}, "7zcl__1__1.A__1.C_1.D": {"sequences": {"1.A": "LDFSKWKTRQPGEFRAPCPAMNSLANHGFIPRDGRNITVAMLVPVLQEVFHLSPELAQTISTLGLFTAQDPSKGVFTLDDLNRHNLFEHDASLSREDYYFHKDASTFRPEVFKKFMSHFKGKEYVTLEDAASARYAMVQESRKKNPTFTYTVQQRITSYGETIKYFRTIVEPATGKCPVAWIKILFEQERLPYNEGWRPPKAELSGFSMASDVLELALVTPEKLID", "1.B": "ALDFSKWKTRQPGEFRAPCPAMNSLANHGFIPRDGRNITVAMLVPVLQEVFHLSPELAQTISTLGLFTAQDPSKGVFTLDDLNRHNLFEHDASLSREDYYFHKDASTFRPEVFKKFMSHFKGKEYVTLEDAASARYAMVQESRKKNPTFTYTVQQRITSYGETIKYFRTIVEPATGKCPVAWIKILFEQERLPYNEGWRPPKAELSGFSMASDVLELALVTPEKLID"}, "smiles": ["CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4", "[Mg+2]", "[Mg+2]", "CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4"], "ccd_codes": ["HEC", "MG", "MG", "HEC"]}, "7oyf__1__1.A_1.B__1.C_1.D_1.E_1.F_1.S": {"sequences": {"1.A": "MHRVMGIETEYGISVPHQPNANAMAASSQVVNAYAPIGAPAQRQARWDFEEENPLRDARGFEVAREAADPSQLTDEDLGLANVILTNGARLYVDHAHPEYSTPEVTNPRDAVLWDKAGERIMAEAARRAADLPMGWTIQLYKNNTDNKGASYGCHENYLMNRSTPFADIVRHLIPFFVTRQVFCGAGRVGIGADGRGEGFQLSQRADFFEVEVGLETTLKRPIINTRDEPHADPEKYRRLHVIIGDANMSEIATYLKLGTTALVLAMIEDGFLSQDFSVESPVGALRAVSHDPTLRYQLRLHDGRRLTAVQLQMEYLEQARKYVEDRFGTDVDDMTRDVLDRWETTLVRLADDPMQLSRDLDWVAKLSILEGYRQRENLPWSAHKLQLVDLQYHDVRPDRGLYNRLVARGRMNLLVDEAAVRTAMHEPPNDTRAYFRGRCLAKFGAEIAAASWDSVIFDLPGRDSLQRVPTLEPLRGTRAHVGDLLDRCRSATELVAALTGGENLYFQ", "1.B": "DAILDEIDDVLEENAEEFVRSYIQKGGE"}, "smiles": ["[Mg+2]", "[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[O][Mg](F)(F)F"], "ccd_codes": ["MG", "MG", "MG", "ADP", "KQB"]}, "8fh5__1__1.A__1.B_1.C": {"sequences": {"1.A": "ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12"], "ccd_codes": ["NAP", "XXQ"]}, "8dsr__1__1.A__1.C": {"sequences": {"1.A": "YKIGTKALPCSECHDVFDCTGCLFEEKESSHVIPLKLNKKNPNDHKKLQKHHESLKLGDVKYYVNRGEGISGSLGTSSGNTLDDMDLINEEINKKRTNAQNATVEQTKENIFLVPLKHLRDSQFVGELLVGTPPQTVYPIFDTGSTNVWVVTTACEEESCKKVRRYDPNKSKTFRRSFIEKNLHIVFGSGSISGSVGTDTFMLGKHLVRNQTFGLVESESNNNKNGGDNIFDYISFEGIVGLGFPGMLSAGNIPFFDNLLKQNPNVDPQFSFYISPYDGKSTLIIGGISKSFYEGDIYMLPVLKESYWEVKLDELYIGKERICCDEESYVIFDTGTSYNTMPSSQMKTFLNLIHSTACTEQNYKDILKSYPIIKYVFGELIIELHPEEYMILNDDVCMPAYMQIDVPSERNHAYLLGSLSFMRNFFTVFVRGTESRPSMVGVARAKSKNENLYFQGSHHHHHHHH"}, "smiles": ["[H]/N=C1\\N[C@](C)(c2cccc(Nc3cnc(C4CC4)nc3)c2Cl)CC(=O)N1[C@H]1CCO[C@@H](C)C1"], "ccd_codes": ["TWU"]}, "8ozv__1__1.A_2.A__1.B_1.C": {"sequences": {"1.A": "MANSPVSVFGLGAMGTALATQFLRKGHKTTVWNRTPAKAQPLIAIGASHAPTIDSAAAASSLLIICQLDKASVMQTLQQAPTAWAAKTIVDLTNGTPAHARETADWALAHGARYIHGGIMAVPFMIGQPDAMILYSGPAEVFEGVKDTLSVLGTNTYVGEDVGLASLHDLALLSGMYGLFSGFTHAVALVQSANIPAAGFVATQLIPWLTAMTQHLNLLATQVDEKDYGDGGSSLDMQAKAAPNILEASQAQGVSVELIQPIFKLIERRVEEGKGSEGLAALVGMIMK", "2.A": "MANSPVSVFGLGAMGTALATQFLRKGHKTTVWNRTPAKAQPLIAIGASHAPTIDSAAAASSLLIICQLDKASVMQTLQQAPTAWAAKTIVDLTNGTPAHARETADWALAHGARYIHGGIMAVPFMIGQPDAMILYSGPAEVFEGVKDTLSVLGTNTYVGEDVGLASLHDLALLSGMYGLFSGFTHAVALVQSANIPAAGFVATQLIPWLTAMTQHLNLLATQVDEKDYGDGGSSLDMQAKAAPNILEASQAQGVSVELIQPIFKLIERRVEEGKGSEGLAALVGMIMK"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=C(c1ccccc1)C(F)F"], "ccd_codes": ["NDP", "W65"]}, "7myj__1__1.A__1.G": {"sequences": {"1.A": "MGSSHHHHHHSQDPAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQGLPSYLFPEDPSYDANVIDDEAVKEVCEKFECTESEVMNSLYSGDPQDQLAVAYHLIIDNRRIMNQASEFYLASSPPSGSFMDDSAMHIPPGLKPHPERMPPLIADSPKARCPLDALNTTKPKSLAVKKAKWHLGIRSQSKPYDIMAEVYRAMKQLDFEWKVVNAYHLRVRRKNPVTGNYVKMSLQLYLVDNRSYLLDFKSIDDEVVEQRSGSSTPQRSCSAAGLHRPRSSFDSTTAESHSLSGSLTGSLTGSTLSSVSPRLGSHTMDFFEMCASLITTLAR", "1.B": "MGNTSSERAALERHGGHKTPRRDSSGGTKDGDRPKILMDSPEDADLFHSEEIKAPEKEEFLAWQHDLEVNDKAPAQARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRSHNNFVAILDLPEGEHQYKFFVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKCSDVSELSSSPPGPYHQEPYVCKPEERFRAPPILPPHLLQVILNKDTGISCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKYVTTLLYKPI", "1.E": "MADLNWETVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP"}, "smiles": ["CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(c4ccccc41)[C@H]1CN[C@H](O)[C@H]1c1c-3n2c2ccccc12", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["4O7", "AMP"]}, "7udh__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "O=C(O)CN1CCN(C[C@@H]2CC(C3CCNCC3)=NO2)CC1"], "ccd_codes": ["MN", "MWO"]}, "7xj7__1__1.A__1.B_1.C_1.F": {"sequences": {"1.A": "GPGGSMYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWKTPVKNVDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLF"}, "smiles": ["[Mn+2]", "[Mn+2]", "CCOC(=O)c1ccc([N+](=O)[O-])s1"], "ccd_codes": ["MN", "MN", "EGI"]}, "7xvw__1__2.A__2.C": {"sequences": {"2.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "1.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "3.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "4.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV"}, "smiles": ["CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["BCZ", "HSR", "BCZ", "HSR", "BCZ", "HSR", "BCZ", "HSR"]}, "7uoy__1__1.A__1.C_1.D_1.F": {"sequences": {"1.A": "GSKLEFGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR"}, "smiles": ["[Zn+2]", "[Cd+2]", "Nc1cc(-c2nn[nH]n2)c(S(N)(=O)=O)cc1S(N)(=O)=O"], "ccd_codes": ["ZN2", "CD", "O0F"]}, "7u31__1__1.A__1.D": {"sequences": {"1.A": "KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQ"}, "smiles": ["CS(=O)(=O)N1CC(c2nc(N)ncc2-c2ccc(F)cc2)C1"], "ccd_codes": ["L7I"]}, "8fen__1__1.A__1.B_1.C": {"sequences": {"1.A": "MAEVIVSGGGEAMEGGAAAKGPVVVTGAAGFVGSWLVRKLLRAGYAVRATVRDPANVGKTKPLLDLPGAAERLSIWKADLTEEGSFDDAIKGCTGVFHVATPMDFESKDPENEVIKPTVEGVLSIMRACKEAGTVRRVVFTSTAGAVNVEERQKPVYDENNWSDVDFCRRVKMTGWMYFVSKTLADKAAIAYAAEHGMDLISVIPPLVIGPFISAGMPPSLLTALALITGNEPHYSILKQVQFVHLDDLCDAEIFLFEHPAAAGRYVCSSHATTIHGLAAMLRERYPEYRIPERFRGIDDGDLQPVHFSSKKLLDLGFAFKYTVEDMYDAAIRTCREKGLIPLATAGGDGPGETDAALGREGPAIG"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O"], "ccd_codes": ["NAP", "DQH"]}, "5sg6__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12"], "ccd_codes": ["IVT"]}, "5sfc__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN1NCC(C(=O)Nc2cc[n+]3c(n2)NC(c2ccccc2)C3)=C1C(=O)N1CCC1"], "ccd_codes": ["IK6"]}, "7p5e__1__1.A__1.B_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CS(C)=O", "CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1"], "ccd_codes": ["DMS", "5VX"]}, "8jqz__1__1.A_2.B__1.C": {"sequences": {"1.A": "MGQSSSKPDAKAHNKASSLTEFFKNFKMESKIISKETIDSIQSCIQEGDIQKVISIINAALTDIEKAPLNIAVTGETGAGKSTFINALRGIGHEESESAESGAVETTMDRKKYTHPKFPNVTIWDLPGVGTTNFKPEEYLKKMKFQEYDFFLIISSARFRNNEAQLAEAIKKMKKKFYFVRTKIDSDLWNEKKAKPSSYNREKILEAIRSDCVKNLQNANAASTRVFLVSSFEVAQFDFPSLESTLLEELPAHKRHIFVQCLPTITEPAIDRRRDVLKQTIWLEALKAGASATIPMMSFFNDDIEEFEKILSHYRACFGLDDESLENMAKEWSMSVEELESTIKSPHLLSSEPNESVADKLVKTMEKIFAVTGGFVATGLYFRKSYYMQNYFLDTVTEDAKVLLKKLEHHHHHH", "2.B": "MGQSSSKPDAKAHNKASSLTEFFKNFKMESKIISKETIDSIQSCIQEGDIQKVISIINAALTDIEKAPLNIAVTGETGAGKSTFINALRGIGHEESESAESGAVETTMDRKKYTHPKFPNVTIWDLPGVGTTNFKPEEYLKKMKFQEYDFFLIISSARFRNNEAQLAEAIKKMKKKFYFVRTKIDSDLWNEKKAKPSSYNREKILEAIRSDCVKNLQNANAASTRVFLVSSFEVAQFDFPSLESTLLEELPAHKRHIFVQCLPTITEPAIDRRRDVLKQTIWLEALKAGASATIPMMSFFNDDIEEFEKILSHYRACFGLDDESLENMAKEWSMSVEELESTIKSPHLLSSEPNESVADKLVKTMEKIFAVTGGFVATGLYFRKSYYMQNYFLDTVTEDAKVLLKKLEHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["GNP"]}, "7x1o__1__1.A__1.C_1.D": {"sequences": {"1.A": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.B": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O", "Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1"], "ccd_codes": ["HFG", "JE6"]}, "7ayz__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ", "1.B": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ", "1.C": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["c1ccc2c(NC3CCCCC3)nc(C3CC3)nc2c1", "c1ccc2c(NC3CCCCC3)nc(C3CC3)nc2c1"], "ccd_codes": ["SEQ", "SEQ"]}, "8c6s__1__1.A__1.C": {"sequences": {"1.A": "MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK"}, "smiles": ["O=S(=O)(c1cncc2ccccc12)N1CCCNCC1"], "ccd_codes": ["TUU"]}, "7pcl__1__1.A_1.B__1.G_1.H_1.I_1.J": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["CC(C)N(O)[C@@H](O)C(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["76I", "NAD", "MG", "MG"]}, "7zog__1__1.A_1.B__1.I_1.K": {"sequences": {"1.A": "MAHHHHHHMGTLEAQTQGPGSHYTDNRYKMMECIKDAGRPFYPHKFKISMSLPAYALKYGNVENGYIDKDTTLSLSGRVTSIRSSSSKLIFYDIFCEEQKVQIIANIMEHDISTGEFSVSHSEIRRGDVVGFTGFPGKSKRGELSLFSKSVVLLSPCYHMLPTAISGLKDQEVRYRQRYLDLMLNEESRKVFKLRSRAIKYIRNYFDRLGFLEVETPMLNMIYGGAAARPFITYHNELETQLYMRIATELYLKQLIVGGLDKVYEIGKVFRNEGIDLTHNPEFTSMEFYMAYADYYDLMDLTEELISGLVLEIHGSLKIPYHPDGPEGKCIEIDFTTPWKRFSFVEEIESGLGEKLKRPLDSQENIDFMVEMCEKHEIELPHPRTAAKLLDKLAGHFVETKCTNPSFIIDHPQTMSPLAKWHREKPEMTERFELFVLGKELCNAYTELNEPLQQRKFFEQQADAKASGDVEACPIDETFCLALEHGLPPTGGWGLGIDRLIMFLADKNNIKEVILFPAMRNVKQNAQHSNQHSGN", "1.B": "MAHHHHHHMGTLEAQTQGPGSHYTDNRYKMMECIKDAGRPFYPHKFKISMSLPAYALKYGNVENGYIDKDTTLSLSGRVTSIRSSSSKLIFYDIFCEEQKVQIIANIMEHDISTGEFSVSHSEIRRGDVVGFTGFPGKSKRGELSLFSKSVVLLSPCYHMLPTAISGLKDQEVRYRQRYLDLMLNEESRKVFKLRSRAIKYIRNYFDRLGFLEVETPMLNMIYGGAAARPFITYHNELETQLYMRIATELYLKQLIVGGLDKVYEIGKVFRNEGIDLTHNPEFTSMEFYMAYADYYDLMDLTEELISGLVLEIHGSLKIPYHPDGPEGKCIEIDFTTPWKRFSFVEEIESGLGEKLKRPLDSQENIDFMVEMCEKHEIELPHPRTAAKLLDKLAGHFVETKCTNPSFIIDHPQTMSPLAKWHREKPEMTERFELFVLGKELCNAYTELNEPLQQRKFFEQQADAKASGDVEACPIDETFCLALEHGLPPTGGWGLGIDRLIMFLADKNNIKEVILFPAMRNVKQNAQHSNQHSGN"}, "smiles": ["N[C@@H](CCCC[NH3+])C(=O)O", "N=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc3c(=O)cc(C(=O)NCC4CCCCC4)oc23)cc1"], "ccd_codes": ["LYS", "JE5"]}, "8f1g__1__1.A__1.C": {"sequences": {"1.A": "SNASATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC"}, "smiles": ["C[C@H](O[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O"], "ccd_codes": ["X8N"]}, "7gfs__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1"], "ccd_codes": ["OIK"]}, "8wo2__1__1.A__1.D": {"sequences": {"1.A": "MEEYKDTLNLNTTTFSMKGNLSVNEPKTYAKWQEQQAFKRMQARKDNHGDFTLHDGPPYANGHLHLGHALNKILKDIVVKREYFKGKKIYYTPGWDCHGLPIEQQILERLEKEKTSLENPTLFREKCRDHAKKFLEIQKNEFLQLGVLGDFEDPYKTMDFKFEASIYRALVEVAKKGLLKERHKPIYWSYACESALAEAEVEYKMKKSPSIFVAFGLKKESLEKLKVKKASLVIWTTTPWTLYANVAIALKKDAVYALTQKGYLVAKALHEKLAALGVVDNEITHEFNSNDLEYLVATNPLNQRDSLVALGEHVGLEDGTGAVHTAPGHGEEDYYLGLRYNLEVLMSVDEKGCYDEGIIHNQLLDESYLGEHVFKAQKRIIEQLGDSLLLEQEIEHSYPHCWRTHKPVIYRATTQWFILMDEPFIQNDGSQKTLREVALDAIEKVEFVPSSGKNRLKTMIENRPDWCLSRQRKWGVPLAFFIDKRTNKPCFESEVLEHVANLFEKKGCDVWWEYSVKDLLPPSYQEDAKHYEKIMHILDVWFDSGSTFKAVLEDYHGEKGQSPSDVILEGSDQHRGWFQSSLLIGCVLNNQAPFKKVITHGFIVDEKGEKMSKSKGNVVSLDKLLKTHGSDVVRLWVAFNDYQNDLRVSQTFFTQTEQHYKKFRNTLKFLLANFSDMDLKNLERPHNFSPLDHFMLETLETISAGVNSAFEEHDFVKGLNILMAFVTNELSGIYLDACKDSLYCDSKNNEKRQAIQMVLLATASKLCYFLAPILTHTIEEVLEHSQALRIFLQAKDVFDLKDISVSEKLHLKEFKKPENFEAVLALRSAFNEELDRLKKEGVIKNSLECAIEVKEKALDENLVEELLMVSFVGIAKEKLSETPAFTLFKAPFYKCPRCWRFKSELENTPCKRCEQVLKER"}, "smiles": ["CC(C)[C@H](N)C(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["WN9"]}, "8ow7__1__1.A_1.C__1.G": {"sequences": {"1.A": "MAKLIAESGSTKTEWSLVEGEHLIQRVFTEGLNPFFQTRREISRSIRLGLPDSFFKRKLEQVFFYGAGCTSAEKKSVVEASLVAQFKTPAYVESDLLAAARGLFQHDSGIACILGTGSNSCFYDGHVIVKNVRAGGYILGDEGSGAALGKQFLSDVLKKLAPQVLIDDFFEKYDLTPHDVMDVVYNRPFPNRFLAEQSCFLADYLRLDYVKGLLLSNLRSFFLRNVMQYDYLNYPIRFVGSVAYNYADLLHQVGKEFGVELSVVEETPMGGLIKYHAFPPDDPESLEHHHHHH", "1.C": "MAKLIAESGSTKTEWSLVEGEHLIQRVFTEGLNPFFQTRREISRSIRLGLPDSFFKRKLEQVFFYGAGCTSAEKKSVVEASLVAQFKTPAYVESDLLAAARGLFQHDSGIACILGTGSNSCFYDGHVIVKNVRAGGYILGDEGSGAALGKQFLSDVLKKLAPQVLIDDFFEKYDLTPHDVMDVVYNRPFPNRFLAEQSCFLADYLRLDYVKGLLLSNLRSFFLRNVMQYDYLNYPIRFVGSVAYNYADLLHQVGKEFGVELSVVEETPMGGLIKYHAFPPDDPESLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["AMU"]}, "7eer__1__2.A__2.E_2.F": {"sequences": {"2.A": "MKTIFSGIQPSGVITIGNYIGALRQFVELQHEYNCYFCIVDQHAITVWQDPHELRQNIRRLAALYLAVGIDPTQATLFIQSEVPAHAQAAWMLQCIVYIGELERMTQFKEKSAGKEAVSAGLLTYPPLMAADILLYNTDIVPVGEDQKQHIELTRDLAERFNKRYGELFTIPEARIPKVGARIMSLVDPTKKMSKSDPNPKAYITLLDDAKTIEKKIKSAVTDSEGTIRYDKEAKPGISNLLNIYSTLSGQSIEELERQYEGKGYGVFKADLAQVVIETLRPIQERYHHWMESEELDRVLDEGAEKANRVASEMVRKMEQAMGLGRRRLE", "1.A": "MKTIFSGIQPSGVITIGNYIGALRQFVELQHEYNCYFCIVDQHAITVWQDPHELRQNIRRLAALYLAVGIDPTQATLFIQSEVPAHAQAAWMLQCIVYIGELERMTQFKEKSAGKEAVSAGLLTYPPLMAADILLYNTDIVPVGEDQKQHIELTRDLAERFNKRYGELFTIPEARIPKVGARIMSLVDPTKKMSKSDPNPKAYITLLDDAKTIEKKIKSAVTDSEGTIRYDKEAKPGISNLLNIYSTLSGQSIEELERQYEGKGYGVFKADLAQVVIETLRPIQERYHHWMESEELDRVLDEGAEKANRVASEMVRKMEQAMGLGRRRLE"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "OCCc1c[nH]c2ccccc12", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "OCCc1c[nH]c2ccccc12"], "ccd_codes": ["ATP", "ZCW", "ATP", "ZCW"]}, "8hu6__1__1.D__1.K_1.L": {"sequences": {"1.D": "MDYKDDDDKERDVLEREFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTRRYLQQLAEKPLETRTYEQGPDTPVSADAPVHPPALEQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRREPDEHCSEVELPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMKELAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLRFIKRAMKRHLEEIVHVEQGREQTLREVFESMNLTAYDLSVDTLDVHADRNTFHRFDKFNAKYNPIGESVLREIFIKTDNRVSGKYFAHIIKEVMSDLEESKYQNAELRLSIYGRSRDEWDKLARWAVMHRVHSPNVRWLVQVPRLFDVYRTKGQLANFQEMLENIFLPLFEATVHPASHPELHLFLEHVDGFDSVDDESKPENHVFNLESPLPEAWVEEDNPPYAYYLYYTFANMAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKAPVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDPLQFHFTKEPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWLGPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSEMLETIPEEAGITMSPGPQ", "1.A": "MDYKDDDDKERDVLEREFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTRRYLQQLAEKPLETRTYEQGPDTPVSADAPVHPPALEQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRREPDEHCSEVELPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMKELAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLRFIKRAMKRHLEEIVHVEQGREQTLREVFESMNLTAYDLSVDTLDVHADRNTFHRFDKFNAKYNPIGESVLREIFIKTDNRVSGKYFAHIIKEVMSDLEESKYQNAELRLSIYGRSRDEWDKLARWAVMHRVHSPNVRWLVQVPRLFDVYRTKGQLANFQEMLENIFLPLFEATVHPASHPELHLFLEHVDGFDSVDDESKPENHVFNLESPLPEAWVEEDNPPYAYYLYYTFANMAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKAPVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDPLQFHFTKEPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWLGPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSEMLETIPEEAGITMSPGPQ", "1.B": "MDYKDDDDKERDVLEREFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTRRYLQQLAEKPLETRTYEQGPDTPVSADAPVHPPALEQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRREPDEHCSEVELPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMKELAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLRFIKRAMKRHLEEIVHVEQGREQTLREVFESMNLTAYDLSVDTLDVHADRNTFHRFDKFNAKYNPIGESVLREIFIKTDNRVSGKYFAHIIKEVMSDLEESKYQNAELRLSIYGRSRDEWDKLARWAVMHRVHSPNVRWLVQVPRLFDVYRTKGQLANFQEMLENIFLPLFEATVHPASHPELHLFLEHVDGFDSVDDESKPENHVFNLESPLPEAWVEEDNPPYAYYLYYTFANMAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKAPVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDPLQFHFTKEPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWLGPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSEMLETIPEEAGITMSPGPQ", "1.C": "MDYKDDDDKERDVLEREFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTRRYLQQLAEKPLETRTYEQGPDTPVSADAPVHPPALEQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRREPDEHCSEVELPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMKELAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLRFIKRAMKRHLEEIVHVEQGREQTLREVFESMNLTAYDLSVDTLDVHADRNTFHRFDKFNAKYNPIGESVLREIFIKTDNRVSGKYFAHIIKEVMSDLEESKYQNAELRLSIYGRSRDEWDKLARWAVMHRVHSPNVRWLVQVPRLFDVYRTKGQLANFQEMLENIFLPLFEATVHPASHPELHLFLEHVDGFDSVDDESKPENHVFNLESPLPEAWVEEDNPPYAYYLYYTFANMAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKAPVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDPLQFHFTKEPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWLGPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSEMLETIPEEAGITMSPGPQ"}, "smiles": ["[Zn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ZN2", "AMP"]}, "8qe1__1__1.A_2.A__1.B": {"sequences": {"1.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["COc1ccc(-c2cc3n[nH]c(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)cc1"], "ccd_codes": ["U8E"]}, "7ens__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH", "1.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)O1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)O1"], "ccd_codes": ["ATP", "MG", "5BX", "ATP", "MG", "5BX"]}, "8aij__1__1.C_1.D__1.O_1.P_1.Q": {"sequences": {"1.C": "ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG", "1.D": "ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG", "1.A": "ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG", "1.B": "ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG"}, "smiles": ["[Ca+2]", "[Ca+2]", "C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O", "[Ca+2]", "[Ca+2]", "C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O"], "ccd_codes": ["CA", "CA", "M9I", "CA", "CA", "M9I"]}, "7gln__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["RBX"]}, "7ypv__1__1.A_1.B__1.J": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP", "1.B": "MGSSHHHHHHSSGLVPRGSHMTTTHDTTYAFRVARPEDVEAIAAIDGSFTTGTVFQVAVAPDGFTLREVAVDPPLVKVFPEDDGSHDAEGEDGDRRTYVAVGAGGAVAGFTAVSYTPWNGRLTIEDIEVAPGHRGRGIGRGLMERAADFARERGAGHLWLEVTNVNAPAIHAYLRLGFTFCGLDTALYLGTESEGEQALYMSMPCP"}, "smiles": ["NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1"], "ccd_codes": ["OI9"]}, "7gbq__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1"], "ccd_codes": ["KYU"]}, "7ghq__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1"], "ccd_codes": ["DMS", "OYX"]}, "7r02__1__1.B__1.L": {"sequences": {"1.B": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT", "1.A": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT"}, "smiles": ["CCN(/C=C/CNC(=O)c1ccc(C)c([N+](=O)O)c1)CC", "CCN(/C=C/CNC(=O)c1ccc(C)c([N+](=O)O)c1)CC"], "ccd_codes": ["I62", "I62"]}, "7wf5__1__1.A__1.C": {"sequences": {"1.A": "GHMQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL"}, "smiles": ["Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"], "ccd_codes": ["0LI"]}, "5scn__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(C)(=O)=O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["GUU", "NAP"]}, "8vdw__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMALPIDQQPSQVGTYEKILTIANRIMNGGEITKEEAIELIHTSDDDTMILLAMADKIRQHFNDNSVDVCAIVNARSGKCPENCKFCAQSAHHNTGVQEYPFMDEESILQAARKAKEAGAIRFSIVTSGRNTNNPDEFDQIIHVLGRIKNEIGLEICCSLGLLTYEQALKLKEVGVTRYHSNIETAPSHFPDICTTHSYEDKMFTIDNAQKAGIRVCSGGILGLNETLEQRVEMAFELKRLHIDSVPLNILNPVKGTPFESNEALRPLDILRTFAVFRFILPNALIRTAGGREVNLRDLQAYALKGGLNGIMVGGYLTTGGRSPQDDLQMIQDLELTRNTAQV", "1.B": "MHHHHHHSSGVDLGTENLYFQSMALPIDQQPSQVGTYEKILTIANRIMNGGEITKEEAIELIHTSDDDTMILLAMADKIRQHFNDNSVDVCAIVNARSGKCPENCKFCAQSAHHNTGVQEYPFMDEESILQAARKAKEAGAIRFSIVTSGRNTNNPDEFDQIIHVLGRIKNEIGLEICCSLGLLTYEQALKLKEVGVTRYHSNIETAPSHFPDICTTHSYEDKMFTIDNAQKAGIRVCSGGILGLNETLEQRVEMAFELKRLHIDSVPLNILNPVKGTPFESNEALRPLDILRTFAVFRFILPNALIRTAGGREVNLRDLQAYALKGGLNGIMVGGYLTTGGRSPQDDLQMIQDLELTRNTAQV"}, "smiles": ["S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]42", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O", "S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]42", "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["Q46", "SAM", "SF4", "DTB", "Q46", "DTB", "SF4", "SAM"]}, "8du3__1__1.A__1.B": {"sequences": {"1.A": "MKTIIALSYIFCLVFADYKDDDDGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["Nc1nc(-c2ccco2)c2cc(Br)ccc2n1"], "ccd_codes": ["TKO"]}, "7ldy__1__1.A_1.B__1.H": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF"}, "smiles": ["COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1"], "ccd_codes": ["DJR"]}, "8gcz__1__1.A__1.N": {"sequences": {"1.A": "VPVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE"}, "smiles": ["CN1CCN(C(=O)N2C[C@H](CN)C[C@H](C(=O)Nc3ccc(Cl)c(F)c3)C2)CC1"], "ccd_codes": ["YZI"]}, "7gke__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "NC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["DMS", "QW1"]}, "7mxn__1__1.A__1.C": {"sequences": {"1.A": "MAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDTREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MASHHHHHHDYDGATTENLYFQGSLRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O"], "ccd_codes": ["ZR1"]}, "7ouj__1__1.A__1.B_1.D": {"sequences": {"1.A": "MTSASEPSGPSGSAPVLIVGGSLVGLSTAVFLARHGVRCTLVERHPGTSVHPRAVGYYPRTGELLRQAGVEDAAVREASGFATHRTRAGVTSLAGEVLFSKEELEGDDDLGDLTPSRLLLLPQDRLEPLLRDRAVELGADLRFGTELVSFAEDPEGVTAVLDDGTGGTRTFRSSYLVACDGPRSTVREALKVPRQGRGVLSRHVSIAFGADLRPVLGDRRYSVVHVKNPQVTGILVHDDTLTGGTLIVGYRPEDGESLEDFTDDRCAELVGAAVGAPGVEVTIRSRFPWDMAEQVAESFVHGRVLLAGDAAHVVPPTGGYGANTGIADAHNLAWKLALVAAGVAGPGLVETYDAERRPVAVYTAEQGSLQLALRSGTATPEQQAAVADAVTVTSGQAYRSTAVVGEPDGADLPVASDPRELRGAPGTRAPYVELLRGGETVSTLDLFGRDFVLLTGEHGREWISAAVSASAGLGLKITARRVVPGTDAGAGTLADPDGDWSERYGGLRPEGAVLVRPDGVVAWRSPGADPGGEESAVLAAVLRSVLARESRTGGK"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCCCC[C@H](O)CO"], "ccd_codes": ["FAD", "1JW"]}, "7gmo__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1NCC[C@H]1N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["DMS", "RLR"]}, "8jc5__1__1.A__1.E_1.F": {"sequences": {"1.A": "KEEMELTLVGLQYSGKTTFVNVIASGQFSEDMIPTVGFNMRKVTKGNVTIKIWDIGGLPRFRSMWERYCRGVNAIVYMIDAADREKIEASRNELHNLLDKPQLQGIPVLVLGNKRDLPNALDEKQLIEKMNLSAIQDREICCYSISCKEKDNIDITLQWLIQHSKSRRS", "2.D": "DPQAAIPVIKKKLVGSVKALQKQYVSLDTVVTSEDGDANTMCSALEAVFIHGLHAKHIRAEAGGKRKKSAHQKPLPQPVFWPLLKAVTHKHIISELEHLTFVNTDVGRCRAWLRLALNDGLMECYLKLLLQEQARLHEYYQPTALLRDAEEGEFLLSFLQGLTSLSFELSYKSAILNEWTLTPLALSGLCPLSELD"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GTP", "MG"]}, "7q7k__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHDYKDDDDKENLYFQGRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG"}, "smiles": ["COc1cc(-c2ccc(O)cc2)cc2cnc(N)nc12"], "ccd_codes": ["9I5"]}, "7wqs__1__1.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "COc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1"], "ccd_codes": ["NAP", "4ZI"]}, "8cu7__1__1.A__1.C": {"sequences": {"1.A": "MKTIIALSYIFCLVFADYKDDDDGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1"], "ccd_codes": ["LJX"]}, "8bhg__1__1.B_1.C__1.K": {"sequences": {"1.B": "QKSDDDYEDYTSNKTWVLTPKVPEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLNREPQLKAPTPHQGTTETSQVAPA", "1.C": "QMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDMYVNSFGPVSDTEMEYTIDIFFAQTWKDERLRFKGPMQRLPLDNRVADQIWTPDTFFHNDKKSFAHGMTTPNKMLRIWNDGRVLYTMRLTISAECPMDLEDFPMDEQNCPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALLEFAFVNYITKSQPARAAKIDKMSRIVFPILFGTFNLVYWATYLNR", "1.A": "QMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDMYVNSFGPVSDTEMEYTIDIFFAQTWKDERLRFKGPMQRLPLDNRVADQIWTPDTFFHNDKKSFAHGMTTPNKMLRIWNDGRVLYTMRLTISAECPMDLEDFPMDEQNCPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALLEFAFVNYITKSQPARAAKIDKMSRIVFPILFGTFNLVYWATYLNR", "1.D": "QMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDMYVNSFGPVSDTEMEYTIDIFFAQTWKDERLRFKGPMQRLPLDNRVADQIWTPDTFFHNDKKSFAHGMTTPNKMLRIWNDGRVLYTMRLTISAECPMDLEDFPMDEQNCPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALLEFAFVNYITKSQPARAAKIDKMSRIVFPILFGTFNLVYWATYLNR", "1.E": "QMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDMYVNSFGPVSDTEMEYTIDIFFAQTWKDERLRFKGPMQRLPLDNRVADQIWTPDTFFHNDKKSFAHGMTTPNKMLRIWNDGRVLYTMRLTISAECPMDLEDFPMDEQNCPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALLEFAFVNYITKSQPARAAKIDKMSRIVFPILFGTFNLVYWATYLNR"}, "smiles": ["CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2", "CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2", "CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2", "CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["QMU", "QMU", "QMU", "HSR", "QMU", "QMU", "HSR", "HSR"]}, "7vvt__1__1.A__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1"], "ccd_codes": ["80X"]}, "7gh1__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["PZ6", "DMS"]}, "8bj3__1__1.A_1.B__1.C": {"sequences": {"1.A": "DSFIRQHLRKLAPYQPILPFEVLSSRLGRKPEDIVKLDANENPYGPPPEVMEALGSIRFPYVYPDPESRRLRAALAQDSGLESEYILVGCGADELIDLIMRCVLDPGDKIVDCPPTFTMYEFDAAVNGALVIKVPRRPDFSLNVEQIIEVVKQEKPKCIFLTSPNNPDGSIIDDDDLLKILELPILVVLDEAYIEFSTIESKMSWVKKHDNLIVLRTFSKRAGLAGLRVGYGAFPLSIIKYLWRAKQPYNVSVAAEISACAALQNPTYLENVKDALVKERGRLFDLLKAVPFLKPFPSHSNFILCEVTSGVDPKKLKEDLAEMGVMIRHYSNKELKGYVRVSVGKPEHTDVLMNCISRLS", "1.B": "DSFIRQHLRKLAPYQPILPFEVLSSRLGRKPEDIVKLDANENPYGPPPEVMEALGSIRFPYVYPDPESRRLRAALAQDSGLESEYILVGCGADELIDLIMRCVLDPGDKIVDCPPTFTMYEFDAAVNGALVIKVPRRPDFSLNVEQIIEVVKQEKPKCIFLTSPNNPDGSIIDDDDLLKILELPILVVLDEAYIEFSTIESKMSWVKKHDNLIVLRTFSKRAGLAGLRVGYGAFPLSIIKYLWRAKQPYNVSVAAEISACAALQNPTYLENVKDALVKERGRLFDLLKAVPFLKPFPSHSNFILCEVTSGVDPKKLKEDLAEMGVMIRHYSNKELKGYVRVSVGKPEHTDVLMNCISRLS"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CN[C@H](COP(=O)(O)O)Cc2c[nH]cn2)c1O"], "ccd_codes": ["QNX"]}, "8gpd__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CC1(C)S[C@H]([C@H](NC(=O)COc2ccccc2)C(=O)O)N[C@H]1C(=O)O"], "ccd_codes": ["ZN2", "ZN2", "JXF"]}, "7gnp__1__1.A_1.B__1.H_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2", "CS(C)=O"], "ccd_codes": ["S4X", "DMS"]}, "7gmi__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"], "ccd_codes": ["DMS", "RK6"]}, "7sec__1__1.A__1.D_1.G": {"sequences": {"1.A": "SNAGKNVMVEPHRHEGVFICRGKEDALVTKNLVPGESVYGEKRVSISEGDDKIEYRAWNPFRSKLAAAILGGVDQIHIKPGAKVLYLGAASGTTVSHVSDIVGPDGLVYAVEFSHRSGRDLINLAKKRTNIIPVIEDARHPHKYRMLIAMVDVIFADVAQPDQTRIVALNAHTFLRNGGHFVISIKANCIDSTASAEAVFASEVKKMQQENMKPQEQLTLEPYERDHAVVVGVYRPPPKVKN"}, "smiles": ["NC(=O)Cc1cn2nc(C(F)(F)F)cc2c(=O)[nH]1", "O=CO"], "ccd_codes": ["8WP", "CBX"]}, "7v45__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["Cc1ccc(Br)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["C5O", "HEM"]}, "7gc1__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C[C@@]12CCC[C@@H]1C2"], "ccd_codes": ["L7F"]}, "8cjj__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccccc1"], "ccd_codes": ["FE", "UVF"]}, "7gkg__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "C[C@@]1(C(=O)Nc2cncc3ccccc23)CNc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QWU"]}, "5sg5__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)Nc2ccc(C)cc2)cc1"], "ccd_codes": ["IVP"]}, "8r3o__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "MATRRQLANAIRVLAMDSVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPTNPKWADRDRFVLSNGHGSMLIYSLLHLTGYDLSIEDLKQFRQLHSKTPGHPEYGYAPGVETTTGPLGQGITNAVGMAIAEKTLAGQFNREGHEIVDHHTYVFLGDGCLMEGISHEACSLAGTLGLGKLIAFYDDNNISIDGHVDGWFSDDTAERFEAYGWQVIRNVDGHDAEQIRAATILAQAEKGKPTLIICKTIIGFGSPNKSGSHDSHGAPLGDEEIDLTRKALGWEYAPFEIPAEYYAEWSAKEKGAAAEKSWEEKFAAYAKAYPELAAEFKRRVSGELPTNWAAESKAFIEKLQANPASIASRKASQNAIEAYAHVLPEFLGGSADLASSNLTLWSGSKPIRAHENVGGNYINYGVREFGMSAIMNGIALHGGFIPYGATFLMFYEYAHNAVRMAALMKQRTLFVYTHDSIGLGEDGPTHQPVEQTASLRLIPNLETWRPCDQVESAIAWQQAVERQDGPSALIFTRQNLAQMDRTSAQLDAVKRGAYVLKDCDGTPELIFIATGSEVELAVQAAEALSAEGKKVRVVSMPSTNRFDKQDAAYRESVLPAAVTKRVAIEAGIADFWYKYVGFNGRVIGMNSFGESAPADQLFKLFGFTVENVVAKAKEILENLYFQGLEHHHHHH", "1.B": "MATRRQLANAIRVLAMDSVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPTNPKWADRDRFVLSNGHGSMLIYSLLHLTGYDLSIEDLKQFRQLHSKTPGHPEYGYAPGVETTTGPLGQGITNAVGMAIAEKTLAGQFNREGHEIVDHHTYVFLGDGCLMEGISHEACSLAGTLGLGKLIAFYDDNNISIDGHVDGWFSDDTAERFEAYGWQVIRNVDGHDAEQIRAATILAQAEKGKPTLIICKTIIGFGSPNKSGSHDSHGAPLGDEEIDLTRKALGWEYAPFEIPAEYYAEWSAKEKGAAAEKSWEEKFAAYAKAYPELAAEFKRRVSGELPTNWAAESKAFIEKLQANPASIASRKASQNAIEAYAHVLPEFLGGSADLASSNLTLWSGSKPIRAHENVGGNYINYGVREFGMSAIMNGIALHGGFIPYGATFLMFYEYAHNAVRMAALMKQRTLFVYTHDSIGLGEDGPTHQPVEQTASLRLIPNLETWRPCDQVESAIAWQQAVERQDGPSALIFTRQNLAQMDRTSAQLDAVKRGAYVLKDCDGTPELIFIATGSEVELAVQAAEALSAEGKKVRVVSMPSTNRFDKQDAAYRESVLPAAVTKRVAIEAGIADFWYKYVGFNGRVIGMNSFGESAPADQLFKLFGFTVENVVAKAKEILENLYFQGLEHHHHHH"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "OCCO", "[Mg+2]"], "ccd_codes": ["TPP", "EDO", "MG"]}, "7r26__1__1.A__1.B": {"sequences": {"1.A": "GGDRVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPSARGWRAGLLRVSNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFSIELIEGRKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPAGTVRGNPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQLQLREILERRGSGELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ"}, "smiles": ["Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1"], "ccd_codes": ["SD5"]}, "7g20__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["C=CC[C@]1(C(C)C)C(=O)NC(=O)N(Cc2ccc(OC)cc2)C1=O"], "ccd_codes": ["WQL"]}, "7grw__1__1.B__1.M_1.N": {"sequences": {"1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1", "CS(C)=O", "C[C@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1", "CS(C)=O"], "ccd_codes": ["XZX", "DMS", "XZX", "DMS"]}, "7ekr__1__1.A__1.C": {"sequences": {"1.A": "MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDPSSRMPFTIDSARNIFPNTLSADAVPATIARFSQLSAEDQLALVWFAYLEMGKTITIAAPGAASMVFAEKTMNEVRQMTPLEQTQVMCDLTNRADTPISRIYSTWSANIKLGFWYQLGQWMEDGSVAPIPKGYQLSANASAVLEAIKKLEDGQQITVLRNCVVDMGFDTSKMGTYTKVAEPVVPPKEMSERTKVSIDGVTNPTVLSYMDNLNANDFDVLINLFTPDGALQPPFQRPIVGKDAVLRFFKEECQNLKLLPEKGVSEPAQDGFTQIKITGKVQTPWFGAGVGMNMAWRFLINPEGKIFFVAIDLLASPKELLNFVR"}, "smiles": ["CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O"], "ccd_codes": ["45D"]}, "8tsa__1__1.A__1.C": {"sequences": {"1.A": "GSPGISGGGGGPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDARHGG", "1.B": "GPANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGNENTEDQYSLVEDDED"}, "smiles": ["CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2cc(F)cc(Br)c2)c1"], "ccd_codes": ["UIW"]}, "7xxm__1__1.A_1.B_1.C__1.K": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.B": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.C": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.D": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "NCCCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1"], "ccd_codes": ["FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "I60"]}, "8azo__1__1.A__1.C": {"sequences": {"1.A": "GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK"}, "smiles": ["CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["OIG"]}, "8bi6__1__1.A__1.D": {"sequences": {"1.A": "MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV", "1.B": "MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV"}, "smiles": ["COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1"], "ccd_codes": ["CIQ"]}, "7jxa__1__1.C__1.I": {"sequences": {"1.C": "MKANKPAPNHVIFKKISRDKSVTIYLGKRDYIDHVERVEPVDGVVLVDPELVKGKRVYVSLTCAFRYGQEDIDVMGLSFRRDLYFSQVQVFPPVGASGATTRLQESLIKKLGANTYPFLLTFPDYLPCSVMLQPAPQDVGKSCGVDFEIKAFATHSTDVEEDKIPKKSSVRLLIRKVQHAPRDMGPQPRAEASWQFFMSDKPLRLAVSLSKEIYYHGEPIPVTVAVTNSTEKTVKKIKVLVEQVTNVVLYSSDYYIKTVAAEEAQEKVPPNSSLTKTLTLVPLLANNRERRGIALDGKIKHEDTNLASSTIIKEGIDKTVMGILVSYQIKVKLTVSGLLGELTSSEVATEVPFRLMHPQPEDPDTAKESFQDENFVFEEFARQNLKDAGEYKEEKTDQEAAMDE", "1.A": "MKANKPAPNHVIFKKISRDKSVTIYLGKRDYIDHVERVEPVDGVVLVDPELVKGKRVYVSLTCAFRYGQEDIDVMGLSFRRDLYFSQVQVFPPVGASGATTRLQESLIKKLGANTYPFLLTFPDYLPCSVMLQPAPQDVGKSCGVDFEIKAFATHSTDVEEDKIPKKSSVRLLIRKVQHAPRDMGPQPRAEASWQFFMSDKPLRLAVSLSKEIYYHGEPIPVTVAVTNSTEKTVKKIKVLVEQVTNVVLYSSDYYIKTVAAEEAQEKVPPNSSLTKTLTLVPLLANNRERRGIALDGKIKHEDTNLASSTIIKEGIDKTVMGILVSYQIKVKLTVSGLLGELTSSEVATEVPFRLMHPQPEDPDTAKESFQDENFVFEEFARQNLKDAGEYKEEKTDQEAAMDE", "1.B": "MKANKPAPNHVIFKKISRDKSVTIYLGKRDYIDHVERVEPVDGVVLVDPELVKGKRVYVSLTCAFRYGQEDIDVMGLSFRRDLYFSQVQVFPPVGASGATTRLQESLIKKLGANTYPFLLTFPDYLPCSVMLQPAPQDVGKSCGVDFEIKAFATHSTDVEEDKIPKKSSVRLLIRKVQHAPRDMGPQPRAEASWQFFMSDKPLRLAVSLSKEIYYHGEPIPVTVAVTNSTEKTVKKIKVLVEQVTNVVLYSSDYYIKTVAAEEAQEKVPPNSSLTKTLTLVPLLANNRERRGIALDGKIKHEDTNLASSTIIKEGIDKTVMGILVSYQIKVKLTVSGLLGELTSSEVATEVPFRLMHPQPEDPDTAKESFQDENFVFEEFARQNLKDAGEYKEEKTDQEAAMDE", "1.D": "MKANKPAPNHVIFKKISRDKSVTIYLGKRDYIDHVERVEPVDGVVLVDPELVKGKRVYVSLTCAFRYGQEDIDVMGLSFRRDLYFSQVQVFPPVGASGATTRLQESLIKKLGANTYPFLLTFPDYLPCSVMLQPAPQDVGKSCGVDFEIKAFATHSTDVEEDKIPKKSSVRLLIRKVQHAPRDMGPQPRAEASWQFFMSDKPLRLAVSLSKEIYYHGEPIPVTVAVTNSTEKTVKKIKVLVEQVTNVVLYSSDYYIKTVAAEEAQEKVPPNSSLTKTLTLVPLLANNRERRGIALDGKIKHEDTNLASSTIIKEGIDKTVMGILVSYQIKVKLTVSGLLGELTSSEVATEVPFRLMHPQPEDPDTAKESFQDENFVFEEFARQNLKDAGEYKEEKTDQEAAMDE"}, "smiles": ["O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["I3P"]}, "7qgz__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "COC(=O)CCN(c1ccc(S(N)(=O)=O)cc1)c1nc(C)cs1"], "ccd_codes": ["ZN2", "D6B"]}, "5skm__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN(C)c1nc(CC[C@H]2CCN(c3ccccn3)C2)nc2ccc(Cl)cc12"], "ccd_codes": ["KHI"]}, "8hp4__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MSEITLGRFFFERLHQLQVDTVFGLPGDFNLALLDKIYEVDGMRWAGNANELNAGYAADGYARVNPNGLAALVSTFGVGELSLTNAIAGSYSEHVGIINLVGVPSSSAQAKQLLLHHTLGNGDFTVFHRMFKNISQTSAFISDPNTAASEIDRCIRDAYVYQRPVYIGLPSNLVDVKVPKSLLDKKIDLSLHPNEPESQAEVVETVEKFISEASNPVILVDACAIRHNCLKEVAELIAETQFPVFTTPMGKSSVDESNPRFGGVYVGSLSSPDVKEAVESADLVLSVGAMLSDFNTGAFSYNYKTRNVVEFHSDYTKIRQATFPGVQMKEALQVLLKTVKKSVNPKYVPAPVPATKAITTPGNNDPVSQEYLWRKVSDWFQEGDVIISETGTSAFGIVQSKFPKNAIGISQVLWGSIGYATGATCGAAMAAQEIDPKKRVILFTGDGSLQLTVQEISTMCKWDCYNTYLYVLNNDGYTIERLIHGEKAQYNDIQPWNNLQLLPLFNAKKYETKRISTVGELNDLFTNKEFAVPDRIRMVEIMLPVMDAPANLVAQAKQSAATNAAQE", "1.B": "MSEITLGRFFFERLHQLQVDTVFGLPGDFNLALLDKIYEVDGMRWAGNANELNAGYAADGYARVNPNGLAALVSTFGVGELSLTNAIAGSYSEHVGIINLVGVPSSSAQAKQLLLHHTLGNGDFTVFHRMFKNISQTSAFISDPNTAASEIDRCIRDAYVYQRPVYIGLPSNLVDVKVPKSLLDKKIDLSLHPNEPESQAEVVETVEKFISEASNPVILVDACAIRHNCLKEVAELIAETQFPVFTTPMGKSSVDESNPRFGGVYVGSLSSPDVKEAVESADLVLSVGAMLSDFNTGAFSYNYKTRNVVEFHSDYTKIRQATFPGVQMKEALQVLLKTVKKSVNPKYVPAPVPATKAITTPGNNDPVSQEYLWRKVSDWFQEGDVIISETGTSAFGIVQSKFPKNAIGISQVLWGSIGYATGATCGAAMAAQEIDPKKRVILFTGDGSLQLTVQEISTMCKWDCYNTYLYVLNNDGYTIERLIHGEKAQYNDIQPWNNLQLLPLFNAKKYETKRISTVGELNDLFTNKEFAVPDRIRMVEIMLPVMDAPANLVAQAKQSAATNAAQE"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]"], "ccd_codes": ["TPP", "MG"]}, "7gh0__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["PWR", "DMS"]}, "7osq__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSLELQEHCSLKPYNTFGIDVRARLLAHARDEADVREALALARERGLPLLVIGGGSNLLLTRDVEALVLRMASQGRRIVSDAADSVLVEAEAGEAWDPFVQWSLERGLAGLENLSLIPGTVGAAPMQNIGAYGVELKDVFDSLTALDRQDGTLREFDRQACRFGYRDSLFKQEPDRWLILRVRLRLTRRERLHLDYGPVRQRLEEEGIASPTARDVSRVICAIRREKLPDPAVLGNAGSFFKNPLVDATQAERLRQAFPDLVGYPQADGRLKLAAGWLIDKGGWKGFRDGPVGVHAQQALVLVNHGGATGAQVRALAERIQEDVRRRFGVELEPEPNLY"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Cc1c(C(=O)O)nnn1-c1ccccc1"], "ccd_codes": ["FAD", "0JI"]}, "8apu__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS", "2.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS"}, "smiles": ["NCc1ccc(CNc2ccc(C(N)=O)cn2)cc1"], "ccd_codes": ["NMV"]}, "8u7w__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHENLYFQSMTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL"}, "smiles": ["CC1(N)CCN(c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2)CC1"], "ccd_codes": ["W8I"]}, "7u4g__1__4.A__4.E": {"sequences": {"4.A": "MNPNQKIITIGSVTLTIATICFLMQIAILVTTVTLHFKQYECNSPPNNQVMLCEPTIIERNITEIVYLTNTTIEKEICPKLAEYRNWSKPQCKITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLNNRHSNDTVHDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCVTGHDENATASFIYDGRLVDSIGSWSKNILRTQESECVCINGTCTVVMTDGSASERADTKILFIEEGKIVHISPLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINVKDYSIVSSYVCSGLVGDTPRKNDSSSSSYCRNPNNEKGSHGVKGWAFDDGNDVWMGRTISEELRSGYETFKVIGGWSKPNSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKQETEVWWTSNSIVVFCGTSGTYGTGSWPDGGDINLMPI", "1.A": "MNPNQKIITIGSVTLTIATICFLMQIAILVTTVTLHFKQYECNSPPNNQVMLCEPTIIERNITEIVYLTNTTIEKEICPKLAEYRNWSKPQCKITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLNNRHSNDTVHDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCVTGHDENATASFIYDGRLVDSIGSWSKNILRTQESECVCINGTCTVVMTDGSASERADTKILFIEEGKIVHISPLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINVKDYSIVSSYVCSGLVGDTPRKNDSSSSSYCRNPNNEKGSHGVKGWAFDDGNDVWMGRTISEELRSGYETFKVIGGWSKPNSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKQETEVWWTSNSIVVFCGTSGTYGTGSWPDGGDINLMPI", "2.A": "MNPNQKIITIGSVTLTIATICFLMQIAILVTTVTLHFKQYECNSPPNNQVMLCEPTIIERNITEIVYLTNTTIEKEICPKLAEYRNWSKPQCKITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLNNRHSNDTVHDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCVTGHDENATASFIYDGRLVDSIGSWSKNILRTQESECVCINGTCTVVMTDGSASERADTKILFIEEGKIVHISPLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINVKDYSIVSSYVCSGLVGDTPRKNDSSSSSYCRNPNNEKGSHGVKGWAFDDGNDVWMGRTISEELRSGYETFKVIGGWSKPNSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKQETEVWWTSNSIVVFCGTSGTYGTGSWPDGGDINLMPI", "3.A": "MNPNQKIITIGSVTLTIATICFLMQIAILVTTVTLHFKQYECNSPPNNQVMLCEPTIIERNITEIVYLTNTTIEKEICPKLAEYRNWSKPQCKITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLNNRHSNDTVHDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCVTGHDENATASFIYDGRLVDSIGSWSKNILRTQESECVCINGTCTVVMTDGSASERADTKILFIEEGKIVHISPLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINVKDYSIVSSYVCSGLVGDTPRKNDSSSSSYCRNPNNEKGSHGVKGWAFDDGNDVWMGRTISEELRSGYETFKVIGGWSKPNSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKQETEVWWTSNSIVVFCGTSGTYGTGSWPDGGDINLMPI"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "[H]/N=C(\\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O"], "ccd_codes": ["HSR-HSR", "ZMR", "HSR-HSR", "ZMR", "HSR-HSR", "ZMR", "HSR-HSR", "ZMR"]}, "7zks__1__1.A__1.B": {"sequences": {"1.A": "GSDDDEQEDPNDYCKGGYHLVKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKSAEHYTETALDEIRLLKSVRNSDPNDPNREMVVQLLDDFKISGVNGTHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTKCRIIHTDIKPENILLSVNEQYIRRLAAEATEWQRSGAPPPSGSAVSTAPAGNFLVNPLEPKNAEKLKVKIADLGNACWVHKHFTEDIQTRQYRSLEVLIGSGYNTPADIWSTACMAFELATGDYLFEPHSGEEYTRDEDHIALIIELLGKVPRKLIVAGKYSKEFFTKKGDLKHITKLKPWGLFEVLVEKYEWSQEEAAGFTDFLLPMLELIPEKRATAAECLRHPWLNS"}, "smiles": ["CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)c(Cl)cc3[nH]2)n1)S(C)(=O)=O"], "ccd_codes": ["IXQ"]}, "7z63__1__1.A__1.E_1.F": {"sequences": {"1.A": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "1.B": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "1.C": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS", "1.D": "AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS"}, "smiles": ["[Ca+2]", "COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["CA", "IE3"]}, "7dvb__1__1.A__1.E": {"sequences": {"1.A": "MQEIALTPQPAHLTVKDGRFEFGNQLKAKVTPYQGDSIRMVFESFKKELQEATGIKVSSTQKEAKARIILDLNPQLPAEAYKLNVSKKQVRIEASRPAGFYYALQTLKQLMPRNVMAGVATSDHSQWSLPSVEIEDAPRFEWRGFMLDEGRHFFGKDEIKRVIDMMAIYKMNRFHWHLTEDQGWRIEIKKYPKLTETGAWRNSKVLAYGDVKPDGERYGGFYTQKDIKEIVAYAKKKFIEIIPEIDIPGHSQAAVAAYPEFLACDPRDKHEVWLQQGISTDVINVANPKAMQFAKEVIDELTELFPFNYIHLGGNECPTRKWQKNDECKKLLSEIGSSNFRDLQIYFYKQLKDYIATKPADQQRQLIFWNEVLHGNTSILGNDITIMAWIGANAAAKQAAKQGMNTILSPQIPYYINRKQSKLPTEPMSQGHGTETVEAVYNYQPLKDVDAALQPYYKGVQANFWTEWVTEPSVLEYLMLPRLAAVAEAGWTPQEKRNYEDFKERIRKDAELYDLKGWNYGKHIMKLEHHHHHH"}, "smiles": ["CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O"], "ccd_codes": ["Q4Z"]}, "7pcg__1__1.A_1.B__1.F_1.H_1.J_1.K_1.L": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["O=C(O)C1(C(=O)O)CC1", "OCC(O)CO", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["9TY", "CRY", "NAD", "MG", "MG"]}, "7us8__1__1.A_1.B__1.L_1.M_1.N": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCCN(C)C)c1"], "ccd_codes": ["HEM", "BH4", "O6I"]}, "7ueu__1__1.A_2.A__2.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1"], "ccd_codes": ["YX5"]}, "7ftu__1__1.A__1.C_1.D_1.E_1.G": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Cc1oncc1/C(O)=C(\\C#N)C(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1"], "ccd_codes": ["MG", "MG", "ATP", "YPD"]}, "7s0u__1__1.A__1.F_1.G": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["NCc1n[nH]c(=O)c2ccccc12", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["81X", "MTA"]}, "8oiz__1__1.B__1.J": {"sequences": {"1.B": "GPHMEAKKPNIINFDTSLPTSHTYLGADMEEFHGRTLHDDDSCQVIPVLPQVMMILIPGQTLPLQLFHPQEVSMVRNLIQKDRTFAVLAYSNVQEREAQFGTTAEIYAYREEQDFGIEIVKVKAIGRQRFKVLELRTQSDGIQQAKVQILPECVLPSTMSAVQLESLNKCQIFPSKPVSREDQCSYKWWQKYQKRKFHCANLTSWPRWLYSLYDAETLMDRIKKQLREWDENLKDDSLPSNPIDFSYRVAACLPIDDVLRIQLLKIGSAIQRLRCELDIMNKCTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKACNLNLIGRPSTEHSWFPGYAWTVAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPTIPDTEDEISPDKVILCL", "1.A": "MSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDLRVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAMETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIGIHEHASIDLPGIKGLWPLRSDPNRETDDTLVLSFVGQTRVLMLNGEEVEETELMGFVDDQQTFFCGNVAHQQLIQITSASVRLVSQEPKALVSEWKEPQAKNISVASCNSSQVVVAVGRALYYLQIHPQELRQISHTEMEHEVACLDITPLGDSNGLSPLCAIGLWTDISARILKLPSFELLHKEMLGGEIIPRSILMTTFESSHYLLCALGDGALFYFGLNIETGLLSDRKKVTLGTQPTVLRTFRSLSTTNVFACSDRPTVIYSSNHKLVFSNVNLKEVNYMCPLNSDGYPDSLALANNSTLTIGTIDEIQKLHIRTVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSSVSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYALSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEKEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYLKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDNFLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLVMQNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKSVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQYDDGSGMKREATADDLIKVVEELTRIHWSHPQFEK"}, "smiles": ["Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O"], "ccd_codes": ["Y70"]}, "8dkq__1__1.A__1.C_1.D": {"sequences": {"1.A": "SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGSSGSMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADPVEVVR", "1.B": "SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGSSGSMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADPVEVVR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)Cc1ccco1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)Cc1ccco1"], "ccd_codes": ["FAD", "SJU", "FAD", "SJU"]}, "7qyn__1__1.B__1.O": {"sequences": {"1.B": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT", "1.A": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT"}, "smiles": ["Cc1ccc(C(=O)NCCCCC[n+]2ccccc2/C=N/O)cc1[N+](=O)[O-]"], "ccd_codes": ["I1X"]}, "7b8a__1__1.A__1.F": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(NCCc1ccncc1)NC1CCCCC1"], "ccd_codes": ["AWP"]}, "8p1e__1__1.D_1.E__1.P": {"sequences": {"1.D": "MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH", "1.E": "MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH", "1.A": "MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH", "1.B": "MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH", "1.C": "MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH"}, "smiles": ["FC(F)(F)c1ccnc(N2CCNCC2)c1"], "ccd_codes": ["WD2"]}, "8hms__1__1.A__1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSKPHSEAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQAHLYRGIFPVLSKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP", "1.B": "MGSSHHHHHHSSGLVPRGSHMSKPHSEAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQAHLYRGIFPVLSKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP", "1.C": "MGSSHHHHHHSSGLVPRGSHMSKPHSEAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQAHLYRGIFPVLSKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP", "1.D": "MGSSHHHHHHSSGLVPRGSHMSKPHSEAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRSAHQVARYRPRAPIIAVTRNPQTARQAHLYRGIFPVLSKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPGSGFTNTMRVVPVP"}, "smiles": ["O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=C([O-])C(=O)[O-]", "[Mg+2]", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["OXL", "MG", "OXL", "MG", "OXL", "MG", "OXL", "MG", "BFP"]}, "8euk__1__1.A__1.B_1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMDARATIPEHIARTVILPQGYADDEVIYPAFKWLRDEQPLAMAHIEGYDPMWIATKHADVMQIGKQPGLFSNAEGSEILYDQNNEAFMRSISGGCPHVIDSLTSMDPPTHTAYRGLTLNWFQPASIRKLEENIRRIAQASVQRLLDFDGECDFMTDCALYYPLHVVMTALGVPEDDEPLMLKLTQDFFGVHEPDEQAVAAPRQSADEAARRFHETIATFYDYFNGFTVDRRSCPKDDVMSLLANSKLDGNYIDDKYINAYYVAIATAGHDTTSSSSGGAIIGLSRNPEQLALAKSDPALIPRLVDEAVRWTAPVKSFMRTALADTEVRGQNIKRGDRIMLSYPSANRDEEVFSNPDEFDITRFPNRHLGFGWGAHMCLGQHLAKLEMKIFFEELLPKLKSVELSGPPRLVATNFVGGPKNVPIRFTKA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCCO"], "ccd_codes": ["HEM", "EDO"]}, "7uxs__1__1.A_1.B__1.C_1.F": {"sequences": {"1.A": "SNATVFLSGSAVEYNHWETEHAEQFIHQLSKELIRKDFNIVSGFGLGVGSFVINGVLEELYMNQGTIDDDRLILRPFPQGKKGEEQWDKYRRDMITRTGVSIFLYGNKIDKGQVVKAKGVQSEFNISFEQNNYVVPVGATGYIAKDLWNKVNEEFETYYPGADARMKKLFGELNNEALSIEELINTIIEFVEILSN", "1.B": "SNATVFLSGSAVEYNHWETEHAEQFIHQLSKELIRKDFNIVSGFGLGVGSFVINGVLEELYMNQGTIDDDRLILRPFPQGKKGEEQWDKYRRDMITRTGVSIFLYGNKIDKGQVVKAKGVQSEFNISFEQNNYVVPVGATGYIAKDLWNKVNEEFETYYPGADARMKKLFGELNNEALSIEELINTIIEFVEILSN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O"], "ccd_codes": ["OJC", "OJC"]}, "7a9h__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MKHHHHHHPMSDYDIPTTENLYFQGAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD", "1.B": "MKHHHHHHPMSDYDIPTTENLYFQGAMGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLAGGGGGGGPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD"}, "smiles": ["[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1"], "ccd_codes": ["MG", "TPP"]}, "7gj0__1__1.A_1.B__1.M_1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C)CC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QJL", "DMS"]}, "7uk7__1__1.A__1.B_1.C_1.D_1.F": {"sequences": {"1.A": "MHHHHHHMLRHNVPVRRDLDQIAADNGFDFHIIDNEIYWDESRAYRFTLRQIEEQIEKPTAELHQMCLEVVDRAVKDEEILTQLAIPPLYWDVIAESWRARDPSLYGRMDFAWCGNAPVKLLEYNADTPTSLYESAYFQWLWLEDARRSGIIPRDADQYNAIQERLISRFSELYSREPFYFCCCQDTDEDRSTVLYLQDCAQQAGQESRFIYIEDLGLGVGGVLTDLDDNVIQRAFKLYPLEWMMRDDNGPLLRKRREQWVEPLWKSILSNKGLMPLLWRFFPGHPNLLASWFDGEKPQIAAGESYVRKPIYSREGGNVTIFDGKNNVVDHADGDYADEPMIYQAFQPLPRFGDSYTLIGSWIVDDEACGMGIREDNTLITKDTSRFVPHYIAG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "O=S(=O)([O-])[O-]"], "ccd_codes": ["ADP", "MG", "MG", "SO4"]}, "7fnt__1__1.B__1.C": {"sequences": {"1.B": "GAMAMNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSSSSSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL", "1.A": "GAMNSSNYAELFNNDIKLFVDDTNVYRVTVHKTFEGNVATKAINGCIFTLNPKTGHLFLKIIHTSVWAGQKRLSQLAKWKTAEEVSALVRSLPKEEQPKQIIVTRKAMLDPLEVHMLDFPNIAIRPTELRLPFSAAMSIDKLSDVVMKATEPQMVLFNIYDDWLDRISSYTAFSRLTLLLRALKTNEESAKMILLSDPTITIKSYHLWPSFTDEQWITIESQMRDLILTEYGRKYNVNISALTQTEIKDIILGQNIKA"}, "smiles": ["OCCNCc1cccc(Br)c1"], "ccd_codes": ["VYB"]}, "7ukr__1__1.A__1.C": {"sequences": {"1.A": "GEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT"}, "smiles": ["Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12"], "ccd_codes": ["NKF"]}, "8ex3__1__1.A__1.B_1.C": {"sequences": {"1.A": "MEPKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNKLHHHHHH"}, "smiles": ["[Zn+2]", "O=C(CNc1ccccc1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1"], "ccd_codes": ["ZN2", "X10"]}, "7v13__1__1.A__1.C": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1"], "ccd_codes": ["ORF"]}, "7ghm__1__1.A_1.B__1.N_1.P": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1C[C@H](Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1", "CS(C)=O"], "ccd_codes": ["Q99", "DMS"]}, "5shr__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(CN(C)c3nc(-c4ccccc4)nn3C)nc12"], "ccd_codes": ["JIP"]}, "8fgp__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1"], "ccd_codes": ["HEM", "BH4", "XW5"]}, "7xyj__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SNAMEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAV", "1.B": "SNAMEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAV"}, "smiles": ["O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", "OCCOCCOCCOCCOCCO"], "ccd_codes": ["UMP", "1PE"]}, "8emu__1__1.A__1.E": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["COCCNC(=O)c1ccc(S(N)(=O)=O)cc1"], "ccd_codes": ["WMO"]}, "7r2v__1__1.A__1.C_1.D": {"sequences": {"1.A": "AENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFAVAGCHATREAVGANLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "OCCOCCO"], "ccd_codes": ["SAH", "PEG"]}, "8hx6__1__1.B__1.F": {"sequences": {"1.B": "MNHKVHHHHHHIEGRHMRTLLIDNYDSFTHNLFQYIGEATGQPPVVVPNDADWSRLPVEDFDAIVVSPGPGSPDRERDFGISRRAITDSGLPVLGVCLGHQGIAQLFGGTVGLAPEPMHGRVSEVRHTGEDVFRGLPSPFTAVRYHSLAATDLPDELEPLAWSDDGVVMGLRHREKPLWGVQFHPESIGSDFGREIMANFRDLALAHHRARRHGADSPYELHVRRVDVLPDAEEVRRGCLPGEGTTFWLDSSSVLEGASRFSFLGDDRGPLAEYLTYRVADGVVSVRGSDGTTTRTRRPFFNYLEEQLERRRVPVAPELPFEFNLGYVGYLGYELKAETTGDPAHRSPHPDAAFLFADRAIALDHQEGCCYLLALDRRGHDDGARAWLRETAETLTGLAVRAPAEPTPAMVFGIPEAAAGFGPLARARHDKDAYLKRIDECLKEIRNGESYEICLTNMVTAPTEATALPLYSALRAISPVPYGALLEFPELSVLSASPERFLTIGADGGVESKPIKGTRPRGGTAEEDERLRADLAGREKDRAENLMIVDLVRNDLNSVCAIGSVHVPRLFEVETYAPVHQLVSTIRGRLRPGTSTAACVRAAFPGGSMTGAPKKRTMEIIDRLEEGPRGVYSGALGWFALSGAADLSIVIRTIVLADGQAEFGVGGAIVSLSDQEEEFTETVVKARAMVTALDGSAVAGAR", "1.A": "MNHKVHHHHHHIEGRHMRTLLIDNYDSFTHNLFQYIGEATGQPPVVVPNDADWSRLPVEDFDAIVVSPGPGSPDRERDFGISRRAITDSGLPVLGVCLGHQGIAQLFGGTVGLAPEPMHGRVSEVRHTGEDVFRGLPSPFTAVRYHSLAATDLPDELEPLAWSDDGVVMGLRHREKPLWGVQFHPESIGSDFGREIMANFRDLALAHHRARRHGADSPYELHVRRVDVLPDAEEVRRGCLPGEGTTFWLDSSSVLEGASRFSFLGDDRGPLAEYLTYRVADGVVSVRGSDGTTTRTRRPFFNYLEEQLERRRVPVAPELPFEFNLGYVGYLGYELKAETTGDPAHRSPHPDAAFLFADRAIALDHQEGCCYLLALDRRGHDDGARAWLRETAETLTGLAVRAPAEPTPAMVFGIPEAAAGFGPLARARHDKDAYLKRIDECLKEIRNGESYEICLTNMVTAPTEATALPLYSALRAISPVPYGALLEFPELSVLSASPERFLTIGADGGVESKPIKGTRPRGGTAEEDERLRADLAGREKDRAENLMIVDLVRNDLNSVCAIGSVHVPRLFEVETYAPVHQLVSTIRGRLRPGTSTAACVRAAFPGGSMTGAPKKRTMEIIDRLEEGPRGVYSGALGWFALSGAADLSIVIRTIVLADGQAEFGVGGAIVSLSDQEEEFTETVVKARAMVTALDGSAVAGAR"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR", "LTR"]}, "7y03__1__1.A__1.B_1.C": {"sequences": {"1.A": "MHHHHHHIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["Nc1nc2nc(C(=O)N[C@H](C(=O)O)c3ccccc3)cnc2c(=O)[nH]1", "Nc1nc2nc(C(=O)N[C@H](C(=O)O)c3ccccc3)cnc2c(=O)[nH]1"], "ccd_codes": ["IF4", "IF4"]}, "7onf__1__1.A_2.A__1.C": {"sequences": {"1.A": "QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA", "2.A": "QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA"}, "smiles": ["O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["IMP"]}, "7w4y__1__1.A__1.E": {"sequences": {"1.A": "SIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDA"}, "smiles": ["CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C"], "ccd_codes": ["8GO"]}, "7dua__1__1.B__1.D": {"sequences": {"1.B": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR", "1.A": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR"}, "smiles": ["Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1"], "ccd_codes": ["HJ0"]}, "8d8p__1__1.A__1.C_1.D": {"sequences": {"1.A": "MNIAPVKNLLNDQLPNFIKQGYLFMSHQRRKAGVPADSNCPVTFPVLGGRATLIRGEEAVDFFYDESKISRNGAMPTAIQGPLFGDGAVHTLDGQAHKVRKSAMAAMAYDDERVEAFRGFVEEEMKALIERWKTNPGNIYDDVAVAYGRAAFRWAGVPASDRELNKRATQMSHLLDTFGEVKQNVLSWMDRRKLDAWAEDLIKKVRSGELTVDPDSVVRHMADLRDEKGELVTAKLAGIELQNLTRPTVAVSRFAAFAAVAMVENPEWAAKVKNAVEDADGRLVNIPEAVAFAQETRRKYPFVPMLPAMVKEDTELSGCPIQKGQRVFLDVLGTNNSPQLWNNPGEFNPQRFLDTPDYESIKGFIPQGGGDVLTGHRCPGEKIAVAALSSTVAALSADNVTISQETEDTTFSMTQLLTRPRTGVRVTVS", "1.B": "MNIAPVKNLLNDQLPNFIKQGYLFMSHQRRKAGVPADSNCPVTFPVLGGRATLIRGEEAVDFFYDESKISRNGAMPTAIQGPLFGDGAVHTLDGQAHKVRKSAMAAMAYDDERVEAFRGFVEEEMKALIERWKTNPGNIYDDVAVAYGRAAFRWAGVPASDRELNKRATQMSHLLDTFGEVKQNVLSWMDRRKLDAWAEDLIKKVRSGELTVDPDSVVRHMADLRDEKGELVTAKLAGIELQNLTRPTVAVSRFAAFAAVAMVENPEWAAKVKNAVEDADGRLVNIPEAVAFAQETRRKYPFVPMLPAMVKEDTELSGCPIQKGQRVFLDVLGTNNSPQLWNNPGEFNPQRFLDTPDYESIKGFIPQGGGDVLTGHRCPGEKIAVAALSSTVAALSADNVTISQETEDTTFSMTQLLTRPRTGVRVTVS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCCCCCCCCCCCCCCC(=O)O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["HEM", "FAT", "HEM"]}, "7xxn__1__2.A__2.B_2.C": {"sequences": {"2.A": "MDASIEKRPRTRLSPQKRKLQLMEIALEVFAKRGIGRGGHADIAEIAQVSVATVFNYFPTREDLVDDVLNFVVRQFSNFLTDHIDLDLDVKTNLQTICKEMVKLAMTDCHWLKVWFEWSASTRDEVWPLFVSTNRTNQLLVRNMFMKAMERGELCEKHDVDNMASLFHGICYSIFLQVNRLGEQEAVYKLADSYLNMLCIYKN", "1.A": "MDASIEKRPRTRLSPQKRKLQLMEIALEVFAKRGIGRGGHADIAEIAQVSVATVFNYFPTREDLVDDVLNFVVRQFSNFLTDHIDLDLDVKTNLQTICKEMVKLAMTDCHWLKVWFEWSASTRDEVWPLFVSTNRTNQLLVRNMFMKAMERGELCEKHDVDNMASLFHGICYSIFLQVNRLGEQEAVYKLADSYLNMLCIYKN"}, "smiles": ["O=S(=O)(c1ccc(Br)s1)n1cccn1", "OCC(O)CO", "O=S(=O)(c1ccc(Br)s1)n1cccn1", "OCC(O)CO"], "ccd_codes": ["7Y3", "CRY", "7Y3", "CRY"]}, "8tnd__1__1.B__1.F": {"sequences": {"1.B": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.A": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.C": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK"}, "smiles": ["C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1", "C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1", "C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1"], "ccd_codes": ["78P", "78P", "78P"]}, "7gm8__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)C1"], "ccd_codes": ["RI6"]}, "5sfy__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(/C=C/c3nc(-c4cn[nH]c4)nn3C)nc12"], "ccd_codes": ["IQV"]}, "5sfx__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CC(=O)Nc1nc2cc(NC(=O)c3c(C(=O)N4CCC4)cnn3C)ccc2s1"], "ccd_codes": ["IQJ"]}, "7vem__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MATNTVYRINDRTSHHNLVRLNEPLPSVHGHEVLVEIRGVTLNARDIQICGGFYPAAAVKDNLVPCSDGAGVIAAVGDAVNDLEIGDRVIINISFDNLYGPLKSQKYMLGGGVDGTLRQYAAVPAHAIIKVPVDCKLDYVQLASLVCTGATVWNALYGYVPMKPGQTVLFQGTGGVSITGVQLAKAAGAVTIVTSSSDEKLEFVKDKFGVDHVINYKTTPNWAEEVRRFTNGEGADYVIEIGGAGTIEQSIQATASGGMIAVIGYLADIKQENMPNVPLLALIQGCALRGVQAGSKQLTTEMVNFVSRKNVQPYIHKTFGFTENEVMAAFDLQNSGKQIGKVGIAVKDQ", "1.B": "MATNTVYRINDRTSHHNLVRLNEPLPSVHGHEVLVEIRGVTLNARDIQICGGFYPAAAVKDNLVPCSDGAGVIAAVGDAVNDLEIGDRVIINISFDNLYGPLKSQKYMLGGGVDGTLRQYAAVPAHAIIKVPVDCKLDYVQLASLVCTGATVWNALYGYVPMKPGQTVLFQGTGGVSITGVQLAKAAGAVTIVTSSSDEKLEFVKDKFGVDHVINYKTTPNWAEEVRRFTNGEGADYVIEIGGAGTIEQSIQATASGGMIAVIGYLADIKQENMPNVPLLALIQGCALRGVQAGSKQLTTEMVNFVSRKNVQPYIHKTFGFTENEVMAAFDLQNSGKQIGKVGIAVKDQ"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCCO"], "ccd_codes": ["NAP", "EDO"]}, "7gim__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(Cl)cc(Cl)cc21"], "ccd_codes": ["DMS", "QHI"]}, "8hx4__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1cc(C)nc(-n2c(=O)c3c(C)c([C@H](O)C4[C@H](O)CCC[C@H]4O)ccc3n(C)c2=O)n1", "C[C@H](O)CC(C)(C)O", "[Co+2]", "Cc1cc(C)nc(-n2c(=O)c3c(C)c([C@H](O)C4[C@H](O)CCC[C@H]4O)ccc3n(C)c2=O)n1", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["CO", "NQX", "MPD", "CO", "NQX", "MPD"]}, "8erj__1__1.A_2.C__1.I": {"sequences": {"1.A": "MGSSHHHHHHENLYFQSNAEQVFQNFETLQLHAGYTPDPHTRSTAVPIYATSSYTFNDSAHGARLFGLKELGNIYSRLMNPTVDVFEKRIAALEGGIAAAATSSGQAAQFLTIATLAKAGDNIVASSHLYGGTYNQLNVLLPRFGIKTKFVRSGKLEDYAAAIDDQTRAIYVESMSNPDYVVPDFEGIAKIAHEHGIPLVVDNTLGAGGYYIRPIEHGADIVVHSATKWIGGHGTTIGGVIVDSGRFNWNKHSDRFPEMVEPSPSYHGLKYWEAFGPATFITRIRVEMLRDIGACLSPFSAQQLLLGIETLGLRAERHAQNTEKLSKYFESSPNVSWVLWPGSESHPTYSQAKKYLTRGFGAMLSIGVKGDASAGSKVVDGLKLVSNLANVGDAKSLAIHPWSTTHEQLSEDERLASGVTEDMIRISVGIEHVDDIIADFEQSFQKAYGS", "2.C": "MGSSHHHHHHENLYFQSNAEQVFQNFETLQLHAGYTPDPHTRSTAVPIYATSSYTFNDSAHGARLFGLKELGNIYSRLMNPTVDVFEKRIAALEGGIAAAATSSGQAAQFLTIATLAKAGDNIVASSHLYGGTYNQLNVLLPRFGIKTKFVRSGKLEDYAAAIDDQTRAIYVESMSNPDYVVPDFEGIAKIAHEHGIPLVVDNTLGAGGYYIRPIEHGADIVVHSATKWIGGHGTTIGGVIVDSGRFNWNKHSDRFPEMVEPSPSYHGLKYWEAFGPATFITRIRVEMLRDIGACLSPFSAQQLLLGIETLGLRAERHAQNTEKLSKYFESSPNVSWVLWPGSESHPTYSQAKKYLTRGFGAMLSIGVKGDASAGSKVVDGLKLVSNLANVGDAKSLAIHPWSTTHEQLSEDERLASGVTEDMIRISVGIEHVDDIIADFEQSFQKAYGS"}, "smiles": ["C/C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["4LM"]}, "8a66__1__1.A__1.C": {"sequences": {"1.A": "GEDSLTKQPEEVFDVLEKLGEGSYGSVFKAIHKESGQVVAIKQVPVESDLQEIIKEISIMQQCDSPYVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTLIEDEIATILKSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLTDTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITSIEMAEGKPPYADIHPMRAIFMIPTNPPPTFRKPELWSDDFTDFVKKCLVKNPEQRATATQLLQHPFIKNAKPVSILRDLITEAMEIKAKRHEEQQRELEEE"}, "smiles": ["CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21"], "ccd_codes": ["5BS"]}, "7w1i__1__1.A__1.B": {"sequences": {"1.A": "MEIVIRTGSGDVRGSKENGIAVFRGIPYAEPPVGAHRFTAPRPPRPWDGVRDATEFSATAPRPPYPEAIGALLIERFIPGDDYLTLNVWTPDPNAVGLPVMVWIHGGAFTNGSGSEPVYDGAAFARDGVVFVSFNYRLGIIGFADLPDAPSNRGLLDQIAALEWVRDNIARFGGDPGNVTVFGESAGAMSVCTLMATPRARGLFRRAILQSGAGNMAVAAEDATTIAAVIAHRLGVEPTAAALAHVPVAQLLDVQQQVAQEIQGAPDPAVWGERIAGGSVLLPFAPVIDGELLSQRPAEAIAGGAGHDVDLLFGTTTDLYRLFLAPTGLLPFITSDYVTAHLAKSGLDADAAKAYTAEGRGEEPGDILASIITDQVFRIPALRIAESRVDAPARTFGYEFAWRTPQLDGILGACHAVELPFVFRTLDRAASLVGTNPPEELAETVHNAWVRFATSGDPGWPAWNPETRSVMRFDHPVSEMVTDPYPATRALWDGVPL"}, "smiles": ["O=C(OCCO)c1ccc(C(=O)OCCO)cc1"], "ccd_codes": ["C8X"]}, "6zg4__1__1.A__1.B": {"sequences": {"1.A": "METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYTFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHHHHHHHHHH"}, "smiles": ["CCOC(=O)N1CCC[C@H](N2CCC(C(=O)NC3(C)CCC3)CC2)CC1"], "ccd_codes": ["QK8"]}, "8gtv__1__1.A_2.B__2.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN1CCOCC1"], "ccd_codes": ["KAE"]}, "7bc9__1__1.A__1.J": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["COCC(=O)Nc1nc(-c2ccccc2)cs1"], "ccd_codes": ["UR4"]}, "8vkf__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCC(=O)c1ccc(C(=O)O)cc1"], "ccd_codes": ["HEM", "LVK"]}, "8pp8__1__1.A__1.D": {"sequences": {"1.A": "GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER"}, "smiles": ["O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["3IA"]}, "7fja__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTYKIMAINAGSSSLKFQLLNMPQGALLCQGLIERIGLPEARFTLKTSAQKWQETLPIADHHEAVTLLLEALTGRGILSSLQEIDGVGHRVAHGGERFKDAALVCDDTLREIERLAELAPLHNPVNALGIRLFRQLLPAVPAVAVFDTAFHQTLAPEAWLYPLPWRYYAELGIRRYGFHGTSHHYVSSALAEKLGVPLSALRVVSCHLGNGCSVCAIKGGQSVNTSMGFTPQSGVMMGTRSGDIDPSILPWLVEKEGKSAQQLSQLLNNESGLLGVSGVSSDYRDVEQAADAGNERAALALSLFAERIRATIGSYIMQMGGLDALIFTGGIGENSARARAAICRNLHFLGLALDDEKNQRSATFIQADNALVKVAVINTNEELMIARDVMRLALPQARELAVSA", "1.B": "MTYKIMAINAGSSSLKFQLLNMPQGALLCQGLIERIGLPEARFTLKTSAQKWQETLPIADHHEAVTLLLEALTGRGILSSLQEIDGVGHRVAHGGERFKDAALVCDDTLREIERLAELAPLHNPVNALGIRLFRQLLPAVPAVAVFDTAFHQTLAPEAWLYPLPWRYYAELGIRRYGFHGTSHHYVSSALAEKLGVPLSALRVVSCHLGNGCSVCAIKGGQSVNTSMGFTPQSGVMMGTRSGDIDPSILPWLVEKEGKSAQQLSQLLNNESGLLGVSGVSSDYRDVEQAADAGNERAALALSLFAERIRATIGSYIMQMGGLDALIFTGGIGENSARARAAICRNLHFLGLALDDEKNQRSATFIQADNALVKVAVINTNEELMIARDVMRLALPQARELAVSA"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "OCCO", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP", "EDO", "ANP"]}, "7zxw__1__1.A__1.C_1.D_1.G": {"sequences": {"1.A": "ETGSVSKTEHAEINIFSVASGHLYERMLNIMMASVMHHTNHTVKFWFIEQFLSPSFKDFIPHMAAEYGFKYEMVTYKWPHWLRQQKEKQREIWGYKILFLDVLFPLSLDKVIFVDADQIVRTDMYDLVEHPLDGAPYGFAPMCDSRVEMEGYRFWKTGYWANYLKGKPYHISALYVVDLQRFRELAAGDRLRQQYHALSADPNSLANLDQDLPNHMQFTIPIATLPQEWLWCETWCSDETLKDARTIDLCNNPMTKEPKLDRARRQVPEWTKYDEEIAELARRVREGTKHHHHHH"}, "smiles": ["[Ca+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "CS(C)=O"], "ccd_codes": ["CA", "UPG", "DMS"]}, "7z78__1__1.A__1.D": {"sequences": {"1.A": "SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE"}, "smiles": ["O=c1nc2n(C3CCCC3)c3cc(C4CCNCC4)ccc3n2c2cccc(Br)c12"], "ccd_codes": ["IF8"]}, "5sfh__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ncc(C)n2nc(CCc3nc(N(C)C4CC4)nn3C)nc12"], "ccd_codes": ["IKO"]}, "7gkt__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "C=CC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QZU"]}, "7xet__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH", "2.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(C/N=C(\\CC#N)C(=O)O)c1O"], "ccd_codes": ["9YC"]}, "8fve__1__1.A_2.A_2.B__2.E_2.I": {"sequences": {"1.A": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "2.A": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "2.B": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "1.B": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK"}, "smiles": ["Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "[Mg+2]", "Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "[Mg+2]"], "ccd_codes": ["CTP", "MG", "CTP", "MG"]}, "8g36__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVLNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(O)c1ccc(C(=O)O)cc1"], "ccd_codes": ["HEM", "UB7"]}, "8e24__1__1.A__1.I": {"sequences": {"1.A": "GASSSSESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSLTSSKTGFPIKGCDDTLVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPNRELGRQFSTSKDVLNKLKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRDFEIKMPTLADRGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKSHGHREGMLQSDQTGGMFCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV"}, "smiles": ["O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cccnn1)c1ccccc1"], "ccd_codes": ["UA6"]}, "8jjn__1__1.A__1.D_1.E": {"sequences": {"1.A": "MSNPSLVIVSPALPGANNGNWRTAQRWKALLSPVCSARVVQQWPDADASADTVMLALHARRSAESIAHWAHAHPGRGLGVVLTGTDLYQDIGSDPQAQRSLQLAQRLVVLQALGAEALPPECRAKARVVYQSTSARAELPKSARQLRAVMVGHLRQVKSPQTLFDAARLLCGREDIRIDHIGDAGDAGLGELARALASDCPGYRWLGALPHAQTRQRIQRAHVLVHTSALEGGAHVIMEAVRSGTPVLASRVPGNVGMLGNDYAGYFPHGDAAALAALLEACRAGQGSKDRAAGLLDSLRTQCALRAPLFDPRAEQAALFQLLNELQP"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=P([O-])([O-])[O-]"], "ccd_codes": ["UPG", "PO4"]}, "7u98__1__1.A__1.E": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3"], "ccd_codes": ["M1O"]}, "7t1d__1__1.A_1.B__1.G_1.I": {"sequences": {"1.A": "ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS", "1.B": "ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS"}, "smiles": ["OCCO", "Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1"], "ccd_codes": ["EDO", "E7K"]}, "5sel__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1nc(-c2ccccn2)cc1NC(=O)c1c(C(=O)N2CCC2)cnn1C"], "ccd_codes": ["IG1"]}, "8qve__1__1.A__1.B_1.D": {"sequences": {"1.A": "QEIDVLIVGSGPIGATFARVLAERSPQTSVLLIDAGPQLTPRPGLHVKNIPDPAERERAQVRSQGPTQYVYGTPTPAQRAEAGEEAHEGAPTRPGLLARPGTFLLGSPEMPAAALSTNVGGMGAHWTCACPPPGNTERIGFIPEEEWQAAFDEANRLLGVTQQAYPETDAARAIRQALMGAFGERLSPERPVQPMPLAARTEGGERRWAGVDVVLGPLAEEGHGTGFTLHSETLCHRLTVDGDRVTGAVLEHLPTGERYEVRARVVVVAADSLRTPQLLWASGIRPPALGHYLNDQPQVLGAVQLNPALLPENAGRAAGGVSWVPFHSPSHPYHGQVMELEASPIPIPVTGTPVVGLGWFCAKEVRYEDHIAFSESETDYLGLPRMTVHHTLTPADEAVIEQAKAEVELAIRALGRPLPFLLPSGSSLHYQGTVRMGEQDDGQSVCDSHSRVWGYRNLFVGGNGVIPTSTACNPTITSVALAVRACDGIAALLAG"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC(=O)[O-]"], "ccd_codes": ["FAD", "ACT"]}, "7xef__1__1.A__1.E": {"sequences": {"1.A": "MHHHHHHTSKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMFQAMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLRALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG", "1.B": "MHHHHHHTSKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMFQAMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLRALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG"}, "smiles": ["OC[C@@]1(c2ccccc2)CCN(Cc2ccccc2)C1", "OC[C@@]1(c2ccccc2)CCN(Cc2ccccc2)C1"], "ccd_codes": ["D0I", "D0I"]}, "8sx4__1__1.A__1.C": {"sequences": {"1.A": "MVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV"}, "smiles": ["Nc1nc2c(c(=O)[nH]1)n(Cc1cc3cc(Cl)ccc3[nH]1)c[n+]2C/C=C\\CP(=O)(O)O"], "ccd_codes": ["WXL"]}, "8v4j__1__1.A_3.A_4.A__3.C_4.B": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "3.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "4.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ", "2.A": "MHHHHHHSSGVDLGTENLYFQSMENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ"}, "smiles": ["O=CN(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "[Zn+2]", "[Zn+2]", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "[Zn+2]", "[Zn+2]", "O=CN(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O"], "ccd_codes": ["J7D", "ZN2", "ZN2", "J7D", "J7D", "ZN2", "ZN2", "J7D"]}, "7p3v__1__1.B__1.D": {"sequences": {"1.B": "FDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAREA", "1.A": "FDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAREA"}, "smiles": ["Nc1nccc(-c2sc([C@@H]3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1", "Nc1nccc(-c2sc([C@@H]3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"], "ccd_codes": ["5I4", "5I4"]}, "7gli__1__1.A_1.B__1.L": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["R9I"]}, "8fs1__1__1.A__1.K": {"sequences": {"1.A": "MDDISQDNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVVNDLDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNINKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIRKWYELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKEEYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFRDNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI"}, "smiles": ["[H]/N=C(/NCCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC1CCCCC1"], "ccd_codes": ["YB0"]}, "7ugl__1__1.A__1.C": {"sequences": {"1.A": "KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG"}, "smiles": ["Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12"], "ccd_codes": ["N6I"]}, "7tnd__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(O)c1ccc(Oc2ccccc2)cc1"], "ccd_codes": ["HEM", "JO4"]}, "7s3y__1__1.A_1.B__1.C_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1", "CC(=O)[O-]", "OCC(O)CO"], "ccd_codes": ["HEM", "BH4", "V5G", "ACT", "CRY"]}, "7wqq__1__1.A__1.C": {"sequences": {"1.A": "MKSSHHHHHHENLYFQSNAESYTLTPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHHAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLENSEGLD"}, "smiles": ["CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(N)=O", "CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1"], "ccd_codes": ["HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN", "5Z6"]}, "7vb6__1__1.A_1.B__1.E_1.G_1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMASLPVSFAKPDKNGVITCKAIMLKEAKLPGMSYADTVQIIDIQVDPPQNVELRVKMLCASVCRTDILTIEGFMAPTQFPKINGHEGVGIIESMGPDTKNFKVGDVIVAPTLGECQTCSSCRSGRTNFCQNYGANESALEPDGTSRFSYIDSDGKKKLLYYKLGCSTWTQYMVVDSNYATKLNEIAPELPPPHGSILSCAFATGYGAVWLDAAVQEGDSVAIFGVGSVGISAVIAAKELKAKQIIVVDRNEYKLKMAMELGATHCINSEKLPEGVTPSQAVRKLTPKEVGVDASIESSGYDVFMNEAMKAAIHGKAKTVITGEGIYENDRIFFDFKDFLFGGNVVGNVTGRVRIHSDFPGLLRKAQEPVIRAGMDKILGYDAATMKCKYEVDIREGTPALLKALEEVENVDCVKLVIKLNDY", "1.B": "MGSSHHHHHHSSGLVPRGSHMMASLPVSFAKPDKNGVITCKAIMLKEAKLPGMSYADTVQIIDIQVDPPQNVELRVKMLCASVCRTDILTIEGFMAPTQFPKINGHEGVGIIESMGPDTKNFKVGDVIVAPTLGECQTCSSCRSGRTNFCQNYGANESALEPDGTSRFSYIDSDGKKKLLYYKLGCSTWTQYMVVDSNYATKLNEIAPELPPPHGSILSCAFATGYGAVWLDAAVQEGDSVAIFGVGSVGISAVIAAKELKAKQIIVVDRNEYKLKMAMELGATHCINSEKLPEGVTPSQAVRKLTPKEVGVDASIESSGYDVFMNEAMKAAIHGKAKTVITGEGIYENDRIFFDFKDFLFGGNVVGNVTGRVRIHSDFPGLLRKAQEPVIRAGMDKILGYDAATMKCKYEVDIREGTPALLKALEEVENVDCVKLVIKLNDY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Zn+2]", "CC[C@@](C)(O)C#N"], "ccd_codes": ["NAD", "ZN2", "5Z9"]}, "7tsc__1__1.A_2.A__1.B_1.C_1.D": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN2CCN(C)CC2)c1"], "ccd_codes": ["HEM", "BH4", "KMR"]}, "8h59__1__1.A__1.B": {"sequences": {"1.A": "QGRKIFKVFNQDFIVDERYTVTKELGQGAYGIVCAAVNNQTSEGVAIKKVTNVFSKKILAKRALREIKLLQHFRGHRNITCLYDMDIPRPDNFNETYLYEELMECDLAAIIRSGQPLTDAHFQSFIYQILCGLKYIHSANVLHRDLKPGNLLVNADCELKICDFGLARGFSVDPEENAGYMTEYVATRWYRAPEIMLSFQSYTKAIDVWSVGCILAELLGGRPFFKGRDYVDQLNQILHILGTPNEETLSRIGSPRAQEYVRNLPFMAKKPFPTLFPNANPDALDLLDRMLAFDPSSRISVEQALEHPYLHIWHDASDEPDCPTTFNFDFEVVEDVGEMRKMILDEVYRFRQLVRTAPGAGGHGAPHAPQVPIPAGAGQGQWKAEDPRPQEYVGQMNDLEAELAGGLD"}, "smiles": ["CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2cncc(-c3cc(OC(F)(F)F)ccc3OC)c2n1"], "ccd_codes": ["KR9"]}, "7jxb__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["COc1cccc(-c2ccc(C(=O)O)cc2)c1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["VLG", "HEM"]}, "7giy__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "OI4"]}, "8jds__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mn+2]", "CC(=O)C(=O)O"], "ccd_codes": ["FAD", "MN", "PYR"]}, "7f8u__1__1.A__1.B": {"sequences": {"1.A": "DYKDDDDGAPDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSNLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTWNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGINIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGEFLEVLFQGPHHHHHHHHHH"}, "smiles": ["O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21"], "ccd_codes": ["1OE"]}, "7rq0__1__1.A_1.B__1.L": {"sequences": {"1.A": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE", "1.B": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE"}, "smiles": ["Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(Cc5cccc(C#Cc6oc7ccc(C)cc7c6CC(=O)O)c5)CC4)c3)c(CC(=O)O)c2c1"], "ccd_codes": ["6I2"]}, "8ekt__1__1.A__1.G_1.H": {"sequences": {"1.A": "MAKKTSSKGKLPPVVSSLIPFVGSGLSFAGGPLQYTTDAYKKYGDIFTMKVFGQRLTFLVGPDAHVPFFSQGDAELSQDEPYQFSVPIFGPNVVYGADLAHRNQQLKFIAASLSTKALQSYVPLIVKEAEDFFAKWDKSGTVDIRDALAELIILTASRCLMGKEIRENLFTEVAKLYQTLDEGLLPISVFFPYLPIPAHKRRDEARLAMVRMFKKIIDERRANPEVKHNDCLQVFMDARYRGEEQALNDEEITGLMIALLFAGQHTSSVTGSWTGLLLFEANNKKKFLPGVLEEQEEIRKEFGDELTMEALNKMDKLHRCVKEALRMYPPLLFVMRKVIKPFSYKDYYVPEGDTVFVSPALSMRVEEVFPNADQYNPERFVEEDKQAQKYRFVGFGAGRHGCMGENFAYLQIKTIWSVLLRNFDIELVGELPKPDYTAMVVGPAHPCLLRYTRKHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1"], "ccd_codes": ["HEM", "VT1"]}, "5sen__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cn(-c2ccc3ccccc3n2)cn1"], "ccd_codes": ["IG9"]}, "7ttp__1__1.A__1.B_1.C": {"sequences": {"1.A": "MVAPEHRVLHLRDRLDLAAELKLLCERGPLVRIPLEDGSAVHWFALGYDVVREVLGSEKFDKRVIGTHFNHQEMALPGNLLQLDPPEHTRLRRMVAPAYSVRRMQALEPRVQAIVDDHLDTMASTGPPVEFLREVAGPMAARVACEFLGIPLDDRGELIRLTAHRGGKRRRVLNGHAYLAYMRELAARLRRDPGDGMLGMVARDHGADISDEELAGLCAVVMNSSVEQTESCLAAGTLLLLEHPEQFALLRERPELGEQAVEEIVRYLSVFEGLDPRTATEDVEIGGQVIKKGEAVFCSLLAANRADPALDGFDITRKESRHVAFGHGIHHCLGAPLARMELRIAFTTLVSRFPSLRTAVPAEEIRFRPPSSNVFTLLELPLTW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCC(O)CO"], "ccd_codes": ["HEM", "CRY"]}, "8cq8__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS", "1.B": "MTMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS"}, "smiles": ["COC(=O)c1ccc(-c2nc(N)nc(N)c2C#CC2CC2)cc1", "O=S(=O)([O-])CC[NH+]1CCOCC1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["VFF", "MES", "NDP"]}, "8evx__1__1.A__1.C_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "SMGQDKLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAEEERRLLASKVKEVPPDSDSLAIIRSGKQSLLSAGELAGVDVFFLALHGGTGEDGTLQALLDAGGFAYTGSGHLASAMAMDKDVAKRLFLAAGVETASWLMAPASEEEVREQLGFPLVVKPNSQGSTVGLSIVHSQAELQPAIELAGRYGDEVMLERFVAGREVTVGVLDDQALPVGEILLGGQEVFDYEHKYQAGAVREVFPADLPPAIAAEAQRLALKVHRALKLSGYSRTDFRLDEQGRLWCLEVNTLPGMTATSLLPQAAAAAGIGFAELCERICRLGIERCKGARKARS", "1.B": "SMGQDKLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAEEERRLLASKVKEVPPDSDSLAIIRSGKQSLLSAGELAGVDVFFLALHGGTGEDGTLQALLDAGGFAYTGSGHLASAMAMDKDVAKRLFLAAGVETASWLMAPASEEEVREQLGFPLVVKPNSQGSTVGLSIVHSQAELQPAIELAGRYGDEVMLERFVAGREVTVGVLDDQALPVGEILLGGQEVFDYEHKYQAGAVREVFPADLPPAIAAEAQRLALKVHRALKLSGYSRTDFRLDEQGRLWCLEVNTLPGMTATSLLPQAAAAAGIGFAELCERICRLGIERCKGARKARS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H]1CON=C1OP(=O)(O)O", "[Mg+2]", "[Mg+2]", "[K+]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "N[C@@H]1CON=C1OP(=O)(O)O", "[Mg+2]", "[Mg+2]", "[K+]"], "ccd_codes": ["ADP", "DS0", "MG", "MG", "K", "ADP", "DS0", "MG", "MG", "K"]}, "8jmp__1__1.A__1.D": {"sequences": {"1.A": "GMSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ"}, "smiles": ["O=C(O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)O)cc2)cc1"], "ccd_codes": ["EMX"]}, "5sgx__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cnc(C)n2nc(CCc3nc(N4CCC[C@@H]4C(F)(F)F)nn3C)nc12"], "ccd_codes": ["IZH"]}, "7z1g__1__1.A__1.B_1.D": {"sequences": {"1.A": "MKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARENLYFQ"}, "smiles": ["O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12", "O=C([O-])CC(=O)[O-]"], "ccd_codes": ["3NG", "MLI"]}, "7ana__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASQTQPASPNVIYILMDDLGYGDIGCFGQDKIETPHIDRLCSEGIKLTQHYSGSPVSAPARCVLMTGMHSGHAQIRFNNELAERGAVNNYDSVYVHKELEGQFPLQANTMTIGRMMQQAGYTTGCFGKWGLGYPGSEGTPNKQGFDRFYGYNCQRQSHTYYPPFLYNDEERVYLSNKVTDPHRSPLDKGADPNDPASYAKYTQKEYANDLIFDELMGFVDANKRKPFFLMWTTPLPHVSLQAPERWVQHYVKKFGDEKPYTGQAGYLPCRYPHATYAAMISYFDEQIGQLIEKLKAEHLYENTLIVFTSDNGPTFNGGSDSPWFNSGGLFNSAYGWGKCFLHEGGIRVPAIITWPGKIKPGTQSDHICAFQDVMPTLAELAGITCPPTDGISFLPTLLGKKGKQKEHTYLYWEYPDPRIGNKAIRMGKWKGIITDIRKGNTQMQLYNLETDIREEHDVAAQHPDIVKRFERLMKEARNGPDF"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O"], "ccd_codes": ["A2G"]}, "8bih__1__1.A_1.L__1.N": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "1.L": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["COc1cc(O)c2c(c1)C(=O)c1cccc(OC)c1C2=O"], "ccd_codes": ["QOT"]}, "7v04__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSGSAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGE"}, "smiles": ["[Mn+2]", "[Mn+2]", "NC(=O)c1[nH]c(Br)cc(=O)c1O"], "ccd_codes": ["MN", "MN", "PQO"]}, "7w9z__1__1.B__1.F_1.G": {"sequences": {"1.B": "GSAKDPMHNFTYWNPTKLIFGRGEVERLPEELKSYGKNVLLVYGGGSIKRSGLYDQVIEQLNKAGVTVHELAGVEPNPRVSTVNKGVALCKEHHIDFLLAVGGGSVIDCTKAIAAGAKYDGDAWDIVTKKHQPKDALPFGTVLTLAATGSEMNSGSVITNWETKEKYGWGSPLVFPKFSILDPVNTFTVPKNHTIYGMVDMMSHVFEQYFHHVSNTPYQDRMCESLLRTVIETAPKLINDLENYELRETILYTGTIALNGMLSMGARGDWATHNIEHAVSAVYDIPHAGGLAILFPNWMRHTLSENPARMKQLAVRVFGVEEAGKTDKEVALEGIDKLSAFWTSLGAPNRLADYDINDEQLDTIADKAMANGTFGQFKSLNKEDVLAILKASL", "1.A": "GSAKDPMHNFTYWNPTKLIFGRGEVERLPEELKSYGKNVLLVYGGGSIKRSGLYDQVIEQLNKAGVTVHELAGVEPNPRVSTVNKGVALCKEHHIDFLLAVGGGSVIDCTKAIAAGAKYDGDAWDIVTKKHQPKDALPFGTVLTLAATGSEMNSGSVITNWETKEKYGWGSPLVFPKFSILDPVNTFTVPKNHTIYGMVDMMSHVFEQYFHHVSNTPYQDRMCESLLRTVIETAPKLINDLENYELRETILYTGTIALNGMLSMGARGDWATHNIEHAVSAVYDIPHAGGLAILFPNWMRHTLSENPARMKQLAVRVFGVEEAGKTDKEVALEGIDKLSAFWTSLGAPNRLADYDINDEQLDTIADKAMANGTFGQFKSLNKEDVLAILKASL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=[N+]([O-])[O-]"], "ccd_codes": ["NAP", "NO3"]}, "7wgq__1__1.A__1.C": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.B": "LTERHKILHRLLQEG"}, "smiles": ["CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O"], "ccd_codes": ["P7F"]}, "5sh1__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1oc(-c2ccccc2)nc1CCOc1cccc2cccnc12"], "ccd_codes": ["IZW"]}, "7r0a__1__1.A__1.C": {"sequences": {"1.A": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT", "1.B": "EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT"}, "smiles": ["CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1"], "ccd_codes": ["I4H"]}, "7gf0__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12"], "ccd_codes": ["O0C"]}, "8q40__1__1.A_1.B__1.D_1.H_1.I": {"sequences": {"1.A": "SNMNEKVLVLIVGTNPLPNYVVGSHLKEKYDKFVLIYSEKNDKINQNSTYDYAKKLKEHLNLNDKCIFLPLSDVSNSEKIINDLREKFPSEDFVEVHLNYTGGTKTMVVHIYNFLKEKFKNNKIKFEGSYLDARDYKLVYDYSEEAISLKDTIKIDINTLLSIHLYEDIHFEFYDTYSYKQKFVDSFDKISQEIEKAIKDDKGEDFVKWLEDPFRKIFKGENKLLEKTAKFKKHIEKLLKDNDSSPIVKFNEKTPQFIWDILNAFPEGKKLNDGQKLWIPDDKITNDNLSSRVKDTVEFLNGKWFEWYVYSQIKSELLDRKLKEGEHFGISLKAQKKDSPYFELDIFLINGYQLIGISLTTSSTRELCKLKGFEVIHRVRQIGGDESKAILITGMDKSKTEDLQKDLAYETGSTQKRFVVFGIDDWADIGSKICEEVFK", "1.B": "SNMNEKVLVLIVGTNPLPNYVVGSHLKEKYDKFVLIYSEKNDKINQNSTYDYAKKLKEHLNLNDKCIFLPLSDVSNSEKIINDLREKFPSEDFVEVHLNYTGGTKTMVVHIYNFLKEKFKNNKIKFEGSYLDARDYKLVYDYSEEAISLKDTIKIDINTLLSIHLYEDIHFEFYDTYSYKQKFVDSFDKISQEIEKAIKDDKGEDFVKWLEDPFRKIFKGENKLLEKTAKFKKHIEKLLKDNDSSPIVKFNEKTPQFIWDILNAFPEGKKLNDGQKLWIPDDKITNDNLSSRVKDTVEFLNGKWFEWYVYSQIKSELLDRKLKEGEHFGISLKAQKKDSPYFELDIFLINGYQLIGISLTTSSTRELCKLKGFEVIHRVRQIGGDESKAILITGMDKSKTEDLQKDLAYETGSTQKRFVVFGIDDWADIGSKICEEVFK"}, "smiles": ["Nc1ccn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["TMP-DCM-D5M", "MN", "MN"]}, "7gk6__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1NCCc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QTL"]}, "7ghs__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1"], "ccd_codes": ["DMS", "OVX"]}, "7wmo__1__1.A__1.C": {"sequences": {"1.A": "EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED", "1.B": "ENALLRYLLDK"}, "smiles": ["CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(OC)c4)cc3C)cc12"], "ccd_codes": ["9IW"]}, "8og8__1__1.A__1.B": {"sequences": {"1.A": "GGGREPKQRRQAPINFTSRLNRRASFPKYGGVDGGCFDRHLIFSRFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVGRQRLAEDEDEE"}, "smiles": ["CC(C)(Cc1ccccc1)c1cc2ccccc2c2nccn12"], "ccd_codes": ["VM8"]}, "7gb8__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1"], "ccd_codes": ["KQL"]}, "7dh3__1__1.A__1.B": {"sequences": {"1.A": "VPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRR"}, "smiles": ["COc1ccc2nc3ccc(OC)cc3c(SC3CCNCC3)c2c1"], "ccd_codes": ["H7C"]}, "7zv3__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG", "1.B": "MGSSHHHHHHSSGLVPRGSHMASAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Clc1cccc(-c2cnn[nH]2)c1CCc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Clc1cccc(-c2cnn[nH]2)c1CCc1ccccc1"], "ccd_codes": ["HEM", "RCT", "HEM", "RCT"]}, "7bn6__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLKLLEPFDLNGLELANRMVMAPLTRNRAGPRFVPTKMNALYYAQRSGLGLIITEATQISQQGMGYPDTPGIYTDEQVDGWRMVTEAVHRREGCIFLQLWHVGRVSHSSFQPNGQLPVAPSAIAPEGEVMTYDGIKPFETPRALETEEVAHIVEDYRKAAINAKRAGFDGIEIHSANGYLLHEFLEDGTNKRTDRYGGSIENRARIVFEVLDAVCKVYPSRRVGIRLSPDTEFMSMSDSDRPALYSYLVQELSRRELAYLHLIEPRIKGNVDVEKESSLNVEFFRPLYKGVLITAGGYQKETGEERLQKQHADLVAYGRWVIANPDLPSRFEQNAPLNPYDRATFYGGNEKGYTDYPFLDPRDSQEALKEAEAAERKWRRL"}, "smiles": ["C[C@@H]1C=CC(=O)O1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["U5N", "FMN"]}, "8av1__1__1.B__1.J_1.M": {"sequences": {"1.B": "MKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARAHHHHHH", "1.A": "MKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARAHHHHHH"}, "smiles": ["OCCO", "c1cncc(-c2nc3ccc4ncc(N5CCSCC5)nc4c3o2)c1", "OCCO", "c1cncc(-c2nc3ccc4ncc(N5CCSCC5)nc4c3o2)c1"], "ccd_codes": ["EDO", "O9L", "EDO", "O9L"]}, "7u3m__1__1.A__1.B_1.C": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["CN1CCN(Cc2ccc(C(=O)NO)cc2)CC1", "[Zn+2]"], "ccd_codes": ["L8C", "ZN2"]}, "8dsh__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH", "1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["A12", "QCT"]}, "7owf__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "ALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIHTETASWMFGVPREAVDPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEAQAFIERYFQSFPKVRAWIEKTLEEGRRRGYVETLFGRRRYVPDLEARVKSVREAAERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVLEAPKERAEAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAKE"}, "smiles": ["[Mg+2]", "[Mg+2]", "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1-c1cc2ccccc2o1"], "ccd_codes": ["MG", "MG", "2IU"]}, "8dl4__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIYDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKELTYDLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYHVLVSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKGVSSPYLPFGGGRHRCIGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPDFTSMVTLPTGPAKIIWEKRNPEQKIGGRHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1"], "ccd_codes": ["HEM", "SKX"]}, "8sze__1__1.A__1.C": {"sequences": {"1.A": "SGGGMIISLIAALAADRVIGMENAMPWHLPADLAWFKRNTLNKPVIMGRKTFESIGRPLPGRLNIVISSQPGTDERVTWAASIEEALAFAGNAEEVMVMGGGRVYKQFLDRANRMYLTHIDAEVGGDTHFPDYEPDEWESVFSEFHDADEANSHSYCFEILERR"}, "smiles": ["COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC"], "ccd_codes": ["TOP"]}, "8cbs__1__1.B_1.C_1.D__1.L": {"sequences": {"1.B": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.C": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.D": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.A": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE"}, "smiles": ["Cc1ccc(C2CC2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O"], "ccd_codes": ["U5L"]}, "7ait__1__1.A__1.C": {"sequences": {"1.A": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF", "2.B": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF"}, "smiles": ["COc1cc(CNC(=O)CCCCCCNc2c3c(nc4cc(Cl)ccc24)C[C@H]2C=C(C)C[C@@H]3C2)ccc1O"], "ccd_codes": ["8UK"]}, "8qpn__1__1.A__1.B_1.I": {"sequences": {"1.A": "GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD"}, "smiles": ["[Zn+2]", "N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1"], "ccd_codes": ["ZN2", "WSL"]}, "7f10__1__1.B__1.C": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMPAPAEVQAATLEKFIQGWAGWTPDGFLANWSEDCTQKTLPFSSGVPLRTRADTEKLFPVLMSLMSNFTLDIHNVVHDAPQGKAVIYALTKADTPFGPYRNEHAIFLWFNEIGDRVQKIEEMFDAVVIQEFLPKLDKYVADNKMQLGAKFS", "1.A": "MGSSHHHHHHSSGLVPRGSHMPAPAEVQAATLEKFIQGWAGWTPDGFLANWSEDCTQKTLPFSSGVPLRTRADTEKLFPVLMSLMSNFTLDIHNVVHDAPQGKAVIYALTKADTPFGPYRNEHAIFLWFNEIGDRVQKIEEMFDAVVIQEFLPKLDKYVADNKMQLGAKFS"}, "smiles": ["COC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O"], "ccd_codes": ["0BJ"]}, "8jpz__1__1.B__1.N_1.P": {"sequences": {"1.B": "GIEASLLTDPKEVAGRTVDYIIAGGGLTGLVVAARLTENPDITVLVIESGSYESDRGPIIEDLNAYGKIFGSSVDHAYETVCLATNNRTALIRAGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDSVAAYSLQAERARAPNAKQIAAGHYFNASCHGINGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDLGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNATTPRAVGVEFGTHKGNFHNVTAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIKTVVDLPVGLNLQDQTTSTVRSRITSAGAGQGQAAWFATFNETFGDYTEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVKDNVAYSELFLDTAGEASFDVWDLLPFTRGYVHILDKDPYLRHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLRAWVEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKIADAVLADYASMQ", "1.A": "GIEASLLTDPKEVAGRTVDYIIAGGGLTGLVVAARLTENPDITVLVIESGSYESDRGPIIEDLNAYGKIFGSSVDHAYETVCLATNNRTALIRAGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDSVAAYSLQAERARAPNAKQIAAGHYFNASCHGINGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDLGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNATTPRAVGVEFGTHKGNFHNVTAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIKTVVDLPVGLNLQDQTTSTVRSRITSAGAGQGQAAWFATFNETFGDYTEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVKDNVAYSELFLDTAGEASFDVWDLLPFTRGYVHILDKDPYLRHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLRAWVEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKIADAVLADYASMQ"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["FAD", "OXY", "FAD", "OXY", "HSR", "HSR", "HSR", "HSR"]}, "7sia__1__1.A_1.B__1.C": {"sequences": {"1.A": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRGIGGYSAGERIVDIIATDIETKE", "1.B": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRGIGGYSAGERIVDIIATDIETKE"}, "smiles": ["Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(C#Cc6oc7ccc(C)cc7c6CC(=O)O)c5)CC4)c3)c(CC(=O)O)c2c1"], "ccd_codes": ["9I4"]}, "7fzl__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["C=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S"], "ccd_codes": ["WGQ"]}, "7tbu__1__1.A__1.D": {"sequences": {"1.A": "TDEVLVHPFTNPPKENIIVPPGSKSISNRALILAALGNGTVRVKNLLHSDDTKHMLDAVASLKGAEISTEDNGETIVVKGNGGNLVTSGEELYLGNAGTASRFLTTVASLVGKSQASDDVILTGNARMQERPIGPLVDALRSNGSEIEYLNKQGSLPLKISAGNGLKGGRIELAATISSQYVSSILMCAPYAKEPVTLALVGGKPISQLYIDMTCAMMKSFGIEVTKSTTEEYTYHIPKGTYKNPSEYVIESDASSATYPLAFAAMTGTSCTIPNIGSSSLQGDAKFAVDVLKPMGCKVEQTTTSTTVTGPPRGHLKPLPHVDMEPMTDAFLTASVVAAVAKGGSSTSITGIANQRVKECNRIEAMVTELAKFGVPANELPDGIEIHGIDIEDLKTPEISKRGVSSYDDHRVAMSFSLLAGLCKEPVLILERSTTGKTWPGWWDILHSKFKIELDGYE"}, "smiles": ["O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1"], "ccd_codes": ["S3P"]}, "8a0z__1__1.A__1.C_1.D_1.F": {"sequences": {"1.A": "MSTRPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAVVMGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKHLEKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDADKPQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEKAQ"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", "O=S(=O)(O)CCN1CCN(CCO)CC1"], "ccd_codes": ["NDP", "CP6", "EPE"]}, "8ccj__1__1.A_2.A__1.B_1.J": {"sequences": {"1.A": "MAHHHHHHMSTSQTVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYPGFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETHQARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGGGDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTEITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVELDDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAERWLAEQD", "2.A": "MAHHHHHHMSTSQTVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYPGFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETHQARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGGGDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTEITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVELDDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAERWLAEQD"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "[Mg+2]"], "ccd_codes": ["FAD", "MG"]}, "8g3e__1__1.A__1.C": {"sequences": {"1.A": "SNASATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC"}, "smiles": ["Cc1cc(=O)c(C(=O)NCc2c(F)cc(-c3ccccc3)cc2F)nn1-c1cccnc1"], "ccd_codes": ["YJR"]}, "7qfe__1__1.A__1.D": {"sequences": {"1.A": "DAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL"}, "smiles": ["Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1"], "ccd_codes": ["4TX"]}, "6th4__1__1.C_1.D__1.T": {"sequences": {"1.C": "MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY", "1.D": "MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATADEQGEFEEEEGEDEA", "1.A": "MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY", "1.B": "MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATADEQGEFEEEEGEDEA", "1.E": "XADMEVIELNKATSGQSWEVILKPPSFDGVPEFNASLPRRRDPSLEEIQKKLEAAEERRKYQEAELLKHLAEKREHEREVIQKAIEENNNFIKMAKEKLAQKMESNKENREAHLAAMLERLQEKDKHAEEVRKNKELKEEASR"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C=C1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21"], "ccd_codes": ["GTP", "MG", "GTP", "MG", "GDP", "N9B"]}, "7l91__1__3.A__3.B_3.C_3.D": {"sequences": {"3.A": "SNAASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETAGTR", "1.A": "SNAASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETAGTR", "2.A": "SNAASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETAGTR", "4.A": "SNAASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETAGTR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CO[C@@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)(C(=O)O)[C@@H]1NC(C(=O)O)=C(CSc2nnnn2C)CO1", "[Zn+2]", "[Zn+2]", "CO[C@@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)(C(=O)O)[C@@H]1NC(C(=O)O)=C(CSc2nnnn2C)CO1", "[Zn+2]", "[Zn+2]", "CO[C@@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)(C(=O)O)[C@@H]1NC(C(=O)O)=C(CSc2nnnn2C)CO1", "[Zn+2]", "[Zn+2]", "CO[C@@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)(C(=O)O)[C@@H]1NC(C(=O)O)=C(CSc2nnnn2C)CO1"], "ccd_codes": ["ZN2", "ZN2", "XQP", "ZN2", "ZN2", "XQP", "ZN2", "ZN2", "XQP", "ZN2", "ZN2", "XQP"]}, "7o7j__1__1.A__1.B": {"sequences": {"1.A": "GNPVTVVTATTGSKQNCTTGEGDYQLVQHEVLCSMKNTYEVLDFLGRGTFGQVVKCWKRGTNEIVAIKILKNHPSYARQGQIEVSILARLSTENADEYNFVRAYECFQHRNHTCLVFEMLEQNLYDFLKQNKFSPLPLKVIRPILQQVATALKKLKSLGLIHADLKPENIMLVDPVRQPYRVKVIDFGSASHVSKTVCSTYLQSRYYRAPEIILGLPFCEAIDMWSLGCVIAELFLGWPLYPGALEYDQIRYISQTQGLPGEQLLNVGTKSTRFFCKETDMSHSGWRLKTLEEHEAETGMKSKEARKYIFNSLDDVAHVNTVMDLEGSDLLAEKADRREFVSLLKKMLLIDADLRITPAETLNHPFVNMKHLLDFPHSNHVKSCFHIMDICKSHLNSCDTNNHN"}, "smiles": ["CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1"], "ccd_codes": ["6ZV"]}, "8og5__1__1.A__1.D": {"sequences": {"1.A": "GGGREPKQRRQAPINFTSRLNRRASFPKYGGVDGGCFDRHLIFSRFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVGRQRLAEDEDEE"}, "smiles": ["Fc1ccccc1C1=Cc2ccccc2C2=NCCN12"], "ccd_codes": ["LQH"]}, "8qhq__1__1.A_1.B__1.G": {"sequences": {"1.A": "GSMGRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYQLGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADP", "1.B": "GSMGRPALYFCGSIRGGREDRTLYERIVSRLRRFGTVLTEHVAAAELGARGEEAAGGDRLIHEQDLEWLQQADVVVAEVTQPSLGVGYQLGRAVAFNKRILCLFRPQSGRVLSAMIRGAADGSRFQVWDYEEGEVEALLDRYFEADP"}, "smiles": ["O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO"], "ccd_codes": ["5HU"]}, "5skg__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1ccn2nc(-c3ccccc3)nc2c1)c1cc(Cl)nc(NC2CC2)c1"], "ccd_codes": ["KFI"]}, "8cnm__1__1.A_1.B__1.F_1.N_1.S": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN", "1.B": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["OCCOCCO", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1"], "ccd_codes": ["PEG", "AR6", "V7R"]}, "8dqh__1__1.B__1.J_1.K_1.L": {"sequences": {"1.B": "SGTVKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIKGMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDKPLFKQVFWIDEKRALRPMLAPNLYSVMRDLRDHTDGPVKIFEMGSCFRKESHSGMHLEEFTMLALGDMGPRGDATEVLKNYISVVMKAAGLPDYDLVQEESDVYKETIDVEINGQEVCSAAVGPHYLDAAHDVHEPCSGAGFGLERLLTIREKYSTVKKGGASISYLNGAKIN", "1.A": "SGTVKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIKGMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDKPLFKQVFWIDEKRALRPMLAPNLYSVMRDLRDHTDGPVKIFEMGSCFRKESHSGMHLEEFTMLALGDMGPRGDATEVLKNYISVVMKAAGLPDYDLVQEESDVYKETIDVEINGQEVCSAAVGPHYLDAAHDVHEPCSGAGFGLERLLTIREKYSTVKKGGASISYLNGAKIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "MG"]}, "7q7v__1__1.A_2.A__2.B": {"sequences": {"1.A": "GPGLDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE", "2.A": "GPGLDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE"}, "smiles": ["Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)CCO2"], "ccd_codes": ["9GR"]}, "7gip__1__1.A_1.B__1.N_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QI7", "DMS"]}, "8fgt__1__1.A_1.B__1.E_1.F_1.H": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCc2cc(CCN3CCN(C)CC3)cc(F)c2F)c1"], "ccd_codes": ["HEM", "BH4", "XVK"]}, "7bk9__1__1.A_2.A__2.F": {"sequences": {"1.A": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF", "2.A": "MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF"}, "smiles": ["O=C(O)c1ccc(COc2ccc3c(c2)CCC3)o1"], "ccd_codes": ["U0W"]}, "7pwu__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["O=C1N=NC(=O)c2cc(OCC3CC3)ccc21"], "ccd_codes": ["89H"]}, "7f99__1__1.B__1.L_1.O": {"sequences": {"1.B": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.A": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["COc1cncc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)cc(C)n3)c2)c1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["1UI", "PRO"]}, "7nya__1__1.A_1.B__1.F": {"sequences": {"1.A": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS", "1.B": "GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS"}, "smiles": ["Cc1ccccc1Oc1cc(N2C(=O)CC(C(F)(F)F)=NC2=O)c2ccccc2c1Cl"], "ccd_codes": ["UUZ"]}, "7z3y__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["Cc1cc(C)n(-c2cc(F)c(CC(=O)Nc3noc4c3CCCC4)c(F)c2)n1"], "ccd_codes": ["I9U"]}, "8hkd__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MDEQIPHDKSLDNSLTLLKEGYLFIKNRTERYNSDLFQARLLGKNFICMTGAEAAKVFYDTDRFQRQNALPKRVQKSGFGVNAIFGMDGSAHIHRKMLFLSLMTPPHQKRLAELMTEEWKAAVTRWEKADEVVLFEEAKEILCRVACYWAGVPLKETEVKERADDFIDMVDASGAVGPRHWKGRRARPRAEEWIEVMIEDARAGLLKTTSGTALHEMAFHTQEDGSQLDSRMAAIELINVLRPIVAISYFLVFSALALHEHPKYKEWLRSGNSREREMFVQEVRRYYPFIPFLGALVKKDFVWNNCEFKKGTSVLLDLYGTNHDPRLWDHPDEFRPERFAEREENLFDMIPQGGGHAEKGHRCPGEGITIEVMKASLDFLVHQIEYDVPEQSLHYSLARMPSLPESGFVMSGIRRKSLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCCCCC/C=C\\CCCCCCCC(=O)O", "OCCOCCO"], "ccd_codes": ["HEM", "PAM", "PEG"]}, "7xuc__1__1.A__1.H": {"sequences": {"1.A": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD", "1.B": "GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD"}, "smiles": ["CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1", "CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1"], "ccd_codes": ["I6S", "I6S"]}, "8v8j__1__1.A__1.F": {"sequences": {"1.A": "AMGSMPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDARHGGWTTKMDWIFHTIKQHALN", "1.B": "MNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGN"}, "smiles": ["Cc1ccccc1[C@@H]1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc34)c21"], "ccd_codes": ["YOR"]}, "7gdz__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1"], "ccd_codes": ["N3I"]}, "7qrc__1__1.A__1.D": {"sequences": {"1.A": "YPEESEKRKRVSSAVQFLHDSRVKITPAANKIQFLKSKGLTTEEVCEAFEKAGQTIPLDEIKKIMN"}, "smiles": ["CCN1C(=O)c2ccccc2Sc2cc(NC(=O)Cc3ccc(F)cc3)ccc21"], "ccd_codes": ["ET7"]}, "7g07__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1"], "ccd_codes": ["WJH"]}, "8hmn__1__1.A_1.D__1.O_1.P": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSVKIGINGFGRIGRLAFRRILELGEKSSDIEVVAINDLTSPALLAHLLKYDSTHGTLNADVSATDDSIVVNGKNYRVYAEPQAQNIPWVKNDGVDFVLECTGFYTSKAKSQAHLDAGAKRVLISAPAGSDLKTIVYNVNDDILTADDRIVSAGSCTTNCLAPLAFFENKEFGIKVGTMTTIHAYTSTQMLLDGPVRGGNFRAARAAGVNTIPHSTGAAKALGLVIPELNGKLQGHAQRVGVVDGSLTELVAILDKKVTADEVNAAIKKHTEGNESFGYNDDEIVSSDVIGTTFGSIFDPTQTEVTSDGDNQLVKTVAWYDNEYGFTCQMVRTLLKFATL", "1.D": "MGSSHHHHHHSSGLVPRGSHMSVKIGINGFGRIGRLAFRRILELGEKSSDIEVVAINDLTSPALLAHLLKYDSTHGTLNADVSATDDSIVVNGKNYRVYAEPQAQNIPWVKNDGVDFVLECTGFYTSKAKSQAHLDAGAKRVLISAPAGSDLKTIVYNVNDDILTADDRIVSAGSCTTNCLAPLAFFENKEFGIKVGTMTTIHAYTSTQMLLDGPVRGGNFRAARAAGVNTIPHSTGAAKALGLVIPELNGKLQGHAQRVGVVDGSLTELVAILDKKVTADEVNAAIKKHTEGNESFGYNDDEIVSSDVIGTTFGSIFDPTQTEVTSDGDNQLVKTVAWYDNEYGFTCQMVRTLLKFATL", "1.B": "MGSSHHHHHHSSGLVPRGSHMSVKIGINGFGRIGRLAFRRILELGEKSSDIEVVAINDLTSPALLAHLLKYDSTHGTLNADVSATDDSIVVNGKNYRVYAEPQAQNIPWVKNDGVDFVLECTGFYTSKAKSQAHLDAGAKRVLISAPAGSDLKTIVYNVNDDILTADDRIVSAGSCTTNCLAPLAFFENKEFGIKVGTMTTIHAYTSTQMLLDGPVRGGNFRAARAAGVNTIPHSTGAAKALGLVIPELNGKLQGHAQRVGVVDGSLTELVAILDKKVTADEVNAAIKKHTEGNESFGYNDDEIVSSDVIGTTFGSIFDPTQTEVTSDGDNQLVKTVAWYDNEYGFTCQMVRTLLKFATL", "1.C": "MGSSHHHHHHSSGLVPRGSHMSVKIGINGFGRIGRLAFRRILELGEKSSDIEVVAINDLTSPALLAHLLKYDSTHGTLNADVSATDDSIVVNGKNYRVYAEPQAQNIPWVKNDGVDFVLECTGFYTSKAKSQAHLDAGAKRVLISAPAGSDLKTIVYNVNDDILTADDRIVSAGSCTTNCLAPLAFFENKEFGIKVGTMTTIHAYTSTQMLLDGPVRGGNFRAARAAGVNTIPHSTGAAKALGLVIPELNGKLQGHAQRVGVVDGSLTELVAILDKKVTADEVNAAIKKHTEGNESFGYNDDEIVSSDVIGTTFGSIFDPTQTEVTSDGDNQLVKTVAWYDNEYGFTCQMVRTLLKFATL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=[As]([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=[As]([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=[As]([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=[As]([O-])([O-])[O-]"], "ccd_codes": ["NAD", "ART", "NAD", "ART", "NAD", "ART", "NAD", "ART"]}, "7gm0__1__1.A_1.B__1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cn1ncc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21"], "ccd_codes": ["RFF"]}, "7um4__1__1.A__1.I": {"sequences": {"1.A": "HSLGKDDLRPSSPLLSVFGVLILTLLGFLVAATFAWNLLVLATILRVRTFHRVPHNLVASMAVSNVLVAALVMPLSLVHELSGRRWQLGRRLCQLWIACDVLCCTASIWNVTAIALDRYWSITRHMEYTLRTRKCVSNVMIALTWALSAVISLAPLLFGWGETYSEGSEECQVSREPSYAVFSTVGAFYLPLCVVLFVYWKIYKAAKFRVGSRKTNSVSPISEAVEVKDSAKQPQMVFTVRHATVTFQPEGDTWREQKEQRAALMVGILIGVFVLCWAPFFLTELISPLCSCDIPAIWKSIFLWLGYSNSFFNPLIYTAFNKNYNSAFKNFFSRQH", "1.B": "GSHNGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFS"}, "smiles": ["NC(N)=NC(=O)N1CCc2c(F)ccc(-c3c(F)cc(F)cc3F)c2C1"], "ccd_codes": ["NN6"]}, "7xvh__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1ccccc1-n1c(=O)c2c(C)c(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O", "[Co+2]", "Cc1ccccc1-n1c(=O)c2c(C)c(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O"], "ccd_codes": ["CO", "92X", "CO", "92X"]}, "7gck__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21"], "ccd_codes": ["LF3"]}, "7w9s__1__1.A__1.D_1.I_1.J": {"sequences": {"1.A": "GEIQWVKPNKETGRLNINGPTRTKLEPSVFHDVFEGNKEPAVLHSKDPRLEVDFEQALFSKYVGNTLYEPDEYIKEAALHYANQLKQLDIDTSQMSMEEACYGTENLEAIDLHTSAGYPYSALGIKKRDILDSTTRDVSKMKFYMDKYGLDLPYSTYVKDELRSIDKIKKGKSRLIEASSLNDSVYLRMTFGHLYETFHANPGTVTGSAVGCNPDTFWSKLPILLPGSLFAFDYSGYDASLSPVWFRALELVLREIGYSEEAVSLVEGINHTHHVYRNKTYCVLGGMPSGMSGTSIFNSMINNIIIRALLIKTFKGIDLDELNMVAYGDDVLASYPFPIDCLELARTGKEYGLTMTPADKSPCFNEVNWDNATFLKRGFLPDEQFPFLIHPTMPMKEIHESIRWTKDARNTQDHVRSLCLLAWHNGKQEYEKFVSAIRSVPVGKALAIPNYENLRRNWLELFHHHHHH"}, "smiles": ["Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["CTP", "MG", "MG"]}, "7ujo__1__1.D__1.H": {"sequences": {"1.D": "HHHHHHENLYQFSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.A": "HHHHHHENLYQFSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]32)cc1"], "ccd_codes": ["QYM"]}, "8dsc__1__1.B__1.L": {"sequences": {"1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH", "1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH"}, "smiles": ["NC(=O)c1cccnc1", "CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1"], "ccd_codes": ["NCA", "TIE"]}, "7v44__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Cc1ccccc1Cl"], "ccd_codes": ["HEM", "C3U"]}, "8jb3__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "RYRVEYHLKSHRKDEFIDWVKGLLASPFVLHAVSHEGDYNDDLATTQRVRSQYADIFKDIEGLIKDKIEFDSRNMSQDEIEDGASSQSLNILGQSRLNLLVPSIGTFFTELPLEQAFLWEDSQRAISARRMVAPSFNDIRHILNTAQIFHFKKQENLHNGKVLRLVTFAGDVTLYEDGGSLVYTNPVIPYILKLLRCGINVGIVTAAGYDEAGTYENRLKGLIVALHDSTDIPVSQKQNLTIMGGESSYLFRYYEDPEEDNFGFRQIDKEEWLLPRMKAWSLEDVEKTLDFAERTLNRLRKRLNLPSEISIIRKVRAVGIVPGERYDEASKRQVPVKLDREQLEEIVLTLQNTLESFAPSRRIQFSCFDGGSDVWCDIGGKDLGVRSLQQFYNPESPIQPSETLHVGDQFAPVGSANDFKARLAGCTLWIASPQETVNYLHRLLETDHHHHHHHH"}, "smiles": ["O=P([O-])([O-])[O-]", "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["PO4", "IMP", "MG", "MG"]}, "7far__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN"}, "smiles": ["[Zn+2]", "[Mg+2]", "COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c3c(OC(F)F)ccc(c23)C1=O"], "ccd_codes": ["ZN2", "MG", "2VI"]}, "7tzb__1__1.A__1.C": {"sequences": {"1.A": "TTEKRNRNLLYEYAREGYSALPQLDIERFCACPEEAAHALELRKGELRSADLPAIISTWQELRQLQEQIRSLEEEKAAVTEAVRALLANQDSGEVQQDPKYQGLRARGREIRKELVHLYPREAQLEEQFYLQALKLPNQTHPDVPVGDESQARVLHMVGDKPVFSFQPRGHLEIGEKLDIIRQKRLSHVSGHRSYYLRGAGALLQHGLVNFTFNKLLRRGFTPMTVPDLLRGAVFEGCGMTPNANPSQIYNIDPARFKDLNLAGTAEVGLAGYFMDHTVAFRDLPVRMVCSSTCYRAETNTGQEPRGLYRVHHFTKVEMFGVTGPGLEQSSQLLEEFLSLQMEILTELGLHFRVLDMPTQELGLPAYRKFDIEAWMPGRGRFGEVTSASNCTDFQSRRLHIMFQTEAGELQFAHTVNATACAVPRLLIALLESNQQKDGSVLVPPALQSYLGTDRITAPTHVPLQYIGPNQPRKPGLPGQPAVS", "1.B": "TTEKRNRNLLYEYAREGYSALPQLDIERFCACPEEAAHALELRKGELRSADLPAIISTWQELRQLQEQIRSLEEEKAAVTEAVRALLANQDSGEVQQDPKYQGLRARGREIRKELVHLYPREAQLEEQFYLQALKLPNQTHPDVPVGDESQARVLHMVGDKPVFSFQPRGHLEIGEKLDIIRQKRLSHVSGHRSYYLRGAGALLQHGLVNFTFNKLLRRGFTPMTVPDLLRGAVFEGCGMTPNANPSQIYNIDPARFKDLNLAGTAEVGLAGYFMDHTVAFRDLPVRMVCSSTCYRAETNTGQEPRGLYRVHHFTKVEMFGVTGPGLEQSSQLLEEFLSLQMEILTELGLHFRVLDMPTQELGLPAYRKFDIEAWMPGRGRFGEVTSASNCTDFQSRRLHIMFQTEAGELQFAHTVNATACAVPRLLIALLESNQQKDGSVLVPPALQSYLGTDRITAPTHVPLQYIGPNQPRKPGLPGQPAVS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["SSA", "SSA"]}, "7u4o__1__1.A__1.G": {"sequences": {"1.A": "GSHMAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVT"}, "smiles": ["CCCc1scc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2"], "ccd_codes": ["L8K"]}, "7o6x__1__1.A__1.E": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK", "1.D": "MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1"], "ccd_codes": ["V4Q"]}, "7v41__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["Cc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["MBN", "HEM"]}, "7qaa__1__1.B__1.D": {"sequences": {"1.B": "PEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLEN", "1.A": "SANEDMPVEKILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEA"}, "smiles": ["CC1(C)CCC(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21"], "ccd_codes": ["BMS"]}, "8ce3__1__1.A_1.B__1.E": {"sequences": {"1.A": "SLAEIRTDFNILYSMMKKHEEFRWMRLRIRRMADAWIQAIKSLAEKQNLEKRKRKKVLVHLGLLTKESGFKIAETAFSGGPLGELVQWSDLITSLYLLGHDIRISASLAELKEIMGGGGVELIYIDIVGLAQFKKTLGPSWVHYQCMLRVLDSFGTEPEFNHANYAQSKGHKTPWGKWNLNPQQFYTMFPHTPDNSFLGFVVEQHLNSSDIHHINEIKRQNQSLVYGKVDSFWKNKKIYLDIIHTYMEVHATVYGSSTKNIPSYVKNHGILSGRDLQFLLRETKLFVGLGFPYEGPAPLEAIANGCAFLNPKFNPPKSSKNTDFFIGKPTLRELTSQHPYAEVFIGRPHVWTVDLNNQEEVEDAVKAILNQKIEPYMPYEFTCEGMLQRINAFIEKQDFCHGQVMWPPLSALQVKLAEPGQSCKQVCQESQLICEPSFFQHLNKDKDMLKYKVTCQSSELAKDILVPSFDPKNKHCVFQGDLLLFSCAGAHPRHQRVCPCRDFIKGQVALCKDCL", "1.B": "SLAEIRTDFNILYSMMKKHEEFRWMRLRIRRMADAWIQAIKSLAEKQNLEKRKRKKVLVHLGLLTKESGFKIAETAFSGGPLGELVQWSDLITSLYLLGHDIRISASLAELKEIMGGGGVELIYIDIVGLAQFKKTLGPSWVHYQCMLRVLDSFGTEPEFNHANYAQSKGHKTPWGKWNLNPQQFYTMFPHTPDNSFLGFVVEQHLNSSDIHHINEIKRQNQSLVYGKVDSFWKNKKIYLDIIHTYMEVHATVYGSSTKNIPSYVKNHGILSGRDLQFLLRETKLFVGLGFPYEGPAPLEAIANGCAFLNPKFNPPKSSKNTDFFIGKPTLRELTSQHPYAEVFIGRPHVWTVDLNNQEEVEDAVKAILNQKIEPYMPYEFTCEGMLQRINAFIEKQDFCHGQVMWPPLSALQVKLAEPGQSCKQVCQESQLICEPSFFQHLNKDKDMLKYKVTCQSSELAKDILVPSFDPKNKHCVFQGDLLLFSCAGAHPRHQRVCPCRDFIKGQVALCKDCL"}, "smiles": ["CC(=O)N1CCC[C@](C(=O)O)(c2ccc(C)cc2)C1"], "ccd_codes": ["UE0"]}, "5s9y__1__1.A__1.K": {"sequences": {"1.A": "GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL", "1.B": "GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL"}, "smiles": ["COC(=O)c1cccc(NS(C)(=O)=O)c1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["6SU", "FAD"]}, "7lgx__1__2.B__2.F_2.H": {"sequences": {"2.B": "MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLTDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI", "1.A": "MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA", "1.B": "MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLTDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI", "2.A": "MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA"}, "smiles": ["c1ccc2[nH]cnc2c1", "C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "c1ccc2[nH]cnc2c1", "C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "c1ccc2[nH]cnc2c1", "c1ccc2[nH]cnc2c1"], "ccd_codes": ["BZI", "0JO", "BZI", "0JO", "BZI", "BZI"]}, "7ses__1__1.A__1.C_1.D": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "MHHHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccc2ccccc2c1C#N", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["97X", "MTA"]}, "8qdy__1__1.A_2.A__1.B": {"sequences": {"1.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["COc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1"], "ccd_codes": ["U74"]}, "7ezf__1__1.B__1.G": {"sequences": {"1.B": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.A": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.C": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ", "1.D": "MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ"}, "smiles": ["CCc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CCc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CCc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "CCc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["0KI", "BFP", "0KI", "BFP", "0KI", "BFP", "0KI", "BFP"]}, "8wrj__1__1.A__1.B": {"sequences": {"1.A": "MGTIDIITSPTPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132"], "ccd_codes": ["6JI"]}, "7usi__1__1.A__1.G": {"sequences": {"1.A": "GPMGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQE"}, "smiles": ["O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12"], "ccd_codes": ["O6O"]}, "7r6g__1__1.A__1.C": {"sequences": {"1.A": "MKVSLMAAKAKNGVIGCGPHIPWSAKGEQLLFKALTYNQWLLVGRKTFESMGALPNRKYAVVTRSAWTADNDNVIVFPSIEEAMYGLAELTDHVIVSGGGEIYRETLPMASTLHISTIDIEPEGDVFFPNIPNTFEVVFEQHFSSNINYCYQIWQKG", "1.B": "MKVSLMAAKAKNGVIGCGPHIPWSAKGEQLLFKALTYNQWLLVGRKTFESMGALPNRKYAVVTRSAWTADNDNVIVFPSIEEAMYGLAELTDHVIVSGGGEIYRETLPMASTLHISTIDIEPEGDVFFPNIPNTFEVVFEQHFSSNINYCYQIWQKG"}, "smiles": ["COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC", "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC"], "ccd_codes": ["TOP", "TOP"]}, "7ko6__1__1.A__1.D": {"sequences": {"1.A": "MPHRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLCG"}, "smiles": ["C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C"], "ccd_codes": ["WUD"]}, "8ifx__1__1.A__1.C_1.D": {"sequences": {"1.A": "MRTLAVETSCDETALAIYDDQKGVLGNVILSQAVVHSPFGGVVPELSAREHTRNILPIFDRLLKESRINLEEIDFISFTLTPGLILSLVVGVAFAKALAYEYRKPLVPVHHLEGHIYSVFLEKKVEYPFLALIISGGHTDLYLVRDFGRYDFLGGTLDDAVGEAYDKVAKMLGLGYPGGPIIDRLAKEGKKLYPLPKPLMEEGNLNFSFSGLKTAILNLLKKEKNVRKEDIAYSFQETVVEILLEKSLWAMKKTGIKRLVVVGGVSANSRLREVFKKASQEYGFELYIPHPSLSTDNALMIAYAGMERFKRGVVAPLDVNPQPNIPLEEFGRIWT", "1.B": "MKILSIDTSFSFINFSVIEEEKVTFLHYLKSNKKTLELLPKIFEELCIRPENFDAFAVSVGVGYLTSLRIGVTFVKTWAYTLGKPVVSYKNLELLAKKTPVPFPKIPYLKVGSNVFYQIFEESSSSEVKVFKGEELRGYGISLKEFEDIKLGEKQFFHDIFPFSAYGGIYAYEFLKENPEGENVFEIEPIYVKPPYHVKD", "2.A": "MRTLAVETSCDETALAIYDDQKGVLGNVILSQAVVHSPFGGVVPELSAREHTRNILPIFDRLLKESRINLEEIDFISFTLTPGLILSLVVGVAFAKALAYEYRKPLVPVHHLEGHIYSVFLEKKVEYPFLALIISGGHTDLYLVRDFGRYDFLGGTLDDAVGEAYDKVAKMLGLGYPGGPIIDRLAKEGKKLYPLPKPLMEEGNLNFSFSGLKTAILNLLKKEKNVRKEDIAYSFQETVVEILLEKSLWAMKKTGIKRLVVVGGVSANSRLREVFKKASQEYGFELYIPHPSLSTDNALMIAYAGMERFKRGVVAPLDVNPQPNIPLEEFGRIWT", "2.B": "MKILSIDTSFSFINFSVIEEEKVTFLHYLKSNKKTLELLPKIFEELCIRPENFDAFAVSVGVGYLTSLRIGVTFVKTWAYTLGKPVVSYKNLELLAKKTPVPFPKIPYLKVGSNVFYQIFEESSSSEVKVFKGEELRGYGISLKEFEDIKLGEKQFFHDIFPFSAYGGIYAYEFLKENPEGENVFEIEPIYVKPPYHVKD"}, "smiles": ["[Fe+3]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Fe+3]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["FE", "ADP", "FE", "ADP"]}, "7tba__1__1.A__1.U_1.V_1.W": {"sequences": {"1.A": "QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP", "1.B": "QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP", "1.C": "QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP", "1.D": "QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP", "1.E": "QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP"}, "smiles": ["CCCCN(CCCC)CCCP(=O)(O)O", "[Ca+2]", "[Ca+2]", "CCCCN(CCCC)CCCP(=O)(O)O", "[Ca+2]", "[Ca+2]", "CCCCN(CCCC)CCCP(=O)(O)O", "[Ca+2]", "[Ca+2]", "CCCCN(CCCC)CCCP(=O)(O)O", "[Ca+2]", "[Ca+2]"], "ccd_codes": ["XQY", "CA", "CA", "XQY", "CA", "CA", "XQY", "CA", "CA", "XQY", "CA", "CA"]}, "7uh8__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(/N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "N9U", "HSR-HSR"]}, "8i2u__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNWAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNWAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "C[Si](C)(C)CCOc1c(S(C)(=O)=O)ccc(C(=O)C2=C(O)CCCC2=O)c1Cl", "[Co+2]", "C[Si](C)(C)CCOc1c(S(C)(=O)=O)ccc(C(=O)C2=C(O)CCCC2=O)c1Cl"], "ccd_codes": ["CO", "T5I", "CO", "T5I"]}, "7vl7__1__1.A__1.C": {"sequences": {"1.A": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK", "1.B": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK"}, "smiles": ["O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1"], "ccd_codes": ["7OU"]}, "7p3b__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "SNASRSYNDELQFLEKINKNCWRIKKGFVPNMQVEGVFYVNDALEKLMFEELRNACRGGGVGGFLPAMKQIGNVAALPGIVHRSIGLPDVHSGYGFAIGNMAAFDMNDPEAVVSPGGVGFDINCGVRLLRTNLDESDVQPVKEQLAQAMFDHIPVGVGSKGVIPMNAKDLEEALEMGVDWSLREGYAWAEDKEHCEEYGRMLQADPNKVSARAKKRGLPQLGTLGAGNHYAEIQVVDEIFNEYAAKKMGIDHKGQVCVMIHSGSRGLGHQVATDALVAMEKAMKRDKIIVNDRQLACARIASPEGQDYLKGMAAAGNYAWVNRSSMTFLTRQAFAKVFNTTPDDLDLHVIYDVSHNIAKVEQHVVDGKERTLLVHRKGSTRAFPPHHPLIAVDYQLTGQPVLIGGTMGTCSYVLTGTEQGMTETFGTTCHGAGRALSRAKSRRNLDFQDVLDKLADMGIAIRVASPKLVMEEAPESYKNVTDVVNTCHDAGISKKAIKLRPIAVIKG"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Co+2]", "[Co+2]"], "ccd_codes": ["CPG", "CO", "CO"]}, "7m9x__1__1.A_1.B__1.C": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)CC[C@@H]2O"], "ccd_codes": ["YUA"]}, "7zih__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1"], "ccd_codes": ["FE", "JCR"]}, "7v46__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["Cc1cccc(Cl)c1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["C4U", "HEM"]}, "8in7__1__1.A__1.B": {"sequences": {"1.A": "MGTIDIITSPTPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UPG"]}, "8iag__1__3.A__3.C_3.D_3.E_3.G": {"sequences": {"3.A": "HHHHHHSSGLVPRGSHMAPWKAPGPDDVRGPCPMLNTLANHGFLPHDGKNIDVNTTVNALSSALNLDDELSRDLHTFAVTTNPQPNATWFSLNHLSRHNVLEHDASLSRQDAYFGPPDVFNAAVFNETKAYWTGDIINFQMAANALTARLMTSNLTNPEFSMSQLGRGFGLGETVCYVTILGSKETRTVPKAFVEYLFENERLPYELGFKKMKSALTEDELTTMMGEIYSLQHLPESFTKPFAKRSEAPFEKRAEKRCPFH", "1.B": "HHHHHHSSGLVPRGSHMAPWKAPGPDDVRGPCPMLNTLANHGFLPHDGKNIDVNTTVNALSSALNLDDELSRDLHTFAVTTNPQPNATWFSLNHLSRHNVLEHDASLSRQDAYFGPPDVFNAAVFNETKAYWTGDIINFQMAANALTARLMTSNLTNPEFSMSQLGRGFGLGETVCYVTILGSKETRTVPKAFVEYLFENERLPYELGFKKMKSALTEDELTTMMGEIYSLQHLPESFTKPFAKRSEAPFEKRAEKRCPFH", "2.B": "HHHHHHSSGLVPRGSHMAPWKAPGPDDVRGPCPMLNTLANHGFLPHDGKNIDVNTTVNALSSALNLDDELSRDLHTFAVTTNPQPNATWFSLNHLSRHNVLEHDASLSRQDAYFGPPDVFNAAVFNETKAYWTGDIINFQMAANALTARLMTSNLTNPEFSMSQLGRGFGLGETVCYVTILGSKETRTVPKAFVEYLFENERLPYELGFKKMKSALTEDELTTMMGEIYSLQHLPESFTKPFAKRSEAPFEKRAEKRCPFH", "2.A": "HHHHHHSSGLVPRGSHMAPWKAPGPDDVRGPCPMLNTLANHGFLPHDGKNIDVNTTVNALSSALNLDDELSRDLHTFAVTTNPQPNATWFSLNHLSRHNVLEHDASLSRQDAYFGPPDVFNAAVFNETKAYWTGDIINFQMAANALTARLMTSNLTNPEFSMSQLGRGFGLGETVCYVTILGSKETRTVPKAFVEYLFENERLPYELGFKKMKSALTEDELTTMMGEIYSLQHLPESFTKPFAKRSEAPFEKRAEKRCPFH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "c1c[nH+]c[nH]1", "C[C@H](O)CC(C)(C)O", "[Mg+2]", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "c1c[nH+]c[nH]1", "C[C@H](O)CC(C)(C)O", "[Mg+2]"], "ccd_codes": ["HEM", "IMD", "MPD", "MG", "HEM", "IMD", "MPD", "MG"]}, "8i19__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MKASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV"}, "smiles": ["Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "[Na+]", "[Na+]"], "ccd_codes": ["8DG", "NA", "NA"]}, "7gf3__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](CO)c1cccc(Cl)c1"], "ccd_codes": ["O1I"]}, "7vbv__1__1.B__1.N": {"sequences": {"1.B": "GSAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDGSTNPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPTPQPGTGGTPLAGFGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCVPSTEPKNTSTYRVS", "1.A": "GSAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDGSTNPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPTPQPGTGGTPLAGFGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCVPSTEPKNTSTYRVS"}, "smiles": ["COC(=O)c1cc2c(nc1C)[nH]c1c(C3CC3)cccc12", "COC(=O)c1cc2c(nc1C)[nH]c1c(C3CC3)cccc12"], "ccd_codes": ["67V", "67V"]}, "7on9__1__1.A__1.E_1.F": {"sequences": {"1.A": "MRTQVGIIGAGPAGLLLSHLLYLQGIESIIIENRTREEIEGTIRAGVLEQGTVDLMNQMGVGARMMKEGHFHEGFELRFNGRGHRINVHELTGGKYVTVYAQHEVIKDLVAARLQTGGQIHFNVGDVSLHDVDTSSPKIRFRPNKDGELQEIECDFIAGCDGFRGPSRPAIPQSVRKEYQKVYPFSWLGILVEAPPSAHELIYANHERGFALVSTRSPQIQRLYLQVDAQDHIDNWSDDRIWSELHARLETRDGFKLLEGPIFQKGIVSMRSFVCDPMQHGRLFLAGDAAHIVPPTGAKGLNLAAADVQVLARGLEAYYKAGKMEILNRCTEICLRRIWKAERFSWFMTTMLHRDQGHTPFERGIQLAELDYVTSSRAASTSLAENYIGLPMEFLEHHHHHH", "1.D": "MRTQVGIIGAGPAGLLLSHLLYLQGIESIIIENRTREEIEGTIRAGVLEQGTVDLMNQMGVGARMMKEGHFHEGFELRFNGRGHRINVHELTGGKYVTVYAQHEVIKDLVAARLQTGGQIHFNVGDVSLHDVDTSSPKIRFRPNKDGELQEIECDFIAGCDGFRGPSRPAIPQSVRKEYQKVYPFSWLGILVEAPPSAHELIYANHERGFALVSTRSPQIQRLYLQVDAQDHIDNWSDDRIWSELHARLETRDGFKLLEGPIFQKGIVSMRSFVCDPMQHGRLFLAGDAAHIVPPTGAKGLNLAAADVQVLARGLEAYYKAGKMEILNRCTEICLRRIWKAERFSWFMTTMLHRDQGHTPFERGIQLAELDYVTSSRAASTSLAENYIGLPMEFLEHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)c1ccc(O)cc1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)c1ccc(O)cc1"], "ccd_codes": ["FAD", "PHB", "FAD", "PHB"]}, "5skr__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccncc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1"], "ccd_codes": ["KII"]}, "8p0m__1__1.C__1.L": {"sequences": {"1.C": "GPGRTIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQTNPAFSDPPLEAVDVRQIYDKFPEKKGGLKELYEKGPPNAFFLVKFWADLNSTIQEGPGAFYGVSSQYSSADSMTISVSTKVCSFGKQVVEXVETEYARLENGRFVYRIHRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHHVYKLVKDG", "1.A": "GPGRTIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQTNPAFSDPPLEAVDVRQIYDKFPEKKGGLKELYEKGPPNAFFLVKFWADLNSTIQEGPGAFYGVSSQYSSADSMTISVSTKVCSFGKQVVEKVETEYARLENGRFVYRIHRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHHVYKLVKDG", "1.B": "GPGRTIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQTNPAFSDPPLEAVDVRQIYDKFPEKKGGLKELYEKGPPNAFFLVKFWADLNSTIQEGPGAFYGVSSQYSSADSMTISVSTKVCSFGKQVVEKVETEYARLENGRFVYRIHRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHHVYKLVKDG", "1.D": "GPGRTIASSRLRLLEYSAFMEVQRDPDTYSKHLFVHIGQTNPAFSDPPLEAVDVRQIYDKFPEKKGGLKELYEKGPPNAFFLVKFWADLNSTIQEGPGAFYGVSSQYSSADSMTISVSTKVCSFGKQVVEXVETEYARLENGRFVYRIHRSPMCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTSRDSQETLLVIAFVFEVSTSEHGAQHHVYKLVKDG"}, "smiles": ["CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2"], "ccd_codes": ["WCF"]}, "7gfh__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12"], "ccd_codes": ["OBO"]}, "8fgz__1__1.A__1.B": {"sequences": {"1.A": "SHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALHSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELYQLTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ"}, "smiles": ["C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"], "ccd_codes": ["DHT"]}, "7x4g__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MAKYTEDQLTSWTKPPSDSEQTKLENSEKMVREAISSDEKLSKKTIETFGQGSYANNTNVRLNSDIDINVKYSDGFYFDLPKDKSREDFGITLTSYSYEEYKDDVENALVNKFGRSEVVRKDKCITVKENSYRVETDVVPTWDYRRYSENGNYVQGTKFKTDKGIWIDNYPKQHIANGISKNNNTARRFKRLTRLHRKLRYKMIDDGGNVSDNITSFLLECLVWNVPNRIMNDYDTWTERLKQSIIYLYNNTREESSCKEWGEVSELLYLFHGGRKWTSKDVNSYMVLLWNHLEFLEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["UTP", "UTP", "MG"]}, "8oqm__1__1.B__1.N": {"sequences": {"1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["Nc1ccc2cc(S(=O)(=O)Nc3ccc4cc(S(=O)(=O)O)cc(O)c4c3)cc(O)c2c1", "Nc1ccc2cc(S(=O)(=O)Nc3ccc4cc(S(=O)(=O)O)cc(O)c4c3)cc(O)c2c1"], "ccd_codes": ["A1IDU", "A1IDU"]}, "8ivn__1__1.A_1.B__1.C": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1"], "ccd_codes": ["1MM"]}, "7gkc__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QVJ"]}, "5siz__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ncc(C2CC2)nc1C(=O)NCCc1nc(-c2cccnc2)n[nH]1"], "ccd_codes": ["JWC"]}, "7ojo__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK", "1.B": "MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG"}, "smiles": ["O=c1[nH]cnc2ccccc12", "COc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1"], "ccd_codes": ["WQG", "VGZ"]}, "8jyc__1__1.A_1.B_1.C__1.T": {"sequences": {"1.A": "GAGAGAEELRWRRTFLHAVDVVLDPDTAHPDLFLSEDRRSVRRCPFRHLGESVPDNPERFDSQPCVLGRESFASGKHYWEVEVENVIEWTVGVCRDSVERKGEVLLIPQNGFWTLEMHKGQYRAVSSPDRILPLKESLCRVGVFLDYEAGDVSFYNMRDRSHIYTCPRSAFSVPVRPFFRLGCEDSPIFICPALTGANGVTVPEEGLTLHRVGTHQSL", "1.B": "GAGAGAEELRWRRTFLHAVDVVLDPDTAHPDLFLSEDRRSVRRCPFRHLGESVPDNPERFDSQPCVLGRESFASGKHYWEVEVENVIEWTVGVCRDSVERKGEVLLIPQNGFWTLEMHKGQYRAVSSPDRILPLKESLCRVGVFLDYEAGDVSFYNMRDRSHIYTCPRSAFSVPVRPFFRLGCEDSPIFICPALTGANGVTVPEEGLTLHRVGTHQSL", "1.C": "MGAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALEHHHHHH", "1.D": "MGAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALEHHHHHH"}, "smiles": ["CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["DMA", "DMA"]}, "8h5y__1__1.A__1.D_1.E": {"sequences": {"1.A": "MIFTLRPYQQEAVDATLNHFRRHKTPAVIVLPTGAGKSLVIAELARLARGRVLVLAHVKELVAQNHAKYQALGLEADIFAAGLKRKESHGKVVFGSVQSVARNLDAFQGEFSLLIVDECHRIGDDEESQYQQILTHLTKVNPHLRLLGLTATPFRLGKGWIYQFHYHGMVRGDEKALFRDCIYELPLRYMIKHGYLTPPERLDMPVVQYDFSRLQAQSNGLFSEADLNRELKKQQRITPHIISQIMEFAATRKGVMIFAATVEHAKEIVGLLPAEDAALITGDTPGAERDVLIENFKAQRFRYLVNVAVLTTGFDAPHVDLIAILRPTESVSLYQQIVGRGLRLAPGKTDCLILDYAGNPHDLYAPEVGTPKGKSDNVPVQVFCPACGFANTFWGKTTADGTLIEHFGRRCQGWFEDDDGHREQCDFRFRFKNCPQCNAENDIAARRCRECDTVLVDPDDMLKAALRLKDALVLRCSGMSLQHGHDEKGEWLKITYYDEDGADVSERFRLQTPAQRTAFEQLFIRPHTRTPGIPLRWITAADILAQQALLRHPDFVVARMKGQYWQVREKVFDYEGRFRLAHELRG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8et0__1__1.B__1.L": {"sequences": {"1.B": "ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPTKTATINASASHSRLDDINPTVLIKRRSTEL", "1.A": "ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPTKTATINASASHSRLDDINPTVLIKRRSTEL", "1.C": "AQVQLQESGGGLVQPGGSLRLSCAASGSIFSIREWGWYRQAPGKQRELVATITSGGTTNYADSVRGRFTISRDNAKDTVYLQMNSLTPEDTAVYYCNAESDGWYGLSYWGQGTQVTVGPGGQHHHHHHGAYPYDVPDYAS", "1.D": "AQVQLQESGGGLVQPGGSLRLSCAASGSIFSIREWGWYRQAPGKQRELVATITSGGTTNYADSVRGRFTISRDNAKDTVYLQMNSLTPEDTAVYYCNAESDGWYGLSYWGQGTQVTVGPGGQHHHHHHGAYPYDVPDYAS"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(C)Cc1ccc([C@H](C)C(=O)O)cc1", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(C)Cc1ccc([C@H](C)C(=O)O)cc1"], "ccd_codes": ["HSR-HSR", "HSR-HSR", "IBP", "HSR", "HSR", "IBP"]}, "7vhz__1__1.A__1.F": {"sequences": {"1.A": "GPSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRF"}, "smiles": ["COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1"], "ccd_codes": ["6TI"]}, "7rre__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["O=C1NS(=O)(=O)c2cc(-n3cc(CCO[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)ccc21", "OCC(O)CO", "[Zn+2]"], "ccd_codes": ["6IV", "CRY", "ZN2"]}, "7toc__1__1.A_1.B__1.C_1.D_1.G_1.L": {"sequences": {"1.A": "SNAPVVSAAPLATRGLKTINFGGTEEVVHERADWPREKLLEYFKNDTMALIGYGSQGYGQGLNLRDNGLNVIIGVRKNGASWKAAIEDGWVPGENLFDVKEAITKGTIIMNLLSDAAQSETWPDLKPLITEGKTLYFSHGFSPVFKDLTKVEPPSNVDVILAAPKGSGRTVRSLFLEGRGINSSYAVWNDVTGKAEEKAIAMAVAIGSGYVYQTTFEREVNSDLYGERGCLMGGIHGMFLAQYEVLRENGHTPSEAFNETVEEATQSLYPLIGKYGMDYMYDACSTTARRGALDWYPRFKDALKPVFVELYESVKNGTETQRSLDFNGAPDYRERLEEELETIRNMEIWKVGKEVRKLRPENQ", "1.B": "SNAPVVSAAPLATRGLKTINFGGTEEVVHERADWPREKLLEYFKNDTMALIGYGSQGYGQGLNLRDNGLNVIIGVRKNGASWKAAIEDGWVPGENLFDVKEAITKGTIIMNLLSDAAQSETWPDLKPLITEGKTLYFSHGFSPVFKDLTKVEPPSNVDVILAAPKGSGRTVRSLFLEGRGINSSYAVWNDVTGKAEEKAIAMAVAIGSGYVYQTTFEREVNSDLYGERGCLMGGIHGMFLAQYEVLRENGHTPSEAFNETVEEATQSLYPLIGKYGMDYMYDACSTTARRGALDWYPRFKDALKPVFVELYESVKNGTETQRSLDFNGAPDYRERLEEELETIRNMEIWKVGKEVRKLRPENQ"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=C([O-])CC(=O)[O-]", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["NDP", "MLI", "MG", "MG"]}, "7gcn__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21"], "ccd_codes": ["LQ0"]}, "7ec3__1__1.A__1.E_1.F": {"sequences": {"1.A": "AMNYFVGNSLGVNLTGIEKAIINRLNLFKEMGRPAQCVFLSWNRYLYRNAQNYITSSDYINMYDFFQEATYLERNEPFDWLSYWTDECHYTLKHVENSHDFRIYDQERFLMYAHFQDPKYRILDYVNHFDSQRRKVKRDFYDVRGFLSCSRILVDKQQTLCEFFYNPEGDTKLEKYFSYKDGKPEVQKIIVYYANKQYFFNNETELGAFFIKQLYQHGDLFFSDRNVYTAPIFNLTPESIPVVAVLHSTHIKNIDALDSSPFKNVYKAMFENLSRYRAIIVSTEQQKLDVEKRINHTIPVVNIPVGYSETIDTPVQTLDQRSVKLISVARYSPEKQLHQQIELIKRLVSYVPKIELHMYGFGSESKKLNELIQKYGLENHVYLRGFLSNLDQEYSDAYLSLITSNMEGFSLALLESLAHGVPVISYDIKYGPNELITSDFNGYLITKNDEDALFDKVKYVIDHPEVQQRLSKGSLAKAQQYSKASLIKQWDQFVRLILEHHHHHH", "1.B": "AMNYFVGNSLGVNLTGIEKAIINRLNLFKEMGRPAQCVFLSWNRYLYRNAQNYITSSDYINMYDFFQEATYLERNEPFDWLSYWTDECHYTLKHVENSHDFRIYDQERFLMYAHFQDPKYRILDYVNHFDSQRRKVKRDFYDVRGFLSCSRILVDKQQTLCEFFYNPEGDTKLEKYFSYKDGKPEVQKIIVYYANKQYFFNNETELGAFFIKQLYQHGDLFFSDRNVYTAPIFNLTPESIPVVAVLHSTHIKNIDALDSSPFKNVYKAMFENLSRYRAIIVSTEQQKLDVEKRINHTIPVVNIPVGYSETIDTPVQTLDQRSVKLISVARYSPEKQLHQQIELIKRLVSYVPKIELHMYGFGSESKKLNELIQKYGLENHVYLRGFLSNLDQEYSDAYLSLITSNMEGFSLALLESLAHGVPVISYDIKYGPNELITSDFNGYLITKNDEDALFDKVKYVIDHPEVQQRLSKGSLAKAQQYSKASLIKQWDQFVRLILEHHHHHH"}, "smiles": ["N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CC(=O)O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["SEG-ASP-SEG-ASP-SEG-ASP-SEG-ASP", "HSR", "HSR", "SEG-ASP-SEG-ASP-SEG-ASP", "HSR", "UDP", "HSR", "UDP", "HSR"]}, "7gi6__1__1.A_1.B__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21"], "ccd_codes": ["QD4"]}, "8oqn__1__1.A_1.D__1.I": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["O=C(O)c1cnn(Cc2ccccc2)c1", "O=C(O)c1cnn(Cc2ccccc2)c1", "O=C(O)c1cnn(Cc2ccccc2)c1", "O=C(O)c1cnn(Cc2ccccc2)c1", "O=C(O)c1cnn(Cc2ccccc2)c1"], "ccd_codes": ["W3U", "W3U", "W3U", "W3U", "W3U"]}, "7ged__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O[C@@H](Cc1cccc(Cl)c1)Cn1cncn1"], "ccd_codes": ["NGX"]}, "8pj7__1__1.A__1.B": {"sequences": {"1.A": "MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKAGGDAHHHHHH"}, "smiles": ["CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCc4ccccc43)no2)cc1O"], "ccd_codes": ["ZJ9"]}, "7wrr__1__1.A_1.B__1.E_1.F_1.H": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHSMKETRDLETLSVNAIRFLAIDAVEKARSGHPGMPMGMAPLAYLLFREVMRHNPLDPDWPDRDRFVLSAGHGSMLLYAVLHLTGYDLPLEELKSFRQWGSKTPGHPERGHTPGVEVTTGPLGQGISTAVGLALAERKLAAEFNRPGHVVVDHYTYVLASDGDLMEGVSGEAASLAGHWGLSKLIVFWDDNRISIDGPTDLAFTEDVLARYRAYGWQTLRVEDVNDLEALRKAIKLAKLDERPTLIAVRSHIGFGSPKQDSAKAHGEPLGPEAVEATRRNLGWPYPPFVVPEEVYRHMDMREKGRAWQEAWEKALEAYARAYPDLHQELMRRLRGELPPLPEEPPSFDKPIATRAASGRALNLLAPRLPELLGGSADLTPSNNTKAEGMEDFSRANPLGRYLHFGVREHAMGAILNGLNLHGGYRAYGGTFLVFSDYMRPAIRLAALMGVPTVFVFTHDSIALGEDGPTHQPVEHLMSLRAMPNLFVIRPADAYETFYAWLVALRRKEGPTALVLTRQAVPLLSPEKARGLLRGGYVLEDVEEPQGVLVATGSEVHLALRAQALLREKGVRVRVVSLPSFELFAAQPEAYRKEVLPPGLPVVAVEAGASLGWERYAHKVVALDRFGASAPYPEVYERLGFTPERVAEAFLSLV", "1.B": "MGSSHHHHHHSSGLVPRGSHSMKETRDLETLSVNAIRFLAIDAVEKARSGHPGMPMGMAPLAYLLFREVMRHNPLDPDWPDRDRFVLSAGHGSMLLYAVLHLTGYDLPLEELKSFRQWGSKTPGHPERGHTPGVEVTTGPLGQGISTAVGLALAERKLAAEFNRPGHVVVDHYTYVLASDGDLMEGVSGEAASLAGHWGLSKLIVFWDDNRISIDGPTDLAFTEDVLARYRAYGWQTLRVEDVNDLEALRKAIKLAKLDERPTLIAVRSHIGFGSPKQDSAKAHGEPLGPEAVEATRRNLGWPYPPFVVPEEVYRHMDMREKGRAWQEAWEKALEAYARAYPDLHQELMRRLRGELPPLPEEPPSFDKPIATRAASGRALNLLAPRLPELLGGSADLTPSNNTKAEGMEDFSRANPLGRYLHFGVREHAMGAILNGLNLHGGYRAYGGTFLVFSDYMRPAIRLAALMGVPTVFVFTHDSIALGEDGPTHQPVEHLMSLRAMPNLFVIRPADAYETFYAWLVALRRKEGPTALVLTRQAVPLLSPEKARGLLRGGYVLEDVEEPQGVLVATGSEVHLALRAQALLREKGVRVRVVSLPSFELFAAQPEAYRKEVLPPGLPVVAVEAGASLGWERYAHKVVALDRFGASAPYPEVYERLGFTPERVAEAFLSLV"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Ca+2]", "O=S(=O)([O-])CC[NH+]1CCOCC1"], "ccd_codes": ["TPP", "CA", "MES"]}, "7pct__1__1.A_1.B__1.F_1.G_1.I_1.J_1.K": {"sequences": {"1.A": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGQMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR", "1.B": "GSHMASNDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDRYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFDIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPALVDLVETGFQVLVERGFNPKAALLEVYGSGQMGKMMLDGADIGLDEVVALQGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAPADVEPEAAR"}, "smiles": ["O=C(O)/C=C(\\O)C(=O)O", "OCC(O)CO", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["Y3P", "CRY", "NAD", "MG", "MG"]}, "8etd__1__1.B__1.E_1.F": {"sequences": {"1.B": "MATELRRKLVIVGDGACGKTCLLIVFSKGTFPEVYVPTVFENYVADVEVDGRHVELALWDTAGQEDYDRLRPLSYPDSHVILICFAVDSPDSLDNVQEKWISEVLHFCSSLPILLVACKADLRNDPKIIEELSKTNQHPVTTEEGQAVAQKIGAYKYLECSAKTNEGVREVFESATRAAMLKHKPKVKPSSGTKKKKRCILL", "1.A": "MATELRRKLVIVGDGACGKTCLLIVFSKGTFPEVYVPTVFENYVADVEVDGRHVELALWDTAGQEDYDRLRPLSYPDSHVILICFAVDSPDSLDNVQEKWISEVLHFCSSLPILLVACKADLRNDPKIIEELSKTNQHPVTTEEGQAVAQKIGAYKYLECSAKTNEGVREVFESATRAAMLKHKPKVKPSSGTKKKKRCILL"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "GDP", "MG", "GDP"]}, "7r9p__1__1.A__1.C": {"sequences": {"1.A": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS", "1.B": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS"}, "smiles": ["Cc1c(-c2ccc(N)c(C(=O)N(C)C)c2F)cnc2c1C1(C=N2)CC1", "Cc1c(-c2ccc(N)c(C(=O)N(C)C)c2F)cnc2c1C1(C=N2)CC1"], "ccd_codes": ["2WI", "2WI"]}, "8a8t__1__2.A__2.B_2.C": {"sequences": {"2.A": "SATTGARSASVGWAESLIGLHLGKVALITGGSAGIGGQIGRLLALSGARVMLAARDRHKLEQMQAMIQSELAEVGYTDVEDRVHIAPGCDVSSEAQLADLVERTLSAFGTVDYLINNAGIAGVEEMVIDMPVEGWRHTLFANLISNYSLMRKLAPLMKKQGSGYILNVSSYFGGEKDAAIPYPNRADYAVSKAGQRAMAEVFARFLGPEIQINAIAPGPVEGDRLRGTGERPGLFARRARLILENKRLNELHAALIAAARTDERSMHELVELLLPNDVAALEQNPAAPTALRELARRFRSEGDPAASSSSALLNRSIAAKLLARLHNGGYVLPADIFANLPNPPDPFFTRAQIDREARKVRDGIMGMLYLQRMPTEFDVAMATVYYLADRNVSGETFHPSGGLRYERTPTGGELFGLPSPERLAELVGSTVYLIGEHLTEHLNLLARAYLERYGARQVVMIVETETGAETMRRLLHDHVEAGRLMTIVAGDQIEAAIDQAITRYGRPGPVVCTPFRPLPTVPLVGRKDSDWSTVLSEAEFAELCEHQLTHHFRVARKIALSDGASLALVTPETTATSTTEQFALANFIKTTLHAFTATIGVESERTAQRILINQVDLTRRARAEEPRDPHERQQELERFIEAVLLVTAPLPPEADTRYAGRIHRGRAITV", "1.A": "SATTGARSASVGWAESLIGLHLGKVALITGGSAGIGGQIGRLLALSGARVMLAARDRHKLEQMQAMIQSELAEVGYTDVEDRVHIAPGCDVSSEAQLADLVERTLSAFGTVDYLINNAGIAGVEEMVIDMPVEGWRHTLFANLISNYSLMRKLAPLMKKQGSGYILNVSSYFGGEKDAAIPYPNRADYAVSKAGQRAMAEVFARFLGPEIQINAIAPGPVEGDRLRGTGERPGLFARRARLILENKRLNELHAALIAAARTDERSMHELVELLLPNDVAALEQNPAAPTALRELARRFRSEGDPAASSSSALLNRSIAAKLLARLHNGGYVLPADIFANLPNPPDPFFTRAQIDREARKVRDGIMGMLYLQRMPTEFDVAMATVYYLADRNVSGETFHPSGGLRYERTPTGGELFGLPSPERLAELVGSTVYLIGEHLTEHLNLLARAYLERYGARQVVMIVETETGAETMRRLLHDHVEAGRLMTIVAGDQIEAAIDQAITRYGRPGPVVCTPFRPLPTVPLVGRKDSDWSTVLSEAEFAELCEHQLTHHFRVARKIALSDGASLALVTPETTATSTTEQFALANFIKTTLHAFTATIGVESERTAQRILINQVDLTRRARAEEPRDPHERQQELERFIEAVLLVTAPLPPEADTRYAGRIHRGRAITV"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C([O-])CC(=O)[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C([O-])CC(=O)[O-]"], "ccd_codes": ["NAP", "MLI", "NAP", "MLI"]}, "7u91__1__1.A__1.C_1.D": {"sequences": {"1.A": "MADPGDRLGVLTTTRRVVEQAQAVWIDHDAVAQIAEAFAARQVTPPTWNRELHWSDGREALANYILVLDAVNFCFWGEPRWRIEYAGAVYDGYWALAASLKRALEQGVPLTDASYLAEITRDDVATIFAGEGEIPLLDERARILRETGSVLAERFAGRFSDAIAAAGRSAVALVDIVTNAFPSFRDVATYRGEQVRFYKRAQILVSDLYGAFDGSDLGAFDDLGELTAFADYKVPQVLHHLGILRYAPALHDRLARREEIPAGSPEEVEIRAATIWGVEELRRALASRGHALDAYQVDWLLWDEGQRLPAGTLPYHRTRTIFYLEHHHHHH"}, "smiles": ["Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH4+]"], "ccd_codes": ["56B", "NGN"]}, "7gl7__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNS(=O)(=O)c1ccc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2c1"], "ccd_codes": ["DMS", "R6L"]}, "8cxw__1__1.A__1.N": {"sequences": {"1.A": "HMDDISQDNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVVNDLDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNINKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIRKWYELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKEEYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFRDNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI"}, "smiles": ["CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["Q8L"]}, "8qtj__1__1.A__1.E": {"sequences": {"1.A": "HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD"}, "smiles": ["CC1CC(c2cccc(-c3cc(C(F)(F)F)cn([C@H](C)c4cnn(C)c4)c3=O)c2)(c2nncn2C)C1"], "ccd_codes": ["WUI"]}, "8qe0__1__1.A_2.A__2.B": {"sequences": {"1.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["O=c1ccc2n[nH]c(C3CC3)c2n1-c1ccc(OC(F)F)cc1"], "ccd_codes": ["U8R"]}, "7p50__1__1.A_1.B__1.D_1.E_1.F": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNSLTDAGYVGMTVSEVKGRGIQGGIVERYRGREYTVDLLPKIKIELVVKEEDVEKIIDIICENAKTGNQGDGKVFIIPVEEVVRVRTKERGRGAI", "1.B": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNSLTDAGYVGMTVSEVKGRGIQGGIVERYRGREYTVDLLPKIKIELVVKEEDVEKIIDIICENAKTGNQGDGKVFIIPVEEVVRVRTKERGRGAI", "1.C": "MGSSHHHHHHSSGLVPRGSHMKKVEAIIRPERLDIVKNSLTDAGYVGMTVSEVKGRGIQGGIVERYRGREYTVDLLPKIKIELVVKEEDVEKIIDIICENAKTGNQGDGKVFIIPVEEVVRVRTKERGRGAI"}, "smiles": ["O=C(O)CCC(=O)C(=O)O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "O=C(O)CCC(=O)C(=O)O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["AKG", "MG", "ATP", "AKG", "MG", "ATP"]}, "8cjg__1__1.A__1.D": {"sequences": {"1.A": "GASGSGSGMLEVCIIGFGFSAIPLVRELARTQTEFQIISAESGSVWDRLSESGRLDFSLVSSFQTSFYSFDLVRDYEKDYYPTAKQFYEMHERWRSVYEEKIIRDFVTKIENFKDYSLISTRSGKTYEAKHVVLATGFDRLMNTFLSNFDNHVSNKTFVFDTMGDSANLLIAKLIPNNNKIILRTNGFTALDQEVQVLGKPFTLDQLESPNFRYVSSELYDRLMMSPVYPRTVNPAVSYNQFPLIRRDFSWVDSKSSPPNGLIAIKYWPIDQYYYHFNDDLENYISKGYLLNDIAMWLHTGKVILVPSDTPINFDKKTITYAGIERSFHQYVKGDAEQPRLPTILINGETPFEYLYRDTFMGVIPQRLNNIYFLGYTRPFTGGLANITEMQSLFIHKLITQPQFHQKIHQNLSKRITAYNQHYYGAAKPRKHDHTVPFGFYTEDIARLIGIHYQPNECRSVRDLLFYYAFPNNAFKYRLKGEYAVDGVDELIQKVNDKHDHYAQVFVQALSIRNMNSDEAAEWDHSARRFSFNDMRHKEGYRAFLDTYLKAYRQVENISVDDTVVDEEWNFMVKEACQVRDKVAPNIEEKTHYSKDEDVNKGIRLILSILDSDISSLPDSNGSRGSGNLKEGDRLCKFEAQSIEFIRRLLQPKNYELLFIRES"}, "smiles": ["N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(=O)O"], "ccd_codes": ["UV3"]}, "8hfh__1__1.A__1.B_1.C": {"sequences": {"1.A": "MNHKVHMAEEGAVAVCVRVRPLNSREESLGETAQVYWKTDNNVIYQVDGSKSFNFDRVFHGNETTKNVYEEIAAPIIDSAIQGYNGTIFAYGQTASGKTYTMMGSEDHLGVIPRAIHDIFQKIKKFPDREFLLRVSYMEIYNETITDLLCGTQKMKPLIIREDVNRNVYVADLTEEVVYTSEMALKWITKGEKSRHYGETKMNQRSSRSHTIFRMILESREKGEPSNCEGSVKVSHLNLVDLAGSERAAQTGAAGVRLKEGCNINRSLFILGQVIKKLSDGQVGGFINYRDSKLTRILQNSLGGNPKTRIICTITPVSFDETLTALQFASTAKYMKNTPYVNEVSGSHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "7zzs__1__1.A__1.D_1.J_1.L": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["[Zn+2]", "O=C(CCCCCCC(=O)Nc1ccccc1)NO", "O=C1CC[C@@H](c2ccc(Cl)cc2)N1"], "ccd_codes": ["ZN2", "SHH", "KK0"]}, "7r7r__1__1.A__1.B": {"sequences": {"1.A": "MAHHHHHHNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV"}, "smiles": ["Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1"], "ccd_codes": ["AWJ"]}, "7v1o__1__1.A__1.D": {"sequences": {"1.A": "MDNKDEYLLNFKGYNFQKTLVKMEVVENIENYEIRDDDIFIVTYPKSGTIWTQQILSLIYFEGHRNRTENIETIDRAPFFEYNIHKLDYAKMPSPRIFSSHIPYYLVPKGLKDKKAKILYIYRNPKDVLISYFHFSNLMLIFQNPDTVESFMQTFLDGDVVGSLWFDHIRGWYEHRHDFNIMFMSFEDMKKDLRSSVLKICSFLEKELSEEDVDAVVRQATFQKMKADPRANYEHIIKDELGTRNEMGSFLRKGVVGAWKHYLTVDQSERFDKIFHRNMKNIPLKFIWDINEE"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["A3P"]}, "7fmg__1__1.A__1.C": {"sequences": {"1.A": "GAMNSSNYAELFNNDIKLFVDDTNVYRVTVHKTFEGNVATKAINGCIFTLNPKTGHLFLKIIHTSVWAGQKRLSQLAKWKTAEEVSALVRSLPKEEQPKQIIVTRKAMLDPLEVHMLDFPNIAIRPTELRLPFSAAMSIDKLSDVVMKATEPQMVLFNIYDDWLDRISSYTAFSRLTLLLRALKTNEESAKMILLSDPTITIKSYHLWPSFTDEQWITIESQMRDLILTEYGRKYNVNISALTQTEIKDIILGQNIKA", "1.B": "GAMAMNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSSSSSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL"}, "smiles": ["O=C(NCCc1cccs1)c1cccnc1"], "ccd_codes": ["VV5"]}, "8juv__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSQGSPELRRFSYGQLAAATNSFDQGNVIGSSNLSTVYKGVLAGDADGGMVVAVKRLNLEQFPSKSDKCFLTELATLSRLRHKNLARVVGYAWEAGKIKALVLDYMVNGDLDGAIHGGAAAPPPAPSRWTVRERLRVCVSVAHGLVYLHSGYDFPVVHCAVKPSNVLLDGDWEARVSDFGTARMLGVHLPAAANAAAQSTATSSAFRGTVGYMAPEFAYMRTVSTKVDVFSFGVLAMELFTGRRPTGTIEEDGVPLTLQQLVDNAVSRGLDGVHAVLDPRMKVATEADLSTAADVLAVALSCAAFEPADRPDMGAVLSSLLKMSKLVGED"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8fh9__1__1.A__1.B_1.C": {"sequences": {"1.A": "MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12"], "ccd_codes": ["NAP", "XYK"]}, "8db0__1__1.A__1.E": {"sequences": {"1.A": "MLLQASQATQSVWKTLNKWLPPLSRDKDWWWKTLGPQINTLLTEADYDLNERYEALLLLYRWVVPEMGPRPRSSVAPSKSFMTDDHSPIEYSWKWISGNKKPEIRYAVELVSPLAGSKQDPFNQIPTRNLVYNLAKIIPELDLTWFEHFWHELLGPGSPTTSTSGVLTKGSTVFAALEMLHGHLSVKVYFIPVETPDFSAWHQIKHAIEASGCPNLEALNHVDAYLSSHDDGRQLRPFMLAIDLVEPAASRLKIYARSNQTSFRFVRDVMTIGGLRTDLDRSIEKFSDLWKRALGLDPDTPPEDELPKVDHLTSGAVFNFDVAPKSQIPEVKAYIPVRHYANNDLQAALGLIGYLEDHGHGGYSQSYLRGLDMLAPSGQLDQATGVQTYFAVACQGEDLSLTSYLNPQFYAAFQEPERT"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "8j3c__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2ncn(-c3ccccc3)c(=O)c12", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2ncn(-c3ccccc3)c(=O)c12"], "ccd_codes": ["CO", "SZO", "CO", "SZO"]}, "7u9a__1__1.A__1.B": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O"], "ccd_codes": ["M19"]}, "8fx3__1__1.B__1.D": {"sequences": {"1.B": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL", "1.A": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL"}, "smiles": ["Nc1nc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1", "Nc1nc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1"], "ccd_codes": ["IMU", "IMU"]}, "8ux7__1__1.B__1.I": {"sequences": {"1.B": "ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTVHISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTNSAADENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLQLTKVSSSGDPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDREPADGITFFIANTDTSIPSGSGGRLLGLFPDAN", "1.A": "ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTVHISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTNSAADENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLQLTKVSSSGDPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDREPADGITFFIANTDTSIPSGSGGRLLGLFPDAN", "2.A": "ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTVHISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTNSAADENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLQLTKVSSSGDPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDREPADGITFFIANTDTSIPSGSGGRLLGLFPDAN", "2.B": "ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTVHISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTNSAADENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLQLTKVSSSGDPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDREPADGITFFIANTDTSIPSGSGGRLLGLFPDAN"}, "smiles": ["OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["XMM", "XMM", "XMM", "XMM"]}, "7ghy__1__1.A_1.B__1.O_1.P_1.Q": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["P9O", "DMS", "DMS"]}, "8qel__1__1.B__1.C": {"sequences": {"1.B": "AHTVDKRFGMDFKEIELIGSGGFGQVFKAKHRIDGKTYVIKRVKYNNEKAEREVKALAKLDHVNIVHYNGCWDGFDYDPETSSKNSSRSKTKCLFIQMEFCDKGTLEQWIEKRRGEKLDKVLALELFEQITKGVDYIHSKKLINRDLKPSNIFLVDTKQVKIGDFGLVTSLKNDGKRTRSKGTLRYMSPEQISSQDYGKEVDLYALGLILAELLHVCDTAFETSKFFTDLRDGIISDIFDKKEKTLLQKLLSKKPEDRPNTSEILRTLTVWKK", "1.A": "SHCRFYENKYPEIDDIVMVNVQQIAEMGAYVKLLEYDNIEGMILLSELSRRRIRSIQKLIRVGKNDVAVVLRVDKEKGYIDLSKRRVSSEDIIKCEEKYQKSKTVHSILRYCAEKFQIPLEELYKTIAWPLSRKFGHAYEAFKLSIIDETVWEGIEPPSKDVLDELKNYISKR"}, "smiles": ["Cc1nc[nH]c1/C=C1\\C(=O)Nc2ccc(C(N)=O)cc21"], "ccd_codes": ["UH3"]}, "7qnn__1__1.A__1.C": {"sequences": {"1.A": "NGPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQAIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIAAGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH"}, "smiles": ["CCOC(=O)c1cc2cc(-c3ccncc3)ccc2n1CC1CCCC1"], "ccd_codes": ["E93"]}, "5se6__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1nc(OCc2nc(-c3ccccc3)cn2C)c2ncn(C)c2n1"], "ccd_codes": ["IEB"]}, "7zg9__1__1.A__1.C": {"sequences": {"1.A": "TQQEKEFLESYPQNCPPDALPGTPGNLDSAQEKALAELRKLLEDAGFIERLDDSTLLRFLRARKFDVQLAKEMFENCEKWRKDYGTDTILQDFHYDEKPLIAKFYPQYYHKTDKDGRPVYFEELGAVNLHEMNKVTSEERMLKNLVWEYESVVQYRLPACSRAAGHLVETSCTIMDLKGISISSAYSVMSYVREASYISQNYYPERMGKFYIINAPFGFSTAFRLFKPFLDPVTVSKIFILGSSYQKELLKQIPAENLPVKFGGKSEVDGLYLSDIGPWRDPKYIGPEGEAPEAF"}, "smiles": ["C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12"], "ccd_codes": ["KO0"]}, "7tzn__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(F)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["1Y6", "HEM"]}, "8hch__1__1.C__1.J": {"sequences": {"1.C": "MGSSHHHHHHSSGLVPRGSHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT", "1.D": "MGSSHHHHHHSSGLVPRGSHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["URI", "URI"]}, "8dyb__1__1.A__1.B_1.C": {"sequences": {"1.A": "TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDATVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CSc1ccc(C(=O)O)cc1"], "ccd_codes": ["HEM", "4MI"]}, "8su1__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMVHAFPHGTTATPTAIAVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYADGLCYTDLMAGYYLGAPDEVLQAIADYSAWFHVWDDRHDRDIVHGRAGAWRRLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNNEAAGEK"}, "smiles": ["[Mg+2]", "[Mg+2]", "[Mg+2]", "NCCC(O)(P(=O)(O)O)P(=O)(O)O"], "ccd_codes": ["MG", "MG", "MG", "210"]}, "7rke__1__1.A__1.E": {"sequences": {"1.A": "SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS", "1.C": "HKILHRLLQD"}, "smiles": ["Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1"], "ccd_codes": ["5VP"]}, "7xxc__1__1.A_1.B_1.D__1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.B": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.D": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.C": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1", "NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1", "NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1", "NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1"], "ccd_codes": ["FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "I55", "I55", "I55", "I55"]}, "7yhb__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR"}, "smiles": ["[Zn+2]", "[Zn+2]", "O=P(O)(O)Cc1ccccc1-n1cc(-c2ccccc2)nn1"], "ccd_codes": ["ZN2", "ZN2", "ITV"]}, "8bsu__1__1.A_1.D__1.I_1.OA_1.SA": {"sequences": {"1.A": "GPGTNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITAVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGCP", "1.D": "GPGTNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITAVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGCP"}, "smiles": ["O=S1(=O)NCN(C2CC2)c2ccc(F)cc21", "O=S1(=O)NCN(C2CC2)c2ccc(F)cc21", "OCC(O)CO"], "ccd_codes": ["2J9", "2J9", "CRY"]}, "7yp5__1__1.B__1.J_1.K": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMRILFATVSEKSHLFTMVPLAWSLAAAGHEVHVASNPALTASIKSTGLTAVPVGKDHNLHEMLTENRDSLENPLSDWSTPELDRHSWEQVLMKFKVSVMFAYQTYNDCMVHELVDYARHWQPDLVIWDPVTYAGPVAARVVGAAHARLLWCIDIYAKMREVFLARLAEQPEERREDPMADWLGGILGRYGHTFDEEVVVGQWTIDQIPTSLQLPLSLRRVPVRYLPHNGPSEIPDWLREAPGRPRVVLTSGVSARAALGGTFMPVADMINTLGSMDIDVVAALPPEEVEALEKVPANTRIVDFVPLHALLPGASVLIHHGGFGSWGTALVNGVPQFIPTIRYADWWNKGTSLHEAGAGLVVHASELTAEVLRESVERLVEDASYREAAERLREENQRTPTPHDVVPVIEELTAEHGR", "1.A": "MGSSHHHHHHSSGLVPRGSHMRILFATVSEKSHLFTMVPLAWSLAAAGHEVHVASNPALTASIKSTGLTAVPVGKDHNLHEMLTENRDSLENPLSDWSTPELDRHSWEQVLMKFKVSVMFAYQTYNDCMVHELVDYARHWQPDLVIWDPVTYAGPVAARVVGAAHARLLWCIDIYAKMREVFLARLAEQPEERREDPMADWLGGILGRYGHTFDEEVVVGQWTIDQIPTSLQLPLSLRRVPVRYLPHNGPSEIPDWLREAPGRPRVVLTSGVSARAALGGTFMPVADMINTLGSMDIDVVAALPPEEVEALEKVPANTRIVDFVPLHALLPGASVLIHHGGFGSWGTALVNGVPQFIPTIRYADWWNKGTSLHEAGAGLVVHASELTAEVLRESVERLVEDASYREAAERLREENQRTPTPHDVVPVIEELTAEHGR"}, "smiles": ["Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O", "C[C@@H](O)CO", "Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O", "C[C@@H](O)CO"], "ccd_codes": ["TYD", "HP3", "TYD", "HP3"]}, "8fgv__1__1.A_1.B__1.C_1.D_1.I": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFFQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFFQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1"], "ccd_codes": ["HEM", "XW5", "BH4"]}, "7dji__1__1.D_1.E__1.L": {"sequences": {"1.D": "EAEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "EAEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.A": "EAEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "EAEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.C": "EAEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2", "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2", "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2", "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2", "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2"], "ccd_codes": ["H8U", "H8U", "H8U", "H8U", "H8U"]}, "7yhc__1__1.A__1.I_1.J_1.K": {"sequences": {"1.A": "EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR"}, "smiles": ["[Zn+2]", "[Zn+2]", "Nc1cccc(-c2cn(-c3cccc(C(=O)O)c3C(=O)O)nn2)c1"], "ccd_codes": ["ZN2", "ZN2", "IU3"]}, "8w0l__1__1.A__1.D_1.E": {"sequences": {"1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C#CCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["YHT", "COA", "YHT", "YHT"]}, "8e1h__1__1.A__1.C_1.E_1.F": {"sequences": {"1.A": "SKRNVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENWPACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILDAIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDEDTLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSDYDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVDGIVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGWSFVKDNNDYYDNAARILKQMFHVAERH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "MG"]}, "8biq__1__1.C__1.G": {"sequences": {"1.C": "MHHHHHHVTVQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKERGSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMTKVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLRASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYFTSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAWSSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFITLDLDQFRFERLRSVVSAGEPLNPEVIKIWKDKFNLTIRDFYGQTETTAMVGNFPFLKVKPGSMGKPHPLYDIRLLDDEGKEITKPYEVGHITVKLNPRPIGLFLGYSDEKKNMESFREGYYYTGDKAYFDEEGYFYFVGRGDDVIKTSDYRVGPFEVESALLEHPAVAEAAVVGVPDTVRWQLVKAYIVLKKGYMPSKELAEEIREKMKTLLSPYKVPRIIEFVDELPKTISGKIRRVELRKREEEKRKKGEVGQNEYVF", "1.A": "MHHHHHHVTVQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKERGSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMTKVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLRASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYFTSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAWSSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFITLDLDQFRFERLRSVVSAGEPLNPEVIKIWKDKFNLTIRDFYGQTETTAMVGNFPFLKVKPGSMGKPHPLYDIRLLDDEGKEITKPYEVGHITVKLNPRPIGLFLGYSDEKKNMESFREGYYYTGDKAYFDEEGYFYFVGRGDDVIKTSDYRVGPFEVESALLEHPAVAEAAVVGVPDTVRWQLVKAYIVLKKGYMPSKELAEEIREKMKTLLSPYKVPRIIEFVDELPKTISGKIRRVELRKREEEKRKKGEVGQNEYVF", "1.B": "MHHHHHHVTVQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKERGSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMTKVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLRASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYFTSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAWSSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFITLDLDQFRFERLRSVVSAGEPLNPEVIKIWKDKFNLTIRDFYGQTETTAMVGNFPFLKVKPGSMGKPHPLYDIRLLDDEGKEITKPYEVGHITVKLNPRPIGLFLGYSDEKKNMESFREGYYYTGDKAYFDEEGYFYFVGRGDDVIKTSDYRVGPFEVESALLEHPAVAEAAVVGVPDTVRWQLVKAYIVLKKGYMPSKELAEEIREKMKTLLSPYKVPRIIEFVDELPKTISGKIRRVELRKREEEKRKKGEVGQNEYVF", "1.D": "MHHHHHHVTVQDFFRKFIEFQNSPNEKSLQEIVKLVGQLDLRRFNWVRDVFEDIHVKERGSKTALIWRDINTGEEAKLSYHELSLMSNRVLSTLRKHGLKKGDVVYLMTKVHPMHWAVFLAVIKGGFVMVPSATNLTVAEMKYRFSDLKPSAIISDSLRASVMEEALGSLKVEKFLIDGKRETWNSLEDESSNAEPEDTRGEDVIINYFTSGTTGMPKRVIHTAVSYPVGSITTASIVGVRESDLHLNLSATGWAKFAWSSFFSPLLVGATVVGINYEGKLDTRRYLGEVENLGVTSFCAPPTAWRQFITLDLDQFRFERLRSVVSAGEPLNPEVIKIWKDKFNLTIRDFYGQTETTAMVGNFPFLKVKPGSMGKPHPLYDIRLLDDEGKEITKPYEVGHITVKLNPRPIGLFLGYSDEKKNMESFREGYYYTGDKAYFDEEGYFYFVGRGDDVIKTSDYRVGPFEVESALLEHPAVAEAAVVGVPDTVRWQLVKAYIVLKKGYMPSKELAEEIREKMKTLLSPYKVPRIIEFVDELPKTISGKIRRVELRKREEEKRKKGEVGQNEYVF"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["AMP", "AMP", "6R9", "AMP"]}, "7dn8__1__1.B__1.I_1.J": {"sequences": {"1.B": "SGRPEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRNQK", "1.A": "GRPSNEERKKVYGRLFGKQVLAHIHSRCQRDADIIREKALRRISRECGAEIDCALLLNKMVDILQNARLTINFNAAKIDFVSLLKNKEYLNSYALGCRPGDLPAYNVGRDSVETKAFELEKLADSPYAPYGQTGGFSVAYTPNSRTFSTTSRPIYAALDFLNGENGGASAYGKSFFELNDNVKTNCTFSPFDIYGHRFGLDTSKLSTFWHMENLIASCQNDFFGYNCFKSLVKMAKDEKFLAHSNYGKGYEGNYIEAHIHGDVCLFRDIKHVYLSLQENSYSKSQLYDYAKQINQALNRDCIILY"}, "smiles": ["[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "GDP"]}, "8ak5__1__1.A__1.C_1.E_1.F_1.G": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "O=C1CC[C@@H](C(=O)O)N1", "OCCO", "OCCOCCOCCO"], "ccd_codes": ["AR6", "PCA", "EDO", "PGE"]}, "7gki__1__1.A__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1"], "ccd_codes": ["QX9"]}, "8ol4__1__1.B_1.C__1.P": {"sequences": {"1.B": "MDIGINSDPHHHHHHGGLDIVNNATGDDNRDDLNIRTYGATETSSLIMLRARGTASAPAAVQTGDRLGGVLFRGWNGTAWMGSGQILSVAEENFTTAVKTNLQFHVGGAGEAMRISNTGNVGIGTTTTTEKLNVQGNVAVSGEITSVRSWGIKRGPTSFSANYINVWNSGYHVGSSIDCTTSTTGCRILKAGTYEIRCVQRAGTSGNSVYVGIALNGDRTALESRNDVLWNHSHTAYSGSYTESNFMGTLSANDLITCGAPVNTMAADLVYAVPAYNGTMQIKRVD", "1.C": "MDIGINSDPHHHHHHGGLDIVNNATGDDNRDDLNIRTYGATETSSLIMLRARGTASAPAAVQTGDRLGGVLFRGWNGTAWMGSGQILSVAEENFTTAVKTNLQFHVGGAGEAMRISNTGNVGIGTTTTTEKLNVQGNVAVSGEITSVRSWGIKRGPTSFSANYINVWNSGYHVGSSIDCTTSTTGCRILKAGTYEIRCVQRAGTSGNSVYVGIALNGDRTALESRNDVLWNHSHTAYSGSYTESNFMGTLSANDLITCGAPVNTMAADLVYAVPAYNGTMQIKRVD", "1.A": "MDIGINSDPHHHHHHGGLDIVNNATGDDNRDDLNIRTYGATETSSLIMLRARGTASAPAAVQTGDRLGGVLFRGWNGTAWMGSGQILSVAEENFTTAVKTNLQFHVGGAGEAMRISNTGNVGIGTTTTTEKLNVQGNVAVSGEITSVRSWGIKRGPTSFSANYINVWNSGYHVGSSIDCTTSTTGCRILKAGTYEIRCVQRAGTSGNSVYVGIALNGDRTALESRNDVLWNHSHTAYSGSYTESNFMGTLSANDLITCGAPVNTMAADLVYAVPAYNGTMQIKRVD"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["HSR", "HSR"]}, "8jdt__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CCC(=O)C(=O)O", "[Mn+2]"], "ccd_codes": ["FAD", "2KT", "MN"]}, "7pv6__1__1.A_1.B__1.E_1.H": {"sequences": {"1.A": "GHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENM", "1.B": "GHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENM", "2.A": "GHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENM", "2.B": "GHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENM"}, "smiles": ["[H]/N=C(\\NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(\\NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(\\NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "[H]/N=C(\\NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO"], "ccd_codes": ["LRZ", "EDO", "LRZ", "EDO", "LRZ", "EDO", "LRZ", "EDO"]}, "8efj__1__1.A__1.D": {"sequences": {"1.A": "MAHHHHHHSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES"}, "smiles": ["CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc32)cs1"], "ccd_codes": ["WHQ"]}, "7kh4__1__1.A_1.F__1.G_1.W": {"sequences": {"1.A": "MRGSHHHHHHGSMDKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTWEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF", "1.F": "MRGSHHHHHHGSMDKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTWEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF"}, "smiles": ["NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O", "OCCOCCO"], "ccd_codes": ["3VN", "PEG"]}, "8hi6__1__1.A__1.B_1.C": {"sequences": {"1.A": "MMSTVRRLEGKVALITGGAGNIGEVITRRFLAEGATVVITGRNAEKLAVYRRRLIDEERVAPERVVALRMDGSDIAQVRAGVAQIVHGGTDVPIPLHRIDILVNNAGSAGPRRRLVDIPLEPSEVQPPDSETLAQAVGNLVGITWNLTRAAAPHMPSGSSVINISTIFSRTDYYGRIAYVAPKAALNALSDGLARELGVRGIRVNTIYPGPIESERIYTMFQAMDALKGQPEGDTASGFLRMMRLSRIDQNGEVVKRFPSPVDVANTAVFLASDESAAFTGHAFEVTHGMEVPTESRTTFVSRPGLRSVDATGKVILICAGDQVDDAVALADTLRSCRATVVIGFRDPRALEKASVLLREPRHALAADMYGRPTMTAEARLVRLDPLDPRAAAQTLEQIHAELGAIHHAVVLPGQSRHAPSASLIEVDDQVVERFLHQELVGTIALARELARFWEEYPSGSSMHRVLFVSNPDDQQGNQYSHILRAAVEQLVRVWRHESEYDSVNPAHQQEGQSSAAVWANQLIRYVNNEMANLDFTCAWVAKLLGSDRRIAEINLYLPEEIVGTIGVHNPGFHHHHHH", "2.A": "MMSTVRRLEGKVALITGGAGNIGEVITRRFLAEGATVVITGRNAEKLAVYRRRLIDEERVAPERVVALRMDGSDIAQVRAGVAQIVHGGTDVPIPLHRIDILVNNAGSAGPRRRLVDIPLEPSEVQPPDSETLAQAVGNLVGITWNLTRAAAPHMPSGSSVINISTIFSRTDYYGRIAYVAPKAALNALSDGLARELGVRGIRVNTIYPGPIESERIYTMFQAMDALKGQPEGDTASGFLRMMRLSRIDQNGEVVKRFPSPVDVANTAVFLASDESAAFTGHAFEVTHGMEVPTESRTTFVSRPGLRSVDATGKVILICAGDQVDDAVALADTLRSCRATVVIGFRDPRALEKASVLLREPRHALAADMYGRPTMTAEARLVRLDPLDPRAAAQTLEQIHAELGAIHHAVVLPGQSRHAPSASLIEVDDQVVERFLHQELVGTIALARELARFWEEYPSGSSMHRVLFVSNPDDQQGNQYSHILRAAVEQLVRVWRHESEYDSVNPAHQQEGQSSAAVWANQLIRYVNNEMANLDFTCAWVAKLLGSDRRIAEINLYLPEEIVGTIGVHNPGFHHHHHH"}, "smiles": ["O=CCC(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=CCC(=O)O", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["FK2", "NAP", "FK2", "NAP"]}, "7nag__1__1.A__1.C": {"sequences": {"1.A": "SNADTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3ccc4c(I)cccc4c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["1QD"]}, "8px2__1__1.A__1.B": {"sequences": {"1.A": "GSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD"}, "smiles": ["Cc1cc(-c2nc3ccccc3n2CC2CCOCC2)cn(C)c1=O"], "ccd_codes": ["NUB"]}, "8ck5__1__1.A__1.D": {"sequences": {"1.A": "GSHMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVREGPVTRSASRAASLHSLSDASSDSFNHSPESVDTKLNFSNLLMMYQDSGSPDSSEEDQQSRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS", "1.B": "RHKILHRLLQEGSPS"}, "smiles": ["C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)[N+](=O)[O-])CC[C@@H]23)C[C@@H](O)C[C@@H]1O"], "ccd_codes": ["UYO"]}, "7xdv__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSQGSSNLCRHFSFAEIKAATKNFDESRVLGVGGFGKVYRGEIDGGTTKVAIRRGNPMSEQGVHEFQTEIEMLSKLRHRHLVSLIGYCEENCEMILVYDYMAHGTMREHLYKTQNPSLPWKQRLEICIGAARGLHYLHTGAKHTIIHRDVKTTNILLDEKWVAKVSDFGLSKTGPTLDHTHVSTVVKGSFGYLDPEYFRRQQLTEKSDVYSFGVVLFEALCARPALNPTLAKEQVSLAEWAPYCYKKGMLDQIVDPYLKGKITPECFKKFAETAMKCVLDQGIERPSMGDVLWNLEFALQLQES"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "8huu__1__1.A__1.C": {"sequences": {"1.A": "LKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGV", "1.B": "LKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGV"}, "smiles": ["Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1", "Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1"], "ccd_codes": ["7YY", "7YY"]}, "7gkk__1__1.A_1.B__1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["QXR"]}, "8jg2__1__1.A_2.A__1.C_1.D": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG", "2.A": "MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG", "1.B": "MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG", "2.B": "MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG"}, "smiles": ["CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "CC(=O)[O-]", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "CC(=O)[O-]", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "CC(=O)[O-]", "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS", "CC(=O)[O-]"], "ccd_codes": ["COA", "ACT", "COA", "ACT", "COA", "ACT", "COA", "ACT"]}, "7y0q__1__1.B__1.E_1.F": {"sequences": {"1.B": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFTGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLLAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH", "1.A": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFTGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLLAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Cc1ccc(N)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Cc1ccc(N)cc1"], "ccd_codes": ["HEM", "4MN", "HEM", "4MN"]}, "8smf__1__1.B_1.E__1.I": {"sequences": {"1.B": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "1.E": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "1.A": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "1.D": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O"], "ccd_codes": ["OJC", "OJC"]}, "8pl6__1__1.A__1.C": {"sequences": {"1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "2.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccco1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccco1"], "ccd_codes": ["FAD", "ZLX", "FAD", "ZLX"]}, "8w4s__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ"}, "smiles": ["COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1"], "ccd_codes": ["AJR"]}, "7gnm__1__1.A_1.B__1.S": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)Nc1cccc(N2CCOCC2)c1"], "ccd_codes": ["S1L"]}, "7rof__1__1.A__1.E": {"sequences": {"1.A": "MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSEGMLSYFLQDEEGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKASGNVLEHHHHHH", "1.B": "MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSEGMLSYFLQDEEGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKASGNVLEHHHHHH"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "7gl3__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21"], "ccd_codes": ["R4X"]}, "7x3o__1__1.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CC[C@@H](C(=O)O)c1ccc(-c2cncnc2)c(F)c1"], "ccd_codes": ["NAP", "8IT"]}, "7tsf__1__1.A_1.B__1.H_1.I_1.J": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "1.B": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1"], "ccd_codes": ["HEM", "BH4", "K8O"]}, "8ofm__1__1.B__1.HA_1.V": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG", "1.A": "MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG", "2.A": "MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG", "2.B": "MGSSHHHHHHSSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATGEILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKNKDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFPEKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTPLTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTGVGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSGQTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETALEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREEVFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFGMVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQPVG"}, "smiles": ["O=S(=O)([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=S(=O)([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["SO4", "NAD", "SO4", "NAD"]}, "7gdk__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1n[nH]cc1NC(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["MJR"]}, "8j5f__1__2.A__2.B": {"sequences": {"2.A": "STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG", "1.A": "STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG"}, "smiles": ["Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["CTN", "ADP", "CTN", "ADP"]}, "7p1f__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASNVNDPAKDATPYHVEFPLFRSANMASADKLSTGVGFHSFRIPAVVRTTTGRILAFAEGRRHDNRDFGDINLVYKRTKTTSDNGATLSDWESLREVVGSGDGTWGNPTPVVDNGTIYLFLSWNNGSYSQKGGDELPDGTITKKIDTTWYGRRHLYLTTSTDDGNTWSKPQDLTKELTPDGWSWDAVGPGNGIKLSSGELVVPAMGRNIVGRGTPGQRTWSVQRLNGAGAEGTVCETPDGKLYRNDRPSKAGYRIVARGTLSDGFSDFASDSGLPDPACQGSVLKYNTDAPPRTIFLNSASSDSRRQMRVRISYDADAAKYDYGRKLADAPVSGAGYEGGYSSMTKTADYKIGALVESDFFNDGTGGGSYRSIIWRRFNLSWILNGPNN"}, "smiles": ["O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1"], "ccd_codes": ["KFN"]}, "5sgu__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12"], "ccd_codes": ["Z73"]}, "7zej__1__1.A_2.B__1.C_1.D": {"sequences": {"1.A": "SMMQKLVVTRLSPNFREAVTLSRDCPVPLPGDGDLLVRNRFVGVNASDINYSAGRYDPSVKPPFDIGFEGIGEVVALGLSASARYTVGQAVAYMAPGSFAEYTVVPASIATPVPSVKPEYLTLLVSGTTAYISLKELGGLSEGKKVLVTAAAGGTGQFAMQLSKKAKCHVIGTCSSDEKSAFLKSLGCDRPINYKTEPVGTVLKQEYPEGVDVVYESVGGAMFDLAVDALATKGRLIVIGFISGYQTPTGLSPVKAGTLPAKLLKKSASVQGFFLNHYLSKYQAAMSHLLEMCVSGDLVCEVDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELPH", "2.B": "SMMQKLVVTRLSPNFREAVTLSRDCPVPLPGDGDLLVRNRFVGVNASDINYSAGRYDPSVKPPFDIGFEGIGEVVALGLSASARYTVGQAVAYMAPGSFAEYTVVPASIATPVPSVKPEYLTLLVSGTTAYISLKELGGLSEGKKVLVTAAAGGTGQFAMQLSKKAKCHVIGTCSSDEKSAFLKSLGCDRPINYKTEPVGTVLKQEYPEGVDVVYESVGGAMFDLAVDALATKGRLIVIGFISGYQTPTGLSPVKAGTLPAKLLKKSASVQGFFLNHYLSKYQAAMSHLLEMCVSGDLVCEVDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELPH"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"], "ccd_codes": ["NAP", "CEL"]}, "5sdu__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1oc(-c2ccccc2)nc1CCc1nc(-c2ccccc2)cn1C"], "ccd_codes": ["I9Z"]}, "8f71__1__1.B__1.E_1.F": {"sequences": {"1.B": "MTEKLERINTQLARSNEELESFAHVASHDIKEPLRHIEAFAGLLADNIREMGDERLGVMVSGIEKSSRRLRNLINDLAEFSQLGRRSKPLSWVSLETVLNEVLADLQPRITEARAEIQADRLPFARCDHNQIRQVLQNLIANSLKYRDPARPCRIRIFAQPDDNGGRAEIGSAPAIRICVTDNGIGFDKKYIDQVFEPFQRLHGPDDYEGSGIGLAICRKIVQRHGGRVGVDTVPGQGSTFWFTLPVSDDHGQGLEHHHHH", "1.A": "MTEKLERINTQLARSNEELESFAHVASHDIKEPLRHIEAFAGLLADNIREMGDERLGVMVSGIEKSSRRLRNLINDLAEFSQLGRRSKPLSWVSLETVLNEVLADLQPRITEARAEIQADRLPFARCDHNQIRQVLQNLIANSLKYRDPARPCRIRIFAQPDDNGGRAEIGSAPAIRICVTDNGIGFDKKYIDQVFEPFQRLHGPDDYEGSGIGLAICRKIVQRHGGRVGVDTVPGQGSTFWFTLPVSDDHGQGLEHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "ATP", "MG"]}, "8j5x__1__1.A__1.B": {"sequences": {"1.A": "SDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHRDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG"}, "smiles": ["Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2"], "ccd_codes": ["A4U"]}, "8cje__1__1.A__1.F": {"sequences": {"1.A": "GASGSGSGMLEVCIIGFGFSAIPLVRELARTQTEFQIISAESGSVWDRLSESGRLDFSLVSSFQTSFYSFDLVRDYEKDYYPTAKQFYEMHERWRSVYEEKIIRDFVTKIENFKDYSLISTRSGKTYEAKHVVLATGFDRLMNTFLSNFDNHVSNKTFVFDTMGDSANLLIAKLIPNNNKIILRTNGFTALDQEVQVLGKPFTLDQLESPNFRYVSSELYDRLMMSPVYPRTVNPAVSYNQFPLIRRDFSWVDSKSSPPNGLIAIKYWPIDQYYYHFNDDLENYISKGYLLNDIAMWLHTGKVILVPSDTPINFDKKTITYAGIERSFHQYVKGDAEQPRLPTILINGETPFEYLYRDTFMGVIPQRLNNIYFLGYTRPFTGGLANITEMQSLFIHKLITQPQFHQKIHQNLSKRITAYNQHYYGAAKPRKHDHTVPFGFYTEDIARLIGIHYQPNECRSVRDLLFYYAFPNNAFKYRLKGEYAVDGVDELIQKVNDKHDHYAQVFVQALSIRNMNSDEAAEWDHSARRFSFNDMRHKEGYRAFLDTYLKAYRQVENISVDDTVVDEEWNFMVKEACQVRDKVAPNIEEKTHYSKDEDVNKGIRLILSILDSDISSLPDSNGSRGSGNLKEGDRLCKFEAQSIEFIRRLLQPKNYELLFIRES"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "8ind__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MTPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH3+]C(CO)(CO)CO"], "ccd_codes": ["6JI", "UDP", "TRS"]}, "7p46__1__1.A_1.B__1.I_1.J_1.K": {"sequences": {"1.A": "KNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDN", "1.B": "KNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDN", "1.C": "KNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDN", "1.D": "KNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDN"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[C-]#N", "Nc1ccccc1C(=O)C[C@H](N)C(=O)O"], "ccd_codes": ["HEM", "CYN", "KYN"]}, "7gg2__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12"], "ccd_codes": ["OO6"]}, "8fkb__1__1.A__1.F_1.G": {"sequences": {"1.A": "MDLSTNLNTGLLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFWPPIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIENHPDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDLTTDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSSEIAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAVEEIVRWASPVVYMRRTLSQDVDLRGTKMAAGDKVTLWYCSANRDEEKFADPWTFDVTRNPNPQVGFGGGGAHFCLGANLARREIRVVFDELRRQMPDVVATEEPARLLSQFIHGIKRLPVAWSR"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C/CO", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["FOF", "HEM"]}, "7xbn__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAXILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTGLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@H]1C"], "ccd_codes": ["HEM", "PXI"]}, "7ma5__1__1.A_1.B__1.G": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2"], "ccd_codes": ["K20"]}, "7gij__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(C)C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QGO"]}, "7gby__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](C)CC1CC1"], "ccd_codes": ["L5I"]}, "8bam__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPELGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQQLDWVPNGGHIGFVPVSAPDGREAMKQFEMVRNRANEYNKDYMASFVIGLREMYHVCLFIYDTADPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWPQRFRGQNL", "1.B": "MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPELGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQQLDWVPNGGHIGFVPVSAPDGREAMKQFEMVRNRANEYNKDYMASFVIGLREMYHVCLFIYDTADPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWPQRFRGQNL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COc1cc(CCCO)cc(OC)c1O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "COc1cc(CCCO)cc(OC)c1O"], "ccd_codes": ["FAD", "QBF", "FAD", "QBF"]}, "8wsm__1__1.A__1.D": {"sequences": {"1.A": "GKMKKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKEHRSQQEREQELLAIGKTKTCESPVSPIKMELLFDPDDEHSEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQPRGGSQEHGLCAHLWGLCSLAADGIWNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQEFFAAMYYLLEEEKEGRTNVPGSRLKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESL"}, "smiles": ["Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1"], "ccd_codes": ["XE3"]}, "8a12__1__1.A__1.D_1.G": {"sequences": {"1.A": "MAVTNEEIKTASKIVRRVSNVEAFDKSGSVFKGYQIWTDISPTIENDPNIMFVKCVVQQGSKKEKLTVVQIDPPGTGTPYDIDPTHAWNCNSQVDPMSFGDIGLLNHTNIPCVLDFLKHRYLKNQIYTTAVPLIVAINPYKDLGNTTNEWIRRYRDTADHTKLPPHVFTCAREALSNLHGVNKSQTIIVSGESGAGKTEATKQIMRYFASSKSGNMDLRIQTAIMAANPVLEAFGNAKTIRNNNSSRFGRFMQLVISHEGGIRYGSVVAFLLEKSRIITQDDNERSYHIFYQFLKGANSTMKSKFGLKGVTEYKLLNPNSTEVSGVDDVKDFEEVIESLKNMELSESDIEVIFSIVAGILTLGNVRLIEKQEAGLSDAAAIMDEDMGVFNKACELMYLDPELIKREILIKVTVAGGTKIEGRWNKNDAEVLKSSLCKAMYEKLFLWIIRHLNSRIEPEGGFKTFMGMLDIFGFEVFKNNSLEQLFINITNEMLQKNFVDIVFERESKLYKDEGISTAELKYTSNKEVINVLCEKGKSVLSYLEDQCLAPGGTDEKFVSSCATNLKENNKFTPAKVASNKNFIIQHTIGPIQYCAESFLLKNKDVLRGDLVEVIKDSPNPIVQQLFEGQVIEKGKIAKGSLIGSQFLNQLTSLMNLINSTEPHFIRCIKPNENKKPLEWCEPKILIQLHALSILEALVLRQLGYSYRRTFEEFLYQYKFVDIAAAEDSSVENQNKCVNILKLSGLSESMYKIGKSMVFLKQEGAKILTKIQREKLVEWENCVSVIEAAILKHKYKQKVNKNIPSLLRVQAHIRKKMVAQ", "1.B": "MKQECNVCYFNLPDPESTLGPYDNELNYFTWGPGFEYEPEPQRKPLSIEESFENSEESEESVADIQQLEEKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEKKIKELYGDNLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKSQMKNILTTWGDALTDQEAIDALNAFSSEDNIDYKLFCEDILQ", "1.C": "MASDMEEKFREAFILFSSCSDHIEMYKFFELMNSFGIILTNDEKAALPNDINMDYWLNFAKKHYNYEQPFKHINNVNEQNTNVQIKIDNFLGIMKALDTRLTESDLNILLQITNPENKSTLNLKTVSQKLTESI"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "7rmb__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Br)c(Cl)c2)CC1"], "ccd_codes": ["5Z7"]}, "7evv__1__1.A__1.B_1.C": {"sequences": {"1.A": "GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY"}, "smiles": ["Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["JE6", "PRO"]}, "7q6f__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTKTTDDNIIVGLDIGTATVSALVGEVLPDGQVNIIGAGSSPSRGMDKGGVNDLESVVKSVQRAVDQAELMAECQISSVFISLSGKHIASRIEKGMGTISEEEVSQDDMDRAIHTAKSIKIGDEQRILHVIPQEFTIDYQEGIKNPLGLSGVRMEVSVHLISCHNDMARNIIKAVERCGLKVEQLVFSGLASSNAVITEDERELGVCVVDIGAGTMDISIWTGGALRHTEVFSYAGNAVTSDIAFAFGTPLSDAEEIKVKYGCALSELVSKDDTVNVPSVGGRPSRSLQRQTLAEVIEPRYTELMGLVNQTIDNVQAKLRENGVKHHLAAGVVLTGGAAQIEGVVECAERVFRNQVRVGKPLEVSGLTDYVKEPYHSTAVGLLHYARDSQDNDDND"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "7tzy__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["O=C(O)c1ccc(CCBr)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["L3K", "HEM"]}, "7zp7__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEIPVIEPLFTKVTEDIPGAAGPVFDKNGDFYIVAPYVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADARLGLLVVQTDGTFEEIAKKDSEGRRMQGCAYCAFDYEGNLWITAPAGEVAPADFTISLDEKFGSIYCFTTDGQMIQVDTAFQFPAGIAVRHMNDGRPYQLIVAEQRTKKLWSYDIKGPAKIENKKVWGHIPGTHEGGASGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSALHFKPQTKTIFVTEHENNAVWKFEWQRNGKKQYCETLK"}, "smiles": ["O=C1Nc2ccccc2[C@@]23OCC[C@@H]2C[C@@H]13"], "ccd_codes": ["JRP"]}, "8qtl__1__1.A_1.B__1.G": {"sequences": {"1.A": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.B": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.C": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.D": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.E": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR"}, "smiles": ["CC1=NCCC[C@@]12CCCCC21OCCO1", "CC1=NCCC[C@@]12CCCCC21OCCO1", "CC1=NCCC[C@@]12CCCCC21OCCO1"], "ccd_codes": ["WSP", "WSP", "WSP"]}, "7gm3__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1"], "ccd_codes": ["DMS", "RG9"]}, "7fis__1__1.D__1.CA_1.Y": {"sequences": {"1.D": "GAGAGAGAGAGMFRLTRLSNKPILSPIKEHEWEKEAVFNAAVIYEGNKFHLFYRASNNKFVLNTEKPEEKYKFVSSIGYAVSEDGINFERFDKPVLVGEIPQEAWGVEDPRITKIDNKYYMLYTGFGGRDWLDFRICMVWSDDLKNWKGHRIVLDEPNKDAALLSEKINGKYVLFHRRMPDIWIAYSDDLVNWYNHKIIMSPKSHTWESKKIGIAGPPIKREDGWLLIYHGVDNNNVYRLGVALLDLKDPSKVIARQKEPILEPELDWEINGLVPNVVFSCGAVEVNDMYYVYYGAADTHIGVAVIEKEKVKF", "1.A": "GAGAGAGAGAGMFRLTRLSNKPILSPIKEHEWEKEAVFNAAVIYEGNKFHLFYRASNNKFVLNTEKPEEKYKFVSSIGYAVSEDGINFERFDKPVLVGEIPQEAWGVEDPRITKIDNKYYMLYTGFGGRDWLDFRICMVWSDDLKNWKGHRIVLDEPNKDAALLSEKINGKYVLFHRRMPDIWIAYSDDLVNWYNHKIIMSPKSHTWESKKIGIAGPPIKREDGWLLIYHGVDNNNVYRLGVALLDLKDPSKVIARQKEPILEPELDWEINGLVPNVVFSCGAVEVNDMYYVYYGAADTHIGVAVIEKEKVKF", "1.B": "GAGAGAGAGAGMFRLTRLSNKPILSPIKEHEWEKEAVFNAAVIYEGNKFHLFYRASNNKFVLNTEKPEEKYKFVSSIGYAVSEDGINFERFDKPVLVGEIPQEAWGVEDPRITKIDNKYYMLYTGFGGRDWLDFRICMVWSDDLKNWKGHRIVLDEPNKDAALLSEKINGKYVLFHRRMPDIWIAYSDDLVNWYNHKIIMSPKSHTWESKKIGIAGPPIKREDGWLLIYHGVDNNNVYRLGVALLDLKDPSKVIARQKEPILEPELDWEINGLVPNVVFSCGAVEVNDMYYVYYGAADTHIGVAVIEKEKVKF", "1.C": "GAGAGAGAGAGMFRLTRLSNKPILSPIKEHEWEKEAVFNAAVIYEGNKFHLFYRASNNKFVLNTEKPEEKYKFVSSIGYAVSEDGINFERFDKPVLVGEIPQEAWGVEDPRITKIDNKYYMLYTGFGGRDWLDFRICMVWSDDLKNWKGHRIVLDEPNKDAALLSEKINGKYVLFHRRMPDIWIAYSDDLVNWYNHKIIMSPKSHTWESKKIGIAGPPIKREDGWLLIYHGVDNNNVYRLGVALLDLKDPSKVIARQKEPILEPELDWEINGLVPNVVFSCGAVEVNDMYYVYYGAADTHIGVAVIEKEKVKF"}, "smiles": ["O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", "[Zn+2]", "O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", "[Zn+2]", "O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", "[Zn+2]", "O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", "[Zn+2]", "[Zn+2]", "O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"], "ccd_codes": ["M1P", "ZN2", "M1P", "ZN2", "M1P", "ZN2", "M1P", "ZN2", "ZN2", "M1P"]}, "8a7i__1__1.A__1.C": {"sequences": {"1.A": "GPRTQPAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKQ"}, "smiles": ["CCCn1cc(-c2ccc3c(c2)c(C)cn3CC2CCNCC2)c2sc(C(=O)NC3CCS(=O)(=O)CC3)cc2c1=O"], "ccd_codes": ["L8L"]}, "7qg3__1__1.A__1.C": {"sequences": {"1.A": "GENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O"], "ccd_codes": ["B4U"]}, "7u8w__1__1.A__1.C": {"sequences": {"1.A": "PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNLGTIARSGSKAFLDALQNQAEASSKIIGQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMFDVSRELGSSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET"}, "smiles": ["O=C(c1ccc(O)c(C(=O)n2cc3ccc(F)cc3c2)c1)n1cc2cccc(F)c2c1"], "ccd_codes": ["KUC"]}, "8ces__1__1.A__1.C": {"sequences": {"1.A": "MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVINFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKILFLQQSIFRFLNIPTTSTEKVSHE"}, "smiles": ["Nc1ncnc2c1c(C#Cc1nc3ccccc3[nH]1)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["UH2"]}, "5se2__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccccc2)nc1CCc1ccc2ccccc2n1"], "ccd_codes": ["IBY"]}, "7y02__1__1.A__1.B_1.C": {"sequences": {"1.A": "MHHHHHHIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["Nc1nc2nc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)cnc2c(=O)[nH]1", "Nc1nc2nc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)cnc2c(=O)[nH]1"], "ccd_codes": ["IEZ", "IEZ"]}, "7yp6__1__1.A__1.D_1.E_1.L": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRILFATVSEKSHLFTMVPLAWSLAAAGHEVHVASNPALTASIKSTGLTAVPVGKDHNLHEMLTENRDSLENPLSDWSTPELDRHSWEQVLMKFKVSVMFAYQTYNDCMVHELVDYARHWQPDLVIWDPVTYAGPVAARVVGAAHARLLWCIDIYAKMREVFLARLAEQPEERREDPMADWLGGILGRYGHTFDEEVVVGQWTIDQIPTSLQLPLSLRRVPVRYLPHNGPSEIPDWLREAPGRPRVVLTSGVSARAALGGTFMPVADMINTLGSMDIDVVAALPPEEVEALEKVPANTRIVDFVPLHALLPGASVLIHHGGFGSWGTALVNGVPQFIPTIRYADWWNKGTSLHEAGAGLVVHASELTAEVLRESVERLVEDASYREAAERLREENQRTPTPHDVVPVIEELTAEHGR", "1.B": "MGSSHHHHHHSSGLVPRGSHMRILFATVSEKSHLFTMVPLAWSLAAAGHEVHVASNPALTASIKSTGLTAVPVGKDHNLHEMLTENRDSLENPLSDWSTPELDRHSWEQVLMKFKVSVMFAYQTYNDCMVHELVDYARHWQPDLVIWDPVTYAGPVAARVVGAAHARLLWCIDIYAKMREVFLARLAEQPEERREDPMADWLGGILGRYGHTFDEEVVVGQWTIDQIPTSLQLPLSLRRVPVRYLPHNGPSEIPDWLREAPGRPRVVLTSGVSARAALGGTFMPVADMINTLGSMDIDVVAALPPEEVEALEKVPANTRIVDFVPLHALLPGASVLIHHGGFGSWGTALVNGVPQFIPTIRYADWWNKGTSLHEAGAGLVVHASELTAEVLRESVERLVEDASYREAAERLREENQRTPTPHDVVPVIEELTAEHGR"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C[C@@H](O)CO", "C[C@@H](O)CO", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C[C@@H](O)CO"], "ccd_codes": ["UDP", "HP3", "HP3", "UDP", "HP3"]}, "8dub__1__1.A__1.C": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CCN1CC[C@H](Oc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1", "CCN1CC[C@H](Oc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1"], "ccd_codes": ["TTU", "TTU"]}, "7r7e__1__1.A__1.C_1.D_1.F": {"sequences": {"1.A": "SNAVGQFANFVDLLQYRAKLQARKTVFSFLADGEAESAALTYGELDQKAQAIAAFLQANQAQGQRALLLYPPGLEFIGAFLGCLYAGVVAVPAYPPRPNKSFDRLHSIIQDAQAKFALTTTELKDKIADRLEALEGTDFHCLATDQVELISGKNWQKPNISGTDLAFLQYTSGSTGDPKGVMVSHHNLIHNSGLINQGFQDTEASMGVSWLPPYHDMGLIGGILQPIYVGATQILMPPVAFLQRPFRWLKAINDYRVSTSGAPNFAYDLCASQITPEQIRELDLSCWRLAFSGAEPIRAVTLENFAKTFATAGFQKSAFYPCYGMAETTLIVSGGNGRAQLPQEIIVSKQGIEANQVRPAQGTETTVTLVGSGEVIGDQIVKIVDPQALTECTVGEIGEVWVKGESVAQGYWQKPDLTQQQFQGNVGAETGFLRTGDLGFLQGGELYITGRLKDLLIIRGRNHYPQDIELTVEVAHPALRQGAGAAVSVDVNGEEQLVIVQEVERKYARKLNVAAVAQAIRGAIAAEHQLQPQAICFIKPGSIPKTSSGKIRRHACKAGFLDGSLAVVGEWQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "O=[P@@]([O-])(O)O[P@](=O)([O-])O", "[Mg+2]"], "ccd_codes": ["AMP", "POP", "MG"]}, "7rbw__1__1.A__1.C": {"sequences": {"1.A": "MGSHHHHHHGRSHHEEGHHDHEDLKDDHDPFLPEDHKKALFVYQKPALNNINFAFKMYRQLARDHPTENIVISPVSISSALALLSLGAKGHTHSQIVERLGYNTSEIPEQQIHESFHKQLDVVDDKDRDLEFEHGNALFTCKEHKIHQTFLDDAKKFYHSEVIPTDFKNTEEAKNQINSYVEKSTHGKITNILDSVDQDAMIALINFIYLRANWQHPFDEKLTKEGDFHVDKDTTVKVPFMRRRGIYKMAYTDDIIMVTIPYNGSVEMFLAMTKMGKLSELEQNLNRERSLKWREIMQYQLIDLSLPKLSVSGILNLKETLSKLGIVDVFSNHADLSGITDESHLKVSKAIHKAMMSFDEHGTEAAPATAAEADPLMLPPHFKFDYPFIFRVQDLKTKNPLLVGRIANPQK"}, "smiles": ["C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\\N=C(/C=C4\\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O"], "ccd_codes": ["BLA"]}, "8ou5__1__1.A_1.C__1.E": {"sequences": {"1.A": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD", "1.C": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD", "1.B": "AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD"}, "smiles": ["Nc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(C(F)(F)F)c1"], "ccd_codes": ["W1X"]}, "7qzl__1__1.B__1.F_1.H": {"sequences": {"1.B": "VPRGSSKRPIRIIQWGCGLMGQTLIRTLREKGAELVGAIDHNAARRDRDAGEVAGLGQSLGVRIHPPDQADAVFREARADVCILCTRSIMSELAGALRVAARHGVNAITIGEEAFYPWTTSQALTEELDQLARANDCTLTGSGFQDVFAGNLITVLAGATHRIDRIVGLTQYNADDYGSALAQKHGVGLDPETFAARIGASNSPSYVWNSNEWLCAQLGWRVRDIRQQLLPTTHTGTLRSASLGREVPAGHATGMKAVVVTETHEGPVIETHCVGKLYAPGEVDLNEWTLRGEPDTTVTIRQPATPALTCATVLNRLPQLLAAPPGFVTTDRFTPATYVSRLETEA", "1.A": "VPRGSSKRPIRIIQWGCGLMGQTLIRTLREKGAELVGAIDHNAARRDRDAGEVAGLGQSLGVRIHPPDQADAVFREARADVCILCTRSIMSELAGALRVAARHGVNAITIGEEAFYPWTTSQALTEELDQLARANDCTLTGSGFQDVFAGNLITVLAGATHRIDRIVGLTQYNADDYGSALAQKHGVGLDPETFAARIGASNSPSYVWNSNEWLCAQLGWRVRDIRQQLLPTTHTGTLRSASLGREVPAGHATGMKAVVVTETHEGPVIETHCVGKLYAPGEVDLNEWTLRGEPDTTVTIRQPATPALTCATVLNRLPQLLAAPPGFVTTDRFTPATYVSRLETEA"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "CCCCCN"], "ccd_codes": ["NAP", "AML"]}, "8e81__1__1.A__1.B": {"sequences": {"1.A": "MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH"}, "smiles": ["CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C1"], "ccd_codes": ["UU6"]}, "5sf1__1__1.A__1.E": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1c(C(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12"], "ccd_codes": ["IJ0"]}, "8px8__1__1.A__1.D": {"sequences": {"1.A": "GSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD"}, "smiles": ["CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(Br)ccc32)C1"], "ccd_codes": ["I0U"]}, "7fhs__1__1.A__1.E_1.G": {"sequences": {"1.A": "GSSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADE"}, "smiles": ["CCOc1cc(/C=C2\\SC(=S)NC2=O)ccc1O", "OCC(O)CO"], "ccd_codes": ["4VZ", "CRY"]}, "7bcf__1__1.A__1.H": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C([O-])COc1ccc(N2C(=O)CCC2=O)cc1"], "ccd_codes": ["T9W"]}, "7gld__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["N#CCNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["R8I"]}, "7vb3__1__1.A_1.B__1.R_1.T_1.U": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMASLPVSFAKPDKNGVITCKAIMLKEAKLPGMSYADTVQIIDIQVDPPQNVELRVKMLCASVCRTDILTIEGFMAPTQFPKINGHEGVGIIESMGPDTKNFKVGDVIVAPTLGECQTCSSCRSGRTNFCQNYGANESALEPDGTSRFSYIDSDGKKKLLYYKLGCSTWTQYMVVDSNYATKLNEIAPELPPPHGSILSCAFATGYGAVWLDAAVQEGDSVAIFGVGSVGISAVIAAKELKAKQIIVVDRNEYKLKMAMELGATHCINSEKLPEGVTPSQAVRKLTPKEVGVDASIESSGYDVFMNEAMKAAIHGKAKTVITGEGIYENDRIFFDFKDFLFGGNVVGNVTGRVRIHSDFPGLLRKAQEPVIRAGMDKILGYDAATMKCKYEVDIREGTPALLKALEEVENVDCVKLVIKLNDY", "1.B": "MGSSHHHHHHSSGLVPRGSHMMASLPVSFAKPDKNGVITCKAIMLKEAKLPGMSYADTVQIIDIQVDPPQNVELRVKMLCASVCRTDILTIEGFMAPTQFPKINGHEGVGIIESMGPDTKNFKVGDVIVAPTLGECQTCSSCRSGRTNFCQNYGANESALEPDGTSRFSYIDSDGKKKLLYYKLGCSTWTQYMVVDSNYATKLNEIAPELPPPHGSILSCAFATGYGAVWLDAAVQEGDSVAIFGVGSVGISAVIAAKELKAKQIIVVDRNEYKLKMAMELGATHCINSEKLPEGVTPSQAVRKLTPKEVGVDASIESSGYDVFMNEAMKAAIHGKAKTVITGEGIYENDRIFFDFKDFLFGGNVVGNVTGRVRIHSDFPGLLRKAQEPVIRAGMDKILGYDAATMKCKYEVDIREGTPALLKALEEVENVDCVKLVIKLNDY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "[Zn+2]", "OCC(O)CO"], "ccd_codes": ["NAD", "ZN2", "CRY"]}, "7pd6__1__1.A_1.B__1.K": {"sequences": {"1.A": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.B": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.C": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.D": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL", "1.E": "ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYVPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL"}, "smiles": ["CC(c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC#N", "CC(c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC#N", "CC(c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC#N", "CC(c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC#N"], "ccd_codes": ["7II", "7II", "7II", "7II"]}, "7fgw__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV", "1.B": "MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", "[H]/N=C(/N)c1ccccc1", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1", "O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1"], "ccd_codes": ["NDP", "CP6", "BEN", "NDP", "CP6", "UMP", "UMP"]}, "8jkr__1__1.A__1.B_1.G_1.H_1.I": {"sequences": {"1.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH", "2.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO", "[Fe+3]", "[Fe+3]", "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO", "[Fe+3]", "[Fe+3]"], "ccd_codes": ["U25", "CRY", "FE", "FE", "U25", "CRY", "FE", "FE"]}, "8uob__1__1.A__1.B": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1"], "ccd_codes": ["XB5"]}, "8smg__1__1.B_2.A__1.C": {"sequences": {"1.B": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "2.A": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "1.A": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS", "2.B": "SMKTKMSFGEALEVLKQGMQVYRSGWNGKNMFLFLKSSDALASDFGFGFGEYINEPVFGNIIFIKTADNKIHAWVPSQTDVLAEDWDIVS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O", "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O"], "ccd_codes": ["MF6", "MF6"]}, "8sz3__1__1.A_2.B__1.G": {"sequences": {"1.A": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC", "2.B": "MSVGRRRIKLLGILMMANVFIYFIMEVSKSSSQEKNGKGEVIIPKEKFWKISTPPEAYWNREQEKLNRQYNPILSMLTNQTGEAGRLSNISHLNYCEPDLRVTSVVTGFNNLPDRFKDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC"}, "smiles": ["C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(Br)cn1"], "ccd_codes": ["X18"]}, "8hnz__1__1.A__1.B_1.D_1.E": {"sequences": {"1.A": "GSTLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVKLLEDSRFSSEAAQASGAPRQSPVELRAPGTRGDAIAMLREAGLRSVLADGLGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTLLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGTPGEHLLKLIAEAPVDQGPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGEVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCVIEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C1N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N2CCC[C@@H]12", "O=C1N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N2CCC[C@@H]12"], "ccd_codes": ["HEM", "3I5", "3I5"]}, "8pqr__1__1.A_1.B_1.C__1.E": {"sequences": {"1.A": "KRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVELGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.B": "KRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVELGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.C": "KRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVELGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.D": "KRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVELGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM"}, "smiles": ["O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12", "O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12", "O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12", "O=c1[nH]cnc2c(C[NH+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12"], "ccd_codes": ["DIH", "DIH", "DIH", "DIH"]}, "7qt6__1__1.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF"}, "smiles": ["CN1CCCc2ccc(S(N)(=O)=O)cc21"], "ccd_codes": ["RZJ"]}, "7u30__1__1.A__1.I": {"sequences": {"1.A": "MDYKDDDDKAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL", "1.B": "NLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE"}, "smiles": ["Nc1ncnc2c1nc1n2[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)[C@@H](c2ccc(F)c(F)c2)CCN1"], "ccd_codes": ["LB3"]}, "8apt__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS", "2.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS"}, "smiles": ["NCc1cccc(CNc2ccc(C(N)=O)cn2)c1"], "ccd_codes": ["NN9"]}, "8a8l__1__1.A__1.B_1.G": {"sequences": {"1.A": "GSLKVYNSIFDQAYEIDPIPYFNFLRKHDPVHYEESIDAYFVSKYKDVKYILKNNDIFNTKTLAKRAEPVMKDRVLAQMSGQEHKSKKKAILKGMTGKYLENLMPILEKRTNDIINKHIEKKEIDIVNDFGKVFAVQSSMDLLGINLENYEKIREWHNGIAKFITSFNLNDEEIKYSLECSDKLENYLMPLIKDRKKSTKDDLISILLEYKNDENSISDTEILALSLNVLLAATEPVDKTLAYLFYNLLKNPEQFESVKNNPKLIKNAIIETLRYNSPVQLIPRQVSKPFIFNNTELQAGDTVICMIGSANRDPEAYSNPDEFNIHRSSDNKSPFTSHSQNLSFGTGVHTCVGASFSLIQLEMVAILLLKRLKNIKLKTMEITEHGIYTRGPKSMVISFD"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "COc1ccc2[nH]c3c(c2c1)CCNC3"], "ccd_codes": ["HEM", "LBJ"]}, "7qgm__1__2.A__2.B_2.C_2.E": {"sequences": {"2.A": "MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSGGGGAGGGGGTKHHHHHH", "1.A": "MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNDGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSGGGGAGGGGGTKHHHHHH"}, "smiles": ["[Zn+2]", "[Zn+2]", "Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\\OCc1ccc(Cl)cc1", "[Zn+2]", "[Zn+2]", "Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\\OCc1ccc(Cl)cc1"], "ccd_codes": ["ZN2", "ZN2", "BOI", "ZN2", "ZN2", "BOI"]}, "7vyj__1__1.B__1.DA_1.T_1.U": {"sequences": {"1.B": "MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH", "1.A": "MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH"}, "smiles": ["OCCOCCO", "[Fe+3]", "NC(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["PEG", "FE", "CA0"]}, "8qg1__1__1.D__1.S_1.T": {"sequences": {"1.D": "MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCTPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGRLIRQTLEKFPEEWEKYRKKSASLPLAGHHHHHH", "1.A": "MFKTEFEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLADMLELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALENILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNEILSRYT", "1.B": "MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCTPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGRLIRQTLEKFPEEWEKYRKKSASLPLAGHHHHHH", "1.C": "MFKTEFEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLADMLELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALENILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNEILSRYT"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["FMN", "APR"]}, "7xpu__1__2.A__2.C_2.D": {"sequences": {"2.A": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "1.A": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "1.B": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT", "2.B": "GSSHHHHHHSSGENLYFQHMSGRDISTAVVVTTISDGGFLDRLAPALRDAGARLIVIPDRNTGPALFAACERHRRLGLDVVCPSVAEQQDLLERLAVPDLIPYHSDNRRNVGYLMAWMEGFDVIVSMDDDNLPTTDDFVERHQVVCQGPRTQPVTASSDGWFNNCALLEVEPTEVFPRGFPFHARPAHAQARTSVCERPADVRINAGLWLGDPDVDAITRLAVRPNALAHSGGSVVLAEGTWCPVNAQNTAVHRDALPAYYFLRMGQPVDGVPMERFGDIFSGYFVQVCAQHLGHAVRFGDPVVEHPRNEHDLLDDLHKEVPAVRLLDDILDHLRDHPLEGGDYLETYESLSYALQEIAERVNGRAWSPDARAFLHRSAHLMRSWTGALRTVAGT"}, "smiles": ["C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", "[Mn+2]", "C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", "[Mn+2]", "C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", "[Mn+2]", "C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", "[Mn+2]"], "ccd_codes": ["GFB", "MN", "GFB", "MN", "GFB", "MN", "GFB", "MN"]}, "7yoq__1__1.B__1.D": {"sequences": {"1.B": "MMEKLKEIEKVTKAIKEKILNHYGYIRVITHHDTDGLSSGGILAKMLMRTNKLFHLTVVEHLSKEVIEKLAKENEVNKPLFIFADMGSGQIEEIIKHNFNAIILDHHPPVIKDSFINENIIQLNPHIFGVDGSREITASGVCYLVAREFGYYDLSVLAIVGIIGDMQYNPLLGLNKFIVNEAREYRYVKIMNDIVYNIYDVEIYKAIAYCTKPYIPDLASEGKAFKFLKDIGIDPNKKQLDDTDKKKLLSAIIFKYPKIENLLIDRYLIEHKVRDAFLLSEMLNAVGRNGLFAVGIGICLEDDECIKIGNQILWEYKKNLINELKSVKLKKLNNIYYFEGKKGMIGIIASILVDDKPVIGYHIEGDIAKFSARGNRDLVNRGLNLSVAMAVAKEFGGNGGGHDVASGAVVSKDKVQEFLKRVDEIIGEQLRR", "1.A": "MMEKLKEIEKVTKAIKEKILNHYGYIRVITHHDTDGLSSGGILAKMLMRTNKLFHLTVVEHLSKEVIEKLAKENEVNKPLFIFADMGSGQIEEIIKHNFNAIILDHHPPVIKDSFINENIIQLNPHIFGVDGSREITASGVCYLVAREFGYYDLSVLAIVGIIGDMQYNPLLGLNKFIVNEAREYRYVKIMNDIVYNIYDVEIYKAIAYCTKPYIPDLASEGKAFKFLKDIGIDPNKKQLDDTDKKKLLSAIIFKYPKIENLLIDRYLIEHKVRDAFLLSEMLNAVGRNGLFAVGIGICLEDDECIKIGNQILWEYKKNLINELKSVKLKKLNNIYYFEGKKGMIGIIASILVDDKPVIGYHIEGDIAKFSARGNRDLVNRGLNLSVAMAVAKEFGGNGGGHDVASGAVVSKDKVQEFLKRVDEIIGEQLRR"}, "smiles": ["Nc1ccn(-c2oc(COP(=O)(O)O)c(O)c2O)c(=O)n1"], "ccd_codes": ["IY0"]}, "8dvh__1__1.A__1.C_1.D": {"sequences": {"1.A": "GVEPQVGIVNGLAVYGPNSGSLLEIEVSVTAAQDKGSINITGIAEEESIGSQSKSIRRKSMAKGSVENVLTVLRTMGMKPSDYDIHINFPGGIPIDGPSAGIAMAAGIFSAIHKIPIDNTVAMTGEISLNGLVKPIGGVIPKIKAAKQSGAKKVIIPYENQQAILKQIDGIEIIAVKTFQEVLDEILVNPPTEQKPFHIEINKESV", "1.B": "GVEPQVGIVNGLAVYGPNSGSLLEIEVSVTAAQDKGSINITGIAEEESIGSQSKSIRRKSMAKGSVENVLTVLRTMGMKPSDYDIHINFPGGIPIDGPSAGIAMAAGIFSAIHKIPIDNTVAMTGEISLNGLVKPIGGVIPKIKAAKQSGAKKVIIPYENQQAILKQIDGIEIIAVKTFQEVLDEILVNPPTEQKPFHIEINKESV"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O", "[Na+]"], "ccd_codes": ["BO2", "NA"]}, "8gzc__1__1.A__1.F": {"sequences": {"1.A": "GPSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRF"}, "smiles": ["COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1"], "ccd_codes": ["KQO"]}, "5si7__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CC1(C)C(=O)NC(=O)c2c1ccc1nc(Cc3ccccc3)[nH]c21"], "ccd_codes": ["JML"]}, "7gc3__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccnc1)N1CCC[C@H]1c1noc(C2CC2)n1"], "ccd_codes": ["L7V"]}, "7uff__1__1.A__1.C_1.E": {"sequences": {"1.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSAKNADNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH", "2.B": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSAKNADNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1"], "ccd_codes": ["HEM", "NYF", "HEM", "NYF"]}, "7ngi__1__2.A__2.C": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)NCCc2ccccc2F)CC1", "CC1CCN(C(=O)NCCc2ccccc2F)CC1"], "ccd_codes": ["U9T", "U9T"]}, "8ow9__1__1.A_1.B__1.G": {"sequences": {"1.A": "MAILIADSGSTKTHWNVLDQGRVIGEIFTKGMNPFFQTPEEMGREIERTLLPQLNSNRFCEVHFFGAGCIPEKVPVVRNVLKGCLDVSSLIEVDTDMLAAAKASCGRSPGIVCIMGTGSNSCFYDGEKIAANVSPLGFILGDEGSGAVLGKLLIGDLLKNQMGEELKEKFLRQYELTPANIIERVYRQPFPNRFLAGISPFLAENIEHPAIHSLVLNAFKSFLTRNVMQFDYTRYKAHFIGSVAYYYKDILEEAAAATGIRTGTIVRNPMEGLRTYYSTVAKTVLEHHHHHH", "1.B": "MAILIADSGSTKTHWNVLDQGRVIGEIFTKGMNPFFQTPEEMGREIERTLLPQLNSNRFCEVHFFGAGCIPEKVPVVRNVLKGCLDVSSLIEVDTDMLAAAKASCGRSPGIVCIMGTGSNSCFYDGEKIAANVSPLGFILGDEGSGAVLGKLLIGDLLKNQMGEELKEKFLRQYELTPANIIERVYRQPFPNRFLAGISPFLAENIEHPAIHSLVLNAFKSFLTRNVMQFDYTRYKAHFIGSVAYYYKDILEEAAAATGIRTGTIVRNPMEGLRTYYSTVAKTVLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["AMU"]}, "7gis__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12"], "ccd_codes": ["DMS", "QIQ"]}, "5si8__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(C(=O)N2CCOCC2)c(C(=O)Nc2cc3nc(-c4ccccc4)cn3cc2C#N)n1"], "ccd_codes": ["JMU"]}, "5shg__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1ccc2nc(N)c3c(C)nc(-c4ccccc4Cl)n3c2n1"], "ccd_codes": ["JFO"]}, "8tbs__1__1.A_1.B__1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.B": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.C": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS", "1.D": "MGSSHHHHHHSSGLVPRGSELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS"}, "smiles": ["[Mn+2]", "CC(=O)C(=O)O", "[Mn+2]", "CC(=O)C(=O)O", "[Mn+2]", "CC(=O)C(=O)O", "[Mn+2]", "CC(=O)C(=O)O", "Cn1c2nc(Cc3cc[nH]n3)sc2c2cnn(Cc3cccc(N)n3)c(=O)c21", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O", "Cn1c2nc(Cc3cc[nH]n3)sc2c2cnn(Cc3cccc(N)n3)c(=O)c21", "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "PYR", "MN", "PYR", "MN", "PYR", "MN", "PYR", "HVI", "BFP", "HVI", "BFP"]}, "7myd__1__1.A__1.C_1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTLDGTAESTR", "1.B": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTLDGTAESTR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCC(O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["FMN", "CRY", "FMN"]}, "8gja__1__1.A_1.B__1.G_1.H": {"sequences": {"1.A": "KDERSQLSIVTFSEQLDQILGGGVPLTKITEICGAPGVGKTQLSMQLSVDVQIPKCFGGVEGQAIYIDTEGSFIVDRVVDIATATVQHCQHIASIENNAEQADSMQSLTMESILEGIHYFRCHDYVQLLALVHTLPDFLKQHPQICLIVVDSIAFPFRHHFEDYALRTRLLNGLAQSFIKLAVDFKLAVLLTNQMTTKISASQQETSHLIPALGESWGHSSTIRLILYWQEKSRYALLYKSPSHKQISVPFQITTAGIRDVCPTSGDLISMDVGQEQAEHHHHHHHH", "1.B": "MDELDLNPRIIYSIKKAHLHDYGTILSLSAADIQRMTRLSASDVHQLQKTVAERIRRTPHTTAFHLHRRSGPAELNRDHLTTGCQQLDSFLRGGILTRTLTEIAGESASGKTQLCMQLCLTVQLPEQMGGLGGGAVYICTEDVFPNKRLVQMISQLKQRAHDVKVKDICFTDNIFIEHAAELDDLHYCVSKKVPVLLAQRHVKLIIIDSIAALFRCEHDSQSLQERARLMQLIASKLLQLANQFNVPAICVNQVSDVVEQHPSLLHQRKVIPTLGISWANHVTVRLMLMRTNYKLPVQQKNIEGDVIGSLDVQIRTMEVLFAPHLPNSLCRFIVDQDGVKGLPAKLN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "F[Be-](F)F"], "ccd_codes": ["ADP", "BEF"]}, "8gtg__1__1.A__1.C": {"sequences": {"1.A": "MEILNEEKKSKVHYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIAAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSETIQARKAVKATLVLLPLLGITYMLAFVNPGEDEVSRVVFIYFNAFLESFQGFFVSVFACFLNSEVRSAAAAHHHHHHHHHH", "1.B": "NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLSVAKSELDKAIGRNSNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRSALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIATFRTGTWDAY"}, "smiles": ["COCCN(CCOC)c1nc(C)nc2c(-c3c(OC)cc(Br)cc3OC)c(C)nn12"], "ccd_codes": ["CW9"]}, "7taz__1__1.A__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "GPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2F)c1"], "ccd_codes": ["VM5"]}, "7ts7__1__1.A_1.B__1.J_1.K_1.L": {"sequences": {"1.A": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV", "1.B": "CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CNCCCc1cc(C)cc(N)n1"], "ccd_codes": ["HEM", "BH4", "KKU"]}, "7u8z__1__1.A__1.F_1.G": {"sequences": {"1.A": "SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR"}, "smiles": ["CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)cc1", "[Zn+2]"], "ccd_codes": ["M0I", "ZN2"]}, "8u37__1__1.A__1.B": {"sequences": {"1.A": "GPSEDRKQPSNNLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRNLKLDNVMLDSEGHIKIADFGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVCGKGAENFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFEYVNPQFVHPILQSAV"}, "smiles": ["CO[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC[C@@H]1N"], "ccd_codes": ["V5U"]}, "8ie6__1__1.A__1.B": {"sequences": {"1.A": "MTVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKPKDTQQALSLEHHHHHH"}, "smiles": ["COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1"], "ccd_codes": ["8KZ"]}, "7u0r__1__1.B__1.I_1.J_1.K_1.L": {"sequences": {"1.B": "GSHMTVKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIKGMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDKPLFKQVFWIDEKRALRPMLAPNLYSVMRDLRDHTDGPVKIFEMGSCFRKESHSGMHLEEFTMLALADMGPRGDATEVLKNYISVVMKAAGLPDYDLVQEESDVYKETIDVEINGQEVCSAAVGPHYLDAAHDVHEPWSGAGFGLERLLTIREKYSTVKKGGASISYLNGAKIN", "1.A": "GSHMTVKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIKGMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDKPLFKQVFWIDEKRALRPMLAPNLYSVMRDLRDHTDGPVKIFEMGSCFRKESHSGMHLEEFTMLALADMGPRGDATEVLKNYISVVMKAAGLPDYDLVQEESDVYKETIDVEINGQEVCSAAVGPHYLDAAHDVHEPWSGAGFGLERLLTIREKYSTVKKGGASISYLNGAKIN"}, "smiles": ["O=C(O)C(Cc1cccc(C(F)(F)F)c1)C(=O)O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["LE0", "ANP", "MG", "MG"]}, "8goy__1__1.A_1.B__1.E": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHSASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHSASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1"], "ccd_codes": ["JV6"]}, "8jjq__1__1.A__1.D": {"sequences": {"1.A": "MSNPSLVIVSPALPGANNGNWRTAQRWKALLSPVCSARVVQQWPDADASADTVMLALHARRSAESIAHWAHAHPGRGLGVVLTGTDLYQDIGSDPQAQRSLQLAQRLVVLQALGAEALPPECRAKARVVYQSTSARAELPKSARQLRAVMVGHLRQVKSPQTLFDAARLLCGREDIRIDHIGDAGDAGLGELARALASDCPGYRWLGALPHAQTRQRIQRAHVLVHTSALEGGAHVIMEAVRSGTPVLASRVPGNVGMLGNDYAGYFPHGDAAALAALLEACRAGQGSKDRAAGLLDSLRTQCALRAPLFDPRAEQAALFQLLNELQPPPP"}, "smiles": ["CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O"], "ccd_codes": ["UD2"]}, "7ukp__1__1.A_1.B__1.S_1.V": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(/N)c1ccc(N2C[C@H](CN3CCN(CCC(=O)O)CC3)OC2=O)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "NJ9", "HSR-HSR"]}, "7gjz__1__1.A_1.B__1.I_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cc(Cl)cc(N2CCN(C(=O)c3ccco3)CC2)c1)Nc1cncc2ccccc12", "CS(C)=O"], "ccd_codes": ["QRF", "DMS"]}, "7v6x__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1ccccc1Cn1nnc2ccc(C(=O)[C@H]3C(=O)CCC[C@@H]3O)c(C)c2c1=O", "[Co+2]", "Cc1ccccc1Cn1nnc2ccc(C(=O)[C@H]3C(=O)CCC[C@@H]3O)c(C)c2c1=O"], "ccd_codes": ["CO", "5RJ", "CO", "5RJ"]}, "8qka__1__1.A__1.D": {"sequences": {"1.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH", "2.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH"}, "smiles": ["CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O", "CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O"], "ccd_codes": ["VTK", "VTK"]}, "8bgx__1__1.A_1.D__1.E_1.F_1.I": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "1.D": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O", "[Na+]"], "ccd_codes": ["SAH", "QPF", "NA"]}, "8jjt__1__1.A__1.D": {"sequences": {"1.A": "MSNPSLVIVSPALPGANNGNWRTAQRWKALLSPVCSARVVQQWPDADASADTVMLALHARRSAESIAHWAHAHPGRGLGVVLTGTDLYQDIGSDPQAQRSLQLAQRLVVLQALGAEALPPECRAKARVVYQSTSARAELPKSARQLRAVMVGHLRQVKSPQTLFDAARLLCGREDIRIDHIGDAGDAGLGELARALASDCPGYRWLGALPHAQTRQRIQRAHVLVHTSALEGGAHVIMEAVRSGTPVLASRVPGNVGMLGNDYAGYFPHGDAAALAALLEACRAGQGSKDRAAGLLDSLRTQCALRAPLFDPRAEQAALFQLLNELQPPPP"}, "smiles": ["CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["UD1"]}, "8g8x__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHTSLYKKAGFLVPRGSEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG", "1.B": "MHHHHHHTSLYKKAGFLVPRGSEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG"}, "smiles": ["Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1", "Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1"], "ccd_codes": ["YT8", "YT8"]}, "7rrc__1__1.A__1.C": {"sequences": {"1.A": "MISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG"}, "smiles": ["O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)COC1"], "ccd_codes": ["6RI"]}, "7kb6__1__1.A__1.OA_1.Q_1.R": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPRVPFSDKVSLALGSVWDKIKNLFSRQESKDPAEGNGAQPEATPGDGDKPEETQEKAEKDEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTAGKTLFGKMLDYLQGSGETPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.B": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCREKGRKEKESLQQLAEVTREGFRLKKILIEEWKTAREEKQSKLLELQAGKKSLEDQVETLRAAKEEAERPEKEAKDQHRKLWEEQQAAAKARREQERAASAFQELDDNMDGMVSLAELQTHPELDTDGDGALSEEEAQALLSGDTQTDTTSFYDRVWAAIRDKYRSEVPPTDIPVPEETEPKEEKPPVLPPTEEEEEEEEEPEEEEEEEEEEEEAPPPLQPPQPPSPTEDEKMPPYDEETQAIIDAAQEARSKFEEVERSLKEMEESIRSLEQEISFDFGPSGEFAYLYSQCYELTTNEYVYRLCPFKLVSQKPKHGGSPTSLGTWGSWAGPDHDKFSAMKYEQGTGCWQGPNRSTTVRLLCGKETVVTSTTEPSRCEYLMELMTPAACPEPPPEAPSDGDSAWSHPQFEKLETKHHHHHH"}, "smiles": ["O=[N+]([O-])c1cc(-c2ncccn2)ccc1NCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O", "OCCO", "OCCOCCO"], "ccd_codes": ["XOD", "EDO", "PEG"]}, "8eqz__1__1.A__1.C": {"sequences": {"1.A": "MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSSGGSGGSSHSSLTERHKILHRLLQEGSPSDITTLSVEPD", "1.B": "MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSSGGSGGSSHSSLTERHKILHRLLQEGSPSDITTLSVEPD"}, "smiles": ["CCCCCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1"], "ccd_codes": ["WQB"]}, "8e1t__1__1.A__1.C_1.E": {"sequences": {"1.A": "SKRNVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENWPACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILDAIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDEDTLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSDYDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVDGIVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGWSFVKDNNDYYDNAARILKQMFHVAERH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "8b79__1__1.A__1.G_1.H_1.I": {"sequences": {"1.A": "GGDPHMMFGKKKNNGGSSTARYSAGNKYNTLSNNYALSAQQLLNASKIDDIDSMMGFERYVPPQYNGRFDAKDIDQIPGRVGWLTNMHATLVSQETLSSGSNGGGNSNDGERVTTNQGISGVDFYFLDEEGGSFKSTVVYDPYFFIACNDESRVNDVEELVKKYLESCLKSLQIIRKEDLTMDNHLLGLQKTLIKLSFVNSNQLFEARKLLRPILQDNANNNVQRNIYNVAANGSEKVDAKHLIEDIREYDVPYHVRVSIDKDIRVGKWYKVTQQGFIEDTRKIAFADPVVMAFDIETTKPPLKFPDSAVDQIMMISYMIDGEGFLITNREIISEDIEDFEYTPKPEYPGFFTIFNENDEVALLQRFFEHIRDVRPTVISTFNGDFFDWPFIHNRSKIHGLDMFDEIGFAPDAEGEYKSSYCSHMDCFRWVKRDSYLPQGSQGLKAVTQSKLGYNPIELDPELMTPYAFEKPQHLSEYSVSDAVATYYLYMKYVHPFIFSLCTIIPLNPDETLRKGTGTLCEMLLMVQAYQHNILLPNKHTDPIERFYDGHLLESETYVGGHVESLEAGVFRSDLKNEFKIDPSAIDELLQELPEALKFSVEVENKSSVDKVTNFEEIKNQITQKLLELKENNIRNELPLIYHVDVASGYPNIMTTNRLQPDSIKAERDCASCDFNRPGKTCARKLKWAWRGEFFPSKMDEYNMIKRALQNETFPNKNKFSKKKVLTFDELSYADQVIHIKKRLTEYSRKVYHRVKVSEIVEREAIVCQRENPFYVDTVKSFRDRRYEFKGLAKTWKGNLSKIDPSDKHARDEAKKMIVLYDSLQLAHKVILNSFYGYVMRKGSRWYSMEMAGITCLTGATIIQMARALVERVGRPLELDTDGIWCILPKSFPETYFFTLENGKKLYLSYPCSMLNYRVHQKFTNHQYQELKDPLNYIYETHSENTIFFEVDGPYKAMILPSSKEEGKGIKKRYAVFNEDGSLAELKGFELKRRGELQLIKNFQSDIFKVFLEGDTLEGCYSAVASVCNRWLDVLDSHGLMLEDEDLVSLICENRSMSKTLKEYEGQKSTSITTARRLGDFLGEDMVKDKGLQCKYIISSKPFNAPVTERAIPVAIFSADIPIKRSFLRRWTLDPSLEDLDIRTIIDWGYYRERLGSAIQKIITIPAALQGVSNPVPRVEHPDWLKRKIAT"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Ca+2]", "[Ca+2]"], "ccd_codes": ["UTP", "CA", "CA"]}, "5se0__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1cc(-c2ccccn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["IBJ"]}, "8w0b__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC2CC2)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]", "O=S(=O)([O-])[O-]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC2CC2)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC2CC2)[C@@H](O)[C@H]1O"], "ccd_codes": ["YHK", "SO4", "SO4", "YHK", "YHK"]}, "7omd__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTSKVYDPEQRKRMITGPQWWARCKQMNVLDSFINYYDSEKHAENAVIFLHGNATSSYLWRHVVPHIEPVARCIIPDLIGMGKSGKSGNGSYRLLDHYKYLTAWFELLNLPKKIIFVGHDWGAALAFHYAYEHQDRIKAIVHMESVVDVIESWDEWPDIEEAIALIKSEEGEKMVLENNFFVETVLPSKIMRKLEPEEFAAYLEPFKEKGEVRRPTLSWPREIPLVKGGKPDVVQIVRNYNAYLRASDDLPKLFIESDPGFFSNAIVEGAKKFPNTEFVKVKGLHFLQEDAPDEMGKYIKSFVERVLKNEQHHHHHH"}, "smiles": ["O=c1n(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn12", "CS(C)=O"], "ccd_codes": ["VK8", "DMS"]}, "8bgc__1__1.A__1.F": {"sequences": {"1.A": "SMSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSS"}, "smiles": ["O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12"], "ccd_codes": ["QIA"]}, "8q1m__1__1.A_1.B__1.G": {"sequences": {"1.A": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.B": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.C": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.D": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR", "1.E": "DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR"}, "smiles": ["CC1=NCCC[C@]12CCCCC21OCCO1", "CC1=NCCC[C@]12CCCCC21OCCO1", "CC1=NCCC[C@]12CCCCC21OCCO1", "CC1=NCCC[C@]12CCCCC21OCCO1", "CC1=NCCC[C@]12CCCCC21OCCO1"], "ccd_codes": ["ILR", "ILR", "ILR", "ILR", "ILR"]}, "8t5k__1__1.A_2.A__1.B_2.B": {"sequences": {"1.A": "SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEV", "2.A": "SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEV"}, "smiles": ["Cc1sc2ncn3c(SCC(=O)O)nnc3c2c1C", "Cc1sc2ncn3c(SCC(=O)O)nnc3c2c1C"], "ccd_codes": ["YGI", "YGI"]}, "8rcw__1__1.A__1.C": {"sequences": {"1.A": "ELGSLIRATNLWGYTDLMRELGADPLPFLRRFDIPPGIEHQEDAFMSLAGFVRMLEASAAELDCPDFGLRLARWQGLGILGPVAVIARNAATLFGGLEAIGRYLYVHSPALTLTVSSTTARSNVRFGYEVTEPGIPYPLQGYELSMANAARMIRLLGGPQARARVFSFRHAQLGTDAAYREALGCTVRFGRTWCGFEVDHRLAGRPIDHADPETKRIATKYLESQYLPS"}, "smiles": ["O=C(CCC(F)(F)F)N1CCC(c2ccc(F)cc2)CC1"], "ccd_codes": ["YQF"]}, "7vez__1__1.A_1.D__1.E": {"sequences": {"1.A": "MPVPNGATFPPCARKMERADGPATVLAIGTANPPNVFDQSTYPDFYFNITNSNHMTDLKTKFQRMCDKSGITKRYMYLNEEILKANPNMCAYWEKSLDVRQDMVVVEVPKLGKEAATKAIKEWGQPKSKITHVVFCTTSGVDMPGADWALTKLLGLRPSVKRLMMYQQGCFAGGTVMRVAKDLAENNKGARVLVVCSELTAVTFRGPSETHLDSLVGQALFGDGASAIIVGADPIPEVERPWFEIHYVASNILPDSDGAIDGHLREVGLTFHLMKDVPGIISKNIGTVLKDAFEKVFGNEEGEVPSYNDVFWIAHPGGPAILDQVEQKLQLKTEKMAASRQVLSDYGNMSSACVLFIMDHLRKKSVEQKLATSGEGYEWGLLLGFGPGLTCETVVLRSVPLATE", "1.D": "MPVPNGATFPPCARKMERADGPATVLAIGTANPPNVFDQSTYPDFYFNITNSNHMTDLKTKFQRMCDKSGITKRYMYLNEEILKANPNMCAYWEKSLDVRQDMVVVEVPKLGKEAATKAIKEWGQPKSKITHVVFCTTSGVDMPGADWALTKLLGLRPSVKRLMMYQQGCFAGGTVMRVAKDLAENNKGARVLVVCSELTAVTFRGPSETHLDSLVGQALFGDGASAIIVGADPIPEVERPWFEIHYVASNILPDSDGAIDGHLREVGLTFHLMKDVPGIISKNIGTVLKDAFEKVFGNEEGEVPSYNDVFWIAHPGGPAILDQVEQKLQLKTEKMAASRQVLSDYGNMSSACVLFIMDHLRKKSVEQKLATSGEGYEWGLLLGFGPGLTCETVVLRSVPLATE"}, "smiles": ["O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["NAR"]}, "7gjg__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1"], "ccd_codes": ["DMS", "QN9"]}, "7w4x__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "SIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDA"}, "smiles": ["[Zn+2]", "[Mg+2]", "CC(C)=C[C@@H]1C[C@](C)(CCO)Oc2c1c(=O)n(C)c1ncccc21"], "ccd_codes": ["ZN2", "MG", "8G7"]}, "5shc__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1oc(-c2ccccc2)nc1CCn1cccc(C(=O)Nc2cncnc2)c1=O"], "ccd_codes": ["JDU"]}, "7xi7__1__1.A__1.B": {"sequences": {"1.A": "MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND"}, "smiles": ["CCCCCCc1nc(N)nc(N)c1-c1ccccc1"], "ccd_codes": ["4RI"]}, "7y4u__1__1.A__1.B": {"sequences": {"1.A": "GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG"}, "smiles": ["CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F"], "ccd_codes": ["I94"]}, "7kkh__1__1.A_1.B__1.D": {"sequences": {"1.A": "VVTQPPSVSAAPGQEVTISCSGSSSNIGNNYVSWYQHLPGTAPKLLIYDSDKRPSGIPDRFSGSKSGTSATLGVTGLQTGDEADYYCGTWDSSLSAVMFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAPTEC", "1.B": "QVQLQESGGGLVQPGRSLRLSCAASGFTFSSYAMHWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDYDWQYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC"}, "smiles": ["CCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1"], "ccd_codes": ["91S"]}, "8ckn__1__1.A__1.B_1.C": {"sequences": {"1.A": "GMTTPGEDHAGSFYLPRLEYSTLPMAVDRGVGWKTLRDAGPVVFMNGWYYLTRREDVLAALRNPKVFSSRKALQPPGNPLPVVPLAFDPPEHTRYRRILQPYFSPAALSKALPSLRRHTVAMIDAIAGRGECEAMADLANLFPFQLFLVLYGLPLEDRDRLIGWKDAVIAMSDRPHPTEADVAAARELLEYLTAMVAERRRNPGPDVLSQVQIGEDPLSEIEVLGLSHLLILAGLDTVTAAVGFSLLELARRPQLRAMLRDNPKQIRVFIEEIVRLEPSAPVAPRVTTEPVTVGGMTLPAGSPVRLCMAAVNRDGSDAMSTDELVMDGKVHRHWGFGGGPHRCLGSHLARLELTLLVGEWLNQIPDFELAPDYAPEIRFPSKSFALKNLPLRWS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCCOCCO"], "ccd_codes": ["HEM", "PEG"]}, "7zzw__1__1.A__1.I_1.L": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["[Zn+2]", "O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1"], "ccd_codes": ["ZN2", "KKW"]}, "7ge8__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1"], "ccd_codes": ["NB0"]}, "7ngd__1__1.A__1.B": {"sequences": {"1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)NCCCCc2ccccc2)CC1", "CC1CCN(C(=O)NCCCCc2ccccc2)CC1"], "ccd_codes": ["UAB", "UAB"]}, "7r6z__1__1.A__1.C_1.E_1.F": {"sequences": {"1.A": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP", "1.B": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12", "CS(C)=O", "OCCO", "Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12", "CS(C)=O", "OCCO"], "ccd_codes": ["3I0", "DMS", "EDO", "3I0", "DMS", "EDO"]}, "7qgt__1__1.B__1.F": {"sequences": {"1.B": "MHHHHHHSSGVDLGTENLYFQSMPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQQRQMVFGVVTAIDLLNFVAAQERDQK", "1.A": "MHHHHHHSSGVDLGTENLYFQSMPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQQRQMVFGVVTAIDLLNFVAAQERDQK"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Cc1ncc(COP(=O)(O)O)c(C=O)c1O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O"], "ccd_codes": ["HEM", "PLP", "HEM", "IK2"]}, "8bst__1__1.A__1.R": {"sequences": {"1.A": "GPGTNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITAVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGCP", "1.B": "GPGTNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITAVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGCP"}, "smiles": ["C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O", "C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O"], "ccd_codes": ["KAI", "KAI"]}, "7qei__1__1.A__1.B": {"sequences": {"1.A": "MEAIIISGTEMAKHIQKEIQRGVESWVSLGNRRPHLSIILVGDNPASHTYVRNKIRAASAVGICSELILKPKDVSQEELLDVTDQLNMDPRVSGILVQLPLPDHVDERTICNGIAPEKDVDGFHIINIGRLCLDQHSLIPATASAVWEIIKRTGIQTFGKNVVVAGRSKNVGMPIAMLLHTDGEHERPGGDATVTIAHRYTPKEQLKIHTQLADIIIVAAGIPKLITSDMVKEGAAVIDVGINYVHDPVTGKTKLVGDVDFEAVKKKAGFITPVPGGVGPMTVAMLLKNTLLAAKKIIY"}, "smiles": ["Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1"], "ccd_codes": ["9L9"]}, "7v18__1__1.A__1.C": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1"], "ccd_codes": ["OTX"]}, "7x4t__1__1.A_1.B__1.C_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "MSIDWEQTFRKWSKPSSETESTKAENAERMIKAAINSSQILSTKDISVFPQGSYRNNTNVREDSDVDICVCLNTLVLSDYSLVPGMNDKLAELRTASYTYKQFKSDLETALKNKFGTLGVSRGDKAFDVHANSYRVDADVVPAIQGRLYYDKNHNAFIRGTCIKPDSGGTIYNWPEQNYSNGVNKNKSTGNRFKLIVRAIKRLRNHLAEKGYNTAKPIPSYLMECLVYIVPDQYFTGDSYKTNVENCINYLYNQIDSSDWTEINEIKYLFGSHQMWNKTQVKEFLLTAWSYIQKNLEHHHHHH", "1.B": "MSIDWEQTFRKWSKPSSETESTKAENAERMIKAAINSSQILSTKDISVFPQGSYRNNTNVREDSDVDICVCLNTLVLSDYSLVPGMNDKLAELRTASYTYKQFKSDLETALKNKFGTLGVSRGDKAFDVHANSYRVDADVVPAIQGRLYYDKNHNAFIRGTCIKPDSGGTIYNWPEQNYSNGVNKNKSTGNRFKLIVRAIKRLRNHLAEKGYNTAKPIPSYLMECLVYIVPDQYFTGDSYKTNVENCINYLYNQIDSSDWTEINEIKYLFGSHQMWNKTQVKEFLLTAWSYIQKNLEHHHHHH"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](COP(=O)(O)NP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)NP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["2KH", "2KH", "MG", "MG", "MG"]}, "7kry__1__1.A__1.E_1.F": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPRVPQESKDPAEGNGAQPEATPGDGDKPEETQEKAEKDEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTAGKTLFGKMLDYLQGSGETPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.B": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCREKGRKEKESLQQLAEVTREGFRLKKILIEEWKTAREEKQSKLLELQAGKKSLEDQVETLRAAKEEAERPEKEAKDQHRKLWEEQQAAAKARREQERAASAFQELDDNMDGMVSLAELQTHPELDTDGDGALSEEEAQALLSGDTQTDTTSFYDRVWAAIRDKYRSEVPPTDIPVPEETEPKEEKPPVLPPTEEEEEEEEEPEEEEEEEEEEEEAPPPLQPPQPPSPTEDEKMPPYDEETQAIIDAAQEARSKFEEVERSLKEMEESIRSLEQEISFDFGPSGEFAYLYSQCYELTTNEYVYRLCPFKLVSQKPKHGGSPTSLGTWGSWAGPDHDKFSAMKYEQGTGCWQGPNRSTTVRLLCGKETVVTSTTEPSRCEYLMELMTPAACPEPPPEAPSDGDSAWSHPQFEKLETKHHHHHH"}, "smiles": ["[N-]=[N+]=Nc1ccc(NCCCCCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1", "OCCO"], "ccd_codes": ["X8Y", "EDO"]}, "7mlt__1__1.A__1.W": {"sequences": {"1.A": "MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["CCc1ccccc1-c1ccc(C(=O)O)s1"], "ccd_codes": ["ZJD"]}, "8dkp__1__1.A__1.C_1.D": {"sequences": {"1.A": "SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGSSGSMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADPVEVVR", "1.B": "SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGSSGSMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADPVEVVR"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)[C@@H]1CCCO1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)[C@@H]1CCCO1"], "ccd_codes": ["FAD", "TFB", "FAD", "TFB"]}, "7qhe__1__1.A__1.I": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["O=C(Nc1cccc2ccccc12)c1ccc(CN2CCC[C@H](C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)C2)cc1"], "ccd_codes": ["C4I"]}, "8ui1__1__1.A__1.B_1.C": {"sequences": {"1.A": "GARDVQEGVSSFEESGGAQLPPRVHALEVLEGAGPGRLHGRLGIKPDGQPGYTRAPSPPTDLSMPQALARGGGFNLYLSDHLELDRTAPDARHASCRQLHYDLSTLPKASVIIVFYNEPFSTLMRSVHSVLNGTPPQILEELILVDDGSTLPYIREDGNQQLVEYLKLLPAKVRLIRNEVRKGIVGARMKGIRASRAPIFAILDSHIEVSPQWLEPLLLRIKEDSRRVVMPQIDGIDAETFKHIAGGIGCKLGFLWKLMEHSYEGHQTARLPPEERQPSPTDFQTSPAMAGGLFAANKAFFFDVGAYDEDFQFWGTENLELSFRLWQCGGVLECAPCSRVYHIFRKGGSGYSSPGDSITINKMRTMLWMDEYADLAWRVIGKPRVNYRPESLEKRREWRKRKGCKSFRWFMENVFPEGDVVTLDDVPYLGPLRNDKIGMCLDNMGWASPGHAVGLEYCHGGDTQTFMFFRKVGHVMPVNDDEACLQPSGRLDWCRGTAQFWWDFTSSGQLMFRETKQCLSAFGRKLRMVECDDTDPYQIWSWTAYNPPDTFTFPSVSRSIRSG"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]"], "ccd_codes": ["UDP", "MN"]}, "8a3a__1__1.A__1.B": {"sequences": {"1.A": "GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV"}, "smiles": ["Cc1ccc(-c2nc(=O)[nH]c3ccccc23)cc1"], "ccd_codes": ["KYR"]}, "8b1n__1__1.A_1.B__1.C_1.Q": {"sequences": {"1.A": "GPHMKRYNVITIFPEMINEIFKYGVLSKGIDIGLFRVNPINLRDYTEDKHKTVDDYQYGGGHGLVMKPEPIYKAIADLKSKKDTHVVFLDPRGEQFTQKTAERLYNYDDITFVCGRYEGIDDRVRELMADEMISIGDFVITGGELAAVTIIDAVARLIPGVLGDENSPNEESFTTGLLEYPHFTRPAEFMGKKVPEVLISGNHEEIRRWRLTESIKTTLQNRPDMILRKSLSREEEQILWSLTRGVQRKYNIYVALMHYPMRDKEGKVVTTSITNMDLHDISRSCRTFGVKNYFVVNPMPAQREIASRVVRHWIKGYGATYNENRKEAFEYTIITDSLASVIKSIEEKESGSPIIIATTARYQQKAISIEKLKEIADRPILLLFGTGWGFVDDILEFADYVLKPIHGVGDFNHLSVRSAVAIYLDRINRSFQEDIL", "1.B": "GPHMKRYNVITIFPEMINEIFKYGVLSKGIDIGLFRVNPINLRDYTEDKHKTVDDYQYGGGHGLVMKPEPIYKAIADLKSKKDTHVVFLDPRGEQFTQKTAERLYNYDDITFVCGRYEGIDDRVRELMADEMISIGDFVITGGELAAVTIIDAVARLIPGVLGDENSPNEESFTTGLLEYPHFTRPAEFMGKKVPEVLISGNHEEIRRWRLTESIKTTLQNRPDMILRKSLSREEEQILWSLTRGVQRKYNIYVALMHYPMRDKEGKVVTTSITNMDLHDISRSCRTFGVKNYFVVNPMPAQREIASRVVRHWIKGYGATYNENRKEAFEYTIITDSLASVIKSIEEKESGSPIIIATTARYQQKAISIEKLKEIADRPILLLFGTGWGFVDDILEFADYVLKPIHGVGDFNHLSVRSAVAIYLDRINRSFQEDIL"}, "smiles": ["[Mg+2]", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["MG", "SAM"]}, "7g0g__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Cc1ccc(C(=O)CC(C)(C)CC(=O)O)cc1Br"], "ccd_codes": ["W8N"]}, "7wmk__1__1.A__1.B_1.G": {"sequences": {"1.A": "MHADGAAAETAAPGQSAIENFQPVTAEDLAGGNAANWPILRGNYQGWGYTQLDQINKDNVGQLQLAWARTMEPGSNEGSAIAYNGVVFLGNANDVVQAIDGKTGNLIWEYRRKLPPASKFINSLGAAKRSIALFGDKVYFVSWDNFVVALDAKTGKLAWETNRGQGVEEGVSNSSGPIVVDGVVIAGSTCQYSGFGCYVTGTDAESGEELWRNTFIPRPGEEGDDTWGGAPYENRWMTGAWGQITYDPELDLVYYGSTGAGPASEVQRGTEGGTLAGTNTRFAVKPKTGEVVWKHQTLPRDNWDSECTFEMMVVSTTVNPDAGADGMMSVGANVPRGETRKVLTGVPCKTGVAWQFDAETGDYFWSKATVEQNSIASIDDKGLVTVNEDMILKEPGKDYNYCPTFLGGRDWPSAGYLPKSNLYVIPLSNACYDLKARTTEATPADVYNTDSTVKLAPGKTNMGRVDAIDVATGATKWSFETEAALYDPVMTTAGDLVFVGSTDRMFRALDAETGKEVWSTRLPGAISGYTTSYSIDGRQYVAVVAGGSLGTGFFKAAVPGVDAVQGGNGIYVFALPEAK"}, "smiles": ["O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2", "[Ca+2]"], "ccd_codes": ["PQQ", "CA"]}, "8re3__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "HNDKIDLDLDDIQATVLRERPEPYYGTHAMVRFDTAEGGRELLKRLLPHIASAEKWWDVKYAWTAAAISYEGLKKLGVPQDSLDSFPESFKVGMAGRAEHLFDVGENDPKHWEKPFGTGQVHLALTIFAENEENWQKALVIAEHELGATKGVTLLMREDFGAQPDSRNSLGYKDGISNPAIEGSGIKPFPGQGPAIKPGEFVLGYPGEAGVPLGMPKPEVLGKNGTFVALRKYHTNAGSFNRYLKENAEYTGGDAELLAAKLVGRWRSGAPLTLAPKEDDPELGHDPNRNNDFTYKNDPEGLEVPLGSHIRRMNPRDTKLELLTDVNIHRIIRRATAYGPAYDPKADSLAEDKVERGLYFIFISAKAMDTTEFLQKEWINKANFIGQGSERDPIVGLQDEDLTFTLPKEPVRQRLRGMDTFNVLRGGEYLFMPSLSALKWLSELK"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[OH-]", "[OH-]"], "ccd_codes": ["HEM", "HYD", "HYD"]}, "8wzq__1__1.A__1.C": {"sequences": {"1.A": "FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFFDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNARTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF", "1.B": "FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFFDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNARTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF"}, "smiles": ["O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1"], "ccd_codes": ["XIU"]}, "7gnr__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)C1(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1"], "ccd_codes": ["DMS", "RZU"]}, "7fti__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cn1nc(-c2ccc(F)cc2)cc1C(=O)O"], "ccd_codes": ["YMI"]}, "7vws__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "MKHHHHHHHHGGLVPRGSHGGSTIVQELDQAGITDSGLRADYITVSRLFREIGRGRYLGRYMFPAAKRPYFDAFITFVAYVDNLTDDIKHSVEVRARRLDEWERTYLAVAKGDAPSADRPLSRSEQTDAAVARALVHTLRTWDLPYLRVPEFVDGNRKALTTYEYANDEALDEFLETVTLLPAVWINQIFEPRSAEAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPMEHLDRFGVTRADLDRQIGSGHLTDDVRELLRFEIGRAKKHLDAGRGWPQSLHPTSRTFMEADIQLHDSMFPQLTKNGYAFFKTAKAGLGLTSGLMIARTASAIARARKINQQAIRGGYRVRAPFQDGVTE"}, "smiles": ["[Mg+2]", "[Mg+2]", "CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O", "CC(C)=CCC[C@H](C)CCOP(=O)(O)OP(=O)(O)O"], "ccd_codes": ["MG", "MG", "AO6", "83B"]}, "8duk__1__1.A__1.E": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CNCCOc1ccc([C@@H]2c3ccc(O)cc3CC3(CC3)N2C(=O)c2ccccc2)cc1"], "ccd_codes": ["TW6"]}, "7b77__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCN(Cc1ccoc1)C(=O)Cn1nnc2ccccc21"], "ccd_codes": ["T0W"]}, "8br1__1__1.C__1.K_1.L_1.M": {"sequences": {"1.C": "GPGSQEATPNQDGSHKTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEKSKSLIASKMYSSKGLFVKAKSSDWGPMSGFIPVDQSFAKASARRDLEKFNEYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTATNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTADYDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQALYEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMADNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQQVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLGL", "1.A": "DEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKCF"}, "smiles": ["C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["LAB", "ATP", "MG", "3AT", "MG", "MG"]}, "7l1p__1__1.A_1.B__1.C": {"sequences": {"1.A": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE", "1.B": "MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE"}, "smiles": ["Cc1ccc2oc(C#Cc3cccc(C(=O)NCCN4CCN(C(=O)c5cccc(C#Cc6oc7ccc(C)cc7c6CC(=O)O)c5)CC4)c3)c(CC(=O)O)c2c1"], "ccd_codes": ["R2A"]}, "7z5b__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["Cc1nc(C)c(-c2ccc(CC(=O)Nc3noc4c3CCCC4)cc2)[nH]1"], "ccd_codes": ["IFT"]}, "8auj__1__1.A__1.C_1.D": {"sequences": {"1.A": "MASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGFLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQGTFICSGGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQDPVVGYTDYPFLQGNGSNGPLSRLLEHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CCOC(=O)/C(=N\\O)C(C)=O"], "ccd_codes": ["FMN", "L9I"]}, "7wux__1__1.A_1.D__1.J": {"sequences": {"1.A": "MASWSHPQFEKGGTHVAETSAPTRSEPDTRVLTLPGTASAPEFRLIDIDGLLNNRATTDVRDLGSGRLNAWGNSFPAAELPAPGSLITVAGIPFTWANAHARGDNIRCEGQVVDIPPGQYDWIYLLAASERRSEDTIWAHYDDGHADPLRVGISDFLDGTPAFGELSAFRTSRMHYPHHVQEGLPTTMWLTRVGMPRHGVARSLRLPRSVAMHVFALTLRTAAAVRLAEGATT", "1.D": "MGSSHHHHHHSQDPNSTTTAPPVELWTRDLGSCLHGTLATALIRDGHDPVTVLGAPWEFRRRPGAWSSEEYFFFAEPDSLAGRLALYHPFESTWHRSDGDGVDDLREALAAGVLPIAAVDNFHLPFRPAFHDVHAAHLLVVYRITETEVYVSDAQPPAFQGAIPLADFLASWGSLNPPDDADVFFSASPSGRRWLRTRMTGPVPEPDRHWVGRVIRENVARYRQEPPADTQTGLPGLRRYLDELCALTPGTNAASEALSELYVISWNIQAQSGLHAEFLRAHSVKWRIPELAEAAAGVDAVAHGWTGVRMTGAHSRVWQRHRPAELRGHATALVRRLEAALDLLELAADAVS", "1.B": "MASWSHPQFEKGGTHVAETSAPTRSEPDTRVLTLPGTASAPEFRLIDIDGLLNNRATTDVRDLGSGRLNAWGNSFPAAELPAPGSLITVAGIPFTWANAHARGDNIRCEGQVVDIPPGQYDWIYLLAASERRSEDTIWAHYDDGHADPLRVGISDFLDGTPAFGELSAFRTSRMHYPHHVQEGLPTTMWLTRVGMPRHGVARSLRLPRSVAMHVFALTLRTAAAVRLAEGATT", "1.C": "MGSSHHHHHHSQDPNSTTTAPPVELWTRDLGSCLHGTLATALIRDGHDPVTVLGAPWEFRRRPGAWSSEEYFFFAEPDSLAGRLALYHPFESTWHRSDGDGVDDLREALAAGVLPIAAVDNFHLPFRPAFHDVHAAHLLVVYRITETEVYVSDAQPPAFQGAIPLADFLASWGSLNPPDDADVFFSASPSGRRWLRTRMTGPVPEPDRHWVGRVIRENVARYRQEPPADTQTGLPGLRRYLDELCALTPGTNAASEALSELYVISWNIQAQSGLHAEFLRAHSVKWRIPELAEAAAGVDAVAHGWTGVRMTGAHSRVWQRHRPAELRGHATALVRRLEAALDLLELAADAVS"}, "smiles": ["N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O", "N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O"], "ccd_codes": ["6OI", "6OI"]}, "7uaw__1__1.A_1.B__1.C": {"sequences": {"1.A": "SMKELSTIQKREKLNTVERIGSEGPGGAYHEYVIKSNSMDSQGNYDVYETIKFQKGARKEEKSQHGVIDSDLLEIVRDRLKSFQAGPFSSRENACALTHVEEALMWMNRRVEDRIERNVLGTNTK", "1.B": "SMKELSTIQKREKLNTVERIGSEGPGGAYHEYVIKSNSMDSQGNYDVYETIKFQKGARKEEKSQHGVIDSDLLEIVRDRLKSFQAGPFSSRENACALTHVEEALMWMNRRVEDRIERNVLGTNTK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O"], "ccd_codes": ["MF6"]}, "7gcj__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)C1[C@H]2CCCC[C@@H]12"], "ccd_codes": ["LJ0"]}, "8tsd__1__1.A__1.C": {"sequences": {"1.A": "GSPGISGGGGGPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTT", "1.B": "GPANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGNENTEDQYSLVEDDED"}, "smiles": ["N#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)ccc2ncnn12"], "ccd_codes": ["XUZ"]}, "6x4j__1__1.A_2.A__2.B_2.C_2.D_2.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1", "OCCO"], "ccd_codes": ["MG", "ANP", "UOM", "EDO"]}, "8w0d__1__1.A__1.E": {"sequences": {"1.A": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.B": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK", "1.C": "MHHHHHHHHENLYFQGPTEQTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGFFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFANPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYLPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEGKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTKYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVSEAAVVGIHDDITGQAVIAYVALKEGNSDEDSEGLRKELVLQVRKTIGPFAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEADQLGDISTLSNPQSVEGIISAFGAQFGKK"}, "smiles": ["CC(C)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CC(C)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CC(C)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["YHQ", "YHQ", "YHQ"]}, "7kxz__1__1.A__1.C": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21"], "ccd_codes": ["XA4"]}, "8rdk__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK"}, "smiles": ["c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1"], "ccd_codes": ["YQT"]}, "7q1n__1__1.A__1.F_1.K": {"sequences": {"1.A": "EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV"}, "smiles": ["O=C(NC[C@H](O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1", "O=C(O)CO"], "ccd_codes": ["8IV", "GOA"]}, "7t5y__1__1.B__1.G": {"sequences": {"1.B": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI", "1.A": "HHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMYYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMGLTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLFRLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQGKDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQNDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI"}, "smiles": ["CCCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C", "CCCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C"], "ccd_codes": ["F2D", "F2D"]}, "7ev3__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH", "1.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(F)c23)O1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(F)c23)O1"], "ccd_codes": ["ATP", "MG", "JE3", "ATP", "MG", "JE3"]}, "7vre__1__1.A__1.B": {"sequences": {"1.A": "GAMGGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21"], "ccd_codes": ["7VH"]}, "7qi0__1__1.A__1.C": {"sequences": {"1.A": "LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQAK"}, "smiles": ["[H]/N=C(\\N)c1ccc(N2C[C@H](C(=O)N[C@@H](CC)c3cccc4ccccc34)OC2=O)cn1"], "ccd_codes": ["C9I"]}, "8f8e__1__1.A__1.C": {"sequences": {"1.A": "GASAFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG"}, "smiles": ["NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1"], "ccd_codes": ["XJI"]}, "8egz__1__1.B__1.I": {"sequences": {"1.B": "MKGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIHLEHHHHHH", "1.A": "MKGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIHLEHHHHHH"}, "smiles": ["C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["0JO", "0JO"]}, "7pn9__1__1.A__1.B_1.C": {"sequences": {"1.A": "EPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFLTYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQVFPYGRD"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "[Mg+2]"], "ccd_codes": ["HEM", "MG"]}, "8fh4__1__1.A__1.E": {"sequences": {"1.A": "MASHHHHHHDYDGATTENLYFQGSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE"}, "smiles": ["CN1CCC2(CC1)CN(c1ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c13)CCO2"], "ccd_codes": ["XXF"]}, "7gji__1__1.A_1.B__1.L": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21"], "ccd_codes": ["QO0"]}, "7v3d__1__1.A_1.B__1.F": {"sequences": {"1.A": "GPGVVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK", "1.B": "GPGVVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK"}, "smiles": ["Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2"], "ccd_codes": ["5M5"]}, "7rsv__1__1.A__1.C_1.D": {"sequences": {"1.A": "HHHHHHGENLYFQGSDHDLKPNAATRDQLNIIVSYPPTKQLTYEEQDLVWKFRYYLTNQEKALTKFLKCVNWDLPQEAKQALELLGKWKPMDVEDSLELLSSHYTNPTVRRYAVARLRQADDEDLLMYLLQLVQALKYENFDDIKNGLEPTKKDSQSSVSENVSNSGINSAEIDSSQIITSPLPSVSSPPPASKTKEVPDGENLEQDLCTFLISRACKNSTLANYLYWYVIVECEDQDTQQRDPKTHEMYLNVMRRFSQALLKGDKSVRVMRSLLAAQQTFVDRLVHLMKAVQRESGNRKKKNERLQALLGDNEKMNLSDVELIPLPLEPQVKIRGIIPETATLFKSALMPAQLFFKTEDGGKYPVIFKHGDDLRQDQLILQIISLMDKLLRKENLDLKLTPYKVLATSTKHGFMQFIQSVPVAEVLDTEGSIQNFFRKYAPSENGPNGISAEVMDTYVKSCAGYCVITYILGVGDRHLDNLLLTKTGKLFHIDFGYILGRDPKPLPPPMKLNKEMVEGMGGTQSEQYQEFRKQCYTAFLHLRRYSNLILNLFSLMVDANIPDIALEPDKTVKKVQDKFRLDLSDEEAVHYMQSLIDESVHALFAAVVEQIH"}, "smiles": ["C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O", "OCC(O)CO"], "ccd_codes": ["7IQ", "CRY"]}, "7w2f__1__1.A__1.M": {"sequences": {"1.A": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF", "1.B": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF", "1.C": "SVDTMALWLGLRAVLVVAGLAVLLQLIRGWLSSKSYVFNREEIARLAKEHSGLDYEVAFSKIIVELRKKHPGHILQDEDLQWVFVNAGGWMGSMCLLHASLTEYVLLFGTAVDTGGHSGRYWAEISDTILSGTFRQWKEGTTKSEIFYPGDTIVHEVGEATSVQWSSGTWMVEYGRGFIPSTLAFALADTIFSTQDFLTLFYTVKVYSKALLLEASTHLSQLGFF"}, "smiles": ["O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1"], "ccd_codes": ["E84"]}, "7qhz__1__1.A__1.B": {"sequences": {"1.A": "LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQAK"}, "smiles": ["[H]/N=C(\\N)c1ccc(N2C[C@H](C(=O)N[C@@H](CC)c3cccc4ccccc34)OC2=O)cc1"], "ccd_codes": ["CI5"]}, "8he2__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGFTRLLTLVVTVASLLRFDQVTGAHTNDIRSLRARQDTAVPVYDTCTVPGSFALTFDDGPYGFSTRLDSTLNAANAKGSFFINGQNWGCIYDYADVLLERFNNGHFIASHTWSHVHMNQGTYEQLSHQLELVEQAMIRILGVKPLYMRPPYGEYNDVVLQVLRDRGYKGLIMWNQDSGDTFTPTPSSAQIIDSYRSFPEKTISLNHEIKDFTVDQVIPAVIPILQQKGFSLQTVPECLGLSSDPADWYVRVQEPGTRDDSWTCEATPLPGNFEHHHHHH"}, "smiles": ["CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(C(=O)NO)cc1", "[Zn+2]"], "ccd_codes": ["LMI", "ZN2"]}, "7b3x__1__1.A__1.F": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["Cc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1"], "ccd_codes": ["SUT"]}, "7x5r__1__2.A__2.B_2.C_2.D": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "CS(=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC1OCCO1", "O=C(O)CN(CCO)CCO", "[Co+2]", "CS(=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC1OCCO1", "O=C(O)CN(CCO)CCO"], "ccd_codes": ["CO", "9P5", "BCN", "CO", "9P5", "BCN"]}, "8hxh__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "CCCn1c(=O)c2c(C)c(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O", "[Co+2]", "CCCn1c(=O)c2c(C)c(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O"], "ccd_codes": ["CO", "NV0", "CO", "NV0"]}, "8qyu__1__1.A__1.K_1.L": {"sequences": {"1.A": "MVDAEMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAIGDRSKKEQATGKGTLEDQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGNMKFKLKQREEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSNFQKPRNIKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKSSLKMLSSLFANYAGFDTPIEKGKGKAKKGSSFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPAAIPEGQFIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDERLSRIITRIQAQSRGVLSRMEFKKLLERRDS", "1.D": "MAPKKPDPKKDEAKAGAKAAAAPAPAPAPPPAPEPSKEPEFDPSKIKIEFTPEQIEEFKEAFTLFDRTPKCEMKITYGQCGDVLRALGQNPTQAEVLRVLGKPKQEELNSKMMDFDTFLPMLQHISKNKDTGTYEDFVEGLRVFDKEGNGTVMGAELRHVLATLGEKLTEDEVEKLMAGQEDSNGCINYEAFVKHIMAG"}, "smiles": ["CS(C)=O", "COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1"], "ccd_codes": ["DMS", "2OW"]}, "7rls__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1"], "ccd_codes": ["5YN"]}, "7xjv__1__1.A__1.E_1.F_1.G_1.H_1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGHSNSLDLVEPVQSSSSGNGGCWSYYEGLTPGWLNDFYDVNQITPNPAKDVIELVTRIKIFFNCLQQVDGHNIQRLRDIEKKLFPYINFEKLETDESAFWHTTTRWNGEVYHASMLEFDPKNHQFLRSKPINFDTGLSFWENWLHTVTQSGSKGIVISASDVQLNETIRLLKVLRFIKNDYPIQIVHNADLSQDSMKSIIKYARSLDTAEYPAQELWFLNVHSLLNPKYSKKFTTYSNKWLALTFSSFEIPILMDSDTVPFVSIKKFYELEEFQKTGVLFFKDRVISDDLFESSELKILREIVYGCIGLDLEDESKIHEQVEDPVVAQVLENMFIKKYKHHLESGLVILHKGKHLFSMLTSIALQFSPIAEYFHGDKDFFWLGELLSNNRFTFHPVDASNIGQLGNVVSKESTGEFYQICSVQLSHTDRDGSLLWLNGGLNICKKTSWEYDYEHRQRLNDMFQNADELREYYASPVKLEGIIIPDTSISGWINSGECFLFNYCTLFKEGEFGKLIKFKEDEKLRLSQIVDIWNKDI"}, "smiles": ["[Mn+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCC(O)CO", "OCC(O)CO", "OCC(O)CO"], "ccd_codes": ["MN", "GDD", "CRY", "CRY", "CRY"]}, "7gk1__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QSF"]}, "7mjd__1__1.B__1.S": {"sequences": {"1.B": "SSAAALPSPILNPDIPYNQLFINNEWQDAVSKKTFPTVNPTTGEVIGHVAEGDRADVDRAVKAAREAFRLGSPWRRMDASERGRLLNRLADLVERDRVYLASLETLDNGKPFQESYALDLDEVIKVYRYFAGWADKWHGKTIPMDGQHFCFTRHEPVGVCGQIIPWNFPLVMQGWKLAPALATGNTVVMKVAEQTPLSALYLASLIKEAGFPPGVVNIITGYGPTAGAAIAQHMDVDKVAFTGSTEVGHLIQKAAGDSNLKRVTLELGGKSPSIVLADADMEHAVEQCHEALFFNMGQCCCAGSRTFVEESIYNEFLERTVEKAKQRKVGNPFELDTQQGPQVDKEQFERVLGYIQLGQKEGAKLLCGGERFGERGFFIKPTVFGGVQDDMRIAKEEIFGPVQPLFKFKKIEEVVERANNTRYGLAAAVFTRDLDKAMYFTQALQAGTVWVNTYNIVTCHTPFGGFKESGNGRELGEDGLKAYTEVKTVTIKVPQKNS", "1.A": "SSAAALPSPILNPDIPYNQLFINNEWQDAVSKKTFPTVNPTTGEVIGHVAEGDRADVDRAVKAAREAFRLGSPWRRMDASERGRLLNRLADLVERDRVYLASLETLDNGKPFQESYALDLDEVIKVYRYFAGWADKWHGKTIPMDGQHFCFTRHEPVGVCGQIIPWNFPLVMQGWKLAPALATGNTVVMKVAEQTPLSALYLASLIKEAGFPPGVVNIITGYGPTAGAAIAQHMDVDKVAFTGSTEVGHLIQKAAGDSNLKRVTLELGGKSPSIVLADADMEHAVEQCHEALFFNMGQCCCAGSRTFVEESIYNEFLERTVEKAKQRKVGNPFELDTQQGPQVDKEQFERVLGYIQLGQKEGAKLLCGGERFGERGFFIKPTVFGGVQDDMRIAKEEIFGPVQPLFKFKKIEEVVERANNTRYGLAAAVFTRDLDKAMYFTQALQAGTVWVNTYNIVTCHTPFGGFKESGNGRELGEDGLKAYTEVKTVTIKVPQKNS"}, "smiles": ["COc1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)[n+]2c1CCCCC2"], "ccd_codes": ["ZGG"]}, "7gm6__1__1.A_1.B__1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1"], "ccd_codes": ["RHI"]}, "7wzx__1__1.A__1.B_1.D_1.E_1.I": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMSVRLADGKVRNPEGIEVNASLQCNMRCQSCAHLSPLYRRENADPAEIHDTLSVLARSYHASYAKIMGGEPLLHPDVVGLIEAVRATGISDTVLVATNGTLLHRATERFWQAVDSLEISVYPSRMIAPEEIERYRVLAREHGVSLLVNYYGHFRAVYSESGTDAPDLVRDVFDTCKLAHFWNSHTVYDGWLYRCPQSVFMPRQLRDGGWDPRVDGLRIEDDPAFLERLHRFLTADDPLRACRNCLGSVGKLHPHQELPRAGWQVTEQLAALVDYPFLKVCKDDITADDGCVERSLSAPVGGA"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCC(O)CO", "CN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O[C@@H]2O[C@H](C)C[C@H](O)C2=O)[C@H]1O"], "ccd_codes": ["SF4", "SAM", "CRY", "7PK"]}, "7glo__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21"], "ccd_codes": ["DMS", "L6D"]}, "7gml__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O"], "ccd_codes": ["DMS", "RL0"]}, "7pqs__1__1.A__1.C": {"sequences": {"1.A": "SMDPNDYCKGGYHLVKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKSAEHYTETALDEIRLLKSVRNSDPNDPNREMVVQLLDDFKISGVNGTHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTKCRIIHTDIKPENILLSVNEQYIRRLAAEATEWQRSGAPPPSGSAVSTAPATAGNFLVNPLEPKNAEKLKVKIADLGNACWVHKHFTEDIQTRQYRSLEVLIGSGYNTPADIWSTACMAFELATGDYLFEPHSGEEYTRDEDHIALIIELLGKVPRKLIVAGKYSKEFFTKKGDLKHITKLKPWGLFEVLVEKYEWSQEEAAGFTDFLLPMLELIPEKRATAAECLRHPWLNS"}, "smiles": ["CN(c1ncccc1CNc1ccnc(-c2nc3ccc(Cl)c(F)c3[nH]2)n1)S(C)(=O)=O"], "ccd_codes": ["80H"]}, "7utw__1__1.A_1.B__1.C_1.E_1.F": {"sequences": {"1.A": "GAGSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF", "1.B": "GAGSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF"}, "smiles": ["[Cd+2]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=CNC1CCCCC1"], "ccd_codes": ["CD", "NAI", "CXF"]}, "5sio__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["C[C@@H]1CCCN1C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1"], "ccd_codes": ["JQL"]}, "8dv8__1__1.A__1.C": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["CCCN1CC[C@H](CSc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1"], "ccd_codes": ["TZ3"]}, "8i01__1__1.B_2.B__1.N_1.O": {"sequences": {"1.B": "GMAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDLDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE", "2.B": "GMAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDLDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE", "1.A": "GMAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDLDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE", "2.A": "GMAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDLDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["TPP", "MG", "TPP", "MG", "TPP", "MG", "TPP", "MG", "FAD", "FAD", "FAD", "FAD"]}, "7xen__1__1.A_2.A__2.B": {"sequences": {"1.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH", "2.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](C(=O)O)C(C)(C)S)c1O"], "ccd_codes": ["9ZN"]}, "7zgl__1__1.A__1.D_1.E": {"sequences": {"1.A": "NGPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH"}, "smiles": ["O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["EIQ", "HEM"]}, "7qnh__1__1.B__1.E_1.F": {"sequences": {"1.B": "MMANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVTDKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQDTCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGYVITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAIEGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGMGFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRDIARVMGVKVEGMGLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPALAQAALDDVCTGGNPREATLEDIVELYHTAWTSHHHHH", "1.A": "MMANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVTDKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQDTCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGYVITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAIEGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGMGFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRDIARVMGVKVEGMGLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPALAQAALDDVCTGGNPREATLEDIVELYHTAWTSHHHHH"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "[Fe+3]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "[Fe+3]"], "ccd_codes": ["NAI", "FE", "NAI", "FE"]}, "5sgl__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCO[C@H](C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(-n2cccn2)cc1"], "ccd_codes": ["IXT"]}, "7v43__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS"}, "smiles": ["Cc1ccc(Cl)cc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["C4O", "HEM"]}, "7vl6__1__1.A__1.C": {"sequences": {"1.A": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK", "1.B": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK"}, "smiles": ["OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["7OQ", "7OQ"]}, "8oqt__1__1.D__1.KA_1.LA": {"sequences": {"1.D": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.B": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["OCC(O)CO", "O=S(=O)(O)c1ccc(Br)cc1", "O=S(=O)(O)c1ccc(Br)cc1", "O=S(=O)(O)c1ccc(Br)cc1", "OCC(O)CO", "O=S(=O)(O)c1ccc(Br)cc1", "O=S(=O)(O)c1ccc(Br)cc1", "O=S(=O)(O)c1ccc(Br)cc1"], "ccd_codes": ["CRY", "VXC", "VXC", "VXC", "CRY", "VXC", "VXC", "VXC"]}, "7t2z__1__1.A_1.B__1.F_1.H": {"sequences": {"1.A": "MTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGKLAAALEHHHHHH", "1.B": "MTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGKLAAALEHHHHHH"}, "smiles": ["Cn1cncc1[N+](=O)[O-]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"], "ccd_codes": ["EIV", "FMN"]}, "5shu__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COc1c(C)cnc(CSc2nc3cc4c(cc3[nH]2)CCN4)c1C"], "ccd_codes": ["JIY"]}, "7h1j__1__1.B__1.E": {"sequences": {"1.B": "MKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE", "1.A": "SMGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEE"}, "smiles": ["CC(C)(CO)NC(=O)c1cccc(Cl)c1"], "ccd_codes": ["JOV"]}, "7ssj__1__1.A__1.G_1.H": {"sequences": {"1.A": "GSGIIKLRKEIERLEEKLEDANERIAELVKLEERQRIARDLHDTLGQKLSLIGLKSDLARKLIYKDPEQAARELKSVQQTARTSLNEVRKIVSSMKGIRLKDELINIKQILEAADIMFIYEEEKWPENISLLNENILSMCLKEAVTNVVKHSQAKTCRVDIQQLWKEVVITVSDDGTFKGEENSFSKGHGLLGMRERLEFANGSLHIDTENGTKLTMAIPNNSK", "1.B": "GSGSMISIFIAEDQQMLLGALGSLLNLEDDMEVVGKGTTGQDAVDFVKKRQPDVCIMDIEMPGKTGLEAAEELKDTGCKIIILTTFARPGYFQRAIKAGVKGYLLKDSPSEELANAIRSVMNGKRIYAPELMEDLYSEA", "2.A": "GSGIIKLRKEIERLEEKLEDANERIAELVKLEERQRIARDLHDTLGQKLSLIGLKSDLARKLIYKDPEQAARELKSVQQTARTSLNEVRKIVSSMKGIRLKDELINIKQILEAADIMFIYEEEKWPENISLLNENILSMCLKEAVTNVVKHSQAKTCRVDIQQLWKEVVITVSDDGTFKGEENSFSKGHGLLGMRERLEFANGSLHIDTENGTKLTMAIPNNSK", "2.B": "GSGSMISIFIAEDQQMLLGALGSLLNLEDDMEVVGKGTTGQDAVDFVKKRQPDVCIMDIEMPGKTGLEAAEELKDTGCKIIILTTFARPGYFQRAIKAGVKGYLLKDSPSEELANAIRSVMNGKRIYAPELMEDLYSEA"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ACP", "MG", "ACP", "MG"]}, "7z70__1__1.A__1.C_1.E_1.L": {"sequences": {"1.A": "LVTDEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNSARSEGPLP"}, "smiles": ["O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1", "OB(O)O", "[Zn+2]"], "ccd_codes": ["KS8", "BO3", "ZN2"]}, "7gnb__1__1.A_1.B__1.M_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)[C@H]1C", "CS(C)=O"], "ccd_codes": ["RW0", "DMS"]}, "8g8o__1__1.B__1.E": {"sequences": {"1.B": "MHHHHHHTSLYKKAGFLVPRGSEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG", "1.A": "MHHHHHHTSLYKKAGFLVPRGSEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG"}, "smiles": ["Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1", "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1"], "ccd_codes": ["YT0", "YT0"]}, "7e1g__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSHMTITDVLKNTFNISPKPPRKFIAIDLGTTNSIAYIGGRGIIYNEASVMAYETGTKKLVALGEDARKLIGKTHDKIEIYTPLRNGAITDLRIAEEFIQHIGNRAKVQDVWKGSIVLIACPKSVTELERRAMVEMCKHLGADLVQVEEDTLMAALGAGANIFAPKGTFILDIGGGKTSAGIISAGGIVVSKSIKIAGNYIDEEILKYIRAKHTISIGVVTAEQIKKQIGSLYKGKETKKMVIFGRDVVTGMPKETEILDSEIRKLLISIFSSITQLVTDILESTPAELAGDAVMNGLLVSGGCAQISGLKEFLESYFQIPVKIAKNPQTAVIDGCIAYEKEIRDRLIEENKKNK"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ANP"]}, "7wqm__1__1.A__1.C_1.D": {"sequences": {"1.A": "MHHHHHHDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "COc1ccccc1NC(=O)c1ccccc1OCc1c(C)noc1C"], "ccd_codes": ["NAP", "4IV"]}, "7b89__1__1.A__1.D": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1"], "ccd_codes": ["T1Z"]}, "7gb7__1__1.A_2.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1"], "ccd_codes": ["KQ3"]}, "8pqq__1__1.B_1.D__1.J": {"sequences": {"1.B": "MKRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVQLGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.D": "MKRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVQLGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.A": "MKRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVQLGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTGM", "1.C": "MKRKIIYLASPYGFSQQQKTLLLPPIVRALEALGIEVWEPFARNNQIDFSQADWAYRVAQADLQDVKNCDGIFAVVNGTPPDEGVMVQLGMAIALNKAIFLFRDDFRRCSDNERYPLNLMLFAGLPEIGWENYYYTSVDEIQSHDKALYKWLTG"}, "smiles": ["Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F", "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F", "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F"], "ccd_codes": ["CFB", "CFB", "CFB"]}, "7kad__1__1.A__1.E_1.F": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPRVPFSDKVSLALGSVWDKIKNLFSRQESKDPAEGNGAQPEATPGDGDKPEETQEKAEKDEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTAGKTLFGKMLDYLQGSGETPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.B": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCREKGRKEKESLQQLAEVTREGFRLKKILIEEWKTAREEKQSKLLELQAGKKSLEDQVETLRAAKEEAERPEKEAKDQHRKLWEEQQAAAKARREQERAASAFQELDDNMDGMVSLAELQTHPELDTDGDGALSEEEAQALLSGDTQTDTTSFYDRVWAAIRDKYRSEVPPTDIPVPEETEPKEEKPPVLPPTEEEEEEEEEPEEEEEEEEEEEEAPPPLQPPQPPSPTEDEKMPPYDEETQAIIDAAQEARSKFEEVERSLKEMEESIRSLEQEISFDFGPSGEFAYLYSQCYELTTNEYVYRLCPFKLVSQKPKHGGSPTSLGTWGSWAGPDHDKFSAMKYEQGTGCWQGPNRSTTVRLLCGKETVVTSTTEPSRCEYLMELMTPAACPEPPPEAPSDGDSAWSHPQFEKLETKHHHHHH"}, "smiles": ["O=[N+]([O-])c1cc(-n2ccnn2)ccc1NCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O", "OCCO"], "ccd_codes": ["W9Y", "EDO"]}, "5sg0__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1oc(-c2ccccc2)nc1CCn1ccn(-c2ccnn2-c2ccccc2)c1=O"], "ccd_codes": ["IV4"]}, "8six__1__1.A__1.B": {"sequences": {"1.A": "MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH"}, "smiles": ["C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O"], "ccd_codes": ["ZXP"]}, "8a4u__1__1.A__1.E_1.J": {"sequences": {"1.A": "APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV"}, "smiles": ["O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccc(O)cc1", "OCCOCCO"], "ccd_codes": ["L2X", "PEG"]}, "7r0d__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL", "1.B": "MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL"}, "smiles": ["CC(C)=CCC/C(C)=C/COP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["RDZ", "MG"]}, "8uak__1__1.A__1.B": {"sequences": {"1.A": "GPSEDRKQPSNNLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRNLKLDNVMLDSEGHIKIADFGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVCGKGAENFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFEYVNPQFVHPILQSAV"}, "smiles": ["CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1"], "ccd_codes": ["W39"]}, "7fcz__1__2.B__2.D": {"sequences": {"2.B": "GASMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE", "1.A": "GASMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE"}, "smiles": ["CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC3CC3)cc21"], "ccd_codes": ["3IF"]}, "8p0p__1__1.A__1.C": {"sequences": {"1.A": "GMSRKKNPSVIQFEKAITEKNYEAACTELLDILNKIDTNFGDIEGIDFDYPQQLETLMQDRIVYFCTRMSNAITQLFCDPQFSLSESGANRFFVVQRWLNLIFASSPYINADHILQTYNCNPERDSIYDIYLEPNKNVLMKFAVLYLPESNVNLNLDTMWETDKNICGSLCFALQSPRFIGTPAAFSKRSTILQWFPAKLEQFHVLDDLPSNISHDVYMHCSYDTAENKHNVKKALNQVIRSHLLKCGWQDRQITQIGMRNGKPVMVVVLEHFHSSHSIYRTHSTSMIAAREQFYLIGLGNNAVDQAGRDVFDEFHEFDGSNILKKLAFLKEMCEKNDAAVLYMPSIGMDLATIFVSNARFAPIQVIALGHPATTHSEFIEYVIVEDDYVGSESCFSETLLRLPKDALPYVPSSLAPTDVQYVLRETPEVVNIGIAATTMKLNPYFLETLKTIRDRAKVKVHFHFALGQSIGITHPYVARFIRSYLGDDATAHPHSPYNRYLDILHNCDMMLNPFPFGNTNGIIDMVTLGLVGVCKTGPEVHEHIDEGLFKRLGLPEWLIADSVEDYIERAIRLAENHQERLALRRHIIENNGLKTLFSGDPSPMGKTLFAKLTEWRQTNGI"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["U2F"]}, "7wjs__1__1.A__1.D_1.G": {"sequences": {"1.A": "MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE"}, "smiles": ["Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCC4)[nH]3)oc12", "OCC(O)CO"], "ccd_codes": ["JFL", "CRY"]}, "7raf__1__1.A__1.C": {"sequences": {"1.A": "IPIFLSVLQSIEPEVVYAGYDNTQPDTSASLLTSLNELGERQLVRVVKWAKALPGFRNLHVDDQMTLIQYSWMGVMVFAMGWRSYKNVNSRMLYFAPDLVFNEQRMQKSTMYNLCVRMRHLSQEFVWLQVTQEEFLCMKALLLFSIIPVEGLKNQKYFDELRMNYIKELDRVISFQGKNPTSSSQRFYQLTKLLDSLQDLVRKLHQFTFDTFVQSQSLSVEFPEMMSEIISAQVPKILAGMVKPLLFHKQ", "1.B": "QALLRYLLDKDD"}, "smiles": ["CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["STR"]}, "8a0t__1__1.A__1.C": {"sequences": {"1.A": "GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV"}, "smiles": ["Oc1ncc(Cc2ccccc2)c(O)n1"], "ccd_codes": ["KLO"]}, "5sh8__1__1.A__1.E": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(C)nn2-c2ccccc2)n1"], "ccd_codes": ["J9C"]}, "7glb__1__1.A_1.B__1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O"], "ccd_codes": ["R76"]}, "8cnh__1__1.A__1.B_1.L": {"sequences": {"1.A": "MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEKVHHHHHH"}, "smiles": ["COC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1", "OCCO"], "ccd_codes": ["V6U", "EDO"]}, "8hko__1__1.A__1.D_1.E_1.G_1.H": {"sequences": {"1.A": "GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQ"}, "smiles": ["OCC(O)CO", "OCC(O)CO", "OCC(O)CO", "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1"], "ccd_codes": ["CRY", "CRY", "CRY", "RPB"]}, "7sqm__1__1.A__1.B": {"sequences": {"1.A": "GPGSPLNTLSISNKKASDAEKVYGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK"}, "smiles": ["CC1(N)CCN(c2nn3c(-c4ccc(F)cc4F)cnc3s2)CC1"], "ccd_codes": ["A5G"]}, "7puq__1__1.C_1.D__1.K": {"sequences": {"1.C": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPP", "1.D": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPP", "1.A": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPP", "1.B": "GHMGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPP"}, "smiles": ["[H]/N=C(\\NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(\\NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(\\NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[H]/N=C(\\NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["867", "867", "867", "867"]}, "7xw8__1__1.A__1.E_1.F": {"sequences": {"1.A": "GGSSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAM"}, "smiles": ["Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C1=NC(=O)NC(=O)[C@H]1N2", "O=CCCc1cc(C(=O)NC2CCOCC2)cs1"], "ccd_codes": ["FA8", "I00"]}, "7f9b__1__1.A__1.C_1.I": {"sequences": {"1.A": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.B": "PKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(O)[C@@H]1CCCN1", "Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1", "O=C(O)[C@@H]1CCCN1"], "ccd_codes": ["JE6", "PRO", "JE6", "PRO"]}, "7gkf__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21"], "ccd_codes": ["DMS", "QWL"]}, "8wjy__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMHQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP"}, "smiles": ["Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C)nc21"], "ccd_codes": ["W9X"]}, "7n2m__1__1.A__1.D_1.E_1.F": {"sequences": {"1.A": "DEEQVFHFYWLDAYEDQYNQPGVVFLFGKVWIESAETHVSCCVMVKNIERTLYFLPREMKIDLNTGKETGTPISMKDVYEEFDEKIATKYKIMKFKSKPVEKNYAFEIPDVPEKSEYLEVKYSAEMPQLPQDLKGETFSHVFGTNTSSLELFLMNRKIKGPCWLEVKSPQLLNQPVSWCKAEAMALKPDLVNVIKDVSPPPLVVMAFSMKTMQNAKNHQNEIIAMAALVHHSFALDKAAPKPPFQSHFCVVSKPKDCIFPYAFKEVIEKKNVKVEVAATERTLLGFFLAKVHKIDPDIIVGHNIYGFELEVLLQRINVCKAPHWSKIGRLKRSNMPKLGGRSGFGERNATCGRMICDVEISAKELIRCKSYHLSELVQQILKTERVVIPMENIQNMYSESSQLLYLLEHTWKDAKFILQIMCELNVLPLALQITNIAGNIMSRTLMGGRSERNEFLLLHAFYENNYIVPDKQIFRKPQQKLGDEDEEIDGDTNKYKKGRKKAAYAGGLVLDPKVGFYDKFILLLDFNSLYPSIIQEFNICFTTVQRVASEAQKVTEDGEQEQIPELPDPSLEMGILPREIRKLVERRKQVKQLMKQQDLNPDLILQYDIRQKALKLTANSMYGCLGFSYSRFYAKPLAALVTYKGREILMHTKEMVQKMNLEVIYGDTDSIMINTNSTNLEEVFKLGNKVKSEVNKLYKLLEIDIDGVFKSLLLLKKKKYAALVVEPTSDGNYVTKQELKGLDIVRRDWCDLAKDTGNFVIGQILSDQSRDTIVENIQKRLIEIGENVLNGSVPVSQFEINKALTKDPQDYPDKKSLPHVHVALWINSQGGRKVKAGDTVSYVICQDGSNLTASQRAYAPEQLQKQDNLTIDTQYYLAQQIHPVVARICEPIDGIDAVLIATWLGLDPTQFRVHHYHKDEEN"}, "smiles": ["Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1", "[Mg+2]", "[Zn+2]"], "ccd_codes": ["DCP", "MG", "ZN2"]}, "7ojq__1__1.A_1.C__1.F": {"sequences": {"1.A": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "GSHMSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["Cc1nnc(CN(Cc2ccc(C#N)cc2)C(=O)CSc2ccccc2Cl)o1", "Cc1nnc(CN(Cc2ccc(C#N)cc2)C(=O)CSc2ccccc2Cl)o1", "Cc1nnc(CN(Cc2ccc(C#N)cc2)C(=O)CSc2ccccc2Cl)o1"], "ccd_codes": ["VJE", "VJE", "VJE"]}, "7uko__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(\\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)O)CC2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "XQS", "HSR-HSR"]}, "8c6l__1__1.A__1.C": {"sequences": {"1.A": "MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGS"}, "smiles": ["COc1cc(/C=C(\\C#N)c2[nH]nc(N)c2C#N)ccc1O"], "ccd_codes": ["TO6"]}, "7xes__1__1.A_2.A__2.D": {"sequences": {"1.A": "MVQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEALDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTVAEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVMWANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLSFSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMGEAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLVSVRGIEGEAMLWDLNRSNIAASTGSACASEDLEANPVMVAIGASKELAHTAIRLSLSRFNTEAEIDKTIEVFSQAAVRLRNISSSYVDLVPRGSHHHHHH", "2.A": "MVQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEALDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTVAEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVMWANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLSFSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMGEAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLVSVRGIEGEAMLWDLNRSNIAASTGSACASEDLEANPVMVAIGASKELAHTAIRLSLSRFNTEAEIDKTIEVFSQAAVRLRNISSSYVDLVPRGSHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](C(=O)O)C(C)(C)S)c1O"], "ccd_codes": ["9ZN"]}, "8a7a__1__1.A_1.B__1.C_1.E_1.F_1.G": {"sequences": {"1.A": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA", "1.B": "GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA"}, "smiles": ["[Mg+2]", "[Mg+2]", "[Mg+2]", "CC(C)=CCC/C(Br)=C/COP(=O)(O)OP(=O)(O)O"], "ccd_codes": ["MG", "MG", "MG", "L7X"]}, "5sgr__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccccc2)nc1COc1nc2ccccc2nc1Cl"], "ccd_codes": ["IYK"]}, "8v8e__1__1.A__1.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTLEHHHHHH", "1.C": "GTDTTLEHH"}, "smiles": ["Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1"], "ccd_codes": ["7YY"]}, "7opm__1__1.A__1.D": {"sequences": {"1.A": "GSASMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS", "1.B": "MQLXLDSSNLARRRRRRR", "1.C": "RPPVKFIFPPPPLS"}, "smiles": ["C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1"], "ccd_codes": ["08G"]}, "8fko__1__1.C__1.I": {"sequences": {"1.C": "MASHHHHHHDYDGATTENLYFQGSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE", "1.A": "MASHHHHHHDYDGATTENLYFQGSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE"}, "smiles": ["C[C@H]1CC[C@@H](N)CN1c1ncnc2[nH]c(Cl)c(-c3cccc(C#N)c3)c12", "C[C@H]1CC[C@@H](N)CN1c1ncnc2[nH]c(Cl)c(-c3cccc(C#N)c3)c12"], "ccd_codes": ["Y3O", "Y3O"]}, "8baj__1__1.A__1.B": {"sequences": {"1.A": "GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNSKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE"}, "smiles": ["O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1"], "ccd_codes": ["9QN"]}, "7dyw__1__1.A__1.B_1.C": {"sequences": {"1.A": "QSTVPRLHRPSLQHFREQFLVPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTDEEWSQTLMTVNEFISKYIVNEPRDVGYLAQHQLFDQIPELKQDISIPDYCSLGDGEEEEITINAWFGPQGTISPLHQDPQQNFLVQVMGRKYIRLYSPQESGALYPHDTHLLHNTSQVDVENPDLEKFPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS"}, "smiles": ["COc1ccccc1CNc1cnc(C(=O)O)cc1C(=O)O", "[Mn+2]"], "ccd_codes": ["HRL", "MN"]}, "7ucy__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(/N)c1ccc(N2C[C@@H](CN3CCN(CC(=O)O)CC3)OC2=O)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "MV8", "HSR-HSR"]}, "7gnn__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)Nc1ccc2scnc2c1"], "ccd_codes": ["S39"]}, "7tmf__1__1.A_1.B__1.J_1.P": {"sequences": {"1.A": "MAHHHHHHMDALDLLLNRRSASRLAEPAPAGEQLENILRAGLRAPDHGTLQPWRFFIIADDGRERFSQLLEKGAREAGQDEKGIEKARNAPFRAPLIITVVARCEDHPKVPRWEQEMSAGCAVMAMQMAALAQGFNGIWRSGALTESPVVRAGFECREQDKIVGFLYLGTPQLKASTTIALPDTAPFVTRF", "1.B": "MAHHHHHHMDALDLLLNRRSASRLAEPAPAGEQLENILRAGLRAPDHGTLQPWRFFIIADDGRERFSQLLEKGAREAGQDEKGIEKARNAPFRAPLIITVVARCEDHPKVPRWEQEMSAGCAVMAMQMAALAQGFNGIWRSGALTESPVVRAGFECREQDKIVGFLYLGTPQLKASTTIALPDTAPFVTRF"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "O=P([O-])([O-])[O-]"], "ccd_codes": ["FMN", "PO4"]}, "8x6r__1__1.A__1.G_1.H_1.I": {"sequences": {"1.A": "GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)CC)C4)nc(OC3CCN(C)CC3)nc2c(OCC)c1-c1c(C)ccc2[nH]ncc12"], "ccd_codes": ["GDP", "MG", "Y9D"]}, "8gff__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H](OCC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["ZHE"]}, "8dj6__1__1.C__1.F_1.O": {"sequences": {"1.C": "MATTTVGLTDLKVRLVRDDFADAVAWVARSLPSRPTVPVLAGVLLTGSDDGLTISSFDYEVSAEVQIPAEIAAPGTVLVSGRLLSEITRALPNKPVDLSVEGTRVSLTCGSARFSLPTMAVEDYPALPELPAETGSVPADLFAEAIGQVAVAAGRDDTLPMLTGIRVEISGDRMVLAATDRFRLAVRELTWTTKTPDVEAAVLVPAKTLAEAAKTGLDGSEVQLALGAGPSVGQDGLLGIRSEGKRSTTRLLDAEFPKFRQLLPTEHTAMATIGVGELTEAIKRVALVADRGAQVRMEFADDVLHLSAGADDVGRAEEDLPVSFSGEPLTIAFNPGYLTDGLGALHSERVTFGFTTPSKPAVLRPATEADAALNGNGPFPAAETDYVYLLMPVRLPG", "1.A": "MATTTVGLTDLKVRLVRDDFADAVAWVARSLPSRPTVPVLAGVLLTGSDDGLTISSFDYEVSAEVQIPAEIAAPGTVLVSGRLLSEITRALPNKPVDLSVEGTRVSLTCGSARFSLPTMAVEDYPALPELPAETGSVPADLFAEAIGQVAVAAGRDDTLPMLTGIRVEISGDRMVLAATDRFRLAVRELTWTTKTPDVEAAVLVPAKTLAEAAKTGLDGSEVQLALGAGPSVGQDGLLGIRSEGKRSTTRLLDAEFPKFRQLLPTEHTAMATIGVGELTEAIKRVALVADRGAQVRMEFADDVLHLSAGADDVGRAEEDLPVSFSGEPLTIAFNPGYLTDGLGALHSERVTFGFTTPSKPAVLRPATEADAALNGNGPFPAAETDYVYLLMPVRLPG"}, "smiles": ["CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O", "CC(=O)[O-]", "CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O"], "ccd_codes": ["ACE-GLN-LEU-PRO-LEU-LTR-GLY-NH2", "ACT", "ACE-GLN-LEU-PRO-LEU-LTR-GLY-NH2"]}, "8cpb__1__1.B__1.H": {"sequences": {"1.B": "GAGAGMPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPA", "1.A": "GAGAGMPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPA"}, "smiles": ["CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O"], "ccd_codes": ["AH0"]}, "8ppg__1__1.A__1.F_1.G_1.H_1.I": {"sequences": {"1.A": "GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "O=P(O)(O)OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["ADP", "46I", "MN", "MN"]}, "7p1o__1__1.A__1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASNVNDPAKDATPYHVEFPLFRSANMASADKLSTGVGFHSFRIPAVVRTTTGRILAFAEGRRHDNRDFGDINLVYKRTKTTSDNGATLSDWESLREVVGSGDGTWGNPTPVVDNGTIYLFLSWNNGSYSQKGGDELPDGTITKKIDTTWYGRRHLYLTTSTDDGNTWSKPQDLTKELTPDGWSWDAVGPGNGIKLSSGELVVPAMGRNIVGRGTPGQRTWSVQRLNGAGAEGTVCETPDGKLYRNDRPSKAGYRIVARGTLSDGFSDFASDSGLPDPACQGSVLKYNTDAPPRTIFLNSASSDSRRQMRVRISYDADAAKYDYGRKLADAPVSGAGYEGGYSSMTKTADYKIGALVESDFFNDGTGGGSYRSIIWRRFNLSWILNGPNN"}, "smiles": ["O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1"], "ccd_codes": ["KDM"]}, "7fee__1__1.A__1.D": {"sequences": {"1.A": "MKTIIALSYIFCLVFADYKDDDDAMDQVNITEFYNKSLSSFENLYFQGKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTAKVGSLFLAAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDKTYLMFWIGVVSVLLLFIVYAYMYILWKAHSHAGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSDQARMDIELAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVDPIIYALRSKDLRHAFRSMFPSENLYFQGHHHHHHHHHH"}, "smiles": ["CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1"], "ccd_codes": ["9GF"]}, "7udg__1__1.A_1.B__1.U_1.X": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mg+2]", "CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MG", "MWI", "HSR-HSR"]}, "7sgi__1__1.A__1.B_1.C": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["CN(CCCCC(=O)NO)CC(=O)Nc1ccccc1", "[Zn+2]"], "ccd_codes": ["9DL", "ZN2"]}, "8bgz__1__1.A_1.B__1.F": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLNNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "1.B": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLNNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21"], "ccd_codes": ["QOI"]}, "7vnh__1__1.A__1.C": {"sequences": {"1.A": "GSIPHKENMFKSKHKLDFSLVSMDQRGKHILGYADAELVNMGGYDLVHYDDLAYVASAHQELLKTGASGMIAYRYQKKDGEWQWLQTSSRLVYKNSKPDFVICTHRQLMDEEGHDLLGKR"}, "smiles": ["O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12"], "ccd_codes": ["BHF"]}, "7qls__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MMANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVTDKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQDTCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGYVITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAIEGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGMGFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRDIARVMGVKVEGMGLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPALAQAALDDVCTGGNPREATLEDIVELYHTAWTSHHHHH", "1.B": "MMANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVTDKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQDTCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGYVITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAIEGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGMGFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRDIARVMGVKVEGMGLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPALAQAALDDVCTGGNPREATLEDIVELYHTAWTSHHHHH"}, "smiles": ["COc1ccc(CC(N)=O)cc1OC", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "[Fe+3]", "COc1ccc(CC(N)=O)cc1OC", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "[Fe+3]"], "ccd_codes": ["E9I", "APR", "FE", "E9I", "APR", "FE"]}, "7gec__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12"], "ccd_codes": ["NEL"]}, "8jot__1__1.A__1.B": {"sequences": {"1.A": "MKKGHHHHHHGQKPKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCTYGDLLNFLRRKAEAMLGPSLSPGQDPEGGVDYKNIHLEKLDKEDGRPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPESIFDSVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQITSFLQEQAQEDRR"}, "smiles": ["Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1"], "ccd_codes": ["UKI"]}, "7ejv__1__1.B__1.D": {"sequences": {"1.B": "PMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRRLPKPP", "1.A": "ATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRR"}, "smiles": ["CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1", "CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1"], "ccd_codes": ["YK2", "YK2"]}, "7m96__1__1.A__1.E": {"sequences": {"1.A": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK", "1.B": "GPGGSSMGTLGARRGLEWFLGFYFLSHIPITLLMDLQGVLPRDLYPVELRNLQQWYIEEFKDPLLQTPPAWFKSFLFCELVFQLPFFPIAAYAFFKGGCKWIRTPAIIYSVHTMTTLIPILSTLLLDDFSKASHFRGQGPKTFQERLFLISVYIPYFLIPLILLLFMVRNPYYK"}, "smiles": ["CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc21", "CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc21"], "ccd_codes": ["YTD", "YTD"]}, "8p1p__1__1.A__1.E": {"sequences": {"1.A": "GPNPNDWRRVDGWPVGLKNVGNTCWFSAVIQSLFQLPEFRRLVLSYSLPQNVLENCRSHTEKRNIMFMQELQYLFALMMGSNRKFVDPSAALDLLKGAFRSSEEQQQDVSEFTHKLLDWLEDAFQLAVNVNSHRNKSENPMVQLFYGTFLTEGVREGKPFCNNETFGQYPLQVNGYRNLDECLEGAMVEGDVELLPSDHSVKYGQERWFTKLPPVLTFELSRFEFNQSLGQPEKIHNKLEFPQIIYMDRYMYRSKELIRNKRECIRKLKEEIKILQQKLERYVKYGSGPARFPLPDMLKYVIEFASTKPASSGSGAPRTVTDEEINFVKTCLQRWRSEIEQDIQDLKTCIASTTQTIEQMYCDPLLRQVPYRLHAVLVHEGQANAGHYWAYIYNQPRQSWLKYNDISVTESSWEEVERDSYGGLRNVSAYCLMYINDKLPYFNAEAAPTESDQMSEVEALSVELKHYIQEDNWRFEQEVEEWEEEQSCKIPQME", "2.B": "GPNPNDWRRVDGWPVGLKNVGNTCWFSAVIQSLFQLPEFRRLVLSYSLPQNVLENCRSHTEKRNIMFMQELQYLFALMMGSNRKFVDPSAALDLLKGAFRSSEEQQQDVSEFTHKLLDWLEDAFQLAVNVNSHRNKSENPMVQLFYGTFLTEGVREGKPFCNNETFGQYPLQVNGYRNLDECLEGAMVEGDVELLPSDHSVKYGQERWFTKLPPVLTFELSRFEFNQSLGQPEKIHNKLEFPQIIYMDRYMYRSKELIRNKRECIRKLKEEIKILQQKLERYVKYGSGPARFPLPDMLKYVIEFASTKPASSGSGAPRTVTDEEINFVKTCLQRWRSEIEQDIQDLKTCIASTTQTIEQMYCDPLLRQVPYRLHAVLVHEGQANAGHYWAYIYNQPRQSWLKYNDISVTESSWEEVERDSYGGLRNVSAYCLMYINDKLPYFNAEAAPTESDQMSEVEALSVELKHYIQEDNWRFEQEVEEWEEEQSCKIPQME"}, "smiles": ["OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1", "OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1"], "ccd_codes": ["WF0", "WF0"]}, "8oqx__1__1.A__1.C_1.D_1.G": {"sequences": {"1.A": "MILIADSGSTKTHWNVLDQGRVIGEIFTKGMNPFFQTPEEMGREIERTLLPQLNSNRFCEVHFFGAGCIPEKVPVVRNVLKGCLDVSSLIEVDTDMLAAAKASCGRSPGIVCIMGTGSNSCFYDGEKIAANVSPLGFILGDEGSGAVLGKLLIGDLLKNQMGEELKEKFLRQYELTPANIIERVYRQPFPNRFLAGISPFLAENIEHPAIHSLVLNAFKSFLTRNVMQFDYTRYKAHFIGSVAYYYKDILEEAAAATGIRTGTIVRNPMEGLRTYYSTVAKTV", "1.B": "MILIADSGSTKTHWNVLDQGRVIGEIFTKGMNPFFQTPEEMGREIERTLLPQLNSNRFCEVHFFGAGCIPEKVPVVRNVLKGCLDVSSLIEVDTDMLAAAKASCGRSPGIVCIMGTGSNSCFYDGEKIAANVSPLGFILGDEGSGAVLGKLLIGDLLKNQMGEELKEKFLRQYELTPANIIERVYRQPFPNRFLAGISPFLAENIEHPAIHSLVLNAFKSFLTRNVMQFDYTRYKAHFIGSVAYYYKDILEEAAAATGIRTGTIVRNPMEGLRTYYSTVAKTV"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]", "NC(CCO)(CCO)CCO"], "ccd_codes": ["ACP", "SO4", "TAM"]}, "7fwl__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1"], "ccd_codes": ["O6Q"]}, "7gbp__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)[C@H](c1cccc(Cl)c1)N(C)C"], "ccd_codes": ["KYC"]}, "8j5e__1__1.A__1.B": {"sequences": {"1.A": "STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG", "2.A": "STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG"}, "smiles": ["Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", "Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"], "ccd_codes": ["TQR", "TQR"]}, "7geg__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2"], "ccd_codes": ["NJU"]}, "8cev__1__1.A__1.C": {"sequences": {"1.A": "MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVINFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKILFLQQSIFRFLNIPTTSTEKVSHE"}, "smiles": ["Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["UG9"]}, "8q31__1__1.A__1.C": {"sequences": {"1.A": "GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMRH"}, "smiles": ["CNc1nc(Cl)nc2c1ncn2Cc1ccccc1N"], "ccd_codes": ["IVR"]}, "7kbj__1__1.B_1.C__1.L_1.M_1.O": {"sequences": {"1.B": "EPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSN", "1.C": "TPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPR", "1.D": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCR"}, "smiles": ["OCCOCCOCCOCCO", "OCCO", "NNNc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1"], "ccd_codes": ["PG4", "EDO", "WAV"]}, "7ukt__1__1.A_1.B__1.U_1.Y": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKAS", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["[Mn+2]", "[H]/N=C(/N)c1ccc(C2=NO[C@H](CN3CCC(CC(=O)O)CC3)C2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "NJF", "HSR-HSR"]}, "7xbm__1__1.A__1.C_1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAXILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTGLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCC(O)CO"], "ccd_codes": ["HEM", "CRY"]}, "7u70__1__1.A__1.C": {"sequences": {"1.A": "QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL"}, "smiles": ["O=C(N[C@@H]1C[C@H](c2nnn[nH]2)c2ccccc21)c1cccc(F)c1"], "ccd_codes": ["LW0"]}, "8ie5__1__1.A__1.B": {"sequences": {"1.A": "MTVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKPKDTQQALSLEHHHHHH"}, "smiles": ["Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1"], "ccd_codes": ["EZE"]}, "7ntz__1__1.A__1.B": {"sequences": {"1.A": "GMQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAIAHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYRENDKGGKDWINPADVELTFDDKGRPVSAVLKADGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIEVMVQVNGKLRGKITVAADASKADLEAAALANEGAVKFMEGKPAKKIIVVPGRLVNIVV"}, "smiles": ["CC(C)C[C@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["USB"]}, "5sif__1__1.A__1.I": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cc(F)ccc3F)n2)c1"], "ccd_codes": ["JOO"]}, "7gnc__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O"], "ccd_codes": ["DMS", "RW9"]}, "7fuf__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["Cn1ccc(-c2ccc(Cl)c(CNc3nc4[nH]c(Cc5ccccc5)cc(=O)n4n3)c2)n1"], "ccd_codes": ["YP8"]}, "7gf2__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12"], "ccd_codes": ["O0X"]}, "7gbw__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CCC[C@@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1"], "ccd_codes": ["L6R"]}, "8b75__1__1.A__1.B": {"sequences": {"1.A": "MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEKVHHHHHH"}, "smiles": ["Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2CO)n1"], "ccd_codes": ["PJU"]}, "8jmz__1__1.A__1.C_1.E_1.J": {"sequences": {"1.A": "GPAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE"}, "smiles": ["Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1", "O=S(=O)([O-])[O-]", "OCC(O)CO"], "ccd_codes": ["UKI", "SO4", "CRY"]}, "7rh3__1__1.A__1.C": {"sequences": {"1.A": "MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI"}, "smiles": ["CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"], "ccd_codes": ["59O"]}, "7vjt__1__1.A__1.C": {"sequences": {"1.A": "SNIGSGGSQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ"}, "smiles": ["O=c1oc2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12"], "ccd_codes": ["7IJ"]}, "7uas__1__1.A__1.C": {"sequences": {"1.A": "SATQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC"}, "smiles": ["CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1"], "ccd_codes": ["MBU"]}, "7rf9__1__1.A_1.B__1.G": {"sequences": {"1.A": "MNTDRYDSLTEVEVEGLSYLYNFADGHAYHDINEHYVDIINNLQRYWQEGKDHSIPDMEKAFKNQFAELIDSSTLHSTNHFSVCPTASNSIDIVAAWLHKENKRTALIEPAFDNLYLLLKRRGVDISAFDELALKNEHQLAQIVSSGDIDALFLVNPNNPTGLEMTESEFVYLVEQCKAHNITILLDRTFRIYGKTNFDDYQILEQSGIDYVVIEDTGKTWPTQDLKISLMVYSEAISSTMRLLYEEIFLCSSNFALALLKQFVAVTAKFGVDATIKNEVRRRSETINDALAGTGLKVFDNDEKCQLPLCWIDISATGYDDVSFAARLKEHDIAVLPGRFFYWNSKSQHTQFIRVSLMKPDAEFYEGIGKLKEAVTRILEKLEHHHHHH", "1.B": "MNTDRYDSLTEVEVEGLSYLYNFADGHAYHDINEHYVDIINNLQRYWQEGKDHSIPDMEKAFKNQFAELIDSSTLHSTNHFSVCPTASNSIDIVAAWLHKENKRTALIEPAFDNLYLLLKRRGVDISAFDELALKNEHQLAQIVSSGDIDALFLVNPNNPTGLEMTESEFVYLVEQCKAHNITILLDRTFRIYGKTNFDDYQILEQSGIDYVVIEDTGKTWPTQDLKISLMVYSEAISSTMRLLYEEIFLCSSNFALALLKQFVAVTAKFGVDATIKNEVRRRSETINDALAGTGLKVFDNDEKCQLPLCWIDISATGYDDVSFAARLKEHDIAVLPGRFFYWNSKSQHTQFIRVSLMKPDAEFYEGIGKLKEAVTRILEKLEHHHHHH"}, "smiles": ["[H]/N=C(\\N)NCCC/C(=N\\C=C1\\C(COP(=O)(O)O)=CNC(C)=C1O)C(=O)O"], "ccd_codes": ["EJ1"]}, "7za0__1__1.A__1.B": {"sequences": {"1.A": "ASVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILFQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI", "2.A": "ASVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILFQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI"}, "smiles": ["CCCCOc1ccc(OCCCN2CCOCC2)cc1", "CCCCOc1ccc(OCCCN2CCOCC2)cc1"], "ccd_codes": ["PX9", "PX9"]}, "7ug5__1__1.A__1.E": {"sequences": {"1.A": "GKLSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMDLSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP"}, "smiles": ["Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12"], "ccd_codes": ["N6I"]}, "8k2k__1__1.A__1.B": {"sequences": {"1.A": "GPGKEDRILKVWTVDPLVKVFRDSEPVTTGQALAEVARGERATLQIVIRCAKPIQELHAKVGPLALGSNAKQVLESAPVRFVGYVPVDRPIPRPPKDQLRRPPADFPDPLLEEKTIAVDENQVQPIWVTVAVPTNTQPGLYQGSVHISGRVDGRQITTKVPVAIKVFDIEVGQSRLWVTNWFSMQSRHMKIAPEPDSQQYWALLSRYARNMSEHRQNVVLVSPLSLATFQLDKSSRMEVDFSRFDRWVRIFIAEGVIGRIEGGHLGGRSSDWESPFVVRIKELREGNIITKSVAPTSEEANQFYAQFLPALVNHLRDRGWLEKYAQHLADEPVRTNIESYRAISKLVRKYAPELKIIEACHTKDLAGAIDVWVPQLNFLHNDFEHYQKRQRAGDEVWFYTCIYPQGEYANRFIEQPLLKTRLLHWINYRYGMTGYLHWGYNQWGKDSPFTHTTKQHTGQQYLPAGDPWIVYPGRDGPLDSIRHEAMCDGIADYELLSMLGERDPEAAKRLVNRHVLDFDRYNCNVEAFRATRLELLELLSRQ"}, "smiles": ["CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1"], "ccd_codes": ["GNL"]}, "8fgd__1__1.A_2.A__2.B_2.C_2.D": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVF"]}, "7y0u__1__1.A__1.C_1.E_1.F": {"sequences": {"1.A": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH", "1.B": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH"}, "smiles": ["O=C(CCCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "NO", "O=C(CCCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "NO"], "ccd_codes": ["I7X-PHE-PHE", "HEM", "HOA", "I7X-PHE-PHE", "HEM", "HOA"]}, "8cyz__1__1.A_1.C__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.C": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CSc1ccc(N(Cc2cc(Cl)cs2)C(=O)Cc2cncc3ccccc23)cc1"], "ccd_codes": ["P6I"]}, "7geh__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21"], "ccd_codes": ["NKU"]}, "8ufs__1__1.A_1.B__1.O_1.P_1.S_1.T": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTQIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTQIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "OCC(O)CO", "OCC(O)CO"], "ccd_codes": ["HEM", "BH4", "CRY", "CRY"]}, "7gir__1__1.A_1.B__1.F_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@]1(O)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QIB", "DMS"]}, "7yxe__1__1.A__1.C": {"sequences": {"1.A": "MGSSYHHHHHHSSGENLYFQHMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYKHTTS"}, "smiles": ["CNc1ncnc2c(-c3ccccc3)[nH]nc12"], "ccd_codes": ["I82"]}, "7shh__1__1.A__1.E": {"sequences": {"1.A": "GMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD"}, "smiles": ["COc1ccc([C@H]2CCC(=O)NC2=O)cc1"], "ccd_codes": ["9FT"]}, "7ulf__1__1.A_2.A__2.B_2.C_2.D_2.E": {"sequences": {"1.A": "GAMRVEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIRRLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGNVCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDTNGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAFANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL", "2.A": "GAMRVEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIRRLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGNVCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDTNGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAFANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL"}, "smiles": ["N[C@@H](CCC(=O)O)C(=O)O", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]", "[Mn+2]"], "ccd_codes": ["GGL", "GTP", "MN", "MN"]}, "7szc__1__1.A__1.F": {"sequences": {"1.A": "GPMAAARATTPADGEEPAPEAEALAAARERSSRFLSGLELVKQGAEARVFRGRFQGRAAVIKHRFPKGYRHPALEARLGRRRTVQEARALLRCRRAGISAPVVFFVDYASNCLYMEEIEGSVTVRDYIQSTMETEKTPQGLSNLAKTIGQVLARMHDEDLIHGDLTTSNMLLKPPLEQLNIVLIDFGLSFISALPEDKGVDLYVLEKAFLSTHPNTETVFEAFLKSYSTSSKKARPVLKKLDEVRLRGRKRSMVG", "1.B": "GPHMQLTHQLDLFPECRVTLLLFKDVKNAGDLRRKAMEGTIDGSLINPTVIVDPFQILVAANKAVHLYKLGKMKTRTLSTEIIFNLSPNNNISEALKKFGISANDTSILIVYIEEGEKQINQEYLISQVEGHQVSLKNLPEIMNITEVKKIYKLSSQEESIGTLLDAIICRMSTKDVL"}, "smiles": ["CC1(N2C(=O)c3cccc(O)c3C2=O)CCC(=O)NC1=O"], "ccd_codes": ["DO0"]}, "7dh9__1__1.A__1.B": {"sequences": {"1.A": "HDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRR"}, "smiles": ["COc1ccc2nc3c(CO)cc(OC)cc3c(SCC3CCNCC3)c2c1"], "ccd_codes": ["H7F"]}, "7px0__1__1.B__1.T_1.W": {"sequences": {"1.B": "MAGRITINGTSHEVNLSALPADISLNTFIREYAGLTGTKFMCQEGGCGVCVCTLTGIHPETGELRTWAVNSCLTLLNTCLGLEVTTSEGLGNKRVGYHAIQQRLAKMNGTQCGYCSPGIVMNMYGLLKSKGGKVTMEEVENSFGGNICRCTGYRPILDAMKSFAVDSNIQVPAECIDIEDLSTKKCPKTGQTCSGSCKKQQPKGSQLYPDGSRWSWPVSLGDLFAALQGAVKEKLPYMLVAGNTAHGVYRRSPDIKAFIDVSGLAELKGHKLSADNSSLTLGGNLSLSETMELCRQLENTKGFEYLSQVWQHLDWIANVPVRNAGTLAGNLSIKHAHPEFPSDVFIVLEALDAQVIVQEAVDKQQTVSLASYLGSSMEGKIIRGLVLRAYPKERFAFDSYKIMPRAQNAHAYVNAAFLVEFTADAKVKSARICFGGIHPEFVHATAIENLIRDKNPFENGLVEKAFGQLSTLLQPDAVLPDASPVYRRKLACGLFYKFLLKIAAQRKQGLGSRFVTGGSLLKRPVSSGQQSFETFQEHYPVTKATEKHEGLIQCSGEATYSNDLPTQHNQLWAAFVIAKKVGAKVTKVDTQPALDLPGVVAYLDAKDIPGPNYVGPKIRDQFFFPKDEELFATGEIKFYGQPVGIILANSNSLANRAAELVKLTYEGGAEEILPSLKAVLDKVGSEAGNNKRLEQPIKSTIDVLQLEEPFDVSSSGQLDMGLQYHYYMEPQTTVVLPFEGGLQVYAATQWMDLTQDTIANVLNLKSNDVQVKTRRIGGGYGGKATRCNLAAAAAALAAHKLNRPIRFVQSLESIMTSLGKRWAFHCDYDFFVQKSGKISGIVSRFYEDAGYLANESPIGHTVLLSKNCYEFSDNYKLDGYLVCTDSPSNTPCRAPGSVEGIAMMENIIEHIAFETGVDPADVRFANLLPAHKMGDMMPRFLESTKYRERKAEAIAHNKENRWHKRGLGLCIMEYQIGYFGQYPATVAIYHSDGTVVVSHGGIEMGQGMNTKISQVAAHTLGIPMEQVRIEASDTINGANSMVTGGAVGSETLCFAVRKACETLNERLKPVREEVKPENWQDLIQEAYNRKINLIASDQCKQGDMDPYSVCGLCLTEVELDVLTGNYIVGRVDILEDTGESLNPNVDIGQIEGAFMMGLGYWTSEQVIADPKTGECLTNRTWTYKPPGAKDIPTDLRIELLPKSPNKAGFMRSKATGEPAICLSIAVAFALQQALQSARDDAGVPKSWVTLTAPMTPEHLVLHSGTEPSQFKLN", "1.A": "MAGRITINGTSHEVNLSALPADISLNTFIREYAGLTGTKFMCQEGGCGVCVCTLTGIHPETGELRTWAVNSCLTLLNTCLGLEVTTSEGLGNKRVGYHAIQQRLAKMNGTQCGYCSPGIVMNMYGLLKSKGGKVTMEEVENSFGGNICRCTGYRPILDAMKSFAVDSNIQVPAECIDIEDLSTKKCPKTGQTCSGSCKKQQPKGSQLYPDGSRWSWPVSLGDLFAALQGAVKEKLPYMLVAGNTAHGVYRRSPDIKAFIDVSGLAELKGHKLSADNSSLTLGGNLSLSETMELCRQLENTKGFEYLSQVWQHLDWIANVPVRNAGTLAGNLSIKHAHPEFPSDVFIVLEALDAQVIVQEAVDKQQTVSLASYLGSSMEGKIIRGLVLRAYPKERFAFDSYKIMPRAQNAHAYVNAAFLVEFTADAKVKSARICFGGIHPEFVHATAIENLIRDKNPFENGLVEKAFGQLSTLLQPDAVLPDASPVYRRKLACGLFYKFLLKIAAQRKQGLGSRFVTGGSLLKRPVSSGQQSFETFQEHYPVTKATEKHEGLIQCSGEATYSNDLPTQHNQLWAAFVIAKKVGAKVTKVDTQPALDLPGVVAYLDAKDIPGPNYVGPKIRDQFFFPKDEELFATGEIKFYGQPVGIILANSNSLANRAAELVKLTYEGGAEEILPSLKAVLDKVGSEAGNNKRLEQPIKSTIDVLQLEEPFDVSSSGQLDMGLQYHYYMEPQTTVVLPFEGGLQVYAATQWMDLTQDTIANVLNLKSNDVQVKTRRIGGGYGGKATRCNLAAAAAALAAHKLNRPIRFVQSLESIMTSLGKRWAFHCDYDFFVQKSGKISGIVSRFYEDAGYLANESPIGHTVLLSKNCYEFSDNYKLDGYLVCTDSPSNTPCRAPGSVEGIAMMENIIEHIAFETGVDPADVRFANLLPAHKMGDMMPRFLESTKYRERKAEAIAHNKENRWHKRGLGLCIMEYQIGYFGQYPATVAIYHSDGTVVVSHGGIEMGQGMNTKISQVAAHTLGIPMEQVRIEASDTINGANSMVTGGAVGSETLCFAVRKACETLNERLKPVREEVKPENWQDLIQEAYNRKINLIASDQCKQGDMDPYSVCGLCLTEVELDVLTGNYIVGRVDILEDTGESLNPNVDIGQIEGAFMMGLGYWTSEQVIADPKTGECLTNRTWTYKPPGAKDIPTDLRIELLPKSPNKAGFMRSKATGEPAICLSIAVAFALQQALQSARDDAGVPKSWVTLTAPMTPEHLVLHSGTEPSQFKLN"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "OCC(O)CO", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["FAD", "CRY", "FAD"]}, "8uuv__1__1.A__1.B": {"sequences": {"1.A": "SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK"}, "smiles": ["Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C3CC3)c2)c1"], "ccd_codes": ["Y2I"]}, "7sgg__1__1.A__1.B_1.D": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["O=C(CCCCCCC(=O)Nc1ccccc1)NO", "[Zn+2]"], "ccd_codes": ["SHH", "ZN2"]}, "7xgi__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "GSMGDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPDKS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1", "[Mg+2]"], "ccd_codes": ["SAH", "DNI", "MG"]}, "8dml__1__1.B__1.J": {"sequences": {"1.B": "MGSSHHHHHHSQDPVHFYETSYKYQAADSTYMHDVAINVSIKGNHFTSDIIIRELVKSENKNYYNVIGHGDIIQKNTHQYYLNFDNIDVYTGTNKANMKPYKEPTSISSLINKSNNIRVVYLSEEYVVVEFFFYDGQIITLHRY", "1.A": "MTAKDDYPSLSFQQDYVYIFSSDFQLSEELGVALINALSAKEIVPERLYVMLNDKTISFSFISKNKKSKNRVLSTEKKLNYKHISEYIVNEIEY"}, "smiles": ["C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["JN3"]}, "7x2x__1__1.A__1.E_1.N": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMKLLATAIAGLAIVGQPLASASPTARTDVKLPLPQRLLHDWANGSWVENISVRPNGNLLVSTSTPDGSVWQIKEPWKDQPEVELVYNFDQWVDRLIGIGETTPDKYVVVGSRFYSTDPMSSHVDRTFAAMELDFSGSANKDKPAVRLIAWFPDAHLLQGVAALPWDRTKVLISDQYLLRPRAAPQKDWTPARGQVWTLDTVTGAHEVVFANDTALDTTYRHGYDVGINGIKIRRDWLYWVNSDDGNIYRLKIDKTGHAVPPAKPEVVAFQDTIWDDFTFGPEHEDTIWATGFNAIFAASPQGKVVTVNGVGTSDNGIMPGPTACAFGRSPHDRNILYVTGNMGEIPVDIEHVHLKGWVRAIDTTGFHF"}, "smiles": ["C/C1=C\\C[C@@H](O)/C(C)=C/CC(C)(C)/C=C/C1", "OCCO"], "ccd_codes": ["80N", "EDO"]}, "8aue__1__1.A__1.C_1.D": {"sequences": {"1.A": "HHHHHHMASSAQDGNNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQGTFICSGGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQDPVVGYTDYPFLQGNGSNGPLSRL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "COCCOC(=O)/C(=N\\O)C(C)=O"], "ccd_codes": ["FMN", "O8R"]}, "8k9y__1__1.A__1.C_1.E": {"sequences": {"1.A": "TEFEKTQKKYQDFIATLPKSKGWRPDEILTQYGGHWWQECLLEGLFHAKDHFEARPTDFLVCSYPKTGTTWLKALTYAIVNRSRYDDAANPLLKRNPHEFVPYVEIDFAFYPTVDVLQDRKNPLFSTHIPNGLLPDSIVNSGCKMVYIWRDPKDTFISMWTFLHKEKSQEGQLASLEDSFDMFCKGLSVYGPYLDHVLGYWKAYQENPDRILFLRYETMRANPLPFVKRLAEFMGYGFTDEEEENGVAEKVVKLCSFETLKNLEANKGDKEREDRPAVYANSAYFRKGKVGDWANYLTPEMAARIDGLVEEKFKDTGLLQHDN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O", "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]"], "ccd_codes": ["A3P", "FLC"]}, "8a6w__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTEAPDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVIDAERQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDKEASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDMFLRWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDLVSVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRDQWDLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKMMLLFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELSLMTERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["K2B", "HEM"]}, "7w5h__1__1.A__1.C_1.F": {"sequences": {"1.A": "GAGAGAGAGAGMGQPTTTSLFMRDVMFHRMTGTSQAVNDVATLSGERREIIRRALNKKILVPNILELMPAWPSEFQPNIDEVNVEIDEWLKTVNVAKEKKLKHRARGNYTLLAGIYYPHCRKEKMLALSQFLYWIFFWDDEIDTGGELTEDREGTILCCAETNKCINDCLGPEPNYTPPPGSRGTVEMLYPILRDLRAGLSPVSTMRLKQELHDYVNGVKNQQKVRQEDHLPNPWDHFQMRVDDVGVIPSITQNEYAMDFTLPDWIRRHEAMEEIVLQCTKLTILLNEILSLQKEFRVSQLENLCLLFMNTYDMSIEQSIHKVLGLLKDHYKICIEAEARLPWSTTDEKLNNNIREYIRGCQRLATGTACWSYNCERYFKLSQLNDQQELLLDLSRT"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C/CS[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["FPS", "MG"]}, "8joo__1__1.A__1.C_1.D": {"sequences": {"1.A": "MPGQQEQQAPSEHPEQQELLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLSDSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRRVEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEPDHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFGMLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERLQPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAVIPVIAAANRDPDVYPDAGRLDLERNGLPHLGFGQGPHFCIGAHLARVELQVVLEALTERFPDLRFGIPENALKWKRGHFMNGLHELPVAW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\\C(=O)NCCC[C@@H]5NC(=O)/C(=C(O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O"], "ccd_codes": ["HEM", "EIA"]}, "7mwt__1__1.A__1.B_1.C": {"sequences": {"1.A": "LPQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRNQKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRDKISNGNWQSHIGRSPSLFVNAATWGLLFTGKLVSTHNEASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRDLYGHGRDNSAGLDLANEHRLHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)C1(C(=O)O)CCC1"], "ccd_codes": ["FAD", "ZPS"]}, "7ggd__1__1.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12", "CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12"], "ccd_codes": ["OUF", "OUF"]}, "8etl__1__1.A__1.C": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEGESILHSEIGRLNNQSLLWGPYRPNIYFGTRPRIGKSLMTGLMWGKIESYTDFQHTVRYTCEQNEGMKGYGWDEYDPRRGGIQSIHDIQNGLDITTSFVKIPGGAHGGSWAARIKGTLNDDAPKDQKTIVVFYVSQEGENSELEAVPSENEFGYEGDVILKGRSEALGNYKLVVTKGKGVIPQSDHDLSRLRGPGQTVVQSLTYPDEVLWQAKPILFQQLKAGIDWLVENKYDVADPPPPWQVYLLANKPGSGNVHIVQKVFEGDFEFDILFSSESAGKEVTSKDLEREVKQATEVFGERFARVFDLKAPFQGDNYKKFGKSMFSNLIGGIGYFYGHSLVDRSYAPEYDEENEGFWEDAAEARARHQEALEGPYELFTSIPSRPFFPRGFLWDEGFHLLPIADWDIDLALEIIKSWYNLMDEDGWIAREQILGAEARSKVPKEFQTQYPHYANPPTLFLVLDNFVERLRKNNASQPVVKDNLSLDETLSTASVDNPEVGLEYLRRLYPLLRRQFDWFRKTQAGDIKSYDREAYSTKEAYRWRGRTVSHCLTSGLDDYPRPQPPHPGELHVDLMSWVGVMVKSLISIGSLLGATEDVEFYTKVLDAIEHNLDDLHWSEKEGCYCDATIDEFEEHKLVCHKGYISLFPFLTGLLKPDSPKLGKLLALIGDESELWSPYGLRSLSKKDEFYGTAENYWRSPVWININYLAIVQLYNIATQDGPYKETARDLYTRLRKNIVETVYRNWEETGFAWEQYNPETGKGQRTQHFTGWTSLVVKIMSGHHHHHH"}, "smiles": ["CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O"], "ccd_codes": ["VND"]}, "8d6e__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMHQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP"}, "smiles": ["Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C"], "ccd_codes": ["QGI"]}, "8a56__1__1.A_1.B__1.I": {"sequences": {"1.A": "HHHHHHDYDIPTTENLYFQGAMGKIVIIGGVAGGMSAATRLRRLMEDAEIVVMEKGPFVSFANCGLPYYVSGEIAEREQLLVQTPEALKARFNLDVRPHHEVVAIDPIEKVITVKHETEILTEHYDKLILSPGAKPFVPPITGLAEAKNVFSLRNVPDLDQIMTALTPETKRAVVIGAGFIGLEMAENLQKRGLEVTLVEKAPHVLPPLDEEMAAFVKAELSKNNVQVITGQSAVAFEEEGQVIRLEDGQTLASDLTILSVGVQPENTLAVEAGVATGLRGGIVVDEHYQTNQPDIYAVGDAIVVKQQITQEDALISLASPANRQGRQVADVIAGLERKNQGSIGTAIVRVFDLTAASTGLSERAAKAAGLTTAVVHISGKDHAGYYPGATDLQLKLVFHPTTGEIYGAQGIGAKGVDKRIDILATAIKGQLTIFDLPELEFTYAPPFGSAKDPVNMLGYAAMNLVEGLSENVQWYELSNELAKGAVLLDVRNPAERANGQFKNAVSIPLNELRERLEELDKSTEYIVSCHSGLRSYIAERMLKQAGISAKNLDGAFALYRMVKPEELENV", "1.B": "HHHHHHDYDIPTTENLYFQGAMGKIVIIGGVAGGMSAATRLRRLMEDAEIVVMEKGPFVSFANCGLPYYVSGEIAEREQLLVQTPEALKARFNLDVRPHHEVVAIDPIEKVITVKHETEILTEHYDKLILSPGAKPFVPPITGLAEAKNVFSLRNVPDLDQIMTALTPETKRAVVIGAGFIGLEMAENLQKRGLEVTLVEKAPHVLPPLDEEMAAFVKAELSKNNVQVITGQSAVAFEEEGQVIRLEDGQTLASDLTILSVGVQPENTLAVEAGVATGLRGGIVVDEHYQTNQPDIYAVGDAIVVKQQITQEDALISLASPANRQGRQVADVIAGLERKNQGSIGTAIVRVFDLTAASTGLSERAAKAAGLTTAVVHISGKDHAGYYPGATDLQLKLVFHPTTGEIYGAQGIGAKGVDKRIDILATAIKGQLTIFDLPELEFTYAPPFGSAKDPVNMLGYAAMNLVEGLSENVQWYELSNELAKGAVLLDVRNPAERANGQFKNAVSIPLNELRERLEELDKSTEYIVSCHSGLRSYIAERMLKQAGISAKNLDGAFALYRMVKPEELENV"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O"], "ccd_codes": ["PAP"]}, "8g69__1__1.A__1.C": {"sequences": {"1.A": "MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED"}, "smiles": ["CCc1cc(C)nn1-c1ccc(N)cc1"], "ccd_codes": ["YXN"]}, "8gm5__1__1.A__1.D": {"sequences": {"1.A": "SSSGSPANSFHFKEAWKHAIQKAKHMPDPWAEFHLEDIATERATRHRYNAVTGEWLDDEVLIKMASQPFGRGAMRECFRTKKLSNFLHAQQWKGASNYVAKRYIEPVDRDVYFEDVRLQMEAKLWGEEYNRHKPPKQVDIMQMCIIELKDRPGKPLFHLEHYIEGKYIKYNSNSGFVRDDNIRLTPQAFSHFTFERSGHQLIVVDIQGVGDLYTDPQIHTETGTDFGDGNLGVRGMALFFYSHACNRICESMGLAPFDLSPRERDAVNQNTKLLQSAKTILRGTEEKCGGGGGGGNSSRLHLPRASAVALEVQRLNALDLEKKIGKSILGKVHLAMVRYHEGGRFCEKGEEWDQESAVFHLEHAANLGELEAIVGLGLMYSQLPHHILADVSLKETEENKTKGFDYLLKAAEAGDRQSMILVARAFDSGQNLSPDRCQDWLEALHWYNTALEMTDCDEGGEYDGMQDEPRYMMLAREAEMLFTGGYGLEKDPQRSGDLYTQAAEAAMEAMKGRLANQYYQKAEEAWAQMEE", "1.B": "ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O"], "ccd_codes": ["ADP", "EKI"]}, "7tev__1__1.A_2.A__2.D": {"sequences": {"1.A": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF", "2.A": "GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF"}, "smiles": ["Cc1[nH+]cc(COP(=O)(O)O)c(C[NH2+][C@H]2C[C@@H](C(=O)[O-])C[C@H]2C=O)c1[O-]"], "ccd_codes": ["I1T"]}, "8chl__1__1.A__1.C_1.E": {"sequences": {"1.A": "GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE"}, "smiles": ["C=C[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1", "OCC(O)CO"], "ccd_codes": ["USV", "CRY"]}, "7pdt__1__1.A__1.E": {"sequences": {"1.A": "GPHMSTSSANEDMPVEKILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLAASASHRSIAVKDGILLTTGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQAT", "1.B": "KHKILHRLLQDSS", "1.C": "GPHMSTSSANEDMPVEKILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLAASASHRSIAVKDGILLTTGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQAT", "1.D": "KHKILHRLLQDSS"}, "smiles": ["CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)[O-])cc4)OCCO3)ccc21"], "ccd_codes": ["BM6"]}, "7gm1__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1"], "ccd_codes": ["RFR"]}, "7gjv__1__1.A_1.B__1.J_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21", "CS(C)=O"], "ccd_codes": ["QP6", "DMS"]}, "7gnd__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21"], "ccd_codes": ["DMS", "RVR"]}, "7rnk__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1CC(C(=O)N2CCN(c3ccc(CO)c(Cl)c3)CC2)=NC(=O)N1"], "ccd_codes": ["5ZT"]}, "7pph__1__1.A_1.B__1.H_1.J": {"sequences": {"1.A": "GMNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH", "1.B": "GMNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH"}, "smiles": ["O=C(Nc1ccc(C2=NNC(=O)[C@@](c3cccc4ncccc34)(C(F)(F)F)C2)cc1)N1Cc2ccncc2C1", "O=P([O-])([O-])[O-]"], "ccd_codes": ["7YE", "PO4"]}, "7y3s__1__1.B__1.G_1.H_1.J_1.K": {"sequences": {"1.B": "GLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY", "1.A": "GLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY"}, "smiles": ["Cc1c(Br)cnc2c1ncn2CC(=O)C[C@H]1NCCC[C@@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "Cc1c(Br)cnc2c1ncn2CC(=O)C[C@H]1NCCC[C@@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["F9C", "ATP", "MG", "MG", "F9C", "ATP", "MG", "MG"]}, "7nah__1__1.A__1.C": {"sequences": {"1.A": "SNADTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3ccc4cc[nH]c(=O)c4c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["1OF"]}, "8br5__1__1.A__1.E": {"sequences": {"1.A": "DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["Cc1nc2cc(-c3ccn[nH]3)c(NC(=O)c3cccc(C(F)(F)F)n3)cc2n1C"], "ccd_codes": ["R73"]}, "7uao__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1"], "ccd_codes": ["HEM", "BH4", "M5L"]}, "7k4h__1__1.F__1.V_1.W_1.X": {"sequences": {"1.F": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.A": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.B": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O"], "ccd_codes": ["MN", "MN", "VV4", "MN", "MN", "VV4", "MN", "MN", "VV4"]}, "7pwd__1__1.A__1.D": {"sequences": {"1.A": "MADLEAVLADVSYLMAMEKSKATPAARASKKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEARPLVEFYEEIKKYEKLETEEERVARSREIFDSYIMKELLACSHPFSKSATEHVQGHLGKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPRGEVNAADAFDIGSFDEEDTKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFILQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKPRAPVVELSKVPLVQRGSANGLGSHHHHHH", "1.B": "MSELDQLRQEAEQLKNQIRDARKACADATLSQITNNIDPVGRIQMRTRRTLRGHLAKIYAMHWGTDSRLLVSASQDGKLIIWDSYTTNKVHAIPLRSSWVMTCAYAPSGNYVACGGLDNICSIYNLKTREGNVRVSRELAGHTGYLSCCRFLDDNQIVTSSGDTTCALWDIETGQQTTTFTGHTGDVMSLSLAPDTRLFVSGACDASAKLWDVREGMCRQTFTGHESDINAICFFPNGNAFATGSDDATCRLFDLRADQELMTYSHDNIICGITSVSFSKSGRLLLAGYDDFNCNVWDALKADRAGVLAGHDNRVSCLGVTDDGMAVATGSWDSFLKIWN", "1.C": "HHHHHHMASNNTASIAQARKLVEQLKMEANIDRIKVSKAAADLMAYCEAHAKEDPLLTPVPASENPFREKKFFSAIL"}, "smiles": ["O=C(NCCc1ccc(Cl)cc1)c1cc2c(Cl)cncc2s1"], "ccd_codes": ["8DS"]}, "7z5n__1__1.A__1.I_1.L_1.M": {"sequences": {"1.A": "DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTHHHHHH"}, "smiles": ["O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12", "O=S(=O)([O-])[O-]", "O=S(=O)([O-])[O-]"], "ccd_codes": ["3NG", "SO4", "SO4"]}, "7ex2__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMEDPMYEQFLQRIQAVRTATVAKDISADILEARHDYFGRELCRALDIEYRNNVLLDEIILDVYPGVNLMEYNVPHVTPDNYIWTGDMLLILDYKVSVGHDSTEVTYKKYTTLILPVMQEIGINTEICIIRANPVTNQISIVGEQFKRLFPTIPVELNFARFFELRKMLLDKFADDEEFLMMIA"}, "smiles": ["[Mn+2]", "[Mn+2]", "COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1"], "ccd_codes": ["MN", "MN", "I0N"]}, "8hcd__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMGSQTLPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT", "1.C": "MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSMGSQTLPHGHMQTLIFLDLEATGLPSSRPEVTELCLLAVHRRALENTSISQGHPPPVPRPPRVVDKLSLCIAPGKACSPGASEITGLSKAELEVQGRQRFDDNLAILLRAFLQRQPQPCCLVAHNGDRYDFPLLQTELARLSTPSPLDGTFCVDSIAALKALEQASSPSGNGSRKSYSLGSIYTRLYWQAPTDSHTAEGDVLTLLSICQWKPQALLQWVDEHARPFSTVKPMYGTPATTGTT"}, "smiles": ["[Mg+2]", "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1", "[Mg+2]", "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["MG", "DCM", "MG", "DCM", "MG", "MG"]}, "8q5v__1__1.A_1.B__1.P_1.Q": {"sequences": {"1.A": "MSFDEIAPDAKKVAIYGKGGIGKSTTTQNTAAALAYFFDKKVMIHGCDPKADSTRMILHGKPQDTVMDVLREEGEEAVTLEKVRKIGFKDILCVESGGPEPGVGCAGRGVITAVDMMRELEGYPDDLDNLFFDVLGDVVCGGFAMPLRDGLAQEIYIVTSGEMMALYAANNIAKGILKYAEQSGVRLGGIICNARNVDGEKELMDEFCDKLGTKLIHYVPRDNIVQKAEFNKMTVIEFDPECNQAKEYRTLAKNIDENDELVKPTPMTMDELEELVVKYGLIDL", "1.B": "MSFDEIAPDAKKVAIYGKGGIGKSTTTQNTAAALAYFFDKKVMIHGCDPKADSTRMILHGKPQDTVMDVLREEGEEAVTLEKVRKIGFKDILCVESGGPEPGVGCAGRGVITAVDMMRELEGYPDDLDNLFFDVLGDVVCGGFAMPLRDGLAQEIYIVTSGEMMALYAANNIAKGILKYAEQSGVRLGGIICNARNVDGEKELMDEFCDKLGTKLIHYVPRDNIVQKAEFNKMTVIEFDPECNQAKEYRTLAKNIDENDELVKPTPMTMDELEELVVKYGLIDL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "5sh6__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1c(CCN2CCOc3ccccc3C2=O)nc2ccccc21"], "ccd_codes": ["J7M"]}, "7xsv__1__1.A__1.B": {"sequences": {"1.A": "GPHMKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK"}, "smiles": ["CN1CCCCN2c3ccncc3Oc3ccc(cc32)OCCOCC1"], "ccd_codes": ["I4M"]}, "7vqb__1__1.A_1.B__1.H_1.I_1.J": {"sequences": {"1.A": "MGGYFLDTPKFKRLPGHIAIIPDGNRRWALDRGLEKHEGYKHGIVPGLELYDICVKIGIGEVTFFGFTQDNTKRPQIQRKAFVDACIKSVKELSKHDAELLVVGNTNSDMFPKELLAYTKRTKFGKGKVRINFLVNYGWYWDLTYAFENSSDSKKMIENIASAEIPRIDLLIRWGGRRRLSGMLPVQTVYSDIYVVDEMWPDFKPEHLFNALEFYQDQDITLGG", "1.B": "MGGYFLDTPKFKRLPGHIAIIPDGNRRWALDRGLEKHEGYKHGIVPGLELYDICVKIGIGEVTFFGFTQDNTKRPQIQRKAFVDACIKSVKELSKHDAELLVVGNTNSDMFPKELLAYTKRTKFGKGKVRINFLVNYGWYWDLTYAFENSSDSKKMIENIASAEIPRIDLLIRWGGRRRLSGMLPVQTVYSDIYVVDEMWPDFKPEHLFNALEFYQDQDITLGG"}, "smiles": ["CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["DMA", "FPP", "MG"]}, "7m9g__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1"], "ccd_codes": ["NF7"]}, "8cji__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](N)C(=O)OC)c1"], "ccd_codes": ["FE", "UWC"]}, "7yja__1__1.A_1.B__1.E": {"sequences": {"1.A": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV", "1.B": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV"}, "smiles": ["O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["KML"]}, "8jyf__1__1.B__1.F": {"sequences": {"1.B": "GAGAGARGEKSQAYAEWKKALFQPADVILDPNTANPILLVSDDQRSLQRADERQNLPDNPERFDWHYCVLGCKSFTSGRHYWEVEVGDRKEWHIGVCQENVERKCWVKMTPENGFWTVGLTDGSKYRALSDPRTKLTVANPPQRVGVFLDYETGEVSFYNAMDGSHIYTFPHTFFSGPLWPVFRILTLEPTALTICPA", "1.A": "GAGAGARGEKSQAYAEWKKALFQPADVILDPNTANPILLVSDDQRSLQRADERQNLPDNPERFDWHYCVLGCKSFTSGRHYWEVEVGDRKEWHIGVCQENVERKCWVKMTPENGFWTVGLTDGSKYRALSDPRTKLTVANPPQRVGVFLDYETGEVSFYNAMDGSHIYTFPHTFFSGPLWPVFRILTLEPTALTICPA"}, "smiles": ["CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O"], "ccd_codes": ["DMA"]}, "7ocp__1__1.B__1.J_1.K": {"sequences": {"1.B": "MVLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH", "1.A": "MVLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH"}, "smiles": ["NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "O=S(=O)([O-])[O-]", "NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1"], "ccd_codes": ["NDP", "SO4", "NDP"]}, "7gb6__1__1.A_2.A__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1"], "ccd_codes": ["KP0"]}, "7ma0__1__1.A_1.B__1.I": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1"], "ccd_codes": ["NJM"]}, "8fe8__1__1.A_1.B__1.C": {"sequences": {"1.A": "MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG", "1.B": "GPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ"}, "smiles": ["Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)n1"], "ccd_codes": ["XRB"]}, "8fp5__1__1.A__1.C_1.D": {"sequences": {"1.A": "MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "7xbv__1__1.A__1.B": {"sequences": {"1.A": "VTADAALEPDERAAWLAYNDTAEDFPGPHLLARLDAVAREHPDRPAVHAVDGVWTYRELHRRADAVAAFLAARGVRPGSVVAIAATRALAPYAALLGVLKAGCAYVPVNPDDPADRVAFVLADAGATPLLLDTDPASLPAAPAPDVPHEPDRVCYVIYTSGSTGRPKGVVMAERAVDNLTHWVVRRHDVRPDDRLGQTAPLTFDPSVQQVFPAWATGACLVTVPDDVQRDPAAFLDWLRAERVTHLDLVTSHWVHLLNAAEARPAELPDLRWIIIGGETYYYHQTHRWHRVVSSPARLNTIYGPTEAAVNATEHLTEPDLDHGQVPIGVPLPNYRLYALDDDGRLCPPGITGEIHIAGAGLARGYRSAEATAKAFHELEVHSGRTERLYRTGDLARLVRHADRWALEFQGRVDSQVKISGYRVELEEVDAAVKAVPGVRDAAVVVRGEPAEQLVCCYVGDVPPDRLRSRLTERLPAYLVPHLLVPVEALPFTRNGKMDTAELAELVRRFARDS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["APC"]}, "8c0r__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "Cc1cc(=O)oc2cc(C(F)(F)S(N)(=O)=O)ccc12"], "ccd_codes": ["ZN2", "SXL"]}, "8ay8__1__1.A_1.B__1.D": {"sequences": {"1.A": "MNNNKAEADTSSSMADPETRPTYTTHHLAIPSGVTQDEFDELKQSVVEFHTYQLSQNQCSSLLAQRIRAPNDVVWSIVRRFDQPQTYKHFIKSCSVSDNFTMAVGSTRDVNLISGLPAATSTERLDILDDDRQVLGISIIGGEHRLRNYRSVISVHGFNRDGAICTVALESYVVDVPEGNTEEDTRLFADTVVKLNLQKLVSVAESQVI", "1.B": "RSVYELDCIPLWGTVSIQGNRSEMEDAFAVSPHFLKLPIKMLMGDHEGMSPSLTHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELCKRNTGEGRQVQWDKVFTSCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQRKFKTRT"}, "smiles": ["CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21"], "ccd_codes": ["OE3"]}, "7gix__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12"], "ccd_codes": ["DMS", "P4R"]}, "8fdb__1__1.A_1.B__1.D_1.F_1.H": {"sequences": {"1.A": "MTTNTIMEQEARTAPQKIAEQLLANDAITESLGSVLREFKPKFVMIVGRGSSDHAGVFAKYLFEIEASIPTFAAAPSVASVYGKTLKLAGGLVIVISQSGRSPDILAQARMAKNAGAFCVALVNDETAPIKDIVDVVIPLRAGEEKAVAATKSYLATLSALLQVAAKWTQNESLVEAVNSLPQALQAAVDAEPQLRAGSLTDVKNLVVLGRGFGYAVSKEIALKLKEVCAIHAEAFSSAEFLHGPVTLVEKKLSILDVCIRDESYGSHVEQIANVKQRGANLIHLHQTSADIHPRIAPLALLQRFYIDVAAVAIALGINPDKPAGLKKVTQTL", "1.B": "MTTNTIMEQEARTAPQKIAEQLLANDAITESLGSVLREFKPKFVMIVGRGSSDHAGVFAKYLFEIEASIPTFAAAPSVASVYGKTLKLAGGLVIVISQSGRSPDILAQARMAKNAGAFCVALVNDETAPIKDIVDVVIPLRAGEEKAVAATKSYLATLSALLQVAAKWTQNESLVEAVNSLPQALQAAVDAEPQLRAGSLTDVKNLVVLGRGFGYAVSKEIALKLKEVCAIHAEAFSSAEFLHGPVTLVEKKLSILDVCIRDESYGSHVEQIANVKQRGANLIHLHQTSADIHPRIAPLALLQRFYIDVAAVAIALGINPDKPAGLKKVTQTL"}, "smiles": ["N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "[Mg+2]", "N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O"], "ccd_codes": ["AGP", "MG", "AGP"]}, "7f4c__1__1.A__1.C_1.D": {"sequences": {"1.A": "MKLLLFGYGNVGKAFRKLLHEKRSPELNDVIIGGIVTRRGIMLQDKEDFTPDLEGDVFKAFEKIKPDIIVDVSSANYNNGEPSLSLYKEAIKDGVNIITTNKAPLALAFNEIFSLARSKGVKIGFQGTVMSGTPSINLYRVLPGSRVIKIRGILNGTTNFILTLMNKGVSFEEALKEAQRRGYAEEDPTLDINGFDAAAKITILANFMIGNSVTIKDVKFEGINRDLPKNEKIKLIAYADEKEVWVKPLPISQDDPLYNVDGVENALEITTDIQSILIRGPGAGPVNAAYGALSDLILLKRDCL", "1.B": "MKLLLFGYGNVGKAFRKLLHEKRSPELNDVIIGGIVTRRGIMLQDKEDFTPDLEGDVFKAFEKIKPDIIVDVSSANYNNGEPSLSLYKEAIKDGVNIITTNKAPLALAFNEIFSLARSKGVKIGFQGTVMSGTPSINLYRVLPGSRVIKIRGILNGTTNFILTLMNKGVSFEEALKEAQRRGYAEEDPTLDINGFDAAAKITILANFMIGNSVTIKDVKFEGINRDLPKNEKIKLIAYADEKEVWVKPLPISQDDPLYNVDGVENALEITTDIQSILIRGPGAGPVNAAYGALSDLILLKRDCL"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "OCCCCO"], "ccd_codes": ["NAP", "BU1"]}, "8egf__1__1.A__1.B_1.C": {"sequences": {"1.A": "STSATDTHHVELARERSKTVTSFYNQSAIDVVAEKPSVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGGQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRIHHHHHH", "2.A": "STSATDTHHVELARERSKTVTSFYNQSAIDVVAEKPSVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGGQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRIHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[K+]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[K+]"], "ccd_codes": ["ADP", "K", "ADP", "K"]}, "7mgk__1__1.A__1.E": {"sequences": {"1.A": "GGDGSYVSVPSPLGKIKSMTKEKADILLLRAGLPSHFHLQLSEIEFHEIIGSGSFGKVYKGRCRNKIVAIKRYRANTYCSKSDVDMFCREVSILCQLNHPCVIQFVGACLNDPSQFAIVTQYISGGSLFSLLHEQKRILDLQSKLIIAVDVAKGMEYLHNLTQPIIHRDLNSHNILLYEDGHAVVADFGESRFLQSLDEDNMTKQPGNLRWMAPEVFTQCTRYTIKADVFSYALCLWEILTGEIPFAHLKPAAAAADMAYHHIRPPIGYSIPKPISSLLIRGWNACPEGRPEFSEVVMKLEECLCNIELMS"}, "smiles": ["CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1"], "ccd_codes": ["ZGD"]}, "7sqn__1__1.A__1.B_1.E": {"sequences": {"1.A": "LPQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRNQKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRDKISNGNWQSHIGRSPSLFVNAATWGLLFTGKLVSTHNEASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRDLYGHGRDNSAGLDLANEHRLHHHHHH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)[C@@H]1CCO1"], "ccd_codes": ["FAD", "A8G"]}, "7klf__1__1.A__1.D_1.E_1.G": {"sequences": {"1.A": "MIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFI"}, "smiles": ["[Ca+2]", "[Ca+2]", "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1"], "ccd_codes": ["CA", "CA", "DCP"]}, "8f8k__1__1.A__1.F_1.G_1.I_1.J_1.K": {"sequences": {"1.A": "MSYYHHHHHHLESTSLYKKAGSAAALFRFKKEPFTMAGAITDQLRRYLHGRRRAAAHMGSDYDGLIADLEDFVLGGGKRLRPLFAYWGWHAVASREPDPDVLLLFSALELLHAWALVHDDLIDRSATRRGRPTAQLRYAALHRDRDWRGSPDQFGMSAAILLGDLAQVWADDIVSKVCQSALAPDAQRRVHRVWADIRNEVLGGQYLDIVAEASAAESIESAMNVATLKTACYTVSRPLQLGTAAAADRSDVAAIFEHFGADLGVAFQLRDDVLGVFGDPAVTGKPSGDDLKSGKRTVLVAEAVELADRSDPLAAKLLRTSIGTRLTDAQVRELRTVIEAVGARAAAESRIAALTQRALATLASAPINATAKAGLSELAMMAANRSA", "2.A": "MSYYHHHHHHLESTSLYKKAGSAAALFRFKKEPFTMAGAITDQLRRYLHGRRRAAAHMGSDYDGLIADLEDFVLGGGKRLRPLFAYWGWHAVASREPDPDVLLLFSALELLHAWALVHDDLIDRSATRRGRPTAQLRYAALHRDRDWRGSPDQFGMSAAILLGDLAQVWADDIVSKVCQSALAPDAQRRVHRVWADIRNEVLGGQYLDIVAEASAAESIESAMNVATLKTACYTVSRPLQLGTAAAADRSDVAAIFEHFGADLGVAFQLRDDVLGVFGDPAVTGKPSGDDLKSGKRTVLVAEAVELADRSDPLAAKLLRTSIGTRLTDAQVRELRTVIEAVGARAAAESRIAALTQRALATLASAPINATAKAGLSELAMMAANRSA"}, "smiles": ["C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "CC(=O)[O-]", "[Ca+2]", "[Ca+2]", "[Ca+2]", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "CC(=O)[O-]", "[Ca+2]", "[Ca+2]", "[Ca+2]"], "ccd_codes": ["IPE", "ACT", "CA", "CA", "CA", "IPE", "ACT", "CA", "CA", "CA"]}, "8typ__1__1.A__1.C": {"sequences": {"1.A": "AEDCGIPESIENGKVEDPESTLFGSVIRYTCEEPYYYMENGGGGEYHCAGNGSWVNEVLGPELPKCVPVCGVPREPFEEKQRIIGGSDADIKNFPWQVFFDNPWAGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSRLAKSKMLTPEHVFIHPGWKLLEVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKVEKPTADAEAYVFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKNYVDWIMKTMQENSTPREDGSGHHHHHHHH"}, "smiles": ["[H]/N=C(/N)c1ccc(N2CCN(c3ccccc3)CC2)nc1"], "ccd_codes": ["SQT"]}, "7grt__1__1.A__1.C_1.E_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(NCc1ccc2c(c1)CCO2)c1ccccc1", "CS(C)=O", "CS(C)=O"], "ccd_codes": ["Y0L", "DMS", "DMS"]}, "7pfm__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(C)(C)C)cc1"], "ccd_codes": ["7IL"]}, "8fb1__1__1.A__1.D": {"sequences": {"1.A": "SMPTPEAPYASLTEIEHLVQSVSKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELSQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLS"}, "smiles": ["O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1"], "ccd_codes": ["4Y5"]}, "7rwe__1__1.A__1.B": {"sequences": {"1.A": "MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL"}, "smiles": ["O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1"], "ccd_codes": ["7TH"]}, "8qq4__1__1.A__1.B_1.I": {"sequences": {"1.A": "GPGPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD"}, "smiles": ["[Zn+2]", "N[C@@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1"], "ccd_codes": ["ZN2", "WEE"]}, "8gfs__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[NH2+]C[C@H](C(=O)O)[C@H](O)[C@@H]1O"], "ccd_codes": ["3XR"]}, "7ene__1__1.A_1.B__1.E": {"sequences": {"1.A": "SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ", "1.B": "SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ"}, "smiles": ["CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cncc2ccccc12"], "ccd_codes": ["J7R"]}, "8pom__1__1.A__1.C": {"sequences": {"1.A": "MAWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQHCPSPGAPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGPSGEEAGAGGSISSGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVRDVEHHHHHH"}, "smiles": ["O=C(O)c1cccnc1Nc1cccc(OCCc2ccccc2)c1"], "ccd_codes": ["ZUP"]}, "5s9z__1__1.A_1.B__1.R": {"sequences": {"1.A": "GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL", "1.B": "GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL"}, "smiles": ["CC(=O)N1CCN(CCCc2ccccc2)CC1"], "ccd_codes": ["O3J"]}, "7xbo__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAXILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTGLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C"], "ccd_codes": ["HEM", "E4H"]}, "8ewz__1__1.A__1.B_1.C_1.H": {"sequences": {"1.A": "MEPKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNKLHHHHHH"}, "smiles": ["O=C(NC1CCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1", "CS(C)=O", "[Zn+2]"], "ccd_codes": ["X0I", "DMS", "ZN2"]}, "7giz__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21", "CS(C)=O"], "ccd_codes": ["DMS", "PUU", "DMS"]}, "8szs__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSRKEEQEVQATLESEEVDLNAGLHGNWTLENAKARLNQYFQKEKIQGEYKYTQVGPDHNRSFIAEMTIYIKQLGRRIFAREHGSNKKLAAQSCALSLVRQLYHLGVIEAYSGLTKKKEGETVEPYKVNLSQDLEHQLQNVIQELNLEIVPPPEDPFLPVVLNLGKLAHFEPSQRQNQIGVVPWSPPQSNWNPWTSSNIDEGPLAYATPEQISMDLKNELMYQLEQDHDLQAILQERELLPVKKFESEILEAISQNSVIIIRGATGCGKTTQVPQFILDDFIQNDRAAECNIVVTQPRRISAVSVAERVAYERGEEPGKSCGYSVRFESVLPRPHASIMFCTVGVLLRKLEAGIRGISHVIVDEIHERDINTDFLLVVLRDVVQAYPEVRIVLMSATIDTSMFCEYFFNCPIIEVYGRTYPVQEYFLEDCIQMTHFVPPPKDKKKKEKDDDGFEDDDANCNLICGDEYGPETRMSMAQLNEKETPFELIEALLKYIETLNVPGAVLVFLPGWNLIYTMQKHLEMNPHFGSHRYQILPLHSQIPREEQRKVFDPVPSGVTKVILSTNIAETSITINDVVYVIDSCKQKVKLFTAHNNMTNYATVWASKTNLEQRKGRAGRVRPGFCFHLCSRARFERLETHMTPEMFRTPLHEIALSIKLLRLGGIGQFLAKAIEPPPLDAVIEAEHTLRELDALDANDELTPLGRILAKLPIEPRFGKMMIMGCIFYVGDAVCTISAATCFPEPFISEGKRLGYVHRNFAGNRFSDHVALLSVFQAWDDARMGGEEAEIRFCEHKRLNMATLRMTWEAKVQLKEILINSGFPEDCLLTQVFTNTGPDNNLDVVISLLAFGVYPNVCYHKEKRKILTTEGRNALIHKSSVNCPFSSQDMKYPSPFFVFGEKIRTRAISAKGMTLVTPLQLLLFASKKVQSDGQIVLVDDWIRLQISHEAAACITALRAAMEALVVEVTKQPNIISQLDPVNEHMLNMIRQISRPSAAGINLMIDYKDDDDK"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GDP", "MG"]}, "7dg4__1__1.A__1.B": {"sequences": {"1.A": "HDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRR"}, "smiles": ["COc1ccc2nc3ccc(OC)cc3c(SCC3CCNCC3)c2c1"], "ccd_codes": ["H5R"]}, "7zgb__1__1.A__1.B": {"sequences": {"1.A": "QQEKEFLESYPQNCPPDALPGTPGNLDSAQEKALAELRKLLEDAGFIERLDDSTLLRFLRARKFDVQLAKEMFENCEKWRKDYGTDTILQDFHYDEKPLIAKFYPQYYHKTDKDGRPVYFEELGAVNLHEMNKVTSEERMLKNLVWEYESVVQYRLPACSRAAGHLVETSCTIMDLKGISISSAYSVMSYVREASYISQNYYPERMGKFYIINAPFGFSTAFRLFKPFLDPVTVSKIFILGSSYQKELLKQIPAENLPVKFGGKSEVDESKGGLYLSDIGPWRDPKYIGPEGEAPE"}, "smiles": ["O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(F)cc1"], "ccd_codes": ["IUJ"]}, "5see__1__1.A__1.E": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=C(Nc1ccnn1-c1ccccn1)c1nc(C2CC2)ccc1Nc1cncnc1"], "ccd_codes": ["IEN"]}, "7s7x__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHGAQPARSANDTVVVGSIIFTEGIIVANMVAEMIEAHTDLKVVRKLNLGGYNVNFEAIKRGGANNGIDIYVEYTGHGLVDILGFPATTDPEGAYETVKKEYKRKWNIVWLKPLGFNNTYTLTVKDELAKQYNLKTFSDLAKISDKLILGATMWFLEGPDGYPGLQKLYNFKFKHTKSMDMGIRYTAIDNNEVQVIDAWATDGLLVSHKLKILEDDKAFFPPYYAAPIIRQDVLDKHPELKDVLNKLANQISLEEMQKLNYKVDGEGQDPAKVAKEFLKEKGLILQVD"}, "smiles": ["c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1"], "ccd_codes": ["QMR"]}, "8hum__1__1.A__1.C": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.B": "LTERHKILHRLLQEG"}, "smiles": ["O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1"], "ccd_codes": ["BJB"]}, "8ki0__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSMSISISYSATYGGNTVAQYLTDWSAYFGDVNHRPGEVVDGTNTGGFNPGPFDGTQYAIKSTASDAAFVADGNLHYTLFSNPSHTLWGSVDTISLGDTLAGGSGSNYNLVSQEVSFTNLGLNSLKEEGRAGEVHKVVYGLMSGDSSALAGEIDALLKAIDPSLSVNSTFDDLAAAGVAHVNPAA"}, "smiles": ["C1=CC2=N3->[Fe]45<-N6=C(C=CC6=C(c6ccccc6)c6ccc(n64)C(c4ccccc4)=C13)C(c1ccccc1)=c1ccc(n15)=C2c1ccccc1", "O=S(=O)(O)CCNC1CCCCC1"], "ccd_codes": ["MQP", "NHE"]}, "8qe3__1__1.A_2.A__1.B": {"sequences": {"1.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY", "2.A": "QSMNGQLNGFHEAFIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY"}, "smiles": ["Cc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3n[nH]c(C4CC4)c32)cn1"], "ccd_codes": ["U96"]}, "7xnt__1__1.C__1.I_1.J": {"sequences": {"1.C": "ADLYENPMGLMGFEFIEFASPTPGTLEPIFEIMGFTKVATHRSKNVHLYRQGEINLILNNEPNSIASYFAAEHGPSVCGMAFRVKDSQKAYNRALELGAQPIHIDTGPMELNLPAIKGIGGAPLYLIDRFGEGSSIYDIDFVYLEGVERNPVGAGLKVIDHLTHNVYRGRMVYWANFYEKLFNFREARYFDIKGEYTGLTSKAMSAPDGMIRIPLNEESSKGAGQIEEFLMQFNGEGIQHVAFLTDDLVKTWDALKKIGMRFMTAPPDTYYEMLEGRLPDHGEPVDQLQARGILLDGSSVEGDKRLLLQIFSETLMGPVFFEFIQRKGDDGFGEGNFKALFESIERDQVRRGVLATD", "1.A": "ADLYENPMGLMGFEFIEFASPTPGTLEPIFEIMGFTKVATHRSKNVHLYRQGEINLILNNEPNSIASYFAAEHGPSVCGMAFRVKDSQKAYNRALELGAQPIHIDTGPMELNLPAIKGIGGAPLYLIDRFGEGSSIYDIDFVYLEGVERNPVGAGLKVIDHLTHNVYRGRMVYWANFYEKLFNFREARYFDIKGEYTGLTSKAMSAPDGMIRIPLNEESSKGAGQIEEFLMQFNGEGIQHVAFLTDDLVKTWDALKKIGMRFMTAPPDTYYEMLEGRLPDHGEPVDQLQARGILLDGSSVEGDKRLLLQIFSETLMGPVFFEFIQRKGDDGFGEGNFKALFESIERDQVRRGVLATD", "1.B": "ADLYENPMGLMGFEFIEFASPTPGTLEPIFEIMGFTKVATHRSKNVHLYRQGEINLILNNEPNSIASYFAAEHGPSVCGMAFRVKDSQKAYNRALELGAQPIHIDTGPMELNLPAIKGIGGAPLYLIDRFGEGSSIYDIDFVYLEGVERNPVGAGLKVIDHLTHNVYRGRMVYWANFYEKLFNFREARYFDIKGEYTGLTSKAMSAPDGMIRIPLNEESSKGAGQIEEFLMQFNGEGIQHVAFLTDDLVKTWDALKKIGMRFMTAPPDTYYEMLEGRLPDHGEPVDQLQARGILLDGSSVEGDKRLLLQIFSETLMGPVFFEFIQRKGDDGFGEGNFKALFESIERDQVRRGVLATD", "1.D": "ADLYENPMGLMGFEFIEFASPTPGTLEPIFEIMGFTKVATHRSKNVHLYRQGEINLILNNEPNSIASYFAAEHGPSVCGMAFRVKDSQKAYNRALELGAQPIHIDTGPMELNLPAIKGIGGAPLYLIDRFGEGSSIYDIDFVYLEGVERNPVGAGLKVIDHLTHNVYRGRMVYWANFYEKLFNFREARYFDIKGEYTGLTSKAMSAPDGMIRIPLNEESSKGAGQIEEFLMQFNGEGIQHVAFLTDDLVKTWDALKKIGMRFMTAPPDTYYEMLEGRLPDHGEPVDQLQARGILLDGSSVEGDKRLLLQIFSETLMGPVFFEFIQRKGDDGFGEGNFKALFESIERDQVRRGVLATD"}, "smiles": ["[Co+2]", "Cc1cccc(C)c1-n1c(=O)c2cc(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O", "[Co+2]", "Cc1cccc(C)c1-n1c(=O)c2cc(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O", "[Co+2]", "Cc1cccc(C)c1-n1c(=O)c2cc(C(=O)C3=C(O)CCCC3=O)ccc2n(C)c1=O"], "ccd_codes": ["CO", "94L", "CO", "94L", "CO", "94L"]}, "7b3h__1__1.A__1.H": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12"], "ccd_codes": ["SSW"]}, "7gdg__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cccnc1)Nc1cccc(Cl)c1"], "ccd_codes": ["M6I"]}, "7oll__1__1.A_2.A__2.B_2.C_2.D": {"sequences": {"1.A": "STSKDHVKSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPLHDDEAEPLCRETI", "2.A": "STSKDHVKSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPLHDDEAEPLCRETI"}, "smiles": ["[Ni+2]", "CN1C(=O)c2ccccc2NC(=O)/C1=C/c1ccccc1", "[NH3+]C(CO)(CO)CO"], "ccd_codes": ["NI", "CO0", "TRS"]}, "7wcv__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "HHHHHHSSGLVPRGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGSNIKHTEAEIAAACETFLKLNDYLQIETIQALEELAAKEKANEDAVPLCMSADFPRVGMGSSYNGQDEVDIKSRAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCEGPEEESEDDSHLEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEAKP"}, "smiles": ["O=C(O)CCC(=O)C(=O)O", "[Mn+2]", "O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccncc2)cc1Cl"], "ccd_codes": ["AKG", "MN", "943"]}, "7gbg__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC[C@H](C(=O)Nc1cnncc1C)c1cccc(Cl)c1"], "ccd_codes": ["KVF"]}, "8bo3__1__1.A__1.B": {"sequences": {"1.A": "IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV"}, "smiles": ["CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O"], "ccd_codes": ["QV3"]}, "7qy9__1__1.A__1.C": {"sequences": {"1.A": "DSVYVQNPQIPILVDRTDNVLFRIRIPDATKGDVLNRLTIRFGNEDKLSEVKAVRLFYAGTEAATKGRSRFAPVTYVSSHNIRNTRSANPSYSIRQDEVTTVANTLTLKTRQPMVKGINYFWVSVEMDRNTSLLSKLTSTVTEVVINDKPAVIAGEQAAVRRMGIGVRHAGDDGSASFRIPGLVTTNKGTLLGVYDVRYNNSVDLQEHIDVGLSRSTDKGQTWEPMRIAMSFGETDGLPSGQNGVGDPSILVDERTNTVWVVAAWTHGMGNARAWTNSMPGMTPDETAQLMMVKSTDDGRTWSESTNITSQVKDPSWCFLLQGPGRGITMRDGTLVFPIQFIDSLRVPHAGIMYSKDRGETWHIHQPARTNTTEAQVAEVEPGVLMLNMRDNRGGSRAVSITRDLGKSWTEHSSNRSALPESICMASLISVKAKDNIIGKDLLLFSNPNTTEGRHHITIKASLDGGVTWLPAHQVLLDEEDGWGYSCLSMIDRETVGIFYESSVAHMTFQAVKIKDLIR", "1.B": "DSVYVQNPQIPILVDRTDNVLFRIRIPDATKGDVLNRLTIRFGNEDKLSEVKAVRLFYAGTEAATKGRSRFAPVTYVSSHNIRNTRSANPSYSIRQDEVTTVANTLTLKTRQPMVKGINYFWVSVEMDRNTSLLSKLTSTVTEVVINDKPAVIAGEQAAVRRMGIGVRHAGDDGSASFRIPGLVTTNKGTLLGVYDVRYNNSVDLQEHIDVGLSRSTDKGQTWEPMRIAMSFGETDGLPSGQNGVGDPSILVDERTNTVWVVAAWTHGMGNARAWTNSMPGMTPDETAQLMMVKSTDDGRTWSESTNITSQVKDPSWCFLLQGPGRGITMRDGTLVFPIQFIDSLRVPHAGIMYSKDRGETWHIHQPARTNTTEAQVAEVEPGVLMLNMRDNRGGSRAVSITRDLGKSWTEHSSNRSALPESICMASLISVKAKDNIIGKDLLLFSNPNTTEGRHHITIKASLDGGVTWLPAHQVLLDEEDGWGYSCLSMIDRETVGIFYESSVAHMTFQAVKIKDLIR"}, "smiles": ["CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O"], "ccd_codes": ["G39"]}, "7vzy__1__1.A_1.B__1.C_1.D_1.E_1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH", "1.B": "MGSSHHHHHHSSGLVPRGSHMLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH"}, "smiles": ["COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC(=O)[C@H](OC)/C=C/C=C(\\C)C2", "[Fe+3]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "OCCO"], "ccd_codes": ["83Z", "FE", "AMP", "EDO"]}, "8tnb__1__1.A_1.C__1.F": {"sequences": {"1.A": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.C": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.B": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK"}, "smiles": ["CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1", "CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1", "CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1"], "ccd_codes": ["IQM", "IQM", "IQM"]}, "7fvs__1__1.A_1.B__1.J": {"sequences": {"1.A": "MDVASLPGKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDFAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRFTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG", "1.B": "MDVASLPGKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDFAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRFTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG"}, "smiles": ["O=c1cc(NCC2CN(C[C@@H]3Cc4ccnc(Cl)c4C3)C2)c2cc(F)ccc2o1"], "ccd_codes": ["61I"]}, "7osx__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["O=c1[nH]c2sccc2c2cc(O)ccc12"], "ccd_codes": ["0UI"]}, "7vpu__1__1.A__1.E": {"sequences": {"1.A": "MSYYHHHHHHDYDIPTLVPRGSAMGSSNQGTLNLIDLKLFHHYCTEVWPTITSAGISGERIWSDEIPQLAFDYPFLMHALLAFSATHLARKEPGLEQYVASHRLDALRLLRKAVLEISEDNTDALVASALILIMDSLANASSVDSPSAWIFHVKGAATILTAVWPLTEKSRFHNLISVDLSDLGDIINQDSGTVSELVCFDESIADLYPVEIDSPYLITLAYLDKLHREKNQSDFILRVFAFPALLDKTFLALLMTGDLGAMRIMRCYYQLLRGFATEVKDKVWFLEGITQVLPQDVDDYSGGGMHMMLDFLGGGLPSMTTTNLQPGLSDFM", "1.B": "MSYYHHHHHHDYDIPTLVPRGSAMGSSNQGTLNLIDLKLFHHYCTEVWPTITSAGISGERIWSDEIPQLAFDYPFLMHALLAFSATHLARKEPGLEQYVASHRLDALRLLRKAVLEISEDNTDALVASALILIMDSLANASSVDSPSAWIFHVKGAATILTAVWPLTEKSRFHNLISVDLSDLGDIINQDSGTVSELVCFDESIADLYPVEIDSPYLITLAYLDKLHREKNQSDFILRVFAFPALLDKTFLALLMTGDLGAMRIMRCYYQLLRGFATEVKDKVWFLEGITQVLPQDVDDYSGGGMHMMLDFLGGGLPSMTTTNLQPGLSDFM"}, "smiles": ["CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["ERG"]}, "8doc__1__2.A__2.B_2.D_2.E": {"sequences": {"2.A": "XSSQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFEVGSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVITEFGTCAFPDPCKNIFSRFFSYFRGVEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVDLCNYVSVNGATAHPHIENDGTVYNIGNCFGKNFSIAYNIVKIPPLQADKEDPISKSEIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKFLSSWSLWGANYMDCFESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVDLCCWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKADTGKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYGGKPYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPDALEEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFHGLFKKS", "1.A": "XSSQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLFEVGSEPFYHLFDGQALLHKFDFKEGHVTYHRRFIRTDAYVRAMTEKRIVITEFGTCAFPDPCKNIFSRFFSYFRGVEVTDNALVNIYPVGEDYYACTETNFITKVNPETLETIKQVDLCNYVSVNGATAHPHIENDGTVYNIGNCFGKNFSIAYNIVKIPPLQADKEDPISKSEIVVQFPCSDRFKPSYVHSFGLTPNYIVFVETPVKINLFKFLSSWSLWGANYMDCFESNETMGVWLHIADKKRKKYINNKYRTSPFNLFHHINTYEDHEFLIVDLCCWKGFEFVYNYLYLANLRENWEEVKKNARKAPQPEVRRYVLPLNIDKADTGKNLVTLPNTTATAILCSDETIWLEPEVLFSGPRQAFEFPQINYQKYGGKPYTYAYGLGLNHFVPDRLCKLNVKTKETWVWQEPDSYPSEPIFVSHPDALEEDDGVVLSVVVSPGAGQKPAYLLILNAKDLSEVARAEVEINIPVTFHGLFKKS"}, "smiles": ["[Fe+2]", "CCCCCCCCCCCCCCCC(=O)O", "CNCC[C@@H](O)c1cccc(OCC2CCCCC2)c1", "[Fe+2]", "CCCCCCCCCCCCCCCC(=O)O", "CNCC[C@@H](O)c1cccc(OCC2CCCCC2)c1"], "ccd_codes": ["FE2", "FAT", "SYL", "FE2", "FAT", "SYL"]}, "8ivs__1__1.A_1.B__1.C": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1"], "ccd_codes": ["RXF"]}, "6zx1__1__1.A_2.A__1.B": {"sequences": {"1.A": "GAMELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV", "2.A": "GAMELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV"}, "smiles": ["O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["UP6"]}, "8wnj__1__1.A__1.F": {"sequences": {"1.A": "MEEYKDTLNLNTTTFSMKGNLSVNEPKTYAKWQEQQAFKRMQARKDNHGDFTLHDGPPYANGHLHLGHALNKILKDIVVKREYFKGKKIYYTPGWDCHGLPIEQQILERLEKEKTSLENPTLFREKCRDHAKKFLEIQKNEFLQLGVLGDFEDPYKTMDFKFEASIYRALVEVAKKGLLKERHKPIYWSYACESALAEAEVEYKMKKSPSIFVAFGLKKESLEKLKVKKASLVIWTTTPWTLYANVAIALKKDAVYALTQKGYLVAKALHEKLAALGVVDNEITHEFNSNDLEYLVATNPLNQRDSLVALGEHVGLEDGTGAVHTAPGHGEEDYYLGLRYNLEVLMSVDEKGCYDEGIIHNQLLDESYLGEHVFKAQKRIIEQLGDSLLLEQEIEHSYPHCWRTHKPVIYRATTQWFILMDEPFIQNDGSQKTLREVALDAIEKVEFVPSSGKNRLKTMIENRPDWCLSRQRKWGVPLAFFIDKRTNKPCFESEVLEHVANLFEKKGCDVWWEYSVKDLLPPSYQEDAKHYEKIMHILDVWFDSGSTFKAVLEDYHGEKGQSPSDVILEGSDQHRGWFQSSLLIGCVLNNQAPFKKVITHGFIVDEKGEKMSKSKGNVVSLDKLLKTHGSDVVRLWVAFNDYQNDLRVSQTFFTQTEQHYKKFRNTLKFLLANFSDMDLKNLERPHNFSPLDHFMLETLETISAGVNSAFEEHDFVKGLNILMAFVTNELSGIYLDACKDSLYCDSKNNEKRQAIQMVLLATASKLCYFLAPILTHTIEEVLEHSQALRIFLQAKDVFDLKDISVSEKLHLKEFKKPENFEAVLALRSAFNEELDRLKKEGVIKNSLECAIEVKEKALDENLVEELLMVSFVGIAKEKLSETPAFTLFKAPFYKCPRCWRFKSELENTPCKRCEQVLKER"}, "smiles": ["CC[C@H](C)[C@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["GV6"]}, "7ezq__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTL", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTL"}, "smiles": ["Cc1ccccc1-n1c(=O)c2c(C)c(C(=O)c3c(C)nn(C)c3O)ccc2n(C)c1=O", "[Co+2]", "Cc1ccccc1-n1c(=O)c2c(C)c(C(=O)c3c(C)nn(C)c3O)ccc2n(C)c1=O", "[Co+2]"], "ccd_codes": ["0O0", "CO", "0O0", "CO"]}, "8fwz__1__1.B__1.E": {"sequences": {"1.B": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL", "1.A": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL"}, "smiles": ["O=c1[nH]cnc2c(CNC[C@@H](O)CP(=O)(O)O)c[nH]c12", "O=P([O-])([O-])[O-]", "O=c1[nH]cnc2c(CNC[C@@H](O)CP(=O)(O)O)c[nH]c12"], "ccd_codes": ["YCE", "PO4", "YCE"]}, "7xvu__1__4.A__4.C": {"sequences": {"4.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "1.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "2.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV", "3.A": "GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV"}, "smiles": ["CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["G39", "HSR", "G39", "HSR", "G39", "HSR", "G39", "HSR"]}, "7spy__1__1.A_2.A__2.B_2.C": {"sequences": {"1.A": "ATYMLPSLHDILDQHTYKWIFFGGKGGVGKTTTSSSFSVLMAETRPNEKFLLLSTNPAHNISDAFDQKFGKAPTQVSGIPNLYAMEVDASNEMKSAVEAVQKETGSAADNDAESKSEGDMFGGLNDLITCASSFIKDGTFPGMDEMWSFINLIKLIDTNEYSTVIFDTAPTGHTLRFLELPETVNKVLEIFTRLKDNMGGMLSMVMQTMGLSQNDIFGLIDKTYPKIDVVKRISAEFRDPSLCTFVGVCIPEFLSLYETERLVQRLAVLDMDCHAIVINFVLDANAATPCSMCRSRARMQNKYIDQINELYDDFNIVLSPLRHDEVRGIANLRDYAETLIKPYRFCWSANPDPSSAK", "2.A": "ATYMLPSLHDILDQHTYKWIFFGGKGGVGKTTTSSSFSVLMAETRPNEKFLLLSTNPAHNISDAFDQKFGKAPTQVSGIPNLYAMEVDASNEMKSAVEAVQKETGSAADNDAESKSEGDMFGGLNDLITCASSFIKDGTFPGMDEMWSFINLIKLIDTNEYSTVIFDTAPTGHTLRFLELPETVNKVLEIFTRLKDNMGGMLSMVMQTMGLSQNDIFGLIDKTYPKIDVVKRISAEFRDPSLCTFVGVCIPEFLSLYETERLVQRLAVLDMDCHAIVINFVLDANAATPCSMCRSRARMQNKYIDQINELYDDFNIVLSPLRHDEVRGIANLRDYAETLIKPYRFCWSANPDPSSAK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "7ggo__1__1.A_2.A__2.E_2.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1C[C@H](NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)CCN1", "CS(C)=O"], "ccd_codes": ["P3L", "DMS"]}, "7ftm__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["O=C(O)Cc1csc(Nc2ccc(F)cc2)n1"], "ccd_codes": ["YO6"]}, "7e1n__1__1.A_1.B__1.D": {"sequences": {"1.A": "MGHHHHHHHMDNAIGKPSLPRASRLDGQATRLQILEKAGELFAEQGLANTTSKQICERSQANSAAVNYHFVNKEGLYRAVLLEAHARLVQLETLVSLNERPGSPQDKLRALITVLVERLHNHPDGWALKVLTREVLSPSPEFEVVLKEQSFPKAHILRGLLGQIMNLPADHPTTLRSAISVFAPCLFLLIAHQPLKQHVLQGLSLEPQGLIDHMMSYALGGLQAVAATAHDAAS", "1.B": "MGHHHHHHHMDNAIGKPSLPRASRLDGQATRLQILEKAGELFAEQGLANTTSKQICERSQANSAAVNYHFVNKEGLYRAVLLEAHARLVQLETLVSLNERPGSPQDKLRALITVLVERLHNHPDGWALKVLTREVLSPSPEFEVVLKEQSFPKAHILRGLLGQIMNLPADHPTTLRSAISVFAPCLFLLIAHQPLKQHVLQGLSLEPQGLIDHMMSYALGGLQAVAATAHDAAS"}, "smiles": ["C[C@@H](O)c1c(O)cc(O)c([C@@H](C)O)c1O"], "ccd_codes": ["ZHG"]}, "5sfo__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CN1CC(c2ccccc2)N=C1CCNC(=O)C1=C(C(=O)N2CCC2)CNN1C"], "ccd_codes": ["ILZ"]}, "7vyp__1__1.A_1.B__1.C_1.K_1.P_1.Q": {"sequences": {"1.A": "MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH", "1.B": "MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH"}, "smiles": ["[Fe+3]", "OCCO", "COc1cc2cc(c1Cl)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](OC(N)=O)CC(=O)[C@H](OC)/C=C/C=C(\\C)C2", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["FE", "EDO", "82Z", "AMP"]}, "7r9t__1__1.A__1.C": {"sequences": {"1.A": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS", "1.B": "GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS"}, "smiles": ["CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CC[C@@H](O)C2)CN3)c1F", "CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CC[C@@H](O)C2)CN3)c1F"], "ccd_codes": ["2TR", "2TR"]}, "8bsl__1__1.C_1.D__1.F": {"sequences": {"1.C": "GSLVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLGEKS", "1.D": "GSLVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLGEKS", "1.A": "GSLVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLGEKS", "1.B": "GSLVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRHSFGPLDYESLQQELALKETVWKKVSPESNEDISTTVVYRMESLGEKS"}, "smiles": ["Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1", "Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1"], "ccd_codes": ["R90", "R90"]}, "7vl3__1__1.A__1.C": {"sequences": {"1.A": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK", "1.B": "SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK"}, "smiles": ["OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["7OL", "7OL"]}, "7xbt__1__1.A__1.B_1.C": {"sequences": {"1.A": "VTADAALEPDERAAWLAYNDTAEDFPGPHLLARLDAVAREHPDRPAVHAVDGVWTYRELHRRADAVAAFLAARGVRPGSVVAIAATRALAPYAALLGVLKAGCAYVPVNPDDPADRVAFVLADAGATPLLLDTDPASLPAAPAPDVPHEPDRVCYVIYTSGSTGRPKGVVMAERAVDNLTHWVVRRHDVRPDDRLGQTAPLTFDPSVQQVFPAWATGACLVTVPDDVQRDPAAFLDWLRAERVTHLDLVTSHWVHLLNAAEARPAELPDLRWIIIGGETYYYHQTHRWHRVVSSPARLNTIYGPTEAAVNATEHLTEPDLDHGQVPIGVPLPNYRLYALDDDGRLCPPGITGEIHIAGAGLARGYRSAEATAKAFHELEVHSGRTERLYRTGDLARLVRHADRWALEFQGRVDSQVKISGYRVELEEVDAAVKAVPGVRDAAVVVRGEPAEQLVCCYVGDVPPDRLRSRLTERLPAYLVPHLLVPVEALPFTRNGKMDTAELAELVRRFARDS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AMP", "MG"]}, "7wuy__1__1.A_1.B__1.D_1.EA": {"sequences": {"1.A": "MASDASVADSLDTLAAKLIEKAKDLRAGNSTTPQQHEALVGTLKQVQDAVYLPRDDLAAMQMGFVTAAAIRLLLHWKVFEKIPDTGSIRYEELATQVGGDVVIITRICWLLVATGFLVQEGSDRVAHTARTRPFAGVNPLRAWWLMGYDEYVPVLLAMPRYYDTYGIKEPTGRLHTIKAFTEGSPELTVGEIMSRHPERTANMLISMSAMASQYPHTGFYDFSWVAPKAAESATRPLIVDIGGAKGWTLQAICKETPEIPISRCVLQDLSGVIQMVQTVGDEDIRSAQLMAIDFHKEQPVQGALVYMIRRILRDFGDDECVSILQHVVAAMAPDSKLLIADTVTGNPPSWFPAMLDFFLSTIGGKERTEEEFRKITARAGLRITGIHYSDKAEFAMIVCEKAEHHHHHH", "1.B": "MASDASVADSLDTLAAKLIEKAKDLRAGNSTTPQQHEALVGTLKQVQDAVYLPRDDLAAMQMGFVTAAAIRLLLHWKVFEKIPDTGSIRYEELATQVGGDVVIITRICWLLVATGFLVQEGSDRVAHTARTRPFAGVNPLRAWWLMGYDEYVPVLLAMPRYYDTYGIKEPTGRLHTIKAFTEGSPELTVGEIMSRHPERTANMLISMSAMASQYPHTGFYDFSWVAPKAAESATRPLIVDIGGAKGWTLQAICKETPEIPISRCVLQDLSGVIQMVQTVGDEDIRSAQLMAIDFHKEQPVQGALVYMIRRILRDFGDDECVSILQHVVAAMAPDSKLLIADTVTGNPPSWFPAMLDFFLSTIGGKERTEEEFRKITARAGLRITGIHYSDKAEFAMIVCEKAEHHHHHH"}, "smiles": ["C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O"], "ccd_codes": ["SAM", "76N"]}, "7tem__1__1.A__1.C_1.G": {"sequences": {"1.A": "SNAMKLLNTLVCIIGLTSFSSSAKLVNAEHLDALYQKVTVANKTELGLIHIYSEFPDYRWVKDPIEGVSAIDDVARAAIFYQRQYQATGSAADLEKVKSLVEFILYQRADNGYFYNFIYPDHSINKEYKTSVAEPNWWTWRALWALTQVYPTLVKTDNALAQRTRETIFATIDVIYKDFNFKQTRGEKEGVAVPEWLPHTAGDQASVLLMALSDAQALEAKPEIEKMMRSLAAGIMLMQVKDTSSPVNGAFLSWQNLWHGYGNSQAYALLVAGNRLGDRDMIKAAFNELDHFHPWLISNGLLNEFTVRQQGEKVTLIEQKKFSQIAYIIRPMVFANIKAWEISRDAVYLERAVDLSLWFFKNNPAQAQMYYPVTGIAFDGIDSATTVNKNSGAESTIEALLTLQLIESIPDAKRMLESALEKRNIKQ"}, "smiles": ["OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", "OCCO"], "ccd_codes": ["AGC-FRU", "EDO"]}, "8px9__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MERKQKNSLFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLLSGSLSNFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSLKYLRELYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQLISTIVVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITLNSYSLLSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKVLLLNSLLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENIGALLSEIRQSMSSLAGFIQRHAENKATSPSIPFLNMERKLNLSIRELSFSYSDDKKILNSVSLDLFTGKMYSLTGPSGSGKSTLVKIISGYYKNYFGDIYLNDISLRNISDEDLNDAIYYLTQDDYIFMDTLRFNLRLANYDASENEIFKVLKLANLSVVNNEPVSLDTHLINRGNNYSGGQKQRISLARLFLRKPAIIIIDEATSALDYINESEILSSIRTHFPDALIINISHRINLLECSDCVYVLNEGNIVASGHFRDLMVSNEYISGLASVTE", "1.B": "MERKQKNSLFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLLSGSLSNFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSLKYLRELYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQLISTIVVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITLNSYSLLSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKVLLLNSLLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENIGALLSEIRQSMSSLAGFIQRHAENKATSPSIPFLNMERKLNLSIRELSFSYSDDKKILNSVSLDLFTGKMYSLTGPSGSGKSTLVKIISGYYKNYFGDIYLNDISLRNISDEDLNDAIYYLTQDDYIFMDTLRFNLRLANYDASENEIFKVLKLANLSVVNNEPVSLDTHLINRGNNYSGGQKQRISLARLFLRKPAIIIIDEATSALDYINESEILSSIRTHFPDALIINISHRINLLECSDCVYVLNEGNIVASGHFRDLMVSNEYISGLASVTE"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "ANP"]}, "7yh9__1__1.A__1.G_1.H_1.I": {"sequences": {"1.A": "SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESK"}, "smiles": ["[Zn+2]", "[Zn+2]", "O=C(O)c1cccc(-n2cc(Cc3ccccc3)nn2)c1C(=O)O"], "ccd_codes": ["ZN2", "ZN2", "IT0"]}, "7p1u__1__1.A__1.C_1.D": {"sequences": {"1.A": "RVDDPAGKAAQYHKEYALFRSANMPSPDKLATGVGFHSFRIPAVVRTNTGRILAFAEGRRHNNRDYGDINLVYKRTKSPTNNGENPTDWESLREVVGTGPHTWGNPTPVVDGNTIYLFLSMNDGAYSQNGGNTLPDGTKTKKIDSTWVGRRHLYLTTSTDDGDTWTKPVDMTKTLTPDGQAWDAVGPGNGIKLSTGELVIPAQGRNIIGRGPSGNRTWSMQILKGAGSEGTICQTPDGKLMRNDRPGPMGHRSVARGTLAGLGPFATDNGLPDPACQGSILSYNSDEPARTIFMNSASTDRRTAMRVRISYDKDAAKFNFGRELKDAPLGNVGNEGGYSSMTKTSDYKIGALVESDWYEDKGGEKSHRCIIWRRFNLSWIINGPNN"}, "smiles": ["O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1", "OCC(O)CO"], "ccd_codes": ["KDM", "CRY"]}, "8jjs__1__1.A__1.C_1.D": {"sequences": {"1.A": "GSSGGSTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDG", "1.B": "AIGGFGFLFLD"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GDP", "MG"]}, "8fm3__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCCC"], "ccd_codes": ["Y26"]}, "7sza__1__1.A__1.E": {"sequences": {"1.A": "GPMAAARATTPADGEEPAPEAEALAAARERSSRFLSGLELVKQGAEARVFRGRFQGRAAVIKHRFPKGYRHPALEARLGRRRTVQEARALLRCRRAGISAPVVFFVDYASNCLYMEEIEGSVTVRDYIQSTMETEKTPQGLSNLAKTIGQVLARMHDEDLIHGDLTTSNMLLKPPLEQLNIVLIDFGLSFISALPEDKGVDLYVLEKAFLSTHPNTETVFEAFLKSYSTSSKKARPVLKKLDEVRLRGRKRSMVG", "1.B": "GPHMQLTHQLDLFPECRVTLLLFKDVKNAGDLRRKAMEGTIDGSLINPTVIVDPFQILVAANKAVHLYKLGKMKTRTLSTEIIFNLSPNNNISEALKKFGISANDTSILIVYIEEGEKQINQEYLISQVEGHQVSLKNLPEIMNITEVKKIYKLSSQEESIGTLLDAIICRMSTKDVL"}, "smiles": ["Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O"], "ccd_codes": ["DUI"]}, "7ltt__1__1.A_1.C_1.D__1.E_1.L_1.M": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMDTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQIVGPLESPVEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTCNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWNDSTSVQNPTRLREASKSRVQLFKDDPM", "1.C": "MGSSHHHHHHSSGLVPRGSHMDTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQIVGPLESPVEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTCNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWNDSTSVQNPTRLREASKSRVQLFKDDPM", "1.D": "MGSSHHHHHHSSGLVPRGSHMDTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQIVGPLESPVEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTCNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWNDSTSVQNPTRLREASKSRVQLFKDDPM", "1.B": "MGSSHHHHHHSSGLVPRGSHMDTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQIVGPLESPVEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTCNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWNDSTSVQNPTRLREASKSRVQLFKDDPM"}, "smiles": ["Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1", "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1"], "ccd_codes": ["DGT", "DGT", "MG", "DGT", "MG", "DGT", "MG", "DGT", "DGT", "MG", "DGT", "DGT"]}, "7ule__1__1.A_2.A__2.B_2.C_2.D_2.E_2.F": {"sequences": {"1.A": "GAMRVEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIRRLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGNVCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDTNGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAFANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL", "2.A": "GAMRVEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIRRLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGNVCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDTNGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAFANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c(=O)[nH]c(=O)[nH]c21)C(=O)N[C@@H](CCC(=O)O)C(=O)O", "[Mn+2]", "[Mn+2]", "[Na+]"], "ccd_codes": ["GDP", "F4I", "MN", "MN", "NA"]}, "7ed2__1__1.A_1.B__1.F_1.G_1.H": {"sequences": {"1.A": "MTDSLLSLVLPDRVASAEVYDDPPGLSPLPEEEPLIARSVAKRRNEFVTVRYCARQALGELGVGPVPILKGDKGEPCWPDGVVGSLTHCQGFRGAVVGRSTDVRSVGIDAEPHDVLPNGVLDAITLPIERAELRGLPGDLHWDRILFCAKEATYKAWYPLTHRWLGFEDAHITFEVDGSGTAGSFRSRILIDPVAEHGPPLTALDGRWSVRDGLAVTAIVLLEHHHHHH", "1.B": "MTDSLLSLVLPDRVASAEVYDDPPGLSPLPEEEPLIARSVAKRRNEFVTVRYCARQALGELGVGPVPILKGDKGEPCWPDGVVGSLTHCQGFRGAVVGRSTDVRSVGIDAEPHDVLPNGVLDAITLPIERAELRGLPGDLHWDRILFCAKEATYKAWYPLTHRWLGFEDAHITFEVDGSGTAGSFRSRILIDPVAEHGPPLTALDGRWSVRDGLAVTAIVLLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["A3P", "MG", "MG"]}, "5sjo__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc(F)cc1F"], "ccd_codes": ["K79"]}, "7ggh__1__1.A_2.A__2.E_2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1[C@H](c2cccc(Cl)c2)CCCN1c1cncc2ccccc12", "CS(C)=O"], "ccd_codes": ["OWC", "DMS"]}, "7gbe__1__1.A_2.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21"], "ccd_codes": ["KU6"]}, "8fv7__1__2.A_2.B__2.C_2.D": {"sequences": {"2.A": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "2.B": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "1.A": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK", "1.B": "MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Na+]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Na+]"], "ccd_codes": ["ATP", "NA", "ATP", "NA"]}, "8ci0__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MHHHHHHENLYFQGAVETLQGKAATGELLEKSVNTIRFLAIDAVEKANSGHPGLPMGCAPMGHVLYDEVMRYNPKNPYWFNRDRFVLSAGHGCMLQYALLHLAGYDSVKEEDLKQFRQWGSRTPGHPENFETPGVEVTTGPLGQGIANAVGLALAEKHLAARFNKPDSEIVDHYTYVILGDGCQMEGIANEACSLAGHWGLGKLIAFYDDNHISIDGDTEIAFTEDVSTRFEALGWHTIWVKNGNTGYDDIRAAIKEAKAVTDKPTLIKVTTTIGFGSPNKANSYSVHGSALGAKEVEATRQNLGWPYDTFFVPEDVKSHWSRHTPEGAALEADWNAKFAEYEKKYADDAATLKSIITGELPTGWVDALPKYTPESPGDATRNLSQQCLNALANVVPGLIGGSADLASSNMTLLKMFGDFQKDTAEERNVRFGVREHGMGAICNGIALHSPGFVPYCATFFVFTDYMRGAMRISALSEAGVIYVMTHDSIGLGEDGPTHQPIEHLVSFRAMPNILMLRPADGNETAGAYKVAVLNRKRPSILALSRQKLPHLPGTSIEGVEKGGYTISDNSTGNKPDLIVMGTGSELEIAAKAADELRKEGKTVRVVSFVSWELFDEQSDEYKESVLPAAVTARISIEAGSTLGWQKYVGAQGKAIGIDKFGASAPAGTIYKEYGITVESIIAAAKSF", "1.B": "MHHHHHHENLYFQGAVETLQGKAATGELLEKSVNTIRFLAIDAVEKANSGHPGLPMGCAPMGHVLYDEVMRYNPKNPYWFNRDRFVLSAGHGCMLQYALLHLAGYDSVKEEDLKQFRQWGSRTPGHPENFETPGVEVTTGPLGQGIANAVGLALAEKHLAARFNKPDSEIVDHYTYVILGDGCQMEGIANEACSLAGHWGLGKLIAFYDDNHISIDGDTEIAFTEDVSTRFEALGWHTIWVKNGNTGYDDIRAAIKEAKAVTDKPTLIKVTTTIGFGSPNKANSYSVHGSALGAKEVEATRQNLGWPYDTFFVPEDVKSHWSRHTPEGAALEADWNAKFAEYEKKYADDAATLKSIITGELPTGWVDALPKYTPESPGDATRNLSQQCLNALANVVPGLIGGSADLASSNMTLLKMFGDFQKDTAEERNVRFGVREHGMGAICNGIALHSPGFVPYCATFFVFTDYMRGAMRISALSEAGVIYVMTHDSIGLGEDGPTHQPIEHLVSFRAMPNILMLRPADGNETAGAYKVAVLNRKRPSILALSRQKLPHLPGTSIEGVEKGGYTISDNSTGNKPDLIVMGTGSELEIAAKAADELRKEGKTVRVVSFVSWELFDEQSDEYKESVLPAAVTARISIEAGSTLGWQKYVGAQGKAIGIDKFGASAPAGTIYKEYGITVESIIAAAKSF", "1.C": "MHHHHHHENLYFQGAVETLQGKAATGELLEKSVNTIRFLAIDAVEKANSGHPGLPMGCAPMGHVLYDEVMRYNPKNPYWFNRDRFVLSAGHGCMLQYALLHLAGYDSVKEEDLKQFRQWGSRTPGHPENFETPGVEVTTGPLGQGIANAVGLALAEKHLAARFNKPDSEIVDHYTYVILGDGCQMEGIANEACSLAGHWGLGKLIAFYDDNHISIDGDTEIAFTEDVSTRFEALGWHTIWVKNGNTGYDDIRAAIKEAKAVTDKPTLIKVTTTIGFGSPNKANSYSVHGSALGAKEVEATRQNLGWPYDTFFVPEDVKSHWSRHTPEGAALEADWNAKFAEYEKKYADDAATLKSIITGELPTGWVDALPKYTPESPGDATRNLSQQCLNALANVVPGLIGGSADLASSNMTLLKMFGDFQKDTAEERNVRFGVREHGMGAICNGIALHSPGFVPYCATFFVFTDYMRGAMRISALSEAGVIYVMTHDSIGLGEDGPTHQPIEHLVSFRAMPNILMLRPADGNETAGAYKVAVLNRKRPSILALSRQKLPHLPGTSIEGVEKGGYTISDNSTGNKPDLIVMGTGSELEIAAKAADELRKEGKTVRVVSFVSWELFDEQSDEYKESVLPAAVTARISIEAGSTLGWQKYVGAQGKAIGIDKFGASAPAGTIYKEYGITVESIIAAAKSF"}, "smiles": ["[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "[Mg+2]", "Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1"], "ccd_codes": ["MG", "TPP", "MG", "TPP"]}, "7f50__1__1.A__1.B_1.C_1.E": {"sequences": {"1.A": "KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAAFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILLEHHHHHH"}, "smiles": ["[Mg+2]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "MG", "ANP"]}, "8d6f__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMHQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP"}, "smiles": ["Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21"], "ccd_codes": ["QG5"]}, "8czl__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMAQRAFPNPYADYNKSLAEGYFDAAGRLTPEFSQRLTNKIRELLQQMERGLKSADPRDGTGYTGWAGIAVLYLHLYDVFGDPAYLQLAHGYVKQSLNCLTKRSITFLCGDAGPLAVAAVLYHKMNNEKQAEDCITRLIHLNKIDPHAPNEMLYGRIGYIYALLFVNKNFGVEKIPQSHIQQICETILTSGENLARKRNFTAKSPLMYEWYQEYYVGAAHGLAGIYYYLMQPSLQVSQGKLHSLVKPSVDYVCQLKFPSGNYPPCIGDNRDLLVHWCHGAPGVIYMLIQAYKVFREEKYLCDAYQCADVIWQYGLLKKGYGLCHGSAGNAYAFLTLYNLTQDMKYLYRACKFAEWCLEYGEHGCRTPDTPFSLFEGMAGTIYFLADLLVPTKARFPAFEL"}, "smiles": ["[Zn+2]", "CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O"], "ccd_codes": ["ZN2", "GSM"]}, "7jyd__1__1.A__1.C": {"sequences": {"1.A": "SNAASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAKRA"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CCCCN", "C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1"], "ccd_codes": ["ASN-ALA-LEU-LEU-ARG-TYR-LEU-LEU-ASP-LYS", "VQA"]}, "7dgc__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["CO[C@@H]1[C@H](O)C(CO)O[C@H]1n1cnc2c(=O)[nH]c(=O)[nH]c21", "[Zn+2]"], "ccd_codes": ["H5C", "ZN2"]}, "8sv9__1__1.A__1.C": {"sequences": {"1.A": "MEPGRGGTETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDASPS"}, "smiles": ["O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1"], "ccd_codes": ["WXH"]}, "7gdl__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["MKI"]}, "7yzs__1__1.A__1.B": {"sequences": {"1.A": "MDAELKIFVSSQHQPDIWRKALDQYEAKTPGVKVVIETGGNTSEMQAQYLNTVMSAKDSSLDVLMLDVIRPAQFATAGWTSDFSGKDLSAYLPTYAEANTVNGKIVALPAFADSMFLYYRKDLLDKYGIKPPTTWDELKEASKKVMEGEKNPELQGLSFQGKAIEGAVCTFLLPYWSEGKSLVENGKLNFDNKAAVDSLKLWKSFVDDGISKKNISEVATDDTRKEFQAGKVLFAVNWSYAWTHFQGKESQVNDKVGVARLPAVKGGEQTTCLGGWEFGVSAYSKQQDEAKKLVEYLSSQDVSKFMAINAALLPTYAALYKDADVTKTIPWFADALPVVETAKARPVTPRYNEVSETIRTTVNGVLAGVMTPEDGAKQMESRLRRVLRLEHHHHHH"}, "smiles": ["O=S(=O)(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["YZT"]}, "7bn7__1__1.A__1.E_1.F": {"sequences": {"1.A": "MPFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRAQHPGNIPNRDWAVEYYAQRAQRPGTLIITEGTFPSPQSGGYDNAPGIWSEEQIKEWTKIFKAIHENKSFAWVQLWVLGWAAFPDTLARDGLRYDSASDNVYMNAEQEEKAKKANNPQHSITKDEIKQYVKEYVQAAKNSIAAGADGVEIHSANGYLLNQFLDPHSNNRTDEYGGSIENRARFTLEVVDAVVDAIGPEKVGLRLSPYGVFNSMSGGAETGIVAQYAYVLGELERRAKAGKRLAFVHLVEPRVTNPFLTEGEGEYNGGSNKFAYSIWKGPIIRAGNFALHPEVVREEVKDPRTLIGYGRFFISNPDLVDRLEKGLPLNKYDRDTFYKMSAEGYIDYPTYEEALKLGWDKN"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "OCC(O)CO"], "ccd_codes": ["FMN", "CRY"]}, "8geu__1__1.A__1.B": {"sequences": {"1.A": "MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH"}, "smiles": ["Cc1ccc(C2(c3noc(CN(C)Cc4cnn(C)c4)n3)CCCC2)cc1"], "ccd_codes": ["ZCF"]}, "7rl2__1__1.A__1.C": {"sequences": {"1.A": "MAKKTSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPIHHHH"}, "smiles": ["CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1"], "ccd_codes": ["LSN"]}, "8cav__1__1.A__1.G_1.H": {"sequences": {"1.A": "MSHAPATPTEQELRAELTGPVTGAGRQIHARGVWLAVDDPAFHLPRQGWKIHLSARPATLQETIRRMLPAVLAVPCHFKVVRSGRHLQDLNSANNHPGSIGKAVTIYPSPEDVAPLARRLAEDLAGMAGPRICSDRRVRPDAPVYYRYGPFHPCYDINDDGDLELVVTDPQGNTHPGAADDSFWQPHWSPDPLTGATPHPAPSDGPAAPVLLGGRYRVVRGLTRNGKGCVYRAIDTTDNRPVIIKEARAHVNEDTLGRDSRLRLRNERYVLHLLRDLDDVPKVIDHFRHEDREYLAITDLGALALGQDVAENGLYVADPAPPGRSLRALATALLELLDHVHRRGVLVRDLTPTNVVLDDATGRPRLVDFEISHAEDPQLYGWTPGYSPPEQERDEPATVEADYYSLGATLFYAATGLPPTWMTGDPGNHDPRRAAEVLAGRGGMSGTILGLLDPDPARRRAAADDIRAGRFTDAPPPPPPSARQRARRLAAAIAHSLTELSRHAADLMSGKDFTGGLVGSPINLYRGAAGMGMELLRHDEPSRALARGLAYWTGGFRALRNGRPGLYTGDTGIAVFIAEAGATLGDETLLKIAEPLARPVLSRITATDQHTGLAGIGTGQLLLWRLTKDAGRLELADACARRLLARDLTAELQENPPDYADCGAVSRTLGFAHGLAGIVHFLRDHHAATGETATEAALHKGCDTLLEHLPPLLEAARAVSAKPMHASFCQGLAGIGAALARTGRDLGADDHLQAAREAAAACLELAPRMYALTQCCGLAGIGELFLDLCQITGDRTYAQWADRIADLILARAGGSPEAPVFPDTSLHGSSGGWSIGTSGVVSFLRRLGDPAAPRLWLDPPAGTAR", "1.B": "MSHAPATPTEQELRAELTGPVTGAGRQIHARGVWLAVDDPAFHLPRQGWKIHLSARPATLQETIRRMLPAVLAVPCHFKVVRSGRHLQDLNSANNHPGSIGKAVTIYPSPEDVAPLARRLAEDLAGMAGPRICSDRRVRPDAPVYYRYGPFHPCYDINDDGDLELVVTDPQGNTHPGAADDSFWQPHWSPDPLTGATPHPAPSDGPAAPVLLGGRYRVVRGLTRNGKGCVYRAIDTTDNRPVIIKEARAHVNEDTLGRDSRLRLRNERYVLHLLRDLDDVPKVIDHFRHEDREYLAITDLGALALGQDVAENGLYVADPAPPGRSLRALATALLELLDHVHRRGVLVRDLTPTNVVLDDATGRPRLVDFEISHAEDPQLYGWTPGYSPPEQERDEPATVEADYYSLGATLFYAATGLPPTWMTGDPGNHDPRRAAEVLAGRGGMSGTILGLLDPDPARRRAAADDIRAGRFTDAPPPPPPSARQRARRLAAAIAHSLTELSRHAADLMSGKDFTGGLVGSPINLYRGAAGMGMELLRHDEPSRALARGLAYWTGGFRALRNGRPGLYTGDTGIAVFIAEAGATLGDETLLKIAEPLARPVLSRITATDQHTGLAGIGTGQLLLWRLTKDAGRLELADACARRLLARDLTAELQENPPDYADCGAVSRTLGFAHGLAGIVHFLRDHHAATGETATEAALHKGCDTLLEHLPPLLEAARAVSAKPMHASFCQGLAGIGAALARTGRDLGADDHLQAAREAAAACLELAPRMYALTQCCGLAGIGELFLDLCQITGDRTYAQWADRIADLILARAGGSPEAPVFPDTSLHGSSGGWSIGTSGVVSFLRRLGDPAAPRLWLDPPAGTAR", "1.C": "MSALLEPRDAGATNLDALAAIKWEAPAHQAGTCTVCHWGYTILCDDFSTRS", "1.D": "MSALLEPRDAGATNLDALAAIKWEAPAHQAGTCTVCHWGYTILCDDFSTRS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG", "ANP", "MG"]}, "7gh5__1__1.A_2.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Nc1cccc(Cl)c1"], "ccd_codes": ["Q2G"]}, "7jty__1__1.A__1.E_1.J": {"sequences": {"1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPRVPFSDKVSLALGSVWDKIKNLFSRQESKDPAEGNGAQPEATPGDGDKPEETQEKAEKDEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTAGKTLFGKMLDYLQGSGETPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.B": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCREKGRKEKESLQQLAEVTREGFRLKKILIEEWKTAREEKQSKLLELQAGKKSLEDQVETLRAAKEEAERPEKEAKDQHRKLWEEQQAAAKARREQERAASAFQELDDNMDGMVSLAELQTHPELDTDGDGALSEEEAQALLSGDTQTDTTSFYDRVWAAIRDKYRSEVPPTDIPVPEETEPKEEKPPVLPPTEEEEEEEEEPEEEEEEEEEEEEAPPPLQPPQPPSPTEDEKMPPYDEETQAIIDAAQEARSKFEEVERSLKEMEESIRSLEQEISFDFGPSGEFAYLYSQCYELTTNEYVYRLCPFKLVSQKPKHGGSPTSLGTWGSWAGPDHDKFSAMKYEQGTGCWQGPNRSTTVRLLCGKETVVTSTTEPSRCEYLMELMTPAACPEPPPEAPSDGDSAWLETKHHHHHH"}, "smiles": ["CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O", "OCCO"], "ccd_codes": ["VND", "EDO"]}, "8c08__1__1.A__1.C_1.D": {"sequences": {"1.A": "VFHLIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH", "1.B": "VFHLIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ATP", "MG"]}, "8iqu__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMMVSLSIPSMLRQCVNLHPDGTAFTYIDYERDSEGISESLTWSQVYRRTLNVAAEVRRHAAIGDRAVILAPQGLDYIVAFLGALQAGLIAVPLSAPLGGASDERVDAVVRDAKPNVVLTTSAIMGDVVPRVTPPPGIASPPTVAVDQLDLDSPIRSNIVDDSLQTTAYLQYTSGSTRTPAGVMITYKNILANFQQMISAYFADTGAVPPLDLFIMSWLPFYHDMGLVLGVCAPIIVGCGAVLTSPVAFLQRPARWLQLMAREGQAFSAAPNFAFELTAAKAIDDDLAGLDLGRIKTILCGSERVHPATLKRFVDRFSRFNLREFAIRPAYGLAEATVYVATSQAGQPPEIRYFEPHELSAGQAKPCATGAGTALVSYPLPQSPIVRIVDPNTNTECPPGTIGEIWVHGDNVAGGYWEKPDETERTFGGALVAPSAGTPVGPWLRTGDSGFVSEDKFFIIGRIKDLLIVYGRNHSPDDIEATIQEITRGRCAAIAVPSNGVEKLVAIVELNNRGNLDTERLSFVTREVTSAISTSHGLSVSDLVLVAPGSIPITTSGKVRRAECVKLYRHNEFTRLDAKPLQASDL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O"], "ccd_codes": ["649"]}, "7ngy__1__2.A__2.B": {"sequences": {"2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CCCCCCCCNC(=O)N1CCC(C)CC1", "CCCCCCCCNC(=O)N1CCC(C)CC1"], "ccd_codes": ["UBN", "UBN"]}, "5sh0__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)ccc21"], "ccd_codes": ["IZT"]}, "8e1o__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHGENLYFQGSAWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQHCPSPGAPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGPSGEEAGAGGSISSGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVRDGNS"}, "smiles": ["CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/C3CCC(C(F)(F)F)CC3)c(OC)cn2)c1"], "ccd_codes": ["Y2S"]}, "8bjd__1__1.A__1.B": {"sequences": {"1.A": "SLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAKGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPGVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIPGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS", "2.A": "SLATDKDKLSYSIGADLGKNFKNQGIDVNPEAMAKGMQDAMSGAQLALTEQQMKDVLNKFQKDLMAKRTAEFNKKADENKVKGEAFLTENKNKPGVVVLPSGLQYKVINSGNGVKPGKSDTVTVEYTGRLIDGTVFDSTEKTGKPATFQVSQVIPGWTEALQLMPAGSTWEIYVPSGLAYGPRSVGGPIGPNETLIFKIHLISVKKSS"}, "smiles": ["O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1", "O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1"], "ccd_codes": ["9QN", "9QN"]}, "8ivt__1__1.A_1.B__1.F": {"sequences": {"1.A": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH", "1.B": "METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH"}, "smiles": ["COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1"], "ccd_codes": ["1TB"]}, "8cfo__1__1.A_1.D__1.E_1.F_1.K": {"sequences": {"1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "[K+]", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12", "O=P([O-])([O-])[O-]", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2[nH]cnc12"], "ccd_codes": ["NAD", "ADE", "K", "PO4", "NAD", "ADE", "PO4", "NAD", "ADE", "PO4", "PO4", "NAD", "ADE"]}, "7q2o__1__1.A_1.B__1.D": {"sequences": {"1.A": "ASVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPARVYVEELKPTPEGDLEFLLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCWENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI", "1.B": "ASVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPARVYVEELKPTPEGDLEFLLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCWENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI"}, "smiles": ["CNCCCN1c2ccccc2CCc2ccccc21"], "ccd_codes": ["DSM"]}, "7p84__1__1.A_1.B__1.E_1.F_1.G_1.H": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDAVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQAGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKWLDNIMEVQKMIVEGKVTTF", "1.B": "MGSSHHHHHHSSGLVPRGSHMRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDAVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQAGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKWLDNIMEVQKMIVEGKVTTF"}, "smiles": ["[Mg+2]", "O=P(O)(O)OP(=O)(O)OP(=O)(O)O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+](CC[C@@H](N)C(=O)O)Cc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O"], "ccd_codes": ["MG", "3PO", "MG", "EU9"]}, "8g3s__1__1.A__1.E": {"sequences": {"1.A": "GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV"}, "smiles": ["CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CCO[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3"], "ccd_codes": ["YLT"]}, "8b91__1__1.A__1.E": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGAQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY"}, "smiles": ["CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCSC)[C@@H](C)CC", "COc1ccccc1CNC(=O)c1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)c(Cl)cc1F"], "ccd_codes": ["GLY-LEU-GGL-ALA-ILE-ILE-ARG-LYS-ALA-LEU-MET", "Q4O"]}, "7esc__1__1.A__1.B_1.C": {"sequences": {"1.A": "MNSSKETKSEPSDSKKLMDQPYSKTDFLMGTVVTLKIYDKGKEDVLDKGFDRIKDLAAKITTSDSEKTSEVDKINEQAGKKPVKVSEDVYYLIQEGLKYSENSGGSFDITIGPLTSLWHIGFSDARKPSQAEIDAVLPLINYKDVKMNDKDQTVYLEKEGMELDLGAIAKGFITDETLKVFKENKVTTSIIDLGGNIYVQGNNPNGNKWNVGIQDPFSPRGSVIGKLPESNMSIVTSGIYERYLEVDGKTYHHILDPKTGYPFDNDIAGVSIVSKKSIDGDGLSTATFSKGIKGGMDYIEQFEGVDAIFISKEKKVYETSGLKGQFELTDKDFQMDTLKK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["AMP", "MG"]}, "7txp__1__1.A_2.A__2.B": {"sequences": {"1.A": "MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIELEHHHHHH", "2.A": "MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIELEHHHHHH", "3.A": "MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIELEHHHHHH"}, "smiles": ["Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O", "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O", "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O"], "ccd_codes": ["0FX", "0FX", "0FX"]}, "7z5x__1__1.A__1.C": {"sequences": {"1.A": "GSTQEEIENLPAFPREKLTLRLLLGSGAFGEVYEGTAVDILGVGSGEIKVAVKTLKKGSTDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLTYLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCLVSVKDYTSPRIVKIGDFGLARDIYKNDYYRKRGEGLLPVRWMAPESLMDGIFTTQSDVWSFGILIWEILTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQRPTFHRIQDQLQLFRNFFLNSIYKSRDEANNSGVINESFEGEDGDVICLNSDLE"}, "smiles": ["Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1"], "ccd_codes": ["AWJ"]}, "7ros__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHGSGSENLYFQGMETTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK", "1.B": "MHHHHHHGSGSENLYFQGMETTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK"}, "smiles": ["Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O", "Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O"], "ccd_codes": ["66I", "66I"]}, "7gnh__1__1.A_1.B__1.M": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1"], "ccd_codes": ["RYB"]}, "5si9__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)NCCO)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1"], "ccd_codes": ["JN6"]}, "7fzc__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["CC(C)n1c(S)nnc1COc1ccccc1Cl"], "ccd_codes": ["WF6"]}, "7l8o__1__1.A__1.G_1.H": {"sequences": {"1.A": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP", "2.D": "GHMWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP"}, "smiles": ["O=S(=O)(O)c1ccc2c(c1)Cc1cc(S(=O)(=O)O)ccc1-2", "[Na+]", "O=S(=O)(O)c1ccc2c(c1)Cc1cc(S(=O)(=O)O)ccc1-2"], "ccd_codes": ["XV7", "NA", "XV7"]}, "7vqp__1__1.A__1.C": {"sequences": {"1.A": "GSHMGSPNSPLKDSLRPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMDGSTGSVTLDLSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEIS", "1.B": "KNHPMLMNLLKDN"}, "smiles": ["C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["7SW"]}, "8cdx__1__1.A__1.C_1.D": {"sequences": {"1.A": "MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF"}, "smiles": ["[Zn+2]", "CCNC(=O)Nc1ccc(S(N)(=O)=O)cc1"], "ccd_codes": ["ZN2", "UE7"]}, "7nzn__1__1.A_2.A__1.B": {"sequences": {"1.A": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR", "2.A": "GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR"}, "smiles": ["Cc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1"], "ccd_codes": ["VJH"]}, "8fm7__1__1.A__1.K": {"sequences": {"1.A": "VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNGGSGSGGNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGQSNETNDTETFRPGGGDMRDNWRSELYKYKVVEIK"}, "smiles": ["[H]/N=C(/N)NC[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc2N1C(=O)OCc1ccccc1"], "ccd_codes": ["Y2O"]}, "7gj8__1__1.A_1.B__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)C(F)(F)c1ccc(Cl)c(Cl)c1"], "ccd_codes": ["DMS", "QKR"]}, "7giu__1__1.A_1.B__1.K_1.L": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21", "CS(C)=O"], "ccd_codes": ["QIZ", "DMS"]}, "7gn8__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1", "CS(C)=O"], "ccd_codes": ["RPZ", "DMS"]}, "7scr__1__1.E__1.K": {"sequences": {"1.E": "MGSSHHHHHHDYDIPTTENLYFQGHMASMTGGQQMGRGSHSGHPLKPNVVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITSYRGTTKSSGTVQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL", "1.A": "MGSSHHHHHHDYDIPTTENLYFQGHMASMTGGQQMGRGSHSGHPLKPNVVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITSYRGTTKSSGTVQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL"}, "smiles": ["Nc1nc2c(ncn2C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1"], "ccd_codes": ["8QI"]}, "8ke4__1__2.A__2.B_2.C_2.D_2.E": {"sequences": {"2.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL", "1.A": "MHHHHHHASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLGFQQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVYGDTLDVMHGDLELSSAGVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "N[C@H](Cc1cccc(Br)c1)C(=O)O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "N[C@H](Cc1cccc(Br)c1)C(=O)O"], "ccd_codes": ["ANP", "MG", "MG", "FXF", "ANP", "MG", "MG", "FXF"]}, "7grs__1__1.B__1.Q": {"sequences": {"1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNCc1ccc(-c2cccs2)cc1"], "ccd_codes": ["NT9"]}, "8hlj__1__1.A__1.C": {"sequences": {"1.A": "GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQ"}, "smiles": ["O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1"], "ccd_codes": ["09L"]}, "7geu__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12"], "ccd_codes": ["NVO"]}, "7ydx__1__2.B__2.H": {"sequences": {"2.B": "MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE", "1.A": "MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE"}, "smiles": ["CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccccc3)cn4C)ccn2n1", "CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccccc3)cn4C)ccn2n1"], "ccd_codes": ["3CI", "3CI"]}, "7zyn__1__1.A__1.B": {"sequences": {"1.A": "GSHMASGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1"], "ccd_codes": ["0UN"]}, "7bmd__1__1.A__1.G_1.R": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=S(=O)([O-])[O-]", "Cn1sc(=O)n(Cc2ccccc2)c1=O"], "ccd_codes": ["SO4", "U3W"]}, "7p2t__1__1.A__1.E_1.H": {"sequences": {"1.A": "MSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPHKSHNKTLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYNLTGM"}, "smiles": ["[Zn+2]", "O=C(NO)c1ccc(Cn2c3c(c4cc(Br)ccc42)S[C@@H](c2ccccc2)C3)s1"], "ccd_codes": ["ZN2", "4VX"]}, "8otv__1__1.A_1.B__1.F": {"sequences": {"1.A": "SMERIEGASVGRCAASPYLRPLTLHYRQNGAQKSWDFMKTHDSVTVLLFNSSRRSLVLVKQFRPAVYAGEVERRFPGSLAAVDQDGPRELQPALPGSAGVTVELCAGLVDQPGLSLEEVACKEAWEECGYHLAPSDLRRVATYWSGVGLTGSRQTMFYTEVTDAQRSGPGGGLVEEGELIEVVHLPLEGAQAFADDPDIPKTLGVIFGVSWFLSQVAPNLDLQ", "1.B": "SMERIEGASVGRCAASPYLRPLTLHYRQNGAQKSWDFMKTHDSVTVLLFNSSRRSLVLVKQFRPAVYAGEVERRFPGSLAAVDQDGPRELQPALPGSAGVTVELCAGLVDQPGLSLEEVACKEAWEECGYHLAPSDLRRVATYWSGVGLTGSRQTMFYTEVTDAQRSGPGGGLVEEGELIEVVHLPLEGAQAFADDPDIPKTLGVIFGVSWFLSQVAPNLDLQ"}, "smiles": ["CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1"], "ccd_codes": ["W0O"]}, "7gfx__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2"], "ccd_codes": ["OKW"]}, "8c4w__1__1.A__1.J_1.K_1.P": {"sequences": {"1.A": "MARQGCLGSFQVISLFTFAISVNICLGFTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEI"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "O=c1cc(-c2cn(Cc3ccccc3)c3ccccc23)oc2cc(O)cc(O)c12", "N#C[S-]"], "ccd_codes": ["5JK", "TIJ", "SCN"]}, "7lrk__1__1.A__1.C": {"sequences": {"1.A": "SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}, "smiles": ["Cn1ncc(N[C@H]2CCNC2)c(Cl)c1=O"], "ccd_codes": ["YC4"]}, "7l00__1__1.B__1.J_1.K_1.L": {"sequences": {"1.B": "VPRGSHMNKICKILNIKYPVIQGGMAWVATASLASAVSNAGGLGIIAAGNAPKEAIKKEIVECKKLTDKPFGVNVMLMSPFVDDIIDLIIEEKVQVITTGAGNPAKYMDRLKEAGTKVIPVVPTIALAQRMEKLGATAVIAEGTEGGGHIGELTTMVLVPQVADAVNIPVIAAGGIVDGRGIAASFALGASAVQVGTRFICSEECSVHSNYKNLVLKAKDRDAIVTGRSTGHPVRTLKNKLSKEFLKMEQNGATPEELDKKGTGALRFATVDGDIEKGSFMAGQSAAMVKEITPCKEIIEAMVNQAREIMPAIEL", "1.A": "VPRGSHMNKICKILNIKYPVIQGGMAWVATASLASAVSNAGGLGIIAAGNAPKEAIKKEIVECKKLTDKPFGVNVMLMSPFVDDIIDLIIEEKVQVITTGAGNPAKYMDRLKEAGTKVIPVVPTIALAQRMEKLGATAVIAEGTEGGGHIGELTTMVLVPQVADAVNIPVIAAGGIVDGRGIAASFALGASAVQVGTRFICSEECSVHSNYKNLVLKAKDRDAIVTGRSTGHPVRTLKNKLSKEFLKMEQNGATPEELDKKGTGALRFATVDGDIEKGSFMAGQSAAMVKEITPCKEIIEAMVNQAREIMPAIEL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1", "[Na+]", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", "CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1", "[Na+]"], "ccd_codes": ["FMN", "XCJ", "NA", "FMN", "XCJ", "NA"]}, "7euz__1__1.B__1.E_1.F": {"sequences": {"1.B": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL", "1.A": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL"}, "smiles": ["[Fe+3]", "C[C@H](c1c[nH]c2ccccc12)[C@H](N)C(=O)O"], "ccd_codes": ["FE", "JD3"]}, "5sk4__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cc(=O)c(-c2ccnn2-c2ccccc2)nn1-c1cccc(OC(F)(F)F)c1"], "ccd_codes": ["KBL"]}, "7sfo__1__1.A__1.E": {"sequences": {"1.A": "SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS", "1.B": "SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS", "1.D": "HKILHRLLQD"}, "smiles": ["CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C", "Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1", "Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1"], "ccd_codes": ["LYS-ILE-LEU-HIS-ARG-LEU-LEU", "98L", "98L"]}, "8bgt__1__1.A_2.A__2.D": {"sequences": {"1.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK", "2.A": "SMLTELIASNRRSAAIHAFVDTGLSTHFKDGIYVDISELSRKSGVNYARFSRLCDFLVEMGVLVSNDNKFRLSDECHVFANPESFESFMIKLEICSHYSNAWLMYGKSLFEDDGKSAFEMAHGRPFFEYLDGNKFLKSNFDALMTRVSNLIVEKLLGIYDFNQHNRILDVGGGEGELLVRISEKVKGKHYAVLDRYSELPVSDNIDFINGNFLNSIPSGYDLYILKNVLHNWSDSDSILILENFRKAMDKNSSLLLINMVKEPEFSRSFDILMDVLFLGKERSFTEFEYLANQAGLVVQETKVIDQSYSPYSFIKLQIK"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "7vi0__1__1.A__1.F": {"sequences": {"1.A": "GPSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRF"}, "smiles": ["COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1"], "ccd_codes": ["6YI"]}, "8abr__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MNPKAVKRENRYANLIPMQEIKSVEQQLYPFDIYNSLRQEAPIRYDESRNCWDVFDYETVKYILKNPSLFSSKRAMEERQESILMMDPPKHTKLRNLVNKAFTPRAIQHLEGHIEEIADYLLDEVSSKEKFDIVEDFAGPLPIIVIAELLGVPIQDRALFKKYSDDLVSGAENNSDEAFAKMMQKRNEGVIFLQGYFKEIIAERQQNKQEDLISLLLEAEIDGEHLTEEEVLGFCILLLVAGNETTTNLITNGVRYMTEDVDVQNEVRRDISLVPNLVEETLRYYPPIQAIGRIAAEDVELGECKIKRGQQVISWAASANRDSAKFEWPDTFVVHRKTNPHVSFGFGIHFCLGAPLARMEGKIAFTKLLEKGGFSKVQNQSLKPIDSPFVFGVKKYEIAFNNAHHHHHH"}, "smiles": ["C=Cc1c(C)c2n3c1C=C1C(C)=C(CCC(=O)O)C4=N1->[Fe]31<-N3=C(C=c5c(C)c(CCC(=O)O)c(n51)=C4)C(C)=C(CC)C3=C2", "CCCCCC(=O)O", "CCCCCCCC(=O)O"], "ccd_codes": ["HEB", "6NA", "OCA"]}, "7t5r__1__1.A_1.C__1.I_1.J": {"sequences": {"1.A": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.B": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2[nH]cc(Br)c2c1", "O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2[nH]cc(Br)c2c1", "O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2[nH]cc(Br)c2c1"], "ccd_codes": ["F30", "F30", "F30"]}, "5sfn__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2ccccc2n1C"], "ccd_codes": ["ILS"]}, "8atb__1__1.A__1.C": {"sequences": {"1.A": "GSFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS"}, "smiles": ["CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1"], "ccd_codes": ["O0H"]}, "8pxt__1__1.C__1.L": {"sequences": {"1.C": "MQEQIIPKPAEITLFTGSPARLTPDSLIITETQDKAFLDQAGQLQQMLSAGTGLPLPLKPAGQASKKAACIVIKKDPALAARGEEAYSIQSSPSGIILSAADARGIFYAGQSLVQMMPSVFHDRTGDKSAVRWNISETPFRITDYPRFSWRALMIDEARHFFGEKTIKQIIDQMALLKMNILHWHLTDDTGWRIEIKKYPRLTSIGSKRRESEIGTWNSGKSDGTPHEGFYTQEQIRDIVQYAARRNITIVPEIEMPGHASAAAVAYPFLSLKTPGEVPTTFIVNTAFDPTSEKTYAFLSDVLDEVTAIFPGRIIHIGGDAVRYDKQWKGVPEIEEFMKKNGMKSYADVQMHFTNRMSGIIAQKGRRMMGWNEIYGHDVNGDGGGKAGAKLDTNAVIQFWKGNTSLAKNAIRDGHDVINSLHTSTYLDYSYGSIPLQKAYGFEPVFPGLEKQYHSRVKGLGAQVWTEWISTPERLHYQAFPRACAFAEVGWTPAGKKDFPDFKKRLKAYSERMDLMGIKFARNVISQIDKSDFFNTPRIGTWTPATLTREEHSFDVTKLVKASGKHTVTLLYDKGAHAIEIESVALYENSREVSRDAHAGRSGAHKENIQYILNAPAPRQGATYTVKANFKGAGGRDSHGTVYFETPLEHHHHHH", "1.A": "MQEQIIPKPAEITLFTGSPARLTPDSLIITETQDKAFLDQAGQLQQMLSAGTGLPLPLKPAGQASKKAACIVIKKDPALAARGEEAYSIQSSPSGIILSAADARGIFYAGQSLVQMMPSVFHDRTGDKSAVRWNISETPFRITDYPRFSWRALMIDEARHFFGEKTIKQIIDQMALLKMNILHWHLTDDTGWRIEIKKYPRLTSIGSKRRESEIGTWNSGKSDGTPHEGFYTQEQIRDIVQYAARRNITIVPEIEMPGHASAAAVAYPFLSLKTPGEVPTTFIVNTAFDPTSEKTYAFLSDVLDEVTAIFPGRIIHIGGDAVRYDKQWKGVPEIEEFMKKNGMKSYADVQMHFTNRMSGIIAQKGRRMMGWNEIYGHDVNGDGGGKAGAKLDTNAVIQFWKGNTSLAKNAIRDGHDVINSLHTSTYLDYSYGSIPLQKAYGFEPVFPGLEKQYHSRVKGLGAQVWTEWISTPERLHYQAFPRACAFAEVGWTPAGKKDFPDFKKRLKAYSERMDLMGIKFARNVISQIDKSDFFNTPRIGTWTPATLTREEHSFDVTKLVKASGKHTVTLLYDKGAHAIEIESVALYENSREVSRDAHAGRSGAHKENIQYILNAPAPRQGATYTVKANFKGAGGRDSHGTVYFETPLEHHHHHH", "1.B": "MQEQIIPKPAEITLFTGSPARLTPDSLIITETQDKAFLDQAGQLQQMLSAGTGLPLPLKPAGQASKKAACIVIKKDPALAARGEEAYSIQSSPSGIILSAADARGIFYAGQSLVQMMPSVFHDRTGDKSAVRWNISETPFRITDYPRFSWRALMIDEARHFFGEKTIKQIIDQMALLKMNILHWHLTDDTGWRIEIKKYPRLTSIGSKRRESEIGTWNSGKSDGTPHEGFYTQEQIRDIVQYAARRNITIVPEIEMPGHASAAAVAYPFLSLKTPGEVPTTFIVNTAFDPTSEKTYAFLSDVLDEVTAIFPGRIIHIGGDAVRYDKQWKGVPEIEEFMKKNGMKSYADVQMHFTNRMSGIIAQKGRRMMGWNEIYGHDVNGDGGGKAGAKLDTNAVIQFWKGNTSLAKNAIRDGHDVINSLHTSTYLDYSYGSIPLQKAYGFEPVFPGLEKQYHSRVKGLGAQVWTEWISTPERLHYQAFPRACAFAEVGWTPAGKKDFPDFKKRLKAYSERMDLMGIKFARNVISQIDKSDFFNTPRIGTWTPATLTREEHSFDVTKLVKASGKHTVTLLYDKGAHAIEIESVALYENSREVSRDAHAGRSGAHKENIQYILNAPAPRQGATYTVKANFKGAGGRDSHGTVYFETPLEHHHHHH"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["NGA", "NGA", "NGA", "NGA"]}, "7e60__1__1.A__1.B_1.C": {"sequences": {"1.A": "MELIKGQALFLELDKKDFLSLKNNDKNIPTFAHPKNQEKILAIFSLPYKNPPQNTKLIAFYKDKKEEIFIKTLEGNYKSEKLQVENKKIFPPKTIQERIAKELKEANAIYSSYTPKALFNGAFNIPLNSFITSDFGKARTFNEKVASYHSGTDFRAATGTPIYAANSGVVKIAKDRYFAGNSVVIDHGFGIYSQYYHLSKIDVKVGQKIKKGELIGLSGASGRVSGPALHFGILAGGKQVDPLDFVSKFNAIFQL"}, "smiles": ["[Zn+2]", "CC(=O)N[C@@H](CCC[C@@H](NC(C)=O)C(=O)O)C(=O)N[C@H](C)C(=O)NO"], "ccd_codes": ["ZN2", "HX9"]}, "7mcj__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAHHHHHHMTELRPFYEESQSIYDVSDEFFSLFLDPTMAYTCAYFEREDMTLEEAQNAKFDLALDKLHLEPGMTLLDIGCGWGGGLQRAIENYDVNVIGITLSRNQFEYSKAKLAKIPTERSVQVRLQGWDEFTDKVDRIVSIGAFEAFKMERYAAFFERSYDILPDDGRMLLHTILTYTQKQMHEMGVKVTMSDVRFMKFIGEEIFPGGQLPAQEDIFKFAQAADFSVEKVQLLQQHYARTLNIWAANLEANKDRAIALQSEEIYNKYMHYLTGCEHFFRKGISNVGQFTLTK"}, "smiles": ["[H]/N=C(/NCC)NC(=O)Nc1c(CC)cccc1CC", "O=[N+]([O-])[O-]"], "ccd_codes": ["FD7", "NO3"]}, "7g1b__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)[C@H]1C[C@@H]1c1cc2ccccc2n1Cc1cccc(Cl)c1"], "ccd_codes": ["WNB"]}, "7uf9__1__2.A__2.B_2.C": {"sequences": {"2.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH", "1.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1ccncc1)Cc1ccccc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1ccncc1)Cc1ccccc1"], "ccd_codes": ["HEM", "NH0", "HEM", "NH0"]}, "8gb4__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N([C@H](c3cccc(F)c3)c3nc5ccccc5[nH]3)C4)cc2)CC1"], "ccd_codes": ["MG", "ANP", "YW5"]}, "7vwg__1__1.A__1.D": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY", "1.B": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1", "CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1"], "ccd_codes": ["B7G", "B7G", "820", "820"]}, "8fqx__1__1.A__1.B_1.C": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "NS(=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1"], "ccd_codes": ["ZN2", "N84"]}, "8d19__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMAQRAFPNPYADYNKSLAEGYFDAAGRLTPEFSQRLTNKIRELLQQMERGLKSADPRDGTGYTGWAGIAVLYLHLYDVFGDPAYLQLAHGYVKQSLNCLTKRSITFLCGDAGPLAVAAVLYHKMNNEKQAEDCITRLIHLNKIDPHAPNEMLYGRIGYIYALLFVNKNFGVEKIPQSHIQQICETILTSGENLARKRNFTAKSPLMYEWYQEYYVGAAHGLAGIYYYLMQPSLQVSQGKLHSLVKPSVDYVCQLKFPSGNYPPCIGDNRDLLVHWCHGAPGVIYMLIQAYKVFREEKYLCDAYQCADVIWQYGLLKKGYGLCHGSAGNAYAFLTLYNLTQDMKYLYRACKFAEWCLEYGEHGCRTPDTPFSLFEGMAGTIYFLADLLVPTKARFPAFEL"}, "smiles": ["[Zn+2]", "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O"], "ccd_codes": ["ZN2", "GSH"]}, "7rrb__1__1.A__1.C": {"sequences": {"1.A": "MISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG"}, "smiles": ["O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3ccc(C4CC4)nc3)cc2)COC1"], "ccd_codes": ["6ZI"]}, "8eni__1__2.A__2.B": {"sequences": {"2.A": "MSKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKIDSVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKSLVGNQSSFFILSDEQTKGRGRFNRHWSSSKGQGLWMSVVLRPNVAFSMISKFNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDGIEAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQEIEKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYDGYLIVRDEAGESHRLISADIDFHHHHHH", "1.A": "MSKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKIDSVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKSLVGNQSSFFILSDEQTKGRGRFNRHWSSSKGQGLWMSVVLRPNVAFSMISKFNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDGIEAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQEIEKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYDGYLIVRDEAGESHRLISADIDFHHHHHH"}, "smiles": ["Cc1ccc2oc(=O)n(CCCCn3nnc(CCCCC[C@@H]4SCC5NC(=O)NC54)c3F)c2c1", "Cc1ccc2oc(=O)n(CCCCn3nnc(CCCCC[C@@H]4SCC5NC(=O)NC54)c3F)c2c1"], "ccd_codes": ["WNE", "WNE"]}, "8c6o__1__1.A__1.C": {"sequences": {"1.A": "MSSKYAVKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDICAKLEATPEQTKRFQVCVEAFFRGCGMEYGKEIAFPQFLDGWKQLATSELKKWARNEPTLIREWGDAVFDIFDKDGSGTITLDEWKAYGKISGISPSQEDCEATFRHCDLDNSGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP"}, "smiles": ["O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@@]1(Cc1ccc(O)cc1)OO"], "ccd_codes": ["CZH"]}, "8r41__1__1.A__1.E_1.F_1.G": {"sequences": {"1.A": "MGVKASQTGFVVLVLLQCCSAYKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEWNDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQLLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGAWRGTTGHHSPLFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSETGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKGNQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFCGQDLRFPLTNAIKDALAAT"}, "smiles": ["COCCN(CCc1ccc(Br)cc1)C1CCN(c2nccs2)CC1", "OCCO", "OCCO"], "ccd_codes": ["XUF", "EDO", "EDO"]}, "7f51__1__1.A__1.C": {"sequences": {"1.A": "TEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFRSPGTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSKFHYLLKLFQDKDVLKRVYTQNIDTLERQAGVKDDLIIEAHGSFAHCHCIGCGKVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSETWLNDSEWLREKITTSGKHPQQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNLETVGDFKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTAQ"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["BA7"]}, "7oed__1__1.A__1.C": {"sequences": {"1.A": "MGHHHHHHSSGRENLYFQGALTQSVGGDSSADRLFPPQWICCDIRYLDVSILGKFAVVMADPPWDIHMELPYGTLTDDEMRRLNIPVLQDDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIRTGRTGHWLNHGKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGTRKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGIISKPKNL", "1.B": "MLKGTQSLNPHNDYCQHFVDTGHRPQNFIRDVGLADRFEEYPKLRELIRLKDELIAKSNTPPMYLQADIEAFDIRELTPKFDVILLEPPLEEYYRETGITANEKCWTWDDIMKLEIDEIAAPRSFIFLWCGSGEGLDLGRVCLRKWGYRRCEDICWIKTNKNNPGKTKTLDPKAVFQRTKEHCLMGIKGTVKRSTDGDFIHANVDIDLIITEEPEIGNIEKPVEIFHIIEHFCLGRRRLHLFGRDSTIRPGWLTVGPTLTNSNYNAETYASYFSAPNSYLTGCTEEIERL"}, "smiles": ["CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2)ncn1"], "ccd_codes": ["VB5"]}, "7gm4__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1"], "ccd_codes": ["RGQ"]}, "7qty__1__1.A__1.C": {"sequences": {"1.A": "GPVKKWECEVISNDNKATFIKELKLRIPEGEVVPFRAGGYIQIECPPHKVAYADFDVPDEYRSDWDKFNLFRYVSEVKEPTLRAYSMANYPEEKGIIMLNVRIATPPPKIPDAPPGIMSSYIWSLKPGDKVTISGPFGEFFAKETDAEMVFIGGGAGMAPMRSHIFDQLKRLHSTRKISFWYGARSLREMFYDEEFEQLARDNPNFTFHVALSDPLPEDNWTGHTGFIHNVLYENYLRDHPAPEDCEFYMCGPPVMNAAVIKMLKDLGVEDENILLDDFGG"}, "smiles": ["Cc1ccccc1NC(=S)NCc1ccco1"], "ccd_codes": ["F0R"]}, "7gl1__1__1.A_1.B__1.D_1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1N(c2cncc3ccc(F)cc23)CC[C@]12COc1ccc(Cl)cc12"], "ccd_codes": ["DMS", "R3I"]}, "7r7l__1__1.A__1.C": {"sequences": {"1.A": "GAMADIMTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIE"}, "smiles": ["Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl"], "ccd_codes": ["3ED"]}, "8u97__1__1.A__1.B": {"sequences": {"1.A": "MAHHHHHHMTYTVALTGGIGSGKSTVADEFAHLGVTVIDADIIARQVVEPGTPALLAIAERFGPQMINDDGSLNRRRLRERIFAHSEDKAWLNALLHPLIQQETRRQMQASTSPYLLWVVPLLVENRLTDKADRILVVDVPKETQIERTIRRDGVSREHAEHILAAQATREQRLAAADDVIENMGSADAVASHVARLHDKYLMLASQAASQEKP"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP"]}, "8cbr__1__1.A_1.B_1.D__1.E": {"sequences": {"1.A": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.B": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.D": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.C": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE"}, "smiles": ["Cc1ccc(C2CC2)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O"], "ccd_codes": ["RWR"]}, "8fsi__1__1.A__1.B_1.C_1.D_1.F": {"sequences": {"1.A": "EVIGRIHSFESCGTVDGPGIRFITFFQGCLMRCLYCHNRDTWDTHGGKEVTVKDLMKEVVTYRHFMNASGGGVTASGGEAILQAEFVRDWFRECKKEGIHTCLDTNGFVRHYDPVIDELLEVTDLVMLDLKQMNDEIHKNLVGVSNHRTLRFAQYLAEKNVKVWIRYVVVPGWSDDDDSAHRLGEFTRDMGNVEKIELLPYHELGKHKWVAMGEEYKLDGVEPPRAETMRRVKGILEQYGHKVMF"}, "smiles": ["[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41", "C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "[K+]", "[K+]"], "ccd_codes": ["SF4", "SAM", "K", "K"]}, "7k4i__1__1.B__1.J_1.K_1.L": {"sequences": {"1.B": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.A": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK", "1.E": "MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK"}, "smiles": ["[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2SC[C@@]21CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2SC[C@@]21CCC[B-](O)(O)O", "[Mn+2]", "[Mn+2]", "O=C(O)[C@H]1NC[C@@H]2SC[C@@]21CCC[B-](O)(O)O"], "ccd_codes": ["MN", "MN", "VUY", "MN", "MN", "VUY", "MN", "MN", "VUY"]}, "7ubr__1__1.A_1.B__1.AA_1.V_1.Z": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCE", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGP", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["O=S(=O)([O-])[O-]", "[Mn+2]", "[H]/N=C(/N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["SO4", "MN", "MJX", "HSR-HSR"]}, "7qrk__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "OCC(O)CO", "Nc1ccccc1NC(=O)c1ccc(NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1"], "ccd_codes": ["ZN2", "CRY", "EMI"]}, "7r2y__1__1.A_1.C__1.G_1.H": {"sequences": {"1.A": "MAKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSRNVRSSGQPNTSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCSAWSHPQFEK", "1.C": "MAKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSRNVRSSGQPNTSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCSAWSHPQFEK", "1.B": "MAKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSRNVRSSGQPNTSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCSAWSHPQFEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Na+]"], "ccd_codes": ["ATP", "NA"]}, "7zz7__1__1.A_4.A__4.C": {"sequences": {"1.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "4.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "2.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH", "3.A": "MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH"}, "smiles": ["NCC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O", "NCC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["KGI", "KGI", "KGI", "KGI"]}, "7f06__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTLTHTITIGDVRRELPIVRVADDARIAFLKLYGDVELTVACARALAGRMPADVDVIVGPETGGILLAHELAEHSGRPYVIARKKLRPNMVKPLRVPVQSIGTPGQQELFLGEDDAALIKGRRVAVVDEVISSGGTLKALHELVAAAGGTVQQVLTVATEGERRPDVESLLHLPVYTD"}, "smiles": ["Nc1ncnc2c1ncn2[C@]1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["0TL"]}, "7w3p__1__1.A__1.C": {"sequences": {"1.A": "APYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS", "1.B": "KHKILHRLLQDSS"}, "smiles": ["CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1"], "ccd_codes": ["88K"]}, "7b3g__1__1.A__1.I": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=c1[nH]nc2ccc(Sc3ccccc3Cl)nn12"], "ccd_codes": ["SSQ"]}, "7wlw__1__1.A__1.I": {"sequences": {"1.A": "DERETWSGKVDFLLSVIGYAVGLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLISFYLNFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAALLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWADAATQVFFSLGPGLGSLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATSGPGLVFVVYPAAIATMPASTFWALIFFMMLATLGLDSQFGTVEAIITALSDEFPKIKRNRELFVAGLFSLYFVVGLASCTQGGFYFFHLLDRYAAGYSILVAVFFEAIAVSWIYGTNRFSEDIRDMIGFPPGRYWQVCWRFVAPIFLLFITVYLLIGYEPLTYADYVYPSWANALGWCIAGSSVVMIPAVAIFKLLSTPGSLRQRFTILTTPWRDQQ", "1.B": "ENVLTQSPAIMSTSPGEKVTMTCRASSSVGSSYLHWYQQKSGASPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSVEAEDAATYYCQQFSGYPLTFGSGTKLEMKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE", "1.C": "EVQLVESGGGLVKPGGSLKLSCAASGFTFSSYAMSWVRQSPEKRLEWVAEISSGGRYIYYSDTVTGRFTISRDNARNILHLEMSSLRSEDTAMYYCARGEVRQRGFDYWGQGTTLTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR"}, "smiles": ["CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"], "ccd_codes": ["Y01", "CLR"]}, "7gfl__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21"], "ccd_codes": ["OE6"]}, "8hrp__1__1.A_1.D__1.I_1.J": {"sequences": {"1.A": "MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDLTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKLLEHHHHHH", "1.D": "MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDLTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKLLEHHHHHH", "1.B": "MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDLTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKLLEHHHHHH", "1.C": "MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDLTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKLLEHHHHHH"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=C[C@H](O)COP(=O)(O)O"], "ccd_codes": ["NAD", "G3H"]}, "8ck9__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTGPEPTRTGNASRRRFLAGLGAAALTGAGAGMAAGEAVRPLLPDPGPATDPAAEERLRMAGQPADAAATPQPGITGRAPAFVHVLSFDLADTVRENTGTAREAAATVLRSWAELATRLHEDGPAEGTAATGLLPASLMVTVGLGGSLLQAIGAADRRPDALADLPEFSTDELRPRWCGGDLLLQIGAEDPMVLAAAADELVAASTRTTTVRWALRGFRHTAAAARNPDATPRNLMGQIDGTANPAQDHALFDRTVTAREARDPAHAWMDGGSYLVIRRIRMLLDEWRGLDVPARERVLGRRLDTGAPLGGRKETDPVVLTARDASGRPVIPEDAHVRLANPESNLGARMFRRGYSYDEGWRDDGVRDAGLLFMAWQGDPATGFVPVQRSLADRGDALNRYTRHEGSALFAVPAAARGRYPGQDLVEG", "2.A": "MTGPEPTRTGNASRRRFLAGLGAAALTGAGAGMAAGEAVRPLLPDPGPATDPAAEERLRMAGQPADAAATPQPGITGRAPAFVHVLSFDLADTVRENTGTAREAAATVLRSWAELATRLHEDGPAEGTAATGLLPASLMVTVGLGGSLLQAIGAADRRPDALADLPEFSTDELRPRWCGGDLLLQIGAEDPMVLAAAADELVAASTRTTTVRWALRGFRHTAAAARNPDATPRNLMGQIDGTANPAQDHALFDRTVTAREARDPAHAWMDGGSYLVIRRIRMLLDEWRGLDVPARERVLGRRLDTGAPLGGRKETDPVVLTARDASGRPVIPEDAHVRLANPESNLGARMFRRGYSYDEGWRDDGVRDAGLLFMAWQGDPATGFVPVQRSLADRGDALNRYTRHEGSALFAVPAAARGRYPGQDLVEG"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=[N+]([O-])[O-]", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=[N+]([O-])[O-]"], "ccd_codes": ["HEM", "NO3", "HEM", "NO3"]}, "8e9e__1__1.A_1.B__1.I_1.J_1.K": {"sequences": {"1.A": "MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIPASV", "1.B": "MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD"}, "smiles": ["CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O", "[Zn+2]", "CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1"], "ccd_codes": ["FPP", "ZN2", "XMY"]}, "7w6f__1__1.A_1.B__1.C": {"sequences": {"1.A": "GPGMAVKHLIVLKFKDEITEAQKEEFIKTYVNLVNIIPAMKDVYWGKDVTQKNKEEGYTHIVEVTFESVETIQDYIIHPAHVGFGDVYRSFWEKLLIFDYTPRK", "1.B": "GPGMAVKHLIVLKFKDEITEAQKEEFIKTYVNLVNIIPAMKDVYWGKDVTQKNKEEGYTHIVEVTFESVETIQDYIIHPAHVGFGDVYRSFWEKLLIFDYTPRK"}, "smiles": ["CCCCCCCCCc1cc(O)cc(O)c1C(=O)O"], "ccd_codes": ["8I6"]}, "8tc8__1__1.A__1.E_1.H_1.L": {"sequences": {"1.A": "MVLAELYVSDREGSDATGDGTKEKPFKTGLKALMTVGKEPFPTIYVDSQKENERWNVISKSQLKNIKKMWHREQMKSESREKKEAEDSLRREKNLEEAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP", "1.D": "MVLAELYVSDREGSDATGDGTKEKPFKTGLKALMTVGKEPFPTIYVDSQKENERWNVISKSQLKNIKKMWHREQMKSESREKKEAEDSLRREKNLEEAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP"}, "smiles": ["NC(=O)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCC(O)CO", "[Na+]", "OCC(O)CO", "[Na+]", "NC(=O)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["NSS", "CRY", "NA", "CRY", "NA", "NSS"]}, "7glw__1__1.A_1.B__1.E_1.J_1.K": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CS(C)=O", "C[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21"], "ccd_codes": ["DMS", "DMS", "RDK"]}, "7doy__1__1.A_1.B__1.E": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["HD9"]}, "8s8x__1__1.A__1.C_1.E_1.F_1.I": {"sequences": {"1.A": "SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENLYFQ", "1.B": "GAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ"}, "smiles": ["CO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)=O", "N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12", "[Mg+2]", "C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21"], "ccd_codes": ["U25-U25", "TO1", "MG", "GTA"]}, "5shk__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cc1cccc(Nc2ncc(-c3cccnc3)c3cccnc23)n1"], "ccd_codes": ["JH6"]}, "7n4z__1__1.A__1.F": {"sequences": {"1.A": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLTHDMCQSLIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETRQRARDMFPELRDLCYRSLLMVFMSDEYRAFGDGLFMALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ", "1.B": "MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLTHDMCQSLIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETRQRARDMFPELRDLCYRSLLMVFMSDEYRAFGDGLFMALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ"}, "smiles": ["COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C", "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C"], "ccd_codes": ["08N", "08N"]}, "7tp5__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDETVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCSc1ccc(C(=O)O)cc1"], "ccd_codes": ["HEM", "81M"]}, "8pq9__1__1.A__1.C": {"sequences": {"1.A": "GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH"}, "smiles": ["Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1"], "ccd_codes": ["9JI"]}, "8iqt__1__1.A__1.B": {"sequences": {"1.A": "DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSGDSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG"}, "smiles": ["C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H](F)CC(C)(C)O)CC[C@@H]12"], "ccd_codes": ["SV0"]}, "7fzs__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["Cc1nc2ccc(Cl)cc2c(Cc2ccccc2Cl)c1C(=O)O"], "ccd_codes": ["WHR"]}, "8gww__1__1.A__1.C": {"sequences": {"1.A": "MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL"}, "smiles": ["Cn1c(N2CCC(C)(CN)CC2)nn2ccc(-c3cccc(Cl)c3Cl)c2c1=O"], "ccd_codes": ["KID"]}, "7q8k__1__1.A__1.C_1.F_1.H": {"sequences": {"1.A": "LPKSVDWRKKGYVTPVKNQKQCGSSWAFSATGALEGQMFRKTGKLVSLSEQNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKYRPENSVAQDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSGIYFEPDCSSKNLDHGVLVVGYGFEGANSQNSKYWLVKNSWGPEWGSNGYVKIAKDKNNHCGIATAASYPNV"}, "smiles": ["CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C=O)CCCC[NH3+]", "C[C@H](O)CC(C)(C)O", "C[C@H](O)CC(C)(C)O"], "ccd_codes": ["LEU-LEU-LYS", "MPD", "MPD"]}, "8aev__1__1.A__1.G": {"sequences": {"1.A": "EGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGEXAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT", "1.B": "EGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGEXAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "O=C(C[n+]1ccccc1)NNCc1cc(C(O)O)nc(-c2ccccc2)n1"], "ccd_codes": ["HSR-HSR", "LWU"]}, "8g20__1__1.A__1.C_1.D_1.G": {"sequences": {"1.A": "SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR"}, "smiles": ["CCCCC(=O)N(CCCC)Cc1ccc(C(=O)NO)cc1", "OCCO", "[Zn+2]"], "ccd_codes": ["YJ5", "EDO", "ZN2"]}, "7nxu__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGHHHHHHHHHHSSGHIDDDDKHMEKSRPNLPQAVVGTGWTSKGQITVLDMHPGSGKTHRVLPELIRQCIDRRLRTLVLAPTRVVLKEMERALNGKRVRFHSPAVSDQQAGGAIVDVMCHATYVNRRLLPQGRQNWEVAIMDEAHWTDPHSIAARGHLYTLAKENKCALVLMTATPPGKSEPFPESNGAITSEERQIPDGEWRDGFDWITEYEGRTAWFVPSIAKGGAIARTLRQKGKSVICLNSKTFEKDYSRVRDEKPDFVVTTDISEMGANLDVSRVIDGRTNIKPEEVDGKVELTGTRRVTTASAAQRRGRVGRQDGRTDEYIYSGQCDDDDSGLVQWKEAQILLDNITTLRGPVATFYGPEQDKMPEVAGHFRLTEEKRKHFRHLLTHCDFTPWLAWHVAANVSSVTDRSWTWEGPEANAVDEASGDLVTFRSPNGAERTLRPVWKDARMFKEGRDIKEFVAYASGRR"}, "smiles": ["O=P([O-])([O-])[O-]", "[Mn+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["PO4", "MN", "ADP"]}, "8oha__1__1.B_1.C__1.EA_1.GA": {"sequences": {"1.B": "GAMTRIAINGFGRIGRLVFRAGIKDPNLEFVAINDLVTPDNLAYLLKYDSTHGRFQGTVEHTEKELIVDGKKILCVSERDPEKLPWKDLKVDYVIESTGLFTDRVGAEKHIKAGAKKVVISAPAKDKDIPTFVMGVNNEKYNPSNDHIVSNASCTTNCLAPIVKVVLDNWGIEEGLMTTIHATTATQPTVDGPSKKDFRGGRGAMQNIIPASTGAAKAVGLCIPEVNGKLTGMSFRVPTPDVSVVDLTVRTTKETSLKEISAKMKAASEGAMKGILGYTEDMVVSNDFVSSTLSSIFDMDACIELNSRFFKLVSWYDNEMGYSNRVLDLIRYMAKKG", "1.C": "GAMTRIAINGFGRIGRLVFRAGIKDPNLEFVAINDLVTPDNLAYLLKYDSTHGRFQGTVEHTEKELIVDGKKILCVSERDPEKLPWKDLKVDYVIESTGLFTDRVGAEKHIKAGAKKVVISAPAKDKDIPTFVMGVNNEKYNPSNDHIVSNASCTTNCLAPIVKVVLDNWGIEEGLMTTIHATTATQPTVDGPSKKDFRGGRGAMQNIIPASTGAAKAVGLCIPEVNGKLTGMSFRVPTPDVSVVDLTVRTTKETSLKEISAKMKAASEGAMKGILGYTEDMVVSNDFVSSTLSSIFDMDACIELNSRFFKLVSWYDNEMGYSNRVLDLIRYMAKKG", "1.A": "GAMTRIAINGFGRIGRLVFRAGIKDPNLEFVAINDLVTPDNLAYLLKYDSTHGRFQGTVEHTEKELIVDGKKILCVSERDPEKLPWKDLKVDYVIESTGLFTDRVGAEKHIKAGAKKVVISAPAKDKDIPTFVMGVNNEKYNPSNDHIVSNASCTTNCLAPIVKVVLDNWGIEEGLMTTIHATTATQPTVDGPSKKDFRGGRGAMQNIIPASTGAAKAVGLCIPEVNGKLTGMSFRVPTPDVSVVDLTVRTTKETSLKEISAKMKAASEGAMKGILGYTEDMVVSNDFVSSTLSSIFDMDACIELNSRFFKLVSWYDNEMGYSNRVLDLIRYMAKKG", "1.D": "GAMTRIAINGFGRIGRLVFRAGIKDPNLEFVAINDLVTPDNLAYLLKYDSTHGRFQGTVEHTEKELIVDGKKILCVSERDPEKLPWKDLKVDYVIESTGLFTDRVGAEKHIKAGAKKVVISAPAKDKDIPTFVMGVNNEKYNPSNDHIVSNASCTTNCLAPIVKVVLDNWGIEEGLMTTIHATTATQPTVDGPSKKDFRGGRGAMQNIIPASTGAAKAVGLCIPEVNGKLTGMSFRVPTPDVSVVDLTVRTTKETSLKEISAKMKAASEGAMKGILGYTEDMVVSNDFVSSTLSSIFDMDACIELNSRFFKLVSWYDNEMGYSNRVLDLIRYMAKKG"}, "smiles": ["O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "O=P([O-])([O-])[O-]", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["PO4", "NAD", "PO4", "NAD", "NAD"]}, "8gue__1__1.A__1.C_1.D": {"sequences": {"1.A": "MRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAXILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTGLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C"], "ccd_codes": ["HEM", "NRB"]}, "8cxs__1__1.A__1.L_1.N": {"sequences": {"1.A": "HMDDISQDNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVVNDLDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNINKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIRKWYELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKEEYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFRDNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI"}, "smiles": ["OCCO", "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["EDO", "MTA"]}, "7wmj__1__1.A__1.C": {"sequences": {"1.A": "EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED", "1.B": "ENALLRYLLDK"}, "smiles": ["COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4ccccc4)cc3C)cc12"], "ccd_codes": ["9IL"]}, "8bok__1__1.A__1.B": {"sequences": {"1.A": "GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG"}, "smiles": ["COc1cc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)cc(OC)c1"], "ccd_codes": ["R0X"]}, "7xek__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH", "2.A": "MGHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVALSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKEYFTNVFVDLEHHHHHH"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C(=O)O)CS2)c1O"], "ccd_codes": ["9YX"]}, "8dqs__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "COc1cc(CCNC(=O)c2[nH]c(-c3ccc(C(F)(F)F)cc3)nc(=O)c2O)ccn1"], "ccd_codes": ["MN", "MN", "T8I"]}, "7y9o__1__1.A__1.B_1.C": {"sequences": {"1.A": "GMNSAKQQNPIQKALLNGKNRQDPYDPFPWYEKMRKESPVYYDEDSKVWSVFLYDDVKRVISDKDFFSNQFPQLESGNTFAKTMLSMDPPKHTRIRSIVSKAFTPRIMKEWEPRIRVLTDELLGKARGRDEIDLVQDFSYPLPVMVISELLGVPSEHKEKFKEWSDLLVSLPKSAYEEDVMEWRTIRNKGEEDLSAFFENVIEEKRRNLGDDIISLLIQAEEDGDRLSPDELVPFCNLLLVAGNETTTNLISNMVYSILEKPGTFDELANQPDLIPQAVEEAVRFRAPAPFTSRIVQQDTAIRGVNLKKGEGVIAFLASANRDEAAFERAHEFDIHRHPNRHIGFGHGIHFCLGAPLARLETKIALEALLKQYSAMETISTEPMANSFMYGLKHFRLHVKEALLSS"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "c1c[nH+]c[nH]1"], "ccd_codes": ["HEM", "IMD"]}, "8bj8__1__1.A__1.C_1.D": {"sequences": {"1.A": "SRTVMERIEYEMHTPDPKADPDKLHFVQIDEAKCIGCDTCSQYCPTAAIFGEMGEPHSIPHIEACINCGQCLTHCPENAIYEAQSWVPEVEKKLKDGKVKCIAMPAPAVRYALGDAFGMPVGSVTTGKMLAALQKLGFAHCWDTEFTADVTIWEEGSEFVERLTKKSDMPLPQFTSACPGWQKYAETYYPELLPHFSTCKSPIGMNGALAKTYGAERMKYDPKQVYTVSIMPCIAKKYEGLRPELKSSGMRDIDATLTTRELAYMIKKAGIDFAKLPDGKRDSLMGESTGGATIFGVTGGVMEAALRFAYEAVTGKKPDSWDFKAVRGLDGIKEATVNVGGTDVKVAVVHGAKRFKQVCDDVKAGKSPYHFIEYMACPGGCVCGGGQPVMPGVLEA", "1.B": "VKQIKDYMLDRINGVYGADAKFPVRASQDNTQVKALYKSYLEKPLGHKSHDLLHTHWFDKSKGVKELTTAGKLPNPRASEFEGPYPYE"}, "smiles": ["N#[C-]->[Fe+]12(<-[C-]#[O+])C(=O)[Fe+]3(<-[C-]#N)(<-[C-]#N)(<-[C-]#[O+])[S]1CNC[S]23", "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41"], "ccd_codes": ["VHR", "SF4"]}, "7td8__1__1.A_1.B__1.AA_1.W": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPV", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQC", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O", "[Mg+2]", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["AGG", "MG", "HSR-HSR"]}, "7gi1__1__1.A_1.B__1.K_1.L_1.M_1.N": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CS(C)=O", "CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["DMS", "DMS", "PJ6", "DMS"]}, "8d9b__1__1.A__1.C_1.D": {"sequences": {"1.A": "SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR"}, "smiles": ["O=C(NO)c1c(F)c(F)cc(F)c1F", "[Zn+2]"], "ccd_codes": ["QI8", "ZN2"]}, "7tmz__1__1.A_1.B__1.V_1.Z": {"sequences": {"1.A": "LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV", "1.B": "GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQC", "1.G": "EVQLQQSGAELVKPGASVKLSCTASGFNIKDTYVHWVKQRPEQGLEWIGRIDPANGYTKYDPKFQGKATITADTSSNTAYLQLSSLTSEDTAVYYCVRPLYDYYAMDYWGQGTSVTVSSAKTTAPSVYPLAPVCTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR", "1.H": "DILMTQSPSSMSVSLGDTVSITCHASQGISSNIGWLQQKPGKSFMGLIYYGTNLVDGVPSRFSGSGSGADYSLTISSLDSEDFADYYCVQYAQLPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "[Mg+2]", "[H]/N=C(\\c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1"], "ccd_codes": ["HSR-HSR", "HSR", "MG", "I7R"]}, "7gkw__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "COC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "R0Q"]}, "8dvo__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "COc1cc(CCNC(=O)c2nc(Cc3ccccc3C(F)(F)F)[nH]c(=O)c2O)ccc1O"], "ccd_codes": ["MN", "MN", "U0I"]}, "7gk8__1__1.A_1.B__1.H": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["QUQ"]}, "7mu0__1__1.A__1.C_1.F": {"sequences": {"1.A": "MAEFIYTMKKVRKAHGDKVILDDVTLSFYPGAKIGVVGPNGAGKSSVLRIMAGLDKPNNGDAFLATGATVGILQQEPPLNEDKTVRGNVEEGMGDIKIKLDRFNEVAELMATDYTDELMEEMGRLQEELDHADAWDLDAQLEQAMDALRCPPADEPVTNLSGGERRRVALCKLLLSKPDLLLLDEPTNHLDAESVQWLEQHLASYPGAILAVTHDRYFLDNVAEWILELDRGRAYPYEGNYSTYLEKKAERLAVQGRKDAKLQKRLTEELAWVRSGAKARQAKSKARLQRYEEMAAEAEKTRKLDFEEIQIPVGPRLGNVVVEVDHLDKGYDGRALIKDLSFSLPRNGIVGVIGPNGVGKTTLFKTIVGLETPDSGSVKVGETVKLSYVDQARAGIDPRKTVWEVVSDGLDYIQVGQTEVPSRAYVSAFGFKGPDQQKPAGVLSGGERNRLNLALTLKQGGNLILLDEPTNDLDVETLGSLENALLNFPGCAVVISHDRWFLDRTCTHILAWEGDDDNEAKWFWFEGNFGAYEENKVERLGVDAARPHRVTHRKLTRG", "1.B": "MAEFIYTMKKVRKAHGDKVILDDVTLSFYPGAKIGVVGPNGAGKSSVLRIMAGLDKPNNGDAFLATGATVGILQQEPPLNEDKTVRGNVEEGMGDIKIKLDRFNEVAELMATDYTDELMEEMGRLQEELDHADAWDLDAQLEQAMDALRCPPADEPVTNLSGGERRRVALCKLLLSKPDLLLLDEPTNHLDAESVQWLEQHLASYPGAILAVTHDRYFLDNVAEWILELDRGRAYPYEGNYSTYLEKKAERLAVQGRKDAKLQKRLTEELAWVRSGAKARQAKSKARLQRYEEMAAEAEKTRKLDFEEIQIPVGPRLGNVVVEVDHLDKGYDGRALIKDLSFSLPRNGIVGVIGPNGVGKTTLFKTIVGLETPDSGSVKVGETVKLSYVDQARAGIDPRKTVWEVVSDGLDYIQVGQTEVPSRAYVSAFGFKGPDQQKPAGVLSGGERNRLNLALTLKQGGNLILLDEPTNDLDVETLGSLENALLNFPGCAVVISHDRWFLDRTCTHILAWEGDDDNEAKWFWFEGNFGAYEENKVERLGVDAARPHRVTHRKLTRG"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "ADP", "MG", "ADP", "MG"]}, "7r8t__1__1.A__1.B_1.C": {"sequences": {"1.A": "MISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCc1ccc(C(=O)O)cc1"], "ccd_codes": ["HEM", "EGM"]}, "7ue8__1__1.A_2.A__2.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(c2ccc(Cl)nn2)CC1"], "ccd_codes": ["Y92"]}, "7ma4__1__1.A_1.B__1.D": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1"], "ccd_codes": ["K2A"]}, "7t0f__1__1.A_1.B__1.C": {"sequences": {"1.A": "EVKLVESGGGLVQPGGSLRLACATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKAKGYTTEYSASVKGRFTISRDNSQSSLYLQMNTLRAEDSATYYCARDHDGYYERFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR", "1.B": "DIVMTQSPSSLAVSAGEKVTMNCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFALTISSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["CO[C@@H]1C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]1O"], "ccd_codes": ["K71"]}, "7ngj__1__1.A__1.B": {"sequences": {"1.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR", "2.A": "MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR"}, "smiles": ["CC1CCN(C(=O)NCc2ccccc2)CC1", "CC1CCN(C(=O)NCc2ccccc2)CC1"], "ccd_codes": ["UAT", "UAT"]}, "8ak8__1__1.A__1.C_1.F_1.L": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "OCCOCCOCCOCCOCCOCCO", "NC(=O)c1ccc(O)cc1"], "ccd_codes": ["AR6", "P2K", "HBD"]}, "7yzm__1__1.C_1.D__1.AA_1.FA_1.Z": {"sequences": {"1.C": "MFAGLDLGSTNSKLVIIKEDGSYTFKVVPTRYEPVKAGELLLKNTGEIRNLVVTGYGRVAFNRGKVVTEITCQARGCHELFPEVDYILDLGGQDAKIIKKDGQGRVVNFLMNDKCAAGTGRFLEIILTAIGDDYRDEDLINEENAVPINSMCTVFAESEVISLLARGTSKRAVIAGLFKTTAKRLAKFAESLGKPRKLIFTGGGAKYPALRLFLQKEMGVEVVVPPEPSVTAALGAALIARET", "1.D": "MFAGLDLGSTNSKLVIIKEDGSYTFKVVPTRYEPVKAGELLLKNTGEIRNLVVTGYGRVAFNRGKVVTEITCQARGCHELFPEVDYILDLGGQDAKIIKKDGQGRVVNFLMNDKCAAGTGRFLEIILTAIGDDYRDEDLINEENAVPINSMCTVFAESEVISLLARGTSKRAVIAGLFKTTAKRLAKFAESLGKPRKLIFTGGGAKYPALRLFLQKEMGVEVVVPPEPSVTAALGAALIARET", "1.A": "GMDNRELWKVLNVDLEKHDEFLAPVPAVYRELFLNRPNRPRAMAYFDAVVGDIHGIRVHELYNLKQEGKKVFATFCVYVPEEIINATGSACIGLCGGAQYTVPAGETVLPRNLCPLIKSAMGFKIERICPYFQVADYVVGETTCDGKKKAWEILNEYIPVYVMELPQKKEERDRKFWEEEIKDFAQFVEEKTGVKLNAENLRAGIEKINKKRKALKRLSDLRKHNPAPIHGLDVLLINQLAFFDDPERFATKVNELCDELEERVAKGEGVVSKDAPRILITGTPQPIPHWKIHALIEGAGGVVVGEETCIGERYFKDLVEPAADVEGMLKNIAARSLKVNCACFTPNTGRLEDILSMVQKLQVDGVIHYSLQFCQPYGVESYLVGRELERRNIPFLKLESDFSEEDQGQLKTRIEAFLEMIK", "1.B": "GMDNRELWKVLNVDLEKHDEFLAPVPAVYRELFLNRPNRPRAMAYFDAVVGDIHGIRVHELYNLKQEGKKVFATFCVYVPEEIINATGSACIGLCGGAQYTVPAGETVLPRNLCPLIKSAMGFKIERICPYFQVADYVVGETTCDGKKKAWEILNEYIPVYVMELPQKKEERDRKFWEEEIKDFAQFVEEKTGVKLNAENLRAGIEKINKKRKALKRLSDLRKHNPAPIHGLDVLLINQLAFFDDPERFATKVNELCDELEERVAKGEGVVSKDAPRILITGTPQPIPHWKIHALIEGAGGVVVGEETCIGERYFKDLVEPAADVEGMLKNIAARSLKVNCACFTPNTGRLEDILSMVQKLQVDGVIHYSLQFCQPYGVESYLVGRELERRNIPFLKLESDFSEEDQGQLKTRIEAFLEMIK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "C[C@@H](O)[C@@H](C)O", "[Mg+2]", "C[C@@H](O)[C@@H](C)O"], "ccd_codes": ["ANP", "BU3", "MG", "BU3"]}, "7elt__1__2.A__2.B": {"sequences": {"2.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH", "1.A": "MSTPTGSRRIFSGVQPTSDSLHLGNALGAVAQWVGLQDDHDAFFCVVDLHAITIPQDPEALRRRTLITAAQYLALGIDPGRATIFVQSQVPAHTQLAWVLGCFTGFGQASRMTQFKDKSARQGSEATTVGLFTYPVLQAADVLAYDTELVPVGEDQRQHLELARDVAQRFNSRFPGTLVVPDVLIPKMTAKIYDLQDPTSKMSKSAGTDAGLINLLDDPALSAKKIRSAVTDSERDIRYDPDVKPGVSNLLNIQSAVTGTDIDVLVDGYAGHGYGDLKKDTAEAVVEFVNPIQARVDELTADPAELEAVLAAGAQRAHDVASKTVQRVYDRLGFLLLEHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O"], "ccd_codes": ["TYM", "TYM"]}, "7ufe__1__1.A__1.C_1.F": {"sequences": {"1.A": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSAKNADNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH", "2.B": "MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSAKNADNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGAHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1)c1cccnc1", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "O=C(N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc1cccnc1)Cc1ccccc1)c1cccnc1"], "ccd_codes": ["HEM", "NXR", "HEM", "NXR"]}, "7my0__1__1.A__1.C_1.F_1.G": {"sequences": {"1.A": "MVAQQTRTDFDLAQYLQVKKGVVEAALDSSLAIARPEKIYEAMRYSLLAGGKRLRPILCITACELCGGDEALALPTACALEMIHTMSLIHDDLPSMDNDDFRRGKPTNHKVYGEDIAILAGDGLLAYAFEYVVTHTPQADPQALLQVIARLGRTVGAAGLVGGQVLDLESEGRTDITPETLTFIHTHKTGALLEASVLTGAILAGATGEQQQRLARYAQNIGLAFQVVDDILDITATQEELGKTAGKDVKAQKATYPSLLGLEASRAQAQSLIDQAIVALEPFGPSAEPLQAIAEYIVARKYLEHHHHHH", "1.B": "MVAQQTRTDFDLAQYLQVKKGVVEAALDSSLAIARPEKIYEAMRYSLLAGGKRLRPILCITACELCGGDEALALPTACALEMIHTMSLIHDDLPSMDNDDFRRGKPTNHKVYGEDIAILAGDGLLAYAFEYVVTHTPQADPQALLQVIARLGRTVGAAGLVGGQVLDLESEGRTDITPETLTFIHTHKTGALLEASVLTGAILAGATGEQQQRLARYAQNIGLAFQVVDDILDITATQEELGKTAGKDVKAQKATYPSLLGLEASRAQAQSLIDQAIVALEPFGPSAEPLQAIAEYIVARKYLEHHHHHH"}, "smiles": ["C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["IPE", "MG", "MG"]}, "7ugb__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASMAAAAAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS", "1.B": "XIRARRGLPRLAVSD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O"], "ccd_codes": ["ANP"]}, "7zig__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(NC(=O)CC[C@@H](N)C(=O)O)ccc3[nH]1)n2Cc1ccccc1", "[Fe+3]"], "ccd_codes": ["IVZ", "FE"]}, "8qic__1__1.B__1.F_1.J": {"sequences": {"1.B": "DHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE", "1.A": "DHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE"}, "smiles": ["O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cc3ccccc3)cc2)ccc1O", "[Zn+2]", "O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cc3ccccc3)cc2)ccc1O", "[Zn+2]"], "ccd_codes": ["VL0", "ZN2", "VL0", "ZN2"]}, "8qk5__1__1.A__1.D": {"sequences": {"1.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH", "2.A": "MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH"}, "smiles": ["Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CN5CC(CN)C5)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1", "Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CN5CC(CN)C5)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1"], "ccd_codes": ["VN6", "VN6"]}, "7t0e__1__1.A_1.B__1.C_1.CA_1.HB_1.IB": {"sequences": {"1.A": "MGSSHHHHHHSQDLMVTSTYIPMSQRRSWADVKPIMQDDGPNPVVPIMYSEEYKDAMDYFRAIAAKEEKSERALELTEIIVRMNPAHYTVWQYRFSLLTSLNKSLEDELRLMNEFAVQNLKSYQVWHHRLLLLDRISPQDPVSEIEYIHGSLLPDPKNYHTWAYLHWLYSHFSTLGRISEAQWGSELDWCNEMLRVDGRNNSAWGWRWYLRVSRPGAETSSRSLQDELIYILKSIHLIPHNVSAWNYLRGFLKHFSLPLVPILPAILPYTASKLNPDIETVEAFGFPMPSDPLPEDTPLPVPLALEYLADSFIEQNRVDDAAKVFEKLSSEYDQMRAGYWEFRRRECAE", "1.B": "MATEFTPSVYSLVSKPLPSNSRPSATLDEQAETEDLISQLFDLTADPNALVSEHGKRYSGLRKQEHTQFLASSFFQLPGKFVSLDASRPWLVFWTVHSLDLLGVALDQGTKDRVVSTLLHFLSPKGGFGGGPANSQIPHLLPTYASVCSLAIAGNDSSTGGWKDLAAARQSIYEFFMRCKRPDGGFVVCEGGEVDVRGTYCLLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSVVPSTSAFPTSEPSCRVSMAEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGGGFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVKKSRIEVFEEEKEGDWEDVPPIPPIFNRVALQEFTLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVSSNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGGEIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQEN"}, "smiles": ["OCCO", "[Zn+2]", "CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O", "CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1"], "ccd_codes": ["EDO", "ZN2", "FPP", "XOA"]}, "7gcs__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21"], "ccd_codes": ["LS0"]}, "8fgu__1__1.A_1.B__1.O_1.P_1.Q": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)F)cc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVA"]}, "7gkx__1__1.A_1.B__1.I": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COCCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1"], "ccd_codes": ["R1I"]}, "7pol__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGENLYFQGAMACSNEADSLTTSIDAPVTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTRSAGKYPVSVKINVDKAKKILNLPECDYINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD", "1.B": "MGSSHHHHHHSSGENLYFQGAMACSNEADSLTTSIDAPVTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTRSAGKYPVSVKINVDKAKKILNLPECDYINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD"}, "smiles": ["C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23", "C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23"], "ccd_codes": ["7X9", "7X9"]}, "8b80__1__1.A__1.F_1.G": {"sequences": {"1.A": "MEHRHLKPFPPEFLWGAASAAYQVEGAWNEDGKGLSVWDVFAKQPGRTFKGTNGDVAVDHYHRYQEDVALMAEMGLKAYRFSVSWSRVFPDGNGAVNEKGLDFYDRLIEELRNHGIEPIVTLYHWDVPQALMDAYGAWESRRIIDDFDRYAVTLFQRFGDRVKYWVTLNEQNIFISFGYRLGLHPPGVKDMKRMYEANHIANLANAKVIQSFRHYVPDGKIGPSFAYSPMYPYDSRPENVLAFENAEEFQNHWWMDVYAWGMYPQAAWNYLESQGLEPTVAPGDWELLQAAKPDFMGVNYYQTTTVEHNPPDGVGEGVMNTTGKKGTSTSSGIPGLFKTVRNPHVDTTNWDWAIDPVGLRIGLRRIANRYQLPILITENGLGEFDTLEPGDIVNDDYRIDYLRRHVQEIQRAITDGVDVLGYCAWSFTDLLSALNGYQKRYGFVYVNRDDESEKDLRRIKKKSFYWYQRVIETNGAEL", "1.B": "MEHRHLKPFPPEFLWGAASAAYQVEGAWNEDGKGLSVWDVFAKQPGRTFKGTNGDVAVDHYHRYQEDVALMAEMGLKAYRFSVSWSRVFPDGNGAVNEKGLDFYDRLIEELRNHGIEPIVTLYHWDVPQALMDAYGAWESRRIIDDFDRYAVTLFQRFGDRVKYWVTLNEQNIFISFGYRLGLHPPGVKDMKRMYEANHIANLANAKVIQSFRHYVPDGKIGPSFAYSPMYPYDSRPENVLAFENAEEFQNHWWMDVYAWGMYPQAAWNYLESQGLEPTVAPGDWELLQAAKPDFMGVNYYQTTTVEHNPPDGVGEGVMNTTGKKGTSTSSGIPGLFKTVRNPHVDTTNWDWAIDPVGLRIGLRRIANRYQLPILITENGLGEFDTLEPGDIVNDDYRIDYLRRHVQEIQRAITDGVDVLGYCAWSFTDLLSALNGYQKRYGFVYVNRDDESEKDLRRIKKKSFYWYQRVIETNGAEL"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O", "OCC(O)CO"], "ccd_codes": ["BGP", "CRY"]}, "7ugl__1__1.A__1.D": {"sequences": {"1.A": "KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG"}, "smiles": ["COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl"], "ccd_codes": ["2LO"]}, "7aiw__1__2.B__2.M": {"sequences": {"2.B": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF", "1.A": "MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF"}, "smiles": ["CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "COc1cc(CNC(=O)CCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)C[C@@H]3C2)ccc1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"], "ccd_codes": ["HSR", "HSR", "8U5", "HSR", "HSR"]}, "8ujy__1__1.B__1.D": {"sequences": {"1.B": "GTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC", "1.A": "GTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC"}, "smiles": ["[H]/N=c1\\n(C)ccn1Cc1cc2c(c(-c3ccc(F)cc3C)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O"], "ccd_codes": ["VV3"]}, "7rsp__1__1.A__1.C_1.D": {"sequences": {"1.A": "HHHHHHGENLYFQGSDHDLKPNAATRDQLNIIVSYPPTKQLTYEEQDLVWKFRYYLTNQEKALTKFLKCVNWDLPQEAKQALELLGKWKPMDVEDSLELLSSHYTNPTVRRYAVARLRQADDEDLLMYLLQLVQALKYENFDDIKNGLEPTKKDSQSSVSENVSNSGINSAEIDSSQIITSPLPSVSSPPPASKTKEVPDGENLEQDLCTFLISRACKNSTLANYLYWYVIVECEDQDTQQRDPKTHEMYLNVMRRFSQALLKGDKSVRVMRSLLAAQQTFVDRLVHLMKAVQRESGNRKKKNERLQALLGDNEKMNLSDVELIPLPLEPQVKIRGIIPETATLFKSALMPAQLFFKTEDGGKYPVIFKHGDDLRQDQLILQIISLMDKLLRKENLDLKLTPYKVLATSTKHGFMQFIQSVPVAEVLDTEGSIQNFFRKYAPSENGPNGISAEVMDTYVKSCAGYCVITYILGVGDRHLDNLLLTKTGKLFHIDFGYILGRDPKPLPPPMKLNKEMVEGMGGTQSEQYQEFRKQCYTAFLHLRRYSNLILNLFSLMVDANIPDIALEPDKTVKKVQDKFRLDLSDEEAVHYMQSLIDESVHALFAAVVEQIH"}, "smiles": ["OCC(O)CO", "CC(C)[C@@H]1CNC(=O)c2cc(N3CCOC[C@H]3C)nn21"], "ccd_codes": ["CRY", "7IK"]}, "7gga__1__1.A_2.A__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21", "CS(C)=O"], "ccd_codes": ["OSI", "DMS"]}, "8jdq__1__1.A__1.B_1.C": {"sequences": {"1.A": "WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CC(C)C[C@@H](O)C(=O)O"], "ccd_codes": ["FAD", "2RH"]}, "8twj__1__1.A__1.B_1.C_1.D_1.E": {"sequences": {"1.A": "AHMGCVSSKSTTVLSPQTSFNEASRTSFRALPGPSQRQLEVYDQCLIGAARWPDDSSKSNTPENRAYCQSMYNSIRSAGDEISRGGITSFEELWGRATEWRLSKLQRGEPLYSAFASERTSDTDAVTPLVKPYKSVLARVVDHEDAHDEIMQDNLFGDLNVKVYRQTAYLHGNVIPLNTFRVATDTEYLRDRVAHLRTELGAKALKQHLQRYNPDRIDHTNASYLPIIKDHLNDLYRQAISSDLSQAELISLIARTHWWAASAMPDQAGSAAKAEFAARAIASAHGIELPPFRNGNVSDIEAMLSGEEEFVEKYRSLLDSDCF"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH3+]C(CO)(CO)CO", "OCCO", "OCCO"], "ccd_codes": ["UDP", "TRS", "EDO", "EDO"]}, "8hyp__1__2.A__2.B_2.C": {"sequences": {"2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C"], "ccd_codes": ["CO", "T8U", "CO", "T8U"]}, "7p5f__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1"], "ccd_codes": ["5QZ"]}, "7kop__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER"}, "smiles": ["[Mn+2]", "[Mn+2]", "COc1cc(CCNC(=O)c2nc(-c3ccccc3F)[nH]c(=O)c2O)ccn1"], "ccd_codes": ["MN", "MN", "WTM"]}, "7nlv__1__1.A_1.C__1.G": {"sequences": {"1.A": "MAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS", "1.C": "MAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS", "1.B": "MAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS", "1.D": "MAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS"}, "smiles": ["O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1", "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1", "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1"], "ccd_codes": ["UJE", "UJE", "UJE"]}, "8r12__1__1.A_1.B__1.C": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["N#Cc1ccccc1CN1CCCN(C(=O)c2cncc(Cl)c2)CC1"], "ccd_codes": ["XH9"]}, "7mlo__1__1.A__1.C": {"sequences": {"1.A": "MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF"}, "smiles": ["Cc1cc(C)c(-c2ccc(C(=O)O)s2)c(C)c1"], "ccd_codes": ["ZJ7"]}, "7vqu__1__1.A__1.G_1.H": {"sequences": {"1.A": "GPLGSHMSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAM"}, "smiles": ["O=CCCc1cc(F)cc(F)c1OCc1cccnc1F", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["7UQ", "FAD"]}, "8p41__1__1.A__1.K_1.L": {"sequences": {"1.A": "ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ"}, "smiles": ["O=C(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)O", "O=C(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)O"], "ccd_codes": ["WYC", "WYC"]}, "7zkw__1__1.A_1.C__1.E": {"sequences": {"1.A": "MASWNSIPLEISYEIVGWIAFASWSISFYPQLILNFRRRSVVGLNFDFVMLNLTKHSSYMIYNVCLYFSPVIQKQYFDTYGDKEMIPVAANDVAFSIHAVVMTAVTLFQIFIYERGPQKVSRLAIGIVVVVWGFAAICFFIALPTHSWLWLISIFNSIQVFMTCVKYIPQAKMNFTRKSTVGWSIGNILLDFTGGLANYLQMVIQSIDQNSWKNFYGNMGKTLLSLISIFFDILFMFQHYVLYPEKKVSKSPETGEESNEPLIDSSHEHVGENLYFQ", "1.C": "QVQLVESGGGLVQAGGSLRLSCAASGFPVYRNRMHWYRQAPGKEREWVAAIESAGQETHYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCNVKDEGWYWQTYDYWGQGTQVTVSA"}, "smiles": ["N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O"], "ccd_codes": ["IYY"]}, "7s2k__1__2.B__2.H_2.I": {"sequences": {"2.B": "MNKSLIIFGIVNITSDSFSDGGRYLAPDAAIAQARKLMAEGADVIDLGPASSNPDAAPVSSDTEIARIAPVLDALKADGIPVSLDSYQPATQAYALSRGVAYLNDIRGFPDAAFYPQLAKSSAKLVVMHSVQDGQADRREAPAGDIMDHIAAFFDARIAALTGAGIKRNRLVLDPGMGFFLGAAPETSLSVLARFDELRLRFDLPVLLSVSRKSFLRALTGRGPGDVGAATLAAELAAAAGGADFIRTHEPRPLRDGLAVLAALKETARIR", "1.A": "MNKSLIIFGIVNITSDSFSDGGRYLAPDAAIAQARKLMAEGADVIDLGPASSNPDAAPVSSDTEIARIAPVLDALKADGIPVSLDSYQPATQAYALSRGVAYLNDIRGFPDAAFYPQLAKSSAKLVVMHSVQDGQADRREAPAGDIMDHIAAFFDARIAALTGAGIKRNRLVLDPGMGFFLGAAPETSLSVLARFDELRLRFDLPVLLSVSRKSFLRALTGRGPGDVGAATLAAELAAAAGGADFIRTHEPRPLRDGLAVLAALKETARIR"}, "smiles": ["Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2", "Nc1ccc(C(=O)O)cc1"], "ccd_codes": ["78H", "PAB"]}, "7u2p__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "SMSLISKEELIKLAYSIRPRENEYKTILTNLDEYNKLTTNNNENKYLQLKKLNESIDVFMNKYKTSSRNRALSNLKKDILKEVILIKNSNTSPVEKNLHFVWIGGEVSDIALEYIKQWADINAEYNIKLWYDSEAFLVNTLKKAIVESSTTEALQLLEEEIQNPQFDNMKFYKKRMEFIYDRQKRFINYYASQINKPTVPTIDDIIKSHLVSEYNRDETVLESYRTNSLRKINSNHGIDIRANSLFTEQELLNIYSQELLNRGNLAAASDIVRLLALKNFGGVYLDVDMLPGIHSDLFKTISRPSSIGLDRWEMIKLEAIMKYKKYINNYTSENFDKLDQQLKDNFKLIIESKSEKSEIFSKLENLNVSDLEIKIAFALGSVINQALISKQGSYLTNLVIEQVKNRYQFLNQHLNPAIESDNNFTDTTKIFHDSLFNSATAENSMFLTKIAPYLQVGFMPEARSTISLSGPGAYASAYYDFINLQENTIEKTLKASDLIEFKFPENNLSQLTEQEINSLWSFDQASAKYQFEKYVRDYTGGSL", "1.B": "GPLGSMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPNVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]"], "ccd_codes": ["UPG", "MN"]}, "8cta__1__1.A_1.B_1.D__1.Q": {"sequences": {"1.A": "GHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQT", "1.B": "GHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQT", "1.D": "GIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDY", "1.C": "GIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDY"}, "smiles": ["Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O", "Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O"], "ccd_codes": ["L3D", "L3D"]}, "8odp__1__1.A_1.B__1.I_1.J_1.K_1.L": {"sequences": {"1.A": "GAMSRSYNDELQFLEKINKNCWRIKKGFVPNMQVEGVFYVNDALEKLMFEELRNACRGGGVGGFLPAMKQIGNVAALPGIVHRSIGLPDVHSGYGFAIGNMAAFDMNDPEAVVSPGGVGFDINCGVRLLRTNLDESDVQPVKEQLAQAMFDHIPVGVGSKGVIPMNAKDLEEALEMGVDWSLREGYAWAEDKEHCEEYGRMLQADPNKVSARAKKRGLPQLGTLGAGNHYAEIQVVDEIFNEYAAKKMGIDHKGQVCVMIHSGSRGLGHQVATDALVAMEKAMKRDKIIVNDRQLACARIASPEGQDYLKGMAAAGNYAWVNRSSMTFLTRQAFAKVFNTTPDDLDLHVIYDVSHNIAKVEQHVVDGKERTLLVHRKGSTRAFPPHHPLIAVDYQLTGQPVLIGGTMGTCSYVLTGTEQGMTETFGTTCHGAGRALSRAKSRRNLDFQDVLDKLADMGIAIRVASPKLVMEEAPESYKNVTDVVNTCHDAGISKKAIKLRPIAVIKG", "1.B": "GSHMMKGGSRVSNPAVMAQEEEDVRDYNLTEEQKAIKAKYPPVNRKYEYLDHTADVQLHAWGDTLEEAFEQCAMAMFGYMTDTGTVEPLQTVEVETQGDDLQSLLFHFLDEWLYKFSADEFFIPREVKVLSIDQRNFKLRSIGWGEEFSLSKHPQGTEVKAITYSAMQVYNEENPEVFVIIDI"}, "smiles": ["[Mn+2]", "[Mn+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]"], "ccd_codes": ["MN", "MN", "G2P", "MN"]}, "7te8__1__1.A_1.B__1.E": {"sequences": {"1.A": "SEVQLQASGGGFVQPGGSLRLSCAASGSTSRQYDMGWFRQAPGKEREFVSAISSNQDQPPYYADSVKGRFTISRDNSKNTVYLQMNSLRAEDTATYYCAFKQHHANGAYWGQGTQVTVSS", "1.B": "SEVQLQASGGGFVQPGGSLRLSCAASGTTYGQTNMGWFRQAPGKEREFVSAISGLQGRDLYYADSVKGRFTISRDNSKNTVYLQMNSLRAEDTATYYCAFHDFLRMWEYWGQGTQVTVSS"}, "smiles": ["C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O"], "ccd_codes": ["P0T"]}, "8qk9__1__1.A__1.D": {"sequences": {"1.A": "MATLFIADLHLCVEEPAITAGFLRFLAEEARKADALYILGDLFEAWIGDDDPNPLHRQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQMLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQPAFRVVLGAWHTEGSMVKVTADDVELIHFPFHHHHHH"}, "smiles": ["CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O"], "ccd_codes": ["VQ9"]}, "6zfz__1__1.A__1.B": {"sequences": {"1.A": "METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYTFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHHHHHHHHHH"}, "smiles": ["CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1"], "ccd_codes": ["QJT"]}, "7eue__1__1.B__1.F": {"sequences": {"1.B": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL", "1.A": "MTVQDKAAGSDAEIVTALPVPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSKLVGKPVAAPHVHEVDELYFLVSPEPGQARIEVHLDGVRHELVSPAVMRIPAGSEHCFLTLEATVGSYCFGILVGDRL"}, "smiles": ["O=C(O)C(=O)Cc1c[nH]c2ccccc12"], "ccd_codes": ["3IO"]}, "7ftv__1__1.A__1.C": {"sequences": {"1.A": "GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF"}, "smiles": ["O=C(NCc1ccc2ncccc2c1)c1cc(Br)ccc1O"], "ccd_codes": ["YP3"]}, "7ge2__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12"], "ccd_codes": ["N4L"]}, "7y4a__1__1.A__1.I_1.J_1.K": {"sequences": {"1.A": "GSFTSSGMQSIKCVVVGDGAVGKTCLLICYTTNAFPKEYIPTVFDNYSAQSAVDGRTVNLNLWDTAGQEEYDRLRTLSYPQTNVFVICFSIASPPSYENVRHKWHPEVCHHCPDVPILLVGTKKDLRAQPDTLRRLKEQGQAPITPQQGQALAKQIHAVRYLECSALQQDGVKEVFAEAVRAVLNPTPIKR", "1.B": "GMPPPADIVKVAIEWPGAYPKLMEIDQKKPLSAIIKEVCDGWSLANHEYFALQHADSSNFYITEKNRNEIKNGTILRLTTSPA"}, "smiles": ["[Mg+2]", "O=P([O-])([O-])[O-]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["MG", "PO4", "GDP"]}, "7qh1__1__1.A__1.E_1.F": {"sequences": {"1.A": "AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL"}, "smiles": ["[Zn+2]", "COc1cc2sc(CNC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO"], "ccd_codes": ["ZN2", "CI8"]}, "7fys__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C1NC(=O)[C@@]2(C=C(c3ccc(O)cc3)SCC2)S1"], "ccd_codes": ["W9K"]}, "7y4g__1__2.A__2.D": {"sequences": {"2.A": "QKALDLKDITSGRFRPENIQGVIPMPDGEHYTQMSADGTQIIKYSFRTGEKVEVIFDVNQARECDFKNFDSYQFSPDGDKLLIATRTTPIYRHSYTAVHYIYPLKRNDKGVTTNNIIERLSDGGPQQVPVFSPDGTMIAFVRDNNIFLVKLLYGNSESQVTEDGKQNSVLNGIPDWVYEEEFGFNRALEFSADNTMIAFIRFDESEVPSYSFPMFAGEAPQITPLKDYPGEYTYKYPKAGYPNSKVEVRTYDIKSHVTRTMKLPIDADGYIPRIRFTKDASKLAVMTLNRHQDRFDLYFADPRSTLCKLVLRDESPYYIKENVFDNIKFYPETFSLLSERDGFSHLYWYSMGGNLIKKVTNGKYEVKDFLGYDEADGSFYYTSNEESPLRKAVYKIDKKGKKLKLSQREGTNTPLFSQSMKYYMNKFSNLDTPMLVTLNDNTGKTLKTLINNDQLKQTLSGYAIPQKEFFTFQTTDGVTLNGWMMKPANFSTSKKYPVLMYQYSGPGSQQVLDTWGISWETYMASLGYIVVCVDGRGTGGRGEAFEKCTYLKIGVKEAKDQVETALYLGKQPYVDKDRIGIWGWSYGGYMTLMSMSEGTPVFKAGVAVAAPTDWRFYDTIYTERFMRTPKENAEGYKESSAFTRADKLHGNLLLVHGMADDNVHFQNCAEYAEHLVQLGKQFDMQVYTNRNHGIYGGNTRQHLYTRLTNFFLNNL", "1.A": "QKALDLKDITSGRFRPENIQGVIPMPDGEHYTQMSADGTQIIKYSFRTGEKVEVIFDVNQARECDFKNFDSYQFSPDGDKLLIATRTTPIYRHSYTAVHYIYPLKRNDKGVTTNNIIERLSDGGPQQVPVFSPDGTMIAFVRDNNIFLVKLLYGNSESQVTEDGKQNSVLNGIPDWVYEEEFGFNRALEFSADNTMIAFIRFDESEVPSYSFPMFAGEAPQITPLKDYPGEYTYKYPKAGYPNSKVEVRTYDIKSHVTRTMKLPIDADGYIPRIRFTKDASKLAVMTLNRHQDRFDLYFADPRSTLCKLVLRDESPYYIKENVFDNIKFYPETFSLLSERDGFSHLYWYSMGGNLIKKVTNGKYEVKDFLGYDEADGSFYYTSNEESPLRKAVYKIDKKGKKLKLSQREGTNTPLFSQSMKYYMNKFSNLDTPMLVTLNDNTGKTLKTLINNDQLKQTLSGYAIPQKEFFTFQTTDGVTLNGWMMKPANFSTSKKYPVLMYQYSGPGSQQVLDTWGISWETYMASLGYIVVCVDGRGTGGRGEAFEKCTYLKIGVKEAKDQVETALYLGKQPYVDKDRIGIWGWSYGGYMTLMSMSEGTPVFKAGVAVAAPTDWRFYDTIYTERFMRTPKENAEGYKESSAFTRADKLHGNLLLVHGMADDNVHFQNCAEYAEHLVQLGKQFDMQVYTNRNHGIYGGNTRQHLYTRLTNFFLNNL"}, "smiles": ["N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F", "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F"], "ccd_codes": ["715", "715"]}, "8p3e__1__1.B__1.F": {"sequences": {"1.B": "ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ", "1.A": "ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ", "2.A": "ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ", "2.B": "ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1"], "ccd_codes": ["HSR-HSR", "WSI", "HSR-HSR", "WSI"]}, "7zzu__1__1.A__1.M_1.P": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["[Zn+2]", "N#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN2)CC1"], "ccd_codes": ["ZN2", "KKI"]}, "7en9__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@@H]2c2ccccc2)C1"], "ccd_codes": ["J7O"]}, "5sgh__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1cc(-c2ccccc2)nc1COc1nc(N2CCOCC2)c2cnn(C)c2n1"], "ccd_codes": ["IX5"]}, "7usg__1__1.A__1.B": {"sequences": {"1.A": "GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD"}, "smiles": ["O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12"], "ccd_codes": ["O6O"]}, "7q7i__1__1.A__1.B": {"sequences": {"1.A": "MHHHHHHDYKDDDDKENLYFQGRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG"}, "smiles": ["COc1cc(-c2ccc(O)cc2)cc2cnc(Nc3cnn(C)c3)nc12"], "ccd_codes": ["9I8"]}, "7gjc__1__1.A_1.B__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12"], "ccd_codes": ["QM3"]}, "7yxl__1__1.A__1.C_1.E": {"sequences": {"1.A": "GSHMASMSEVERALDVLLQEAEELCIGSSVVELDRIPTALEFCREFYSKNQPVVIRKALNWPAIGKWTPKYLIEALGDRSVDVAITPNGYADGLATQNGQEYFVLPLETKMKLSEVVRRLDDPTGAVHYIQKQNSNLSVDLPELAADLRVSDLDFAQQSFNKPPDAVNFWLGDERAVTSMHKDPYENVYCVISGHKDFVLIPPHQLSCVPRGIYPTGVYKTSDSGQFYIEPLRDEEGSDQFTEWVSVDPLSPDLAKYPEYARAKPLKVRVHAGDILYLPNYWFHHVSQSHKCIAVNFWYDLDYDSRYCYYRMLEQMTSARSG", "1.B": "GSHMASMSEVERALDVLLQEAEELCIGSSVVELDRIPTALEFCREFYSKNQPVVIRKALNWPAIGKWTPKYLIEALGDRSVDVAITPNGYADGLATQNGQEYFVLPLETKMKLSEVVRRLDDPTGAVHYIQKQNSNLSVDLPELAADLRVSDLDFAQQSFNKPPDAVNFWLGDERAVTSMHKDPYENVYCVISGHKDFVLIPPHQLSCVPRGIYPTGVYKTSDSGQFYIEPLRDEEGSDQFTEWVSVDPLSPDLAKYPEYARAKPLKVRVHAGDILYLPNYWFHHVSQSHKCIAVNFWYDLDYDSRYCYYRMLEQMTSARSG"}, "smiles": ["[Mn+2]", "O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O"], "ccd_codes": ["MN", "NDF"]}, "8swu__1__1.A_1.B__1.D_1.E": {"sequences": {"1.A": "SMDLSNKIKAAAEYIKGKSKYNPTIGLILGSGLGAIADQIEDAEYFPYNEIPNFPVSTVEGHAGRLVIGKFQGKEVVAMQGRFHYYEGYSMQEVTCPVRVMRLLGVETLVVTNAAGAVNKDYTPGDLMIISDHLNLSGSNPLIGKNLNEFGTRFPDMSNAYDKDLRAQVKDIAKNLGIEVREGVYAMFSGPTYETPAEVRMARILGADAVGMSTVPEVIIANHSGMKVIGVSCMTNMAAGILEQPLNHEEVMETSAKVRKTFIELMTNIIKEI", "1.B": "SMDLSNKIKAAAEYIKGKSKYNPTIGLILGSGLGAIADQIEDAEYFPYNEIPNFPVSTVEGHAGRLVIGKFQGKEVVAMQGRFHYYEGYSMQEVTCPVRVMRLLGVETLVVTNAAGAVNKDYTPGDLMIISDHLNLSGSNPLIGKNLNEFGTRFPDMSNAYDKDLRAQVKDIAKNLGIEVREGVYAMFSGPTYETPAEVRMARILGADAVGMSTVPEVIIANHSGMKVIGVSCMTNMAAGILEQPLNHEEVMETSAKVRKTFIELMTNIIKEI", "1.C": "SMDLSNKIKAAAEYIKGKSKYNPTIGLILGSGLGAIADQIEDAEYFPYNEIPNFPVSTVEGHAGRLVIGKFQGKEVVAMQGRFHYYEGYSMQEVTCPVRVMRLLGVETLVVTNAAGAVNKDYTPGDLMIISDHLNLSGSNPLIGKNLNEFGTRFPDMSNAYDKDLRAQVKDIAKNLGIEVREGVYAMFSGPTYETPAEVRMARILGADAVGMSTVPEVIIANHSGMKVIGVSCMTNMAAGILEQPLNHEEVMETSAKVRKTFIELMTNIIKEI"}, "smiles": ["O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]", "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", "O=S(=O)([O-])[O-]"], "ccd_codes": ["IMH", "SO4", "IMH", "SO4", "IMH", "SO4"]}, "7x69__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG", "2.A": "GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG"}, "smiles": ["[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(CCCCc1ccccc1)c(=O)n2C", "[Co+2]", "Cc1c(C(=O)C2=C(O)CCCC2=O)ccc2c1c(=O)n(CCCCc1ccccc1)c(=O)n2C"], "ccd_codes": ["CO", "9ZO", "CO", "9ZO"]}, "7dmc__1__1.A__1.B_1.E_1.F": {"sequences": {"1.A": "EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK"}, "smiles": ["OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["H9F", "MG", "MG"]}, "8b08__1__1.B__1.E": {"sequences": {"1.B": "MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI", "1.A": "HMERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA"}, "smiles": ["Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O"], "ccd_codes": ["PLS"]}, "8w78__1__1.C__1.K_1.L": {"sequences": {"1.C": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.A": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.B": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK", "1.D": "GDYDLVVVGGGIVGAASAREIVLRHPSLKVAVLEKECKLAKHQSGHNSGVIHAGIYYKPGTLKARLCVEGMHLAYAYLDEKKIPYKKTGKLIVATDEKEVKLLKDLEKRGIANNVPDLRMIEGSEIQEIEPYCQGVMALHSPHTGIVDWGLVTEHYGQDFKQCGGDIYLDFNVSKFTETKEGTDYPVTIHGAKPGQTVRTKNVLTCGGLQSDLLAEKTGCPRDPRIVPFRGEYLLLTKEKQHMVKGNIYPVPDPRFPFLGVHFTPRMDGSIWLGPNAVLALKREGYTWGDINLFELFDALRYPGFVKMASKYIGFGLSEMSKSWFINLQIKALQKYIPDITEYDIQRGPAGVRAQAMDLDGNLVDDFVFDRGQGSGALAKRVLHCRNAPSPGATSSLAIAKMIADKIENEFSIGK"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "O=C(O)CCC(=O)C(=O)O"], "ccd_codes": ["FAD", "AKG"]}, "7l1j__1__1.A_1.B__1.E_1.G": {"sequences": {"1.A": "HHHHHHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG", "1.B": "HHHHHHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG"}, "smiles": ["O=C(O)C(C(=O)O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2nnn[nH]2)cc1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["XES", "SO4"]}, "8rkq__1__1.A__1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMTGAGLRWKHTSSLKVANEPVLAFTQGSPERDALQKALKDLKGRMEAIPCVVGDEEVWTSDVQYQVSPFNHGHKVAKFCYADKSLLNKAIEAALAARKEWDLKPIADRAQIFLKAADMLSGPRRAEILAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKYAVELEGQQPISVPPSTNSTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVVLWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPLFGDTVTSSEHLCGINFTGSVPTFKHLWKQVAQNLDRFHTFPRLAGECGGKNFHFVHRSADVESVVSGTLRSAFEYGGQKCSACSRLYVPHSLWPQIKGRLLEEHSRIKVGDPAEDFGTFFSAVIDAKSFARIKKWLEHARSSPSLTILAGGKCDDSVGYFVEPCIVESKDPQEPIMKEEIFGPVLSVYVYPDDKYKETLQLVDSTTSYGLTGAVFSQDKDVVQEATKVLRNAAGNFYINDKSTGSIVGQQPFGGARASGTNDKPGGPHYILRWTSPQVIKETHKPLGDWSYAYMQ", "1.B": "MGSSHHHHHHSSGLVPRGSHMTGAGLRWKHTSSLKVANEPVLAFTQGSPERDALQKALKDLKGRMEAIPCVVGDEEVWTSDVQYQVSPFNHGHKVAKFCYADKSLLNKAIEAALAARKEWDLKPIADRAQIFLKAADMLSGPRRAEILAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKYAVELEGQQPISVPPSTNSTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVVLWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPLFGDTVTSSEHLCGINFTGSVPTFKHLWKQVAQNLDRFHTFPRLAGECGGKNFHFVHRSADVESVVSGTLRSAFEYGGQKCSACSRLYVPHSLWPQIKGRLLEEHSRIKVGDPAEDFGTFFSAVIDAKSFARIKKWLEHARSSPSLTILAGGKCDDSVGYFVEPCIVESKDPQEPIMKEEIFGPVLSVYVYPDDKYKETLQLVDSTTSYGLTGAVFSQDKDVVQEATKVLRNAAGNFYINDKSTGSIVGQQPFGGARASGTNDKPGGPHYILRWTSPQVIKETHKPLGDWSYAYMQ"}, "smiles": ["O=P(O)(O)Oc1c2c(c(OP(=O)(O)O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21"], "ccd_codes": ["9SZ"]}, "7dia__1__1.A__1.D_1.E_1.G": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDKTNNHNNNHSNNQSSENNGYSNGSHSSDLSLENPTDYFVLLIINNLLIHTPESVLYKALTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKDNMDVFLKKYVLKNDKHNTNNNNNNNNNMDYSFTETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKINGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAENDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYFEENDKYINDMQNKVNDPTVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVIITTKEKANEYIANVDGEFKKVLIE"}, "smiles": ["CC(=O)[O-]", "O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1", "OCCO"], "ccd_codes": ["ACT", "YMZ", "EDO"]}, "8f5v__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "TDAAAQELLRDAFTRLIEHVDELTDGLTDQLASYRPTPSANSIAWLLWHSARVQDIQVAHVAGVEEVWTRDGWVDRFGLDLPRHDTGYGHRPEDVAKVRAPADLLSGYYHAVHKLTLEYIAGMTADELSRVVDTSWNPPVTVSARLVSIVDDCAQHLGQAAYLRGIA", "1.B": "TDAAAQELLRDAFTRLIEHVDELTDGLTDQLASYRPTPSANSIAWLLWHSARVQDIQVAHVAGVEEVWTRDGWVDRFGLDLPRHDTGYGHRPEDVAKVRAPADLLSGYYHAVHKLTLEYIAGMTADELSRVVDTSWNPPVTVSARLVSIVDDCAQHLGQAAYLRGIA"}, "smiles": ["CC(=O)N[C@@H](CS)C(=O)N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O", "[Zn+2]"], "ccd_codes": ["XGZ", "ZN2"]}, "7ge9__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccncc1NC(=O)Cc1cccc(Br)c1"], "ccd_codes": ["NB6"]}, "6zg9__1__1.A__1.B": {"sequences": {"1.A": "METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYTFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHHHHHHHHHH"}, "smiles": ["Cc1cc(F)c2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1"], "ccd_codes": ["QK2"]}, "8jjk__1__1.A__1.B_1.F_1.G_1.H": {"sequences": {"1.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH", "2.A": "MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Fe+3]", "[Fe+3]", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Fe+3]", "[Fe+3]", "[Mg+2]"], "ccd_codes": ["ADP", "FE", "FE", "MG", "ADP", "FE", "FE", "MG"]}, "8b25__1__1.A_1.B__1.J": {"sequences": {"1.A": "MAGKSPEEEHPVKAYGWAVKDRTTGILSPFKFSRRATGDNDIRIKILYCGICHTDLTSVKNEYEFLSYPLVPGMEIVGIATEVGSKVTKIKVGEKVAVAAYLGTCGKCYNCVNDLENYCPEVIIGYGTPYHDGTINYGGLSNETVVNERFVLRFPEKLSPAGGAPLLSAGITAYSAMRNHGLDKPGIHLGVVGLGGLGHLAVKFAKAFGVRVTVISTTPSKKDEAINNLGADAFLFSRDDKQMRAAIGTFDAIIDTLAVVHPIAPLLDLLRSHGKLVLVGAPSKPLELPTIPLLSGGKSLIGSAAGNVKQTQEMLDFAAEHDITANIEVIPIDYINTAMERLDKGDIRFRFVVDIENTLTPPPEP", "1.B": "MAGKSPEEEHPVKAYGWAVKDRTTGILSPFKFSRRATGDNDIRIKILYCGICHTDLTSVKNEYEFLSYPLVPGMEIVGIATEVGSKVTKIKVGEKVAVAAYLGTCGKCYNCVNDLENYCPEVIIGYGTPYHDGTINYGGLSNETVVNERFVLRFPEKLSPAGGAPLLSAGITAYSAMRNHGLDKPGIHLGVVGLGGLGHLAVKFAKAFGVRVTVISTTPSKKDEAINNLGADAFLFSRDDKQMRAAIGTFDAIIDTLAVVHPIAPLLDLLRSHGKLVLVGAPSKPLELPTIPLLSGGKSLIGSAAGNVKQTQEMLDFAAEHDITANIEVIPIDYINTAMERLDKGDIRFRFVVDIENTLTPPPEP"}, "smiles": ["CC=C1C[N@@H+]2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2"], "ccd_codes": ["OSO"]}, "7sez__1__1.A__1.B": {"sequences": {"1.A": "MGITMDEEVIFETPRELISIKRIKDIPRSKDTHVFAACITSDGYPLIGARRTSFAFQAILSQQNSDSIFRVSTKLLRFMYYNELREIFRRLRKGSINNIDPHFEELILLGGKLDKKESIKDCLRRELKEESDERITVKEFGNVILKLTTRDKLFNKVYIGYCMACFINQSLEDLSHTSIYNVEIRKIKSLNDCINDDKYEYLSYIYNMLVNSKLEHHHHHH"}, "smiles": ["C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21"], "ccd_codes": ["M7G"]}, "8gem__1__1.A__1.B": {"sequences": {"1.A": "MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH"}, "smiles": ["CCN(CCn1cccn1)Cc1nc(C2(c3ccc(C)cc3)CCCC2)no1"], "ccd_codes": ["ZDF"]}, "7nsn__1__1.A__1.J": {"sequences": {"1.A": "MKKRAIQKIISSIVSLAVLTSVPVMQKPSVLAASSDSTSASKTDFFSSFEKSDLQLTWTNTVETDANGKKMSSGIDGNVKRDLILGDITDKVVQVTASANNPPNEIDSKLIDGDPTTKWLAFEPTANIVLKLAEPVAVVKYALTSANDAKGRDPKNWTLYGSLDGTNWTAVDTREGEDFKDRFQRNMYDLKNTTKYLYYKLDITKNAGDSITQLAEISLSDGIEVPAPPPGDMKSLIGKGPTSSYTAKTNVGWTGLGALNYSGTHLSDGRAYSYNKLYDVDILVTPATELSYFIAPEFTDKNHNDYSSTYVSVDLAFSDGTYLHDLKAVDQYGVGLNPKDQGDSKYLYVNQWNTIKSTIGSVAAGKTIKRILVAYDNPKGPGAFRGSIDDIKIDGKPVQKAFGSPIDYVNILRGTQSNGSFSRGNNFPAVAIPHGFNFWTPTTNAGSSWIYQYHESNSVNNLPQIQAFSVSHEPSPWMGDRQTFQVMPSASTAATPNANRDSRALEFNHANEIAQPHYYSVKFENGIRTEMTPTDHAAMFKFTFTGATSNLIFDNVNNNGGLTIDAKSGEITGYSDVKSGLSTGATRLFVYAAFDKPVIKSGKLTGESRNNVTGYVRFDTSKDEDKVVTMKIATSLISVEQAKKNLEQEIGLNDTFEGLKEKAKTEWNKKLGIIEVEGASEDQLVTLYSNLYRLFLYPNSAFENVGTTTDPVYKYASPYSAATGQDTATTTGAKIVDGKTYVNNGFWDTYRTAWPAYSLLTPTFAGELIDGFVQQYRDGGWIARWSSPGFANLMPGTSSDVAFADAYLKGVTNFDVQSFYQSAIRNAEAVSPNAGTGRKGLTTSIFDGYTNTSTGEGLAWAMDGYINDFGIANLAKALKEKGDKSDPYYANYAADYQYFLNRAQNYVHMFNPSIEFFNGRTANGAWRSTPDNFNPAVWGSDYTETNGWNMAFHVPQDGQGLANLYGGKEGLATKLDQFFSTSETGLFPGSYGGTIHEMREARDVRMGMYGHSNQPSHHIAYMYDYAGQPWKTQEKVREALNRLYIGSAIGQGYSGDEDNGEMSAWYILSAMGFYPLKMGTPEYAIGAPLFKKATIHLENGKSIVINAPNNSKENKYVQSMKVNGKAYAKTSILHADIANGAVIDFEMGSKPSKWGSGDQDILQSITPGSTDGTSLSPLPLRDVTDRLIAAEKGAVTVSDEGNGQLLFDNTSNTQLSMKSKTPSIVYQFKEGKQNVKMYTLTSSKASQNEDPKSWVLKGSNDGKSWSVLDQRKNETFQWRQYTRAFTIQHPGKYSQYKLEITENAGAEVTTLAELELLGYDDVTNSYQAVYELMEQFKQSKDLTGPMAVQLNNSLTTSLDHFKKDHKDQAIKHLEDFLKHLNNKGLQDRISSKAKGVLSADANQLIVLLARD"}, "smiles": ["OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21"], "ccd_codes": ["MVL"]}, "5sfl__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(C)O"], "ccd_codes": ["IL9"]}, "8aw7__1__1.A__1.B_1.C": {"sequences": {"1.A": "MTKKVGLLVMAYGTPYKDEDIERYYTDIRHGHKPSEEMIADLRGLYHAIGGLSPLAKITEAQAYGLEKALNDSQDEVEFKAYIGLKHIEPFIEDAVEAMHKDGIEEAISIVLAPHYSSFSVEAYNKRAKEAADKLGGPRINAINDWYKQPKFIQMWADRINETAKQIPADELLDTVLIVSAHSLPEKIKQHNDPYPNQLQETADFIFEKVVVPHYALGWQSEGKTGEPWLGPDVQDLTRELYGREKYKHFIYTPVGFVAEHLEVLYDNDYECKVVTDEVGAAYHRPPMPNSDPEFLEVLRTVVWEKYSNLE"}, "smiles": ["OCC(O)CO", "CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C"], "ccd_codes": ["CRY", "HT9"]}, "7gmw__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O"], "ccd_codes": ["DMS", "RQ6"]}, "7gjx__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21"], "ccd_codes": ["DMS", "QNU"]}, "7gia__1__1.A_1.B__1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12"], "ccd_codes": ["QE3"]}, "7wdv__1__1.A__1.B_1.C": {"sequences": {"1.A": "MVSTQNEPHRFPPDFQWGVATSSYQIEGAVEADGRSPSIWDTFCARPGAIADGSTGAIANDHYHRYREDIAIMKQLGVNAYRFSIAWPRILPDGRGRVNQAGVDFYERLVDSLLEQGIEPYATLYHWDMPQVQHDRTPWYDRGVVDAFVEYTDVITRRLSDRVKYWMTLNEPWVISFLGYGAGEHAPGLRDKELYLRAAHHVLLAHGKAMPVIRANGNAQTKAGIVLNLNWVNAASDSPEDQAAARRYDQFFNRWFAEPLYNGRYPEELLEWYGRDLVPVQPGDFDIITTPTDFLAVNYYARTTVKAGSTDPMLQVDFVRPPGEYTAMDWEVYPQGLYNILNWLHTDYAPPALYVTANGAAYDDQVSAAGEVDDPQRLAYLEGHFEAAYRAIQAGIPLKGYFVWSLMDNFEWGRGFEKRFGIVFVDYATQQRIIKRSGKWFSQVTRANGLPAPQTTLP"}, "smiles": ["OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["BGC-BGC", "BGC"]}, "7gno__1__1.A_1.B__1.P_1.S": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["C[C@H](NC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)c1ccc([N+](=O)[O-])cc1", "CS(C)=O"], "ccd_codes": ["S3X", "DMS"]}, "7gnt__1__1.A_1.B__1.N_1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "CC[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12"], "ccd_codes": ["DMS", "S7C"]}, "7u99__1__1.A__1.B": {"sequences": {"1.A": "GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG"}, "smiles": ["COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3"], "ccd_codes": ["M0R"]}, "8ajw__1__1.B_1.C__1.I_1.J": {"sequences": {"1.B": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.C": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.A": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY", "1.D": "SNAMSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTINTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY"}, "smiles": ["NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["NAD", "ADN"]}, "7qhl__1__1.A__1.E": {"sequences": {"1.A": "SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL", "1.B": "VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL"}, "smiles": ["NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1"], "ccd_codes": ["D5P"]}, "7ghr__1__1.A_1.B__1.M": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1[C@H](c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12"], "ccd_codes": ["OZC"]}, "7g1m__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA"}, "smiles": ["Cc1noc(-c2c(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc3c2CCCC3)n1"], "ccd_codes": ["WOU"]}, "5siq__1__1.A__1.H": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1"], "ccd_codes": ["JRX"]}, "8d6c__1__1.A__1.F": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMHQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP"}, "smiles": ["Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(Br)ccc3nc21"], "ccd_codes": ["QGR"]}, "8tc9__1__1.A__1.E_1.M": {"sequences": {"1.A": "MVLAELYVSDREGSDATGDGTKEKPFKTGLKALMTVGKEPFPTIYVDSQKENERWNVISKSQLKNIKKMWHREQMKSESREKKEAEDSLRREKNLEEAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP", "1.D": "MVLAELYVSDREGSDATGDGTKEKPFKTGLKALMTVGKEPFPTIYVDSQKENERWNVISKSQLKNIKKMWHREQMKSESREKKEAEDSLRREKNLEEAKKITIKNDPSLPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGGADNLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVLMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGGYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP"}, "smiles": ["NC(=O)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc3ncnc(N)c3s2)c1", "OCC(O)CO", "NC(=O)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc3ncnc(N)c3s2)c1", "OCC(O)CO"], "ccd_codes": ["ZTE", "CRY", "ZTE", "CRY"]}, "8v8m__1__1.A__1.F_1.G": {"sequences": {"1.A": "MAGAAAAVTVEEVRKAQRASGPATVLAIGTATPANCVHQADYPDYYFRVTKSDHLTDLKEKFKRMCDKSMIRKRYMHLTEEFLAENPNMCAYMAPSLDARQDIVVVEVPKLGKAAAQKALKEWGQPRSRITHLVFCTTSGVDMPGADYQLTKLLGLRPSVNRLMMYQQGCFAGGTVLRVAKDLAENNRGARVLVVCSEITAVTFRGPSESHLDSLVGQALFGDGAAAVIVGADPDERAERPLFQLVSAAQTLLPDSEGAIDGHLREVGLTFHLLKDVPGLISKNIERALEAAFAPLGISDWNSIFWVAHPGGPAILDQVEAKVSLDKARMRATRHVLAEYGNMSSACVLFILDEMRKRSAEDGCATTGEGLDWGVLFGFGPGLTVETVVLHSVPITAGAAAA", "1.B": "MAGAAAAVTVEEVRKAQRASGPATVLAIGTATPANCVHQADYPDYYFRVTKSDHLTDLKEKFKRMCDKSMIRKRYMHLTEEFLAENPNMCAYMAPSLDARQDIVVVEVPKLGKAAAQKALKEWGQPRSRITHLVFCTTSGVDMPGADYQLTKLLGLRPSVNRLMMYQQGCFAGGTVLRVAKDLAENNRGARVLVVCSEITAVTFRGPSESHLDSLVGQALFGDGAAAVIVGADPDERAERPLFQLVSAAQTLLPDSEGAIDGHLREVGLTFHLLKDVPGLISKNIERALEAAFAPLGISDWNSIFWVAHPGGPAILDQVEAKVSLDKARMRATRHVLAEYGNMSSACVLFILDEMRKRSAEDGCATTGEGLDWGVLFGFGPGLTVETVVLHSVPITAGAAAA"}, "smiles": ["O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21", "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["NAR", "NAR"]}, "7ush__1__1.A__1.B": {"sequences": {"1.A": "GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD"}, "smiles": ["O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12"], "ccd_codes": ["82V"]}, "8fgs__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW", "1.B": "APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1"], "ccd_codes": ["HEM", "BH4", "XVF"]}, "7yv4__1__1.A__1.B": {"sequences": {"1.A": "MEGQRWLPLEANPEVTNQFLKQLGLHPNWQFVDVYGMDPELLSMVPRPVCAVLLLFPITEKYEVFRTEEEEKIKSQGQDVTSSVYFMKQTISNACGTIGLIHAIANNKDKMHFESGSTLKKFLEESVSMSPEERARYLENYDAIRVTHETSAHEGQTEAPSIDEKVDLHFIALVHVDGHLYELDGRKPFPINHGETSDETLLEDAIEVCKKFMERDPDELRFNAIALSAA"}, "smiles": ["Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2"], "ccd_codes": ["JXY"]}, "7tgl__1__1.B__1.R_1.S_1.U_1.W_1.X": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMSLTDAVAHLSPERWEEANRLLVRKALAEFAHERLFTPEPADGQDGRYVVRSDDGLTSYRFTAVRRALDHWQVDAGSITRTRDGAELPLAALDFFIELRHTLGLSDEILPVYLEEISSTLSGTCYKLTKPQVTAAGLLEGGFQALESGMTEGHPCFVANNGRLGFGVDEYLAYAPETAHPVRLVWLAAHRSRAAFTAGAGIDYASFVRQELGEETVERFDGVLRGRGLDPADYLLIPVHPWQWWNKLSVTFAAEVARQNLVCLGESDDEYLAQQSIRTFFNATHPEKHYVKTALSVLNMGFMRGLSAAYMEATPAINDWLDRLIDNDPVLKSTGLSIIRERAAVGYRHLEYEAATDRYSPYRKMLAALWRESPVPALRDGESLTTMAALVHVDHEGRSVAGELIARSGLAPTAWLRHYLRAYYTPLLHSFYAYDLAFMPHGENTILVLKDGVVQRAVYKDIAEEIVVMDPDAVLPPEVRRVRAEVPEDMKLLSIFTDVFDCFFRFLAAGLATEEVLAEDDFWRTVAEVTREYQEAHPELDDRFRQYDLFAPEFALSCLNRLQLRDNRQMVDLADPSAALQLVGTLRNPLAGL", "1.A": "MGSSHHHHHHSSGLVPRGSHMSLTDAVAHLSPERWEEANRLLVRKALAEFAHERLFTPEPADGQDGRYVVRSDDGLTSYRFTAVRRALDHWQVDAGSITRTRDGAELPLAALDFFIELRHTLGLSDEILPVYLEEISSTLSGTCYKLTKPQVTAAGLLEGGFQALESGMTEGHPCFVANNGRLGFGVDEYLAYAPETAHPVRLVWLAAHRSRAAFTAGAGIDYASFVRQELGEETVERFDGVLRGRGLDPADYLLIPVHPWQWWNKLSVTFAAEVARQNLVCLGESDDEYLAQQSIRTFFNATHPEKHYVKTALSVLNMGFMRGLSAAYMEATPAINDWLDRLIDNDPVLKSTGLSIIRERAAVGYRHLEYEAATDRYSPYRKMLAALWRESPVPALRDGESLTTMAALVHVDHEGRSVAGELIARSGLAPTAWLRHYLRAYYTPLLHSFYAYDLAFMPHGENTILVLKDGVVQRAVYKDIAEEIVVMDPDAVLPPEVRRVRAEVPEDMKLLSIFTDVFDCFFRFLAAGLATEEVLAEDDFWRTVAEVTREYQEAHPELDDRFRQYDLFAPEFALSCLNRLQLRDNRQMVDLADPSAALQLVGTLRNPLAGL"}, "smiles": ["O=P(O)(O)OP(=O)(O)O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", "O=S(=O)([O-])[O-]", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["PPV", "AMP", "SO4", "MG", "MG"]}, "5slg__1__1.A__1.G": {"sequences": {"1.A": "SMLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ"}, "smiles": ["Cc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1"], "ccd_codes": ["NZJ"]}, "8gti__1__1.A__1.H": {"sequences": {"1.A": "MEILNEEKKSKVHYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIAAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSETIQARKAVKATLVLLPLLGITYMLAFVNPGEDEVSRVVFIYFNAFLESFQGFFVSVFACFLNSEVRSAAAAHHHHHHHHHH", "1.B": "NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLSVAKSELDKAIGRNSNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRSALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIATFRTGTWDAY"}, "smiles": ["CCCCN(CC1CC1)c1nc(C)nc2c(-c3c(OC)cc(Br)cc3OC)c(C)nn12"], "ccd_codes": ["0JS"]}, "8gez__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O"], "ccd_codes": ["ZMB"]}, "8chk__1__1.A__1.D": {"sequences": {"1.A": "GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE"}, "smiles": ["C=C[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=N)(=O)c1cc(Cl)cc(Cl)c1"], "ccd_codes": ["UUI"]}, "7pu9__1__1.A__1.B_1.C": {"sequences": {"1.A": "ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK"}, "smiles": ["Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1", "Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1"], "ccd_codes": ["85H", "85H"]}, "7gbi__1__1.A_2.A__2.D": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21"], "ccd_codes": ["KVX"]}, "7lp0__1__1.A__1.C": {"sequences": {"1.A": "SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}, "smiles": ["CN1CCC[C@@H](Nc2cnn(C)c(=O)c2Cl)C1"], "ccd_codes": ["P2L"]}, "7blw__1__1.A__1.F": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1"], "ccd_codes": ["AYR"]}, "8axi__1__1.A__1.C_1.E": {"sequences": {"1.A": "MAPVPEPEVVATPPADAGRGLIRVDSREIRHYSGTRKEPDYLVSRDNGKTWEMKAAPAGYPPNYGGIPKESPAIVRNPLTREFIRVQPIGGFVFLSRGGLDGKWLAVTNDGKLEEDWKDPEKRKNLKKLGGIMRTPVFVNKGRRVIVPFHNMGGGTKFHISDDGGLTWHVSRNGVTSPRHEARPPHQGVRWFNNAVEATVLEMKDGTLWALARTSQDQAWQAFSKDYGETWSKPEPSRFFGTLTMNTLGRLDDGTIVSLWTNTMALPENATAGNGTWEDVFTNRDSHHIAMSGDEGKTWYGFREIILDEHRNHPGYATLDGPEDRGKHQSEMVQLDKNRILISLGQHKNHRRLVIVDRRWVGAKTRATQTGKDLDSQWTIHTYIPQKKGHCSYNRKPSAELVQDPSGGTKKVLQIKRLDDPELVNEKSNVDYRNGGATWNFPNGTTGLVKFRFRVVDGEQADDSGLQVSLTDRLFNACDSTTKDYALFTFPIRLKPAPHLLLGMKKVPFTPGAWHEISLLWQGGQAVVSLDGKKAGTLKMANKSPNGASYIHFISTGSQPDAGILLDTVNARVKLE", "1.B": "MAPVPEPEVVATPPADAGRGLIRVDSREIRHYSGTRKEPDYLVSRDNGKTWEMKAAPAGYPPNYGGIPKESPAIVRNPLTREFIRVQPIGGFVFLSRGGLDGKWLAVTNDGKLEEDWKDPEKRKNLKKLGGIMRTPVFVNKGRRVIVPFHNMGGGTKFHISDDGGLTWHVSRNGVTSPRHEARPPHQGVRWFNNAVEATVLEMKDGTLWALARTSQDQAWQAFSKDYGETWSKPEPSRFFGTLTMNTLGRLDDGTIVSLWTNTMALPENATAGNGTWEDVFTNRDSHHIAMSGDEGKTWYGFREIILDEHRNHPGYATLDGPEDRGKHQSEMVQLDKNRILISLGQHKNHRRLVIVDRRWVGAKTRATQTGKDLDSQWTIHTYIPQKKGHCSYNRKPSAELVQDPSGGTKKVLQIKRLDDPELVNEKSNVDYRNGGATWNFPNGTTGLVKFRFRVVDGEQADDSGLQVSLTDRLFNACDSTTKDYALFTFPIRLKPAPHLLLGMKKVPFTPGAWHEISLLWQGGQAVVSLDGKKAGTLKMANKSPNGASYIHFISTGSQPDAGILLDTVNARVKLE"}, "smiles": ["CC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O", "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O", "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"], "ccd_codes": ["LXB-GAL", "DAN", "GAL"]}, "7w8v__1__1.A__1.B_1.D": {"sequences": {"1.A": "GSHLEPTQLGGLVTDQLARLCDVARLDRTDTETYVQTLATSLGTAAERSLALPPTTATLLSDDHTPVEYSLAFLPGATPALRVLVEPGWDSGDLAENGRAGLRAIRAMADRWNFSTDQLDLLEDLFFPVAPAGPFALWCALELRPGGVPGVKVYLNPAARGRDRRAETLREALDRLGHRQAFAALPPADDYPFLALDLGEWAAPRVKVYCTHESLSAQEAGEYSRLAAADGRDQTTDFFHAVAGTDAGGTGQPSTRRALTCHSFTDTVTGRPSGFTLHMPVRSYVEHDGRARDRAADVLRRYGMDNDALDRALAAVTPRPLDDGVGLVAYVALVHQLGRDPRVTVYVSSEAYAVQPPRTALATGPGIGR"}, "smiles": ["CC(C)=CCS[P@@](=O)(O)OP(=O)(O)O", "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["DST", "LTR"]}, "7fwm__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKELGVGFATRKVAGMAKPNTIISVNGDVITLKTESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTLKRKREDDKLVLELVMKGVTCTRVYERA"}, "smiles": ["O=C1C=C(O)CCN1Cc1ccc(Cl)cc1-c1ccccc1"], "ccd_codes": ["O9U"]}, "8cjo__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY"}, "smiles": ["[Fe+3]", "CCc1nc(C)ccc1OCC(=O)N1CCc2nc3n(c2[C@@H]1c1ccc(Cl)cc1F)CCCC3"], "ccd_codes": ["FE", "UWL"]}, "8ouu__1__1.A__1.F": {"sequences": {"1.A": "GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARVMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG"}, "smiles": ["C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12"], "ccd_codes": ["W49"]}, "7lad__1__1.A__1.B_1.C": {"sequences": {"1.A": "MDYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"], "ccd_codes": ["HEM", "XRD"]}, "7b4x__1__1.A__1.M": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)cc1"], "ccd_codes": ["SWT"]}, "8cey__1__1.A__1.D": {"sequences": {"1.A": "GSHMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ"}, "smiles": ["CC1(C)CC(NC(=O)c2csc3cncn23)C1"], "ccd_codes": ["UEF"]}, "7wcl__1__1.A__1.C": {"sequences": {"1.A": "GPAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE"}, "smiles": ["CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21"], "ccd_codes": ["8ZF"]}, "8eq9__1__1.A__1.B": {"sequences": {"1.A": "GSSSWNDIKNSGYISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMREVKALAKLEHPGIVRYFNAWLEAPPEKWQEKLQPSSPKVYLYIQMQLCRKENLKDWMNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVKVGDFGLVTAMDQDEEEQTVLTPMPAYARHTGQVGTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDLDFPGKTVLRQRSRS"}, "smiles": ["Cc1cc(NC(=O)[C@H](O)c2cccc(F)c2)ccc1-c1cn(C)c2ncnc(N)c12"], "ccd_codes": ["WPB"]}, "8t9v__1__1.A__1.B": {"sequences": {"1.A": "KQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAP"}, "smiles": ["O=C(O)c1cc2c(s1)-c1ccc(F)cc1CC2"], "ccd_codes": ["ZJT"]}, "5s9l__1__1.A__1.H_1.I": {"sequences": {"1.A": "FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH"}, "smiles": ["O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1", "[Zn+2]"], "ccd_codes": ["6ZO", "ZN2"]}, "7xqa__1__1.B__1.L_1.M": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.A": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.C": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH", "1.D": "MGSSHHHHHHSSGLVPRGSHMMSKTADAPGQTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGLWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQQDELIAYYADVHREWH"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "NCC(=O)O", "NCC(=O)O"], "ccd_codes": ["FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "FAD", "GLY", "GLY"]}, "8oum__1__1.A__1.F_1.G": {"sequences": {"1.A": "MKKQFKIAVVGLDSAGKTTMLNFLRFEKNIETLPTIGVNVEVLKRQNVNLSIFDLGGLLHFRNLWGTLMKGSSAIIFVMDSADRYRIEEAKNELWKVLLDPNYPDAPLLIVANKQDKEGAMSIQEIISVCGLDNPEKLGNRSWHIQPTVATTGQGVEEAIKWIVMELDKLLEHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GTP", "MG"]}, "9eun__1__1.A__1.E": {"sequences": {"1.A": "SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENLYFQ", "1.B": "GAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ"}, "smiles": ["C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "OCCO", "C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21"], "ccd_codes": ["SAM", "EDO", "MGP"]}, "7fyx__1__1.A__1.C": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["O=C(O)C1=C(C(=O)NC2=[SH]CCC2c2ccccc2)CCC1"], "ccd_codes": ["W9W"]}, "7o46__1__1.A_2.A__1.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C1NC2(CC(C3CCC3)C2)C(=O)N1c1cncc2ccccc12"], "ccd_codes": ["V18"]}, "7wgl__1__1.A__1.D": {"sequences": {"1.A": "GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY"}, "smiles": ["CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O"], "ccd_codes": ["PEM"]}, "7ouw__1__1.A__1.C": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA", "1.B": "MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA"}, "smiles": ["COc1ccc2c(=O)[nH]c3sccc3c2c1"], "ccd_codes": ["1OI"]}, "8apw__1__1.A_2.A__2.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS", "2.A": "MGSSHHHHHHSSGLVPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLGKQASAEEDSFADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS"}, "smiles": ["NC(=O)c1cnc2c(ccn2CC(=O)NC2CCNCC2)c1"], "ccd_codes": ["NL1"]}, "7qt2__1__1.A_1.B__1.E": {"sequences": {"1.A": "QVQLQQPGTDLVKPGASVKLSCKASGYTFTSYWMHWVKQRPGQGLEWIGNIDPNNGGTNQNEKFKNKATLTVDKSSSTAYMHLSSLTSEDSAVYYCAIEVGYYDYWGQGTTLTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGPTIK", "1.B": "DIVMTQSQKFMSTSVGDRVSVTCKASQNVGTNVAWYQQKPGQSPKALIYSASYRYSGVPDRFTGSGSGTDFTLTISDVQSEDLTEYFCEQYNSYPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1"], "ccd_codes": ["7V7"]}, "8r42__1__1.B__1.Q": {"sequences": {"1.B": "MGVKASQTGFVVLVLLQCCSAYKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEWNDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQLLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGAWRGTTGHHSPLFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSETGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKGNQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFCGQDLRFPLTNAIKDALAAT", "1.A": "MGVKASQTGFVVLVLLQCCSAYKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEWNDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQLLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGAWRGTTGHHSPLFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSETGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKGNQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFCGQDLRFPLTNAIKDALAAT"}, "smiles": ["CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "Clc1ccc(C[C@H]2CCCN2C2CCN(c3ccccn3)CC2)cc1"], "ccd_codes": ["HSR-HSR", "HSR-HSR", "XUC"]}, "7nlk__1__1.A__1.C_1.E": {"sequences": {"1.A": "AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNGSTNDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFNLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVISSAQNRNYSAADVTRAFSTVGVTCPSAL"}, "smiles": ["[Zn+2]", "Cc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1"], "ccd_codes": ["ZN2", "UHK"]}, "7gka__1__1.A_1.B__1.E_1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12"], "ccd_codes": ["DMS", "QV9"]}, "7ma3__1__1.A_1.B__1.E": {"sequences": {"1.A": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF", "1.B": "PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF"}, "smiles": ["CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1"], "ccd_codes": ["K14"]}, "8dt5__1__1.B__1.I_1.M_1.O": {"sequences": {"1.B": "GPLEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLD", "1.A": "GPLEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLD"}, "smiles": ["CCO[PH](=O)OCC", "OCC(O)CO", "NC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1", "CCO[PH](=O)OCC", "OCC(O)CO", "NC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1"], "ccd_codes": ["DEP", "CRY", "LND", "DEP", "CRY", "LND"]}, "8plp__1__2.B__2.F": {"sequences": {"2.B": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC", "1.A": "GPPPADGTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGC"}, "smiles": ["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CN1CCC[C@@H](OC(=O)c2ccco2)C1", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", "CN1CCC[C@@H](OC(=O)c2ccco2)C1"], "ccd_codes": ["FAD", "WO1", "FAD", "WO1"]}, "7v34__1__1.A__1.C_1.D_1.G": {"sequences": {"1.A": "MTDHARGTLPEIRRGRIYRDVYHKRVDEEPVDRTADLERARLGDDGLDFQDDAAQARAFAQGVFLLEIPEWLDLSAGDRFARQFFQGTGVEPYGKYRDLSSEHFGDELLGYHSRVDQLEQFLLERRFWGEVYPSEIATLGEHLTLLSHRVLRSVLASAGIPEEDWHRASGGCSETNGSYHLTFNHYRSAHQDIGLSSHKDDGFITVLRTTAQGLEVNRDDVWEKVPVDPACFVVNFGLSMEILTSACVTPLSAIMHRVSHQNFDRSSFGHFSSSRCLPGADDGIYRYLPSAGLERVCGSRELIEENDHEIYMGTEGQGLEHHHHHHHH"}, "smiles": ["CC[C@H](C)[C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C@@H]2O", "O=C(O)CCC(=O)C(=O)O", "[Fe+2]"], "ccd_codes": ["5NF", "AKG", "FE2"]}, "8crp__1__1.A_1.C__1.E_1.I": {"sequences": {"1.A": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "1.C": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "1.B": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ", "1.D": "ASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ"}, "smiles": ["CC1(C)C(=O)N2C(C)(C)C(=O)N3c4ccc(C(=O)NCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4N4C(=O)C(C)(C)N(C1=O)[Co]342", "CC1(C)C(=O)N2C(C)(C)C(=O)N3c4ccc(C(=O)NCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4N4C(=O)C(C)(C)N(C1=O)[Co]342", "CC1(C)C(=O)N2C(C)(C)C(=O)N3c4ccc(C(=O)NCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4N4C(=O)C(C)(C)N(C1=O)[Co]342"], "ccd_codes": ["VJL", "VJL", "VJL"]}, "7yqf__1__1.B__1.J_1.K": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS", "1.A": "MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS"}, "smiles": ["CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O", "OCCO", "CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O", "OCCO"], "ccd_codes": ["JN0", "EDO", "JN0", "EDO"]}, "8bab__1__1.A__1.H_1.I": {"sequences": {"1.A": "VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH"}, "smiles": ["OCC(O)CO", "Cc1cccc(Nc2nc(N)nc(CSc3nccn3C)n2)c1"], "ccd_codes": ["CRY", "Q8N"]}, "7gic__1__1.A_1.B__1.E_1.F_1.G": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CS(C)=O", "Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1", "CS(C)=O"], "ccd_codes": ["DMS", "QEX", "DMS"]}, "7wmi__1__1.B__1.F_1.G": {"sequences": {"1.B": "MGRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTEEQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPDKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQLEELEHHHHHH", "1.A": "MGRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTEEQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPDKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQLEELEHHHHHH"}, "smiles": ["[Zn+2]", "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1", "[Zn+2]", "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1"], "ccd_codes": ["ZN2", "9IC", "ZN2", "9IC"]}, "7mxh__1__1.A__1.D": {"sequences": {"1.A": "ADASSEHVSFHVIQIFSFVNQSWARGQGSGWLDELQTHGWDSESGTIIFLHQWSKGQFSNEELSDLELLFRFYLFGLTREIQDHASQDYSKYPFEVQVKAGCELHSGGSPEGFFQVAFNGLDLLSFQQTTWVPSPGCGSLAQSVCHLLNHQYEGVTETVYNLIRSTCPRFLLGLLDAGKMYVHRQVRPEAWLSSGPSPGPGRLQLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANGTWYLRATLDVADGEAAGLSCRVKHSSLEGQDIILYWRGSLVPR", "1.B": "DAAIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDMGSLVPR"}, "smiles": ["CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"], "ccd_codes": ["ZQ7"]}, "8swr__1__1.A_1.B__1.I": {"sequences": {"1.A": "SMMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGEGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI", "1.B": "SMMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGEGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI", "1.C": "SMMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGEGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI"}, "smiles": ["Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1", "O=S(=O)([O-])[O-]", "Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1"], "ccd_codes": ["IM5", "SO4", "IM5"]}, "8qmf__1__1.A_1.B__1.M_1.R_1.S": {"sequences": {"1.A": "MDRKHLANAIRALSMDGVQKANSGHPGAPMGMADIAEVLWRGHLNHNPSNPEWADRDRFVLSNGHGSMLIYSLLHLSGYELSIDDLKNFRQLHSKTPGHPEYGYAPGIETTTGPLGQGITNAVGMAMAEKALAAQFNKEGHDIVDHFTYVFMGDGCLMEGISHEACSLAGTLGLGKLIAFWDDNGISIDGHVEGWFSDDTPKRFEAYGWHVIPAVDGHNAEAINAAIEAAKADPRPTLICTKTIIGFGSPNKSGSHDCHGAPLGAEEIAATRKELGWEHGPFEIPQEVYAEWSAKEAGAAKEAAWNEKFAAYEAAYPELAAEFKRRVNGELPAQWEEKANQIIADLQANPANIASRKASQNALEAFGKMLPEFMGGSADLAPSNLTMWSGSKSLEASDFSGNYIHYGVREFGMTAIMNGIALHGGFVPYGATFLMFMEYARNAMRMAALMKVQNIQVYTHDSIGLGEDGPTHQPVEQIASLRLTPNMSTWRPCDQVESAVAWKLAIERKDGPSALIFSRQNLAQQERTAEQVADIAKGGYILKDSDGKPELILIATGSEVELAVKAAEQLTAEGKKVRVVSMPATDAFDKQDAAYRESVLPSDVTARIAIEAGITDFWYKYVGFDGRIIGMTTFGESAPADQLFEMFGFTVENVVNTAKELLAENLYFQGLEHHHHHH", "1.B": "MDRKHLANAIRALSMDGVQKANSGHPGAPMGMADIAEVLWRGHLNHNPSNPEWADRDRFVLSNGHGSMLIYSLLHLSGYELSIDDLKNFRQLHSKTPGHPEYGYAPGIETTTGPLGQGITNAVGMAMAEKALAAQFNKEGHDIVDHFTYVFMGDGCLMEGISHEACSLAGTLGLGKLIAFWDDNGISIDGHVEGWFSDDTPKRFEAYGWHVIPAVDGHNAEAINAAIEAAKADPRPTLICTKTIIGFGSPNKSGSHDCHGAPLGAEEIAATRKELGWEHGPFEIPQEVYAEWSAKEAGAAKEAAWNEKFAAYEAAYPELAAEFKRRVNGELPAQWEEKANQIIADLQANPANIASRKASQNALEAFGKMLPEFMGGSADLAPSNLTMWSGSKSLEASDFSGNYIHYGVREFGMTAIMNGIALHGGFVPYGATFLMFMEYARNAMRMAALMKVQNIQVYTHDSIGLGEDGPTHQPVEQIASLRLTPNMSTWRPCDQVESAVAWKLAIERKDGPSALIFSRQNLAQQERTAEQVADIAKGGYILKDSDGKPELILIATGSEVELAVKAAEQLTAEGKKVRVVSMPATDAFDKQDAAYRESVLPSDVTARIAIEAGITDFWYKYVGFDGRIIGMTTFGESAPADQLFEMFGFTVENVVNTAKELLAENLYFQGLEHHHHHH"}, "smiles": ["Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1", "OCCO", "[Mg+2]"], "ccd_codes": ["TPP", "EDO", "MG"]}, "8ouk__1__1.A__1.B_1.C": {"sequences": {"1.A": "MKTTVKVAWVGLDYAGKSTIIKRITQGVFSDDTKRTLGLNVDEFTSDNIKFVCWDIGGLQVFRDSLWDAYIAGSSGIIYVVDSAAPERFEEARTELWKWVIENSKVGDIPILILANKQDLPEARSAGEVARALDLHKVLKHSYAIVPCSAASGFNLEDALEWLRQRITEMILEHHHHHH"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GTP", "MG"]}, "8cvc__1__1.A__1.C_1.J_1.O_1.P": {"sequences": {"1.A": "MATLVSNWSTNNVSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQLSDEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATLIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKPYKINAGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA"}, "smiles": ["O=C(O)CCC(=O)O", "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2", "[V+3]", "O"], "ccd_codes": ["SIN", "OVR", "V", "DIS"]}, "7gnu__1__1.A_1.B__1.O_1.Q": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1", "CS(C)=O"], "ccd_codes": ["S7U", "DMS"]}, "8gne__1__1.A__1.B": {"sequences": {"1.A": "DYDDDDKGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKQHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAHHHHHHHHHH"}, "smiles": ["Cc1ccc(C(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)cn1"], "ccd_codes": ["JQR"]}, "8c1f__1__1.A__1.B_1.C_1.D_1.J": {"sequences": {"1.A": "MGRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "O=C(O)[C@@H]1CCCC[C@H]1C(=O)O"], "ccd_codes": ["ADP", "MG", "MG", "T5L"]}, "8cno__1__1.A_1.B__1.C_1.E_1.F": {"sequences": {"1.A": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN", "1.B": "GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", "OCCOCCOCCOCCO"], "ccd_codes": ["AR6", "STL", "PG4"]}, "5sdy__1__1.A__1.D": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["COCCn1ncc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c1C(=O)N(C)C"], "ccd_codes": ["IB4"]}, "7tm6__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAHHHHHHMESLTLQPIARVEGTVNLPGSKSVSNRALLLAALARGTTVLTNLLDSDDVRHMLNALSALGVQYTLSADRTRCEVTGNGGPLRSAAALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRQGGAQIDCLEQENYPPLRLRGGFQGGNVEVDGSVSSQFLTALLMTAPLAPQDTVIVIKGDLVSKPYIDITLHLMKTFGVEVDNQSYQRFVVRGKQQYQSPGDYLVEGDASSASYFLAAGAIKGGTVKVTGIGRNSVQGDIRFADVLEKMGATVTWGDDFIACTHGELKAVDMDMNHIPDAAMTIATAALFAQGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGEDYIRITPPAKLKYAEIGTYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISTLA"}, "smiles": ["O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1", "O=C(O)C[NH2+]CP(=O)(O)O"], "ccd_codes": ["S3P", "GPJ"]}, "8wwo__1__1.A_2.D__2.K_2.L": {"sequences": {"1.A": "MEAFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCPALLKIFDEIIVNATDHERACHNKTKKVTYIKISFDKGVFSCENDGPGIPIAKHEQASLIAKRDVYVPEVASCHFLAGTNINKAKDCIKGGTNGVGLKLAMVHSQWAILTTADGAQKYVQHINQRLDIIEPPTITPSREMFTRIELMPVYQELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGSVMALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVSVINGVNCVKGEHVTFLKKTINEMVVKKFQQTIKDKNRKTTLRDSCSNIFIVIVGSIPGIEWTGQRKDELSIAENVFKTHYSIPSSFLTSMTKSIVDILLQSISKKDNHKQVD", "2.D": "MEAFEISDFKEHAKKKSMWAGALNKVTISGLMGVFTEDEDLMALPIHRDHCPALLKIFDEIIVNATDHERACHNKTKKVTYIKISFDKGVFSCENDGPGIPIAKHEQASLIAKRDVYVPEVASCHFLAGTNINKAKDCIKGGTNGVGLKLAMVHSQWAILTTADGAQKYVQHINQRLDIIEPPTITPSREMFTRIELMPVYQELGYAEPLSETEQADLSAWIYLRACQCAAYVGKGTTIYYNDKPCRTGSVMALAKMYTLLSAPNSTIHTATIKADAKPYSLHPLQVAAVVSPKFKKFEHVSVINGVNCVKGEHVTFLKKTINEMVVKKFQQTIKDKNRKTTLRDSCSNIFIVIVGSIPGIEWTGQRKDELSIAENVFKTHYSIPSSFLTSMTKSIVDILLQSISKKDNHKQVD"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ANP", "MG"]}, "5sex__1__1.A__1.G": {"sequences": {"1.A": "GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED"}, "smiles": ["CNC(=O)c1cc2nc(-c3ccccc3)[nH]c2cc1NC(=O)c1cccc(C)n1"], "ccd_codes": ["II9"]}, "8fdz__1__1.A__1.B_1.C": {"sequences": {"1.A": "MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH"}, "smiles": ["NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "Nc1nc(=O)c2cc(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)sc2[nH]1"], "ccd_codes": ["GAR", "XSO"]}, "7bdd__1__1.A__1.G": {"sequences": {"1.A": "ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH"}, "smiles": ["C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O"], "ccd_codes": ["TE8"]}, "8t4o__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "1.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "2.A": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH", "2.B": "MGSSHHHHHHSSGLVPRSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH"}, "smiles": ["Nc1nc2ccn(CCCCc3ccc(C(=O)O)c(F)c3)c2c(=O)[nH]1", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Nc1nc2ccn(CCCCc3ccc(C(=O)O)c(F)c3)c2c(=O)[nH]1", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O", "Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O"], "ccd_codes": ["Y5C", "PLG", "Y5C", "PLG", "PLG", "PLG"]}, "7xhh__1__1.B__1.D": {"sequences": {"1.B": "SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQK", "1.A": "SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQK"}, "smiles": ["Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncon5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1", "Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncon5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1"], "ccd_codes": ["DYO", "DYO"]}, "8fx2__1__1.B__1.D": {"sequences": {"1.B": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL", "1.A": "MISSQQAMVHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLSHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDFLRVASYRGTSSTNKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTLRPGEARRYPAHL"}, "smiles": ["O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12", "O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12"], "ccd_codes": ["IRP", "IRP"]}, "8dpb__1__1.A_1.B__1.I_1.J": {"sequences": {"1.A": "MSATLPDMDTLRERLLAGDRAALARAITLAESRRADHRAAVRDLIDAVLPQTGRAIRVGITGVPGVGKSTTIDALGSLLTAAGHKVAVLAVDPSSTRTGGSILGDKTRMARLAIDRNAFIRPSPSSGTLGGVAAKTRETMLLCEAAGFDVILVETVGVGQSETAVADLTDFFLVLMLPGAGDELQGIKKGILELADMIAVNKADDGDGERRASAAASEYRAALHILTPPSATWTPPVVTISGLHGKGLDSLWSRIEDHRSKLTATGEIAGKRREQDVKWMWALVHERLHQRLVGSAEVRQATAEAERAVAGGEHSPAAGADAIATLIGL", "1.B": "MSATLPDMDTLRERLLAGDRAALARAITLAESRRADHRAAVRDLIDAVLPQTGRAIRVGITGVPGVGKSTTIDALGSLLTAAGHKVAVLAVDPSSTRTGGSILGDKTRMARLAIDRNAFIRPSPSSGTLGGVAAKTRETMLLCEAAGFDVILVETVGVGQSETAVADLTDFFLVLMLPGAGDELQGIKKGILELADMIAVNKADDGDGERRASAAASEYRAALHILTPPSATWTPPVVTISGLHGKGLDSLWSRIEDHRSKLTATGEIAGKRREQDVKWMWALVHERLHQRLVGSAEVRQATAEAERAVAGGEHSPAAGADAIATLIGL", "1.C": "MGSSHHHHHHSSGLVPRGSHMRAQIRSISGVYKREVGGMSPVVEKVRGLVEAFEENDGRRPRILVAKMGQDGHDRGQKVIASAFADLGFDVDIGPLFATPDEAARQAVENDVHIVGVSSLAAGHLTLVPELKAALKQEGRDDVMIVVGGVIPPGDYDALYAAGASAIFPPGTVIAEAAVNLLGELNTRLLE", "1.D": "MGSSHHHHHHSSGLVPRGSHMRAQIRSISGVYKREVGGMSPVVEKVRGLVEAFEENDGRRPRILVAKMGQDGHDRGQKVIASAFADLGFDVDIGPLFATPDEAARQAVENDVHIVGVSSLAAGHLTLVPELKAALKQEGRDDVMIVVGGVIPPGDYDALYAAGASAIFPPGTVIAEAAVNLLGELNTRLLE"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GCP", "MG", "GCP", "MG"]}, "8gfq__1__1.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN)OC(C(=O)O)=C[C@@H]1O"], "ccd_codes": ["9AM"]}, "6x4k__1__1.A_2.A__1.B_1.C_1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD", "2.A": "MGSSHHHHHHSSGLVPRGSPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNFSTLQTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNFSDD"}, "smiles": ["CC(C)c1ccc(NC(=O)N2C=CN(c3ccc(C#N)nn3)CC2)cc1", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "OCCO"], "ccd_codes": ["UOP", "ANP", "MG", "EDO"]}, "8clq__1__1.A__1.E": {"sequences": {"1.A": "MVTSPALRDVHVPHAYPEQQVDLGEITMNYAEAGDPDRPAVLLIPEQTGSWWSYEEAMGLLSEHFHVYAVDLRGQGRSSWTPKRYSLDNFGNDLVRFIALVVKRPVVVAGNSSGGVLAAWLSAYSMPGQLRGVLCEDPPFFASELVPAHGHSVRQGAGPVFELFRTYLGDQWSVGDWEGFCRAAGASASPMARSFVADGIPQHLQEYDPEWARVFYEGTVGLSCPHERMLGQVKTPVLLTHHMRGIDPETGNLLGALSDEQALRARRLMDSAGVTVDYESVPDASYMMHQSAPARYVEIFTRWAAALAPHHHHHH", "1.B": "MVTSPALRDVHVPHAYPEQQVDLGEITMNYAEAGDPDRPAVLLIPEQTGSWWSYEEAMGLLSEHFHVYAVDLRGQGRSSWTPKRYSLDNFGNDLVRFIALVVKRPVVVAGNSSGGVLAAWLSAYSMPGQLRGVLCEDPPFFASELVPAHGHSVRQGAGPVFELFRTYLGDQWSVGDWEGFCRAAGASASPMARSFVADGIPQHLQEYDPEWARVFYEGTVGLSCPHERMLGQVKTPVLLTHHMRGIDPETGNLLGALSDEQALRARRLMDSAGVTVDYESVPDASYMMHQSAPARYVEIFTRWAAALAPHHHHHH", "1.C": "MVTSPALRDVHVPHAYPEQQVDLGEITMNYAEAGDPDRPAVLLIPEQTGSWWSYEEAMGLLSEHFHVYAVDLRGQGRSSWTPKRYSLDNFGNDLVRFIALVVKRPVVVAGNSSGGVLAAWLSAYSMPGQLRGVLCEDPPFFASELVPAHGHSVRQGAGPVFELFRTYLGDQWSVGDWEGFCRAAGASASPMARSFVADGIPQHLQEYDPEWARVFYEGTVGLSCPHERMLGQVKTPVLLTHHMRGIDPETGNLLGALSDEQALRARRLMDSAGVTVDYESVPDASYMMHQSAPARYVEIFTRWAAALAPHHHHHH", "1.D": "MVTSPALRDVHVPHAYPEQQVDLGEITMNYAEAGDPDRPAVLLIPEQTGSWWSYEEAMGLLSEHFHVYAVDLRGQGRSSWTPKRYSLDNFGNDLVRFIALVVKRPVVVAGNSSGGVLAAWLSAYSMPGQLRGVLCEDPPFFASELVPAHGHSVRQGAGPVFELFRTYLGDQWSVGDWEGFCRAAGASASPMARSFVADGIPQHLQEYDPEWARVFYEGTVGLSCPHERMLGQVKTPVLLTHHMRGIDPETGNLLGALSDEQALRARRLMDSAGVTVDYESVPDASYMMHQSAPARYVEIFTRWAAALAPHHHHHH"}, "smiles": ["C[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O", "C[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O", "C[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O"], "ccd_codes": ["ZGR", "ZGR", "ZGR"]}, "7wmf__1__1.A__1.C_1.E": {"sequences": {"1.A": "MGRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTEEQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPDKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQLEELEHHHHHH", "1.B": "MGRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTEEQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPDKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQLEELEHHHHHH"}, "smiles": ["C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1", "[Zn+2]"], "ccd_codes": ["9I9", "ZN2"]}, "8ino__1__1.A__1.B_1.C_1.D": {"sequences": {"1.A": "TPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN"}, "smiles": ["C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[NH3+]C(CO)(CO)CO"], "ccd_codes": ["Q30", "UDP", "TRS"]}, "7gbr__1__1.A_2.A__2.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12"], "ccd_codes": ["KZC"]}, "8p4z__1__1.A__1.C": {"sequences": {"1.A": "GPKRYEKLDFLGEGQFATVYKARDKNTNQIVAIKKIKLGHRSEAKDGINRTALREIKLLQELSHPNIIGLLDAFGHKSNISLVFDFMETDLEVIIKDNSLVLTPSHIKAYMLMTLQGLEYLHQHWILHRDLKPNNLLLDENGVLKLADFGLAKSFGSPNRAYTHQVVTRWYRAPELLFGARMYGVGVDMWAVGCILAELLLRVPFLPGDSDLDQLTRIFETLGTPTEEQWPDMCSLPDYVTFKSFPGIPLHHIFSAAGDDLLDLIQGLFLFNPCARITATQALKMKYFSNRPGPTPGCQLPRPN"}, "smiles": ["CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(O[C@@H]3CCCNC3)nc12"], "ccd_codes": ["WZ8"]}, "7q8z__1__1.A__1.E": {"sequences": {"1.A": "SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK"}, "smiles": ["c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1"], "ccd_codes": ["9IK"]}, "7di7__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHSSGVDLGTENLYFQSMEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDKTNNHNNNHSNNQSSENNGYSNGSHSSDLSLENPTDYFVLLIINNLLIHTPESVLYKALTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKDNMDVFLKKYVLKNDKHNTNNNNNNNNNMDYSFTETKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAYLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDKYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKINGMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAENDFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYFEENDKYINDMQNKVNDPTVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPGEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDPNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSKLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVIITTKEKANEYIANVDGEFKKVLIE"}, "smiles": ["CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12"], "ccd_codes": ["CLQ"]}, "7w15__1__1.A__1.C_1.D_1.E_1.F": {"sequences": {"1.A": "MTIQDIQSLAEAHGLLLTDKMNFNEMGIDFKVVFALDTKGQQWLLRIPRRDGMREQIKKEKRILELVKKHLSVEVPDWRISSTELVAYPILKDNPVLNLDAETYEIIWNMDKDSPKYITSLAKTLFEIHSIPEKEVRENDLKIMKPSDLRPEIANNLQLVKSEIGISEQLETRYRKWLDNDVLWADFTQFIHGDLYAGHVLASKDGAVSGVIDWSTAHIDDPAIDFAGHVTLFGEESLKTLIIEYEKLGGKVWNKLYEQTLERAAASPLMYGLFALETQNESLIVGAKAQLGVILEHHHHHH"}, "smiles": ["CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O", "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ERY", "GTP", "MG", "MG"]}, "7pax__1__2.A_2.B__2.C_2.D_2.E": {"sequences": {"2.A": "GSGSGSGMSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKKCQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA", "2.B": "GSGSGSGRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK", "1.A": "GSGSGSGMSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKKCQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA", "1.B": "GSGSGSGRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK"}, "smiles": ["C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCC/C(C)=C/CC/C(C)=C/CS[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]", "C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O", "CC(C)=CCC/C(C)=C/CC/C(C)=C/CS[P@@](=O)(O)OP(=O)(O)O", "[Mg+2]"], "ccd_codes": ["IPE", "FPS", "MG", "IPE", "FPS", "MG"]}, "8dqd__1__1.A__1.B": {"sequences": {"1.A": "MARIGFLSHADMSIHFFRRPIMQALKDMGHEVFAIAPKGNFTDELAKSFHAVTYELDKASLNPLTVINNSKKLSQILGELNLDLLQTGAHKSNVFGTFAAKNAGIKYVINLVEGLGSFYIDDDIKTKAVRFVMESLYKISFAKADACVFVNNSDADYMISKNLIDKSKVYRIKSVGVDTAKFDPAITQAVDLGEKKVILMIARAMWHKGVREFYEAAEILNGYKNCEFVFVGEGFAGNKSTADESFLKGGKVRYLGARNDIPQLLKASYLLALPSYKEGFPRTVLEAMSMAKAVVASDVTGCNEAVKDGYNGLLCKVKDANDLAGKIKILLDDEELCARLGANGRSWVVSEFDEKQIAKRYIEIYRKFIDVHHHHHH"}, "smiles": ["CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O"], "ccd_codes": ["UD2"]}, "8j9d__1__1.D__1.M_1.N": {"sequences": {"1.D": "MGSSHHHHHHSSGLVPRGSHMMNVPTVLSLSLLAALSLPAAAATAAPQDVPFEGTLKIDVDATDLQHRIFKVKTTMPATPGPMTLLYPQWIPGNHSPTGPIDKLAGLVIKVDGKVVPWTRDQFDVYAFKVDVPQGASELVAEFKFLSPQASSQGRVMMTPEMLNLQWNTTALYPAGYFARNIKAQASVTLPAGWSYATAMETERRVGDTVTFKPIDFDDLVDSPMFAGKYYKRVELSAGKQPVYLNVFADEAKSLDAKPEQIKAHAALVQQMDKLYGARHFDHYEFLLALTKKLGGIGLEHHRSSENSGAPNYFTEWDKSWTGRDLLAHEFNHSWNGKYRRGADLATPNFNVPMGDSLLWLYEGQTQFWGEVMSARSGLWTQEQARDMLAGVAAQYERGRPGMAWRTVQDTTNDPTMSMRRPKAYRNYQMSEDYYSGGQMMWLEVDSKLRALTNNKRSIDDFGKAFFGMKNGDWDVNPYTFDDIVSTLNGVAAFDWASFLRSRMDGHGSLIGGIEANGWKLVYNDEPNLATKTDESDDKDASLTYSLGMSLKASGDISDVLWDGPAFNAGLITGNTIVAVNGRAFSSDVIKDAITAAKGTTVPIELLVKRLDRYDTVRIDYHGGLLYPHLERIAGKPDRLSELYKAR", "1.A": "MGSSHHHHHHSSGLVPRGSHMMNVPTVLSLSLLAALSLPAAAATAAPQDVPFEGTLKIDVDATDLQHRIFKVKTTMPATPGPMTLLYPQWIPGNHSPTGPIDKLAGLVIKVDGKVVPWTRDQFDVYAFKVDVPQGASELVAEFKFLSPQASSQGRVMMTPEMLNLQWNTTALYPAGYFARNIKAQASVTLPAGWSYATAMETERRVGDTVTFKPIDFDDLVDSPMFAGKYYKRVELSAGKQPVYLNVFADEAKSLDAKPEQIKAHAALVQQMDKLYGARHFDHYEFLLALTKKLGGIGLEHHRSSENSGAPNYFTEWDKSWTGRDLLAHEFNHSWNGKYRRGADLATPNFNVPMGDSLLWLYEGQTQFWGEVMSARSGLWTQEQARDMLAGVAAQYERGRPGMAWRTVQDTTNDPTMSMRRPKAYRNYQMSEDYYSGGQMMWLEVDSKLRALTNNKRSIDDFGKAFFGMKNGDWDVNPYTFDDIVSTLNGVAAFDWASFLRSRMDGHGSLIGGIEANGWKLVYNDEPNLATKTDESDDKDASLTYSLGMSLKASGDISDVLWDGPAFNAGLITGNTIVAVNGRAFSSDVIKDAITAAKGTTVPIELLVKRLDRYDTVRIDYHGGLLYPHLERIAGKPDRLSELYKAR", "1.B": "MGSSHHHHHHSSGLVPRGSHMMNVPTVLSLSLLAALSLPAAAATAAPQDVPFEGTLKIDVDATDLQHRIFKVKTTMPATPGPMTLLYPQWIPGNHSPTGPIDKLAGLVIKVDGKVVPWTRDQFDVYAFKVDVPQGASELVAEFKFLSPQASSQGRVMMTPEMLNLQWNTTALYPAGYFARNIKAQASVTLPAGWSYATAMETERRVGDTVTFKPIDFDDLVDSPMFAGKYYKRVELSAGKQPVYLNVFADEAKSLDAKPEQIKAHAALVQQMDKLYGARHFDHYEFLLALTKKLGGIGLEHHRSSENSGAPNYFTEWDKSWTGRDLLAHEFNHSWNGKYRRGADLATPNFNVPMGDSLLWLYEGQTQFWGEVMSARSGLWTQEQARDMLAGVAAQYERGRPGMAWRTVQDTTNDPTMSMRRPKAYRNYQMSEDYYSGGQMMWLEVDSKLRALTNNKRSIDDFGKAFFGMKNGDWDVNPYTFDDIVSTLNGVAAFDWASFLRSRMDGHGSLIGGIEANGWKLVYNDEPNLATKTDESDDKDASLTYSLGMSLKASGDISDVLWDGPAFNAGLITGNTIVAVNGRAFSSDVIKDAITAAKGTTVPIELLVKRLDRYDTVRIDYHGGLLYPHLERIAGKPDRLSELYKAR", "1.C": "MGSSHHHHHHSSGLVPRGSHMMNVPTVLSLSLLAALSLPAAAATAAPQDVPFEGTLKIDVDATDLQHRIFKVKTTMPATPGPMTLLYPQWIPGNHSPTGPIDKLAGLVIKVDGKVVPWTRDQFDVYAFKVDVPQGASELVAEFKFLSPQASSQGRVMMTPEMLNLQWNTTALYPAGYFARNIKAQASVTLPAGWSYATAMETERRVGDTVTFKPIDFDDLVDSPMFAGKYYKRVELSAGKQPVYLNVFADEAKSLDAKPEQIKAHAALVQQMDKLYGARHFDHYEFLLALTKKLGGIGLEHHRSSENSGAPNYFTEWDKSWTGRDLLAHEFNHSWNGKYRRGADLATPNFNVPMGDSLLWLYEGQTQFWGEVMSARSGLWTQEQARDMLAGVAAQYERGRPGMAWRTVQDTTNDPTMSMRRPKAYRNYQMSEDYYSGGQMMWLEVDSKLRALTNNKRSIDDFGKAFFGMKNGDWDVNPYTFDDIVSTLNGVAAFDWASFLRSRMDGHGSLIGGIEANGWKLVYNDEPNLATKTDESDDKDASLTYSLGMSLKASGDISDVLWDGPAFNAGLITGNTIVAVNGRAFSSDVIKDAITAAKGTTVPIELLVKRLDRYDTVRIDYHGGLLYPHLERIAGKPDRLSELYKAR"}, "smiles": ["[Zn+2]", "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O", "[Zn+2]", "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O", "[Zn+2]", "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O", "[Zn+2]", "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O"], "ccd_codes": ["ZN2", "BES", "ZN2", "BES", "ZN2", "BES", "ZN2", "BES"]}, "7nr5__1__1.A__1.F": {"sequences": {"1.A": "MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS"}, "smiles": ["COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1"], "ccd_codes": ["UOH"]}, "8ovs__1__1.A__1.C_1.F_1.I_1.Q_1.T": {"sequences": {"1.A": "GSMQYFAQIVNREENKWPSEPINKYIHMIWIGPKNISDKNIRLSLQTAQKNPDYSTTIIYDSGISGYEAARNFMSEKFKASKITLVDIRNKGYFHQLQQEPSFTYYEEVIRNKKFAQASDILRLLVLKYEGGIYKDIDDIQIKGFGSLAFPKGIGVMREYVPEAGKSAAFPNSPIAATKNNPVVNKTLELAVENYRHGEKNVLKLAGPDVFTKALYQEIPGMCSQVLGTQLEQFELAKRQALKMPLEKPKSFIDEQLTLQEKAKISRPYKAIRGLSEYVCNGADHSWATDMLGSSTKMY"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "OCCO", "OCCO", "[Cd+2]", "[Mn+2]"], "ccd_codes": ["UDP", "EDO", "EDO", "CD", "MN"]}, "8cbu__1__1.A_1.B_1.D__1.M": {"sequences": {"1.A": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.B": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.D": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE", "1.C": "SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE"}, "smiles": ["Cc1ccc(C2CC2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC1CC1)C(=O)O", "Cc1ccc(C2CC2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC1CC1)C(=O)O"], "ccd_codes": ["U60", "U60"]}, "7gn9__1__1.A_1.B__1.O": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1"], "ccd_codes": ["RVL"]}, "7ocs__1__1.D__1.BB": {"sequences": {"1.D": "MVLIFHGKPVHGAIFAMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH", "1.A": "MVLIFHGKPVHGAIFAMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARFNSQLETCIEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCDTVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEDQIEIEDCNKLTPDQLNQASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVVLVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAENLIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKLNHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQQQIQNLDLSTAQRRQLEAELVQLIQYLFSEQGKQPLDIKSNNTKTTSTQYVAAALEHHHHHH"}, "smiles": ["O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO", "O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO"], "ccd_codes": ["44H", "44H"]}, "8gtm__1__1.A__1.C": {"sequences": {"1.A": "MEILNEEKKSKVHYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIAAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSETIQARKAVKATLVLLPLLGITYMLAFVNPGEDEVSRVVFIYFNAFLESFQGFFVSVFACFLNSEVRSAAAAHHHHHHHHHH", "1.B": "NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLSVAKSELDKAIGRNSNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRSALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIATFRTGTWDAY"}, "smiles": ["COc1cc(Br)cc(OC)c1C1C(C)=N[n+]2c1nc(C)nc2N(CCCC(F)(F)F)CCCC(F)(F)F"], "ccd_codes": ["0VI"]}, "7gih__1__1.A_1.B__1.L_1.P": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12", "CS(C)=O"], "ccd_codes": ["QG3", "DMS"]}, "8v5g__1__1.A__1.D": {"sequences": {"1.A": "MHHHHHHHHENLYFQGKTEVAPGVHHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQLGDLSSIADPQIVEEVKQKVTGSA", "1.B": "MHHHHHHHHENLYFQGKTEVAPGVHHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQLGDLSSIADPQIVEEVKQKVTGSA", "1.C": "MHHHHHHHHENLYFQGKTEVAPGVHHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQLGDLSSIADPQIVEEVKQKVTGSA"}, "smiles": ["CCNS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "CCNS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["YDO", "YDO"]}, "7zzw__1__1.A__1.E_1.M": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["OCCOCCO", "O=S(=O)([O-])CC[NH2+]C1CCCCC1"], "ccd_codes": ["PEG", "KZF"]}, "8pfl__1__1.A__1.C": {"sequences": {"1.A": "GPNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEEARDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSANVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELAKLNLSCGTYHAGMSFSTAKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNAKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRSALDH"}, "smiles": ["CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C"], "ccd_codes": ["YH8"]}, "7u59__1__1.A__1.E_1.F": {"sequences": {"1.A": "AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSENNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW"}, "smiles": ["O=C(NO)C1CCN(CCNCc2ccccc2)CC1", "[Zn+2]"], "ccd_codes": ["LDI", "ZN2"]}, "7e5g__1__1.A_2.A__2.B": {"sequences": {"1.A": "GSHMTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY", "2.A": "GSHMTADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY"}, "smiles": ["CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc2ccc3cccc4ccc1c2c34"], "ccd_codes": ["HVX"]}, "7gek__1__1.A_2.A__1.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cn1cncc1NC(=O)Cc1cccc(Cl)c1"], "ccd_codes": ["NOI"]}, "8sk0__1__1.B__1.G_1.H": {"sequences": {"1.B": "MGSSHHHHHHSSGLVPRGSVPRVFVAGGAGFIGSHYVRELVAGAYAGWQGCEVTVLDSLTYAGNLANLAGVRDAVTFVRGDICDGRLLAEVLPGHDVVLNFAAETHVDRSIADSAEFLRTNVQGVQSLMQACLTAGVPTIVQVSTDEVYGSIEAGSWSEDAPLAPNSPYAAAKAGGDLIALAYARTYGLPVRITRCGNNYGPYQFPEKVIPLFLTRLMDGRSVPLYGDGRNVRDWIHVADHCRGIQTVVERGASGEVYHIAGTAELTNLELTQHLLDAVGGSWDAVERVPDRKGHDRRYSLSDAKLRALGYAPRVPFADGLAETVAWYRANRHWWEPLRKQLDAVPHD", "1.A": "MGSSHHHHHHSSGLVPRGSVPRVFVAGGAGFIGSHYVRELVAGAYAGWQGCEVTVLDSLTYAGNLANLAGVRDAVTFVRGDICDGRLLAEVLPGHDVVLNFAAETHVDRSIADSAEFLRTNVQGVQSLMQACLTAGVPTIVQVSTDEVYGSIEAGSWSEDAPLAPNSPYAAAKAGGDLIALAYARTYGLPVRITRCGNNYGPYQFPEKVIPLFLTRLMDGRSVPLYGDGRNVRDWIHVADHCRGIQTVVERGASGEVYHIAGTAELTNLELTQHLLDAVGGSWDAVERVPDRKGHDRRYSLSDAKLRALGYAPRVPFADGLAETVAWYRANRHWWEPLRKQLDAVPHD"}, "smiles": ["OCCOCCO", "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"], "ccd_codes": ["PEG", "NAD"]}, "7kbr__1__1.B_1.C__1.EA_1.IA_1.N": {"sequences": {"1.B": "EPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSN", "1.C": "TPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHLRSAWSHPQFEKLE", "1.A": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAP", "1.D": "MGILPSPGMPALLSLVSLLSVLLMGCVAETGVEVKRPRGVSLSNHHFYEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCR"}, "smiles": ["OCCOCCO", "NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1", "O=S(=O)([O-])[O-]"], "ccd_codes": ["PEG", "WAS", "SO4"]}, "7dcb__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["[Zn+2]", "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["ZN2", "NOS"]}, "8b8x__1__1.A_1.C__1.E": {"sequences": {"1.A": "GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY", "1.C": "HASTNMGLEAIIRKALMGKYDQW"}, "smiles": ["Cc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12"], "ccd_codes": ["A8R"]}, "7nue__1__1.A__1.C": {"sequences": {"1.A": "MSLSKKRKLESGDSGGAGAGGEGAEEENGGEQEAAPPRPRRTKSERDQLYYECYSDVSVHEEMIADQVRTEAYRLGILKNWAALRGKTVLDVGAGTGILSIFCAQAGARRVYAVEASAIWQQAREVVRLNGLEDRVHVLPGPVETVELPERVDAIVSEWMGYGLLHESMLSSVLHARTKWLKEGGLLLPASAELFVAPISDQMLEWRLGFWSQVKQHYGVDMSCMESFATRCLMGHSEIVVQDLSGEDVLARPQRFAQLELARAGLEQELEAGVGGRFRCSCYGSAPLHGFAVWFQVTFPGGDSEKPLVLSTSPLHPATHWKQALLYLNEPVPVEQDTDISGEITLLPSPDNPRRLRILLRYKVGDHEEKTKDFAMEDGSENLYFQG", "1.B": "MSLSKKRKLESGDSGGAGAGGEGAEEENGGEQEAAPPRPRRTKSERDQLYYECYSDVSVHEEMIADQVRTEAYRLGILKNWAALRGKTVLDVGAGTGILSIFCAQAGARRVYAVEASAIWQQAREVVRLNGLEDRVHVLPGPVETVELPERVDAIVSEWMGYGLLHESMLSSVLHARTKWLKEGGLLLPASAELFVAPISDQMLEWRLGFWSQVKQHYGVDMSCMESFATRCLMGHSEIVVQDLSGEDVLARPQRFAQLELARAGLEQELEAGVGGRFRCSCYGSAPLHGFAVWFQVTFPGGDSEKPLVLSTSPLHPATHWKQALLYLNEPVPVEQDTDISGEITLLPSPDNPRRLRILLRYKVGDHEEKTKDFAMEDGSENLYFQG"}, "smiles": ["[H]/N=C(/NCCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"], "ccd_codes": ["LSK"]}, "8gpc__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR"}, "smiles": ["[Zn+2]", "[Zn+2]", "CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)O)N[C@H]1C(=O)O"], "ccd_codes": ["ZN2", "ZN2", "ZZ7"]}, "8ab3__1__1.A_1.B_1.C_1.D__1.L": {"sequences": {"1.A": "MFEKILLSNPSAENPSSLRPRKGIIIGLGQVGLACAYSMLIQDCFDELVLQDIASDKLEGEVMDFSHGMPFIPPTDIKAGTIANEGRNADIVIITAGVAQKEGESRLSLLERNIAIYKKILADVVKYCPEAIILVVTNPVDIMTYATLKITGFPSSRIIGSGTVLDTARFRTLLAKEMDIDPRSVHAYIIGEHGDSEVPVWSTANVGGMKLVPNTWADLPEDEKATLSGIFQKVQNAAYDIIKLKGYTSYAIGLATTDIVKAILNSQERILTVSGLMTGMYGIEDVCLSIPRVVSERGIIKTVNLTLSEDEEKLLQQSAKMLKEVFDKINYHHHHHH", "1.B": "MFEKILLSNPSAENPSSLRPRKGIIIGLGQVGLACAYSMLIQDCFDELVLQDIASDKLEGEVMDFSHGMPFIPPTDIKAGTIANEGRNADIVIITAGVAQKEGESRLSLLERNIAIYKKILADVVKYCPEAIILVVTNPVDIMTYATLKITGFPSSRIIGSGTVLDTARFRTLLAKEMDIDPRSVHAYIIGEHGDSEVPVWSTANVGGMKLVPNTWADLPEDEKATLSGIFQKVQNAAYDIIKLKGYTSYAIGLATTDIVKAILNSQERILTVSGLMTGMYGIEDVCLSIPRVVSERGIIKTVNLTLSEDEEKLLQQSAKMLKEVFDKINYHHHHHH", "1.C": "MFEKILLSNPSAENPSSLRPRKGIIIGLGQVGLACAYSMLIQDCFDELVLQDIASDKLEGEVMDFSHGMPFIPPTDIKAGTIANEGRNADIVIITAGVAQKEGESRLSLLERNIAIYKKILADVVKYCPEAIILVVTNPVDIMTYATLKITGFPSSRIIGSGTVLDTARFRTLLAKEMDIDPRSVHAYIIGEHGDSEVPVWSTANVGGMKLVPNTWADLPEDEKATLSGIFQKVQNAAYDIIKLKGYTSYAIGLATTDIVKAILNSQERILTVSGLMTGMYGIEDVCLSIPRVVSERGIIKTVNLTLSEDEEKLLQQSAKMLKEVFDKINYHHHHHH", "1.D": "MFEKILLSNPSAENPSSLRPRKGIIIGLGQVGLACAYSMLIQDCFDELVLQDIASDKLEGEVMDFSHGMPFIPPTDIKAGTIANEGRNADIVIITAGVAQKEGESRLSLLERNIAIYKKILADVVKYCPEAIILVVTNPVDIMTYATLKITGFPSSRIIGSGTVLDTARFRTLLAKEMDIDPRSVHAYIIGEHGDSEVPVWSTANVGGMKLVPNTWADLPEDEKATLSGIFQKVQNAAYDIIKLKGYTSYAIGLATTDIVKAILNSQERILTVSGLMTGMYGIEDVCLSIPRVVSERGIIKTVNLTLSEDEEKLLQQSAKMLKEVFDKINYHHHHHH"}, "smiles": ["O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O"], "ccd_codes": ["BFP"]}, "7gem__1__1.A_2.A__1.E_1.F": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1", "CS(C)=O"], "ccd_codes": ["NQO", "DMS"]}, "7gkh__1__1.A_1.B__1.J": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "1.B": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cnccc1C1CC1)[C@@H]1CCNc2cc(Cl)c(Cl)cc21"], "ccd_codes": ["QX3"]}, "8i4i__1__1.A__1.C": {"sequences": {"1.A": "MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKRHHHHHH", "1.B": "MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKRHHHHHH"}, "smiles": ["N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"], "ccd_codes": ["LTR"]}, "8b6k__1__1.A__1.G_1.H": {"sequences": {"1.A": "GGDPHMMFGKKKNNGGSSTARYSAGNKYNTLSNNYALSAQQLLNASKIDDIDSMMGFERYVPPQYNGRFDAKDIDQIPGRVGWLTNMHATLVSQETLSSGSNGGGNSNDGERVTTNQGISGVDFYFLDEEGGSFKSTVVYDPYFFIACNDESRVNDVEELVKKYLESCLKSLQIIRKEDLTMDNHLLGLQKTLIKLSFVNSNQLFEARKLLRPILQDNANNNVQRNIYNVAANGSEKVDAKHLIEDIREYDVPYHVRVSIDKDIRVGKWYKVTQQGFIEDTRKIAFADPVVMAFAIATTKPPLKFPDSAVDQIMMISYMIDGEGFLITNREIISEDIEDFEYTPKPEYPGFFTIFNENDEVALLQRFFEHIRDVRPTVISTFNGDFFDWPFIHNRSKIHGLDMFDEIGFAPDAEGEYKSSYCSHMDCFRWVKRDSYLPQGSQGLKAVTQSKLGYNPIELDPELMTPYAFEKPQHLSEYSVSDAVATYYLYMKYVHPFIFSLCTIIPLNPDETLRKGTGTLCEMLLMVQAYQHNILLPNKHTDPIERFYDGHLLESETYVGGHVESLEAGVFRSDLKNEFKIDPSAIDELLQELPEALKFSVEVENKSSVDKVTNFEEIKNQITQKLLELKENNIRNELPLIYHVDVASGYPNIMTTNRLQPDSIKAERDCASCDFNRPGKTCARKLKWAWRGEFFPSKMDEYNMIKRALQNETFPNKNKFSKKKVLTFDELSYADQVIHIKKRLTEYSRKVYHRVKVSEIVEREAIVCQRENPFYVDTVKSFRDRRYEFKGLAKTWKGNLSKIDPSDKHARDEAKKMIVLYDSLQLAHKVILNSFYGYVMRKGSRWYSMEMAGITCLTGATIIQMARALVERVGRPLELDTDGIWCILPKSFPETYFFTLENGKKLYLSYPCSMLNYRVHQKFTNHQYQELKDPLNYIYETHSENTIFFEVDGPYKAMILPSSKEEGKGIKKRYAVFNEDGSLAELKGFELKRRGELQLIKNFQSDIFKVFLEGDTLEGCYSAVASVCNRWLDVLDSHGLMLEDEDLVSLICENRSMSKTLKEYEGQKSTSITTARRLGDFLGEDMVKDKGLQCKYIISSKPFNAPVTERAIPVAIFSADIPIKRSFLRRWTLDPSLEDLDIRTIIDWGYYRERLGSAIQKIITIPAALQGVSNPVPRVEHPDWLKRKIAT"}, "smiles": ["[Ca+2]", "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1"], "ccd_codes": ["CA", "DCP"]}, "7es1__1__1.A__1.C": {"sequences": {"1.A": "MDSGYSSSYAAAAGMHVVICPWLAFGHLLPCLDLAQRLASRGHRVSFVSTPRNISRLPPVRPALAPLVAFVALPLPRVEGLPDGAESTNDVPHDRPDMVELHRRAFDGLAAPFSEFLGTACADWVIVDVFHHWAAAAALEHKVPCAMMLLGSAHMIASIADRRLERAETESPAAAGQGRPAAAPTFEVARMKLIRTKGSSGMSLAERFSLTLSRSSLVVGRSCVEFEPETVPLLSTLRGKPITFLGLMPPLHEGRREDGEDATVRWLDAQPAKSVVYVALGSEVPLGVEKVHELALGLELAGTRFLWALRKPTGVSDADLLPAGFEERTRGRGVVATRWVPQMSILAHAAVGAFLTHCGWNSTIEGLMFGHPLIMLPIFGDQGPNARLIEAKNAGLQVARNDGDGSFDREGVAAAIRAVAVEEESSKVFQAKAKKLQEIVADMACHERYIDGFIQQLRSYKDLEHHHHHH"}, "smiles": ["C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O)C3"], "ccd_codes": ["JDF"]}, "8e1t__1__1.A__1.D": {"sequences": {"1.A": "SKRNVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENWPACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILDAIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDEDTLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSDYDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVDGIVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGWSFVKDNNDYYDNAARILKQMFHVAERH"}, "smiles": ["O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O"], "ccd_codes": ["I7P"]}, "8qqy__1__1.A__1.B": {"sequences": {"1.A": "GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG"}, "smiles": ["COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1F"], "ccd_codes": ["WT3"]}, "7sel__1__1.A__1.C": {"sequences": {"1.A": "MDYKDDDDKGENLYFQGSHNDKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQRGMAACQTLFTILDSEQEKDEGKRVIERATGDVEFRNVTFTYPGRDVPALRNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGEILMDGHDLREYTLASLRNQVALVSQNVHLFNDTVANNIAYARTEQYSREQIEEAARMAYAMDFINKMDNGLDTVIGENGVLLSGGQRQRIAIARALLRDSPILILDEATSALDTESERAIQAALDELQKNRTSLVIAHRLSTIEKADEIVVVEDGVIVERGTHNDLLEHRGVYAQLHKMQFGQ", "1.B": "MDYKDDDDKGENLYFQGSHNDKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQRGMAACQTLFTILDSEQEKDEGKRVIERATGDVEFRNVTFTYPGRDVPALRNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGEILMDGHDLREYTLASLRNQVALVSQNVHLFNDTVANNIAYARTEQYSREQIEEAARMAYAMDFINKMDNGLDTVIGENGVLLSGGQRQRIAIARALLRDSPILILDEATSALDTESERAIQAALDELQKNRTSLVIAHRLSTIEKADEIVVVEDGVIVERGTHNDLLEHRGVYAQLHKMQFGQ"}, "smiles": ["Cc1c(/C=C/C(=O)O)ccc2ccc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)cc12", "Cc1c(/C=C/C(=O)O)ccc2ccc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)cc12"], "ccd_codes": ["95X", "95X"]}, "7fyr__1__1.A__1.B": {"sequences": {"1.A": "GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA"}, "smiles": ["CC1(c2ccc(Cl)c(Cl)c2)C(=O)NC(=S)NC1=O"], "ccd_codes": ["W9F"]}, "7sv1__1__1.A__1.C_1.D": {"sequences": {"1.A": "HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK"}, "smiles": ["[Zn+2]", "NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1"], "ccd_codes": ["ZN2", "U6V"]}, "7wrg__1__1.A__1.C_1.D": {"sequences": {"1.A": "MGKGDSIIVAVRVRPFNDREKTRNCKLVIEMPDEETTVIRDPKTNDEKRFTYDHSYWSHDGFSEKKNGYLEPTDPHYADQRRVFEDLGRGVLANAWAGYNCSLFAYGQTGSGKSYSIVGFKNNKGIVPIVCEELFKQIADNKKKNMQFEVFVSMMEIYCEKVRDLLSSTPPPKGGLKVREHPKNGFYVENLTTVPVNSFKEIEAKIEEGTKSRTIAATQMNATSSRAHTIVKITFNQKSSKQAGGTSMKKSEINLVDLAGSERQSAAGTEGDRLKEGIVINQSLTTLGRVIKALHDSQKAKSGKKTQIPYRDSVLTCLLKNALGGNSKTIMIAAISPADINFEETLSTLRFADRAKSIKTNAVVNENQTERALRELREENLRLQSQIQGGTAGDASNEEIEKLRRQLAENQKEMEEMEKSWQQKIAEEAAKHASGASEKVEMEAKKKKMCHLWNLNEDPALTNVIVHFIPVGESVVGNKPTSSGNFIQMSGLSILPQHVTLKNDGNNQIHLSPCSEDLDIFINGKPVHGETQLQQNDRVFFGGNHLYVFNNPTKKGIRTDITYENAQAEIAQNHAAALGNRGLGGGSKRDLILEEELMSTLPLVQRANAMATELGRNVKFEIVLVSPEMRGLTSGLTEIWVKVHNISEDTYFLWEKSRFMNRYYGMQEMYEAKQDGSEDWNMPKERDPFYEPPDSPVFIASSVVFLQSLAYLIDVEEQFPIVDLSGQEIGLLTVGLSPCSTTGKELRGEYVEDPDQLIGKNIAFKVKVISAVGLPRRILKSNCKYRFFGSKKMTTTATVSGNTPAYGHEETFQFKPVTKEVADYLANSNLYITFWGTQRPRGASSRKNSISTIGSNEAREGPNKAKRVERLVHQAKTSENRNISVKALETVLKGVDDNENRKTRKQSMKKAGSTTIKSRSGSKKPKAKGTKLLEVLFQGPHHHHHHGSGSGSWSHPQFEK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG"]}, "8q0t__1__1.A__1.C": {"sequences": {"1.A": "SNAQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ", "1.B": "SNAQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ"}, "smiles": ["COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC", "COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC"], "ccd_codes": ["IJJ", "IJJ"]}, "7t61__1__1.B_1.C__1.L": {"sequences": {"1.B": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.C": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR", "1.A": "MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR"}, "smiles": ["O=C(/N=C\\c1ccccc1)N[C@]1(C(=O)Nc2nnn[nH]2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21"], "ccd_codes": ["FCU"]}, "8fo5__1__1.A_1.B__1.E": {"sequences": {"1.A": "QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS", "1.B": "QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS"}, "smiles": ["CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1"], "ccd_codes": ["Y4U"]}, "8a0b__1__1.A__1.D_1.H": {"sequences": {"1.A": "MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH"}, "smiles": ["[Zn+2]", "O=C([C@H]1C[C@@H](c2ccccc2)C[NH2+]1)N1Cc2ccccc2C1"], "ccd_codes": ["ZN2", "KRU"]}, "8er0__1__1.A__1.C_1.D": {"sequences": {"1.A": "MTSSSHHHHHHSSGKLMTLKPANKNMTLLKHKKITIIGAGPVGLTMARLLQQNGVDITVYERDKDQDARIFGGTLDLHRDSGQEAMKRAGLLQTYYDLALPMGVNIVDEKGNILTTKNVRPENRFDNPEINRNDLRTILLNSLQNDTVIWDRKLVTLEPDKEKWILTFEDKSSETADLVIIANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEVNCPGFFQLCNGNRLMAAHQGNLLFANPNNNGALHFGISFKTPDEWKSKTRVDFQDRNSVVDFLLKKFSDWDERYKELIRLTSSFVGLATRIFPLDKSWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLMDALILSDNLTNGKFNSIEEAIENYEQQMFAYGREAQAESIINETEMFSLDFSFQKLMNL"}, "smiles": ["Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1C2", "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C"], "ccd_codes": ["TDC", "FAD"]}, "7dpk__1__1.A_1.B__1.C_1.D": {"sequences": {"1.A": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY", "1.B": "GPHMSDHKFLTQAVEEAYKGVDCGDGGPFGAVIVHNNEVVASCHNMVLKYTDPTAHAEVTAIREACKKLNKIELSECEIYASCEPCPMCFGAIHLSRLKRLVYGAKAEAAIAIGFDDFIADALRGTGVYQKSSLEIKKADGNGAAIAEQVFQNTKEKFRLY"}, "smiles": ["O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", "[Zn+2]"], "ccd_codes": ["4UO", "ZN2"]}, "7vej__1__1.A__1.C_1.F_1.G": {"sequences": {"1.A": "MNHKVHHHHHHLQENLYFQGMGAEPQQLHVVFFPIMAHGHMIPTLDIARLFAARNVRATIITTPLNAHTFTKAIEMGKKNGSPTIHLELFKFPAQDVGLPEGCENLEQALGSSLIEKFFKGVGLLREQLEAYLEKTRPNCLVADMFFPWATDSAAKFNIPRLVFHGTSFFSLCALEVVRLYEPHKNVSSDEELFSLPLFPHDIKMMRLQLPEDVWKHEKAEGKTRLKLIKESELKSYGVIVNSFYELEPNYAEFFRKELGRRAWNIGPVSLCNRSTEDKAQRGKQTSIDEHECLKWLNSKKKNSVIYICFGSTAHQIAPQLYEIAMALEASGQEFIWVVRNNNNNDDDDDDSWLPRGFEQRVEGKGLIIRGWAPQVLILEHEAIGAFVTHCGWNSTLEGITAGVPMVTWPIFAEQFYNEKLVNQILKIGVPVGANKWSRETSIEDVIKKDAIEKALREIMVGDEAEERRSRAKKLKEMAWKAVEEGGSSYSDLSALIEELRGYHA"}, "smiles": ["OCCO", "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"], "ccd_codes": ["EDO", "U2F", "KMP"]}, "8dsm__1__1.A_1.B__1.J": {"sequences": {"1.A": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH", "1.B": "MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHHLEHHHHHH"}, "smiles": ["O=C(/C=C/c1cccnc1)NCCc1ccc(-c2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3s2)cc1"], "ccd_codes": ["TK0"]}, "8bir__1__1.A_1.B__1.D": {"sequences": {"1.A": "MRGSHHHHHHENLYFQGSMLIDLITSYRKTAAIYTFVDAGLSIHFKNGDYVDINKLASQYGIDYSRLNRLCDFLIEIGVLVSSDHGVALSEECSALADPNSVEFLTVKYEINSEHWDSWLMYPKSLLENNGKSAFEMVHGKSFFEHLDSNKGLKSDFDALMSKYTNKIIKELLVIYDFDKHNRILDLGGGDGELLIRISEQVKGKDYTVLDRYNEVPISEGINFIKGDFFKPIPTGYDLYILKNVLHNWPDNDAISILKNCREAMDNNATLLIITLMKKPQSLVVKSVDILMDMLFSAKQRYLSEFEDIANQAGLVIRHYKDLDEIFSLIELKVK", "1.B": "MRGSHHHHHHENLYFQGSMLIDLITSYRKTAAIYTFVDAGLSIHFKNGDYVDINKLASQYGIDYSRLNRLCDFLIEIGVLVSSDHGVALSEECSALADPNSVEFLTVKYEINSEHWDSWLMYPKSLLENNGKSAFEMVHGKSFFEHLDSNKGLKSDFDALMSKYTNKIIKELLVIYDFDKHNRILDLGGGDGELLIRISEQVKGKDYTVLDRYNEVPISEGINFIKGDFFKPIPTGYDLYILKNVLHNWPDNDAISILKNCREAMDNNATLLIITLMKKPQSLVVKSVDILMDMLFSAKQRYLSEFEDIANQAGLVIRHYKDLDEIFSLIELKVK"}, "smiles": ["O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21"], "ccd_codes": ["QOI"]}, "8ivr__1__1.A__1.B": {"sequences": {"1.A": "LHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["Cc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1"], "ccd_codes": ["SIU"]}, "7gh6__1__1.A_2.A__2.B": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12"], "ccd_codes": ["Q2U"]}, "7dut__1__2.A__2.B_2.C": {"sequences": {"2.A": "MIVTVINQKGGVGKTTTSVNLSYYLSKEKKTGLLDLDPEGGATISYGMKRELKELPLGEKSVNIFNVEVFPAHIGLLKLELNGDVEEISNKIKEIGKQFDFLVIDTPPNLGTLAISAMLVADRIVSPVTPQPLALEAIKNLDSRLKSIGKNAYSFTNFSKKVVKLDNLSSVKFTEITIPPSRLFIEASRLGVPALRYEEVRIKKPKLANYYQQLAKVISE", "1.A": "MIVTVINQKGGVGKTTTSVNLSYYLSKEKKTGLLDLDPEGGATISYGMKRELKELPLGEKSVNIFNVEVFPAHIGLLKLELNGDVEEISNKIKEIGKQFDFLVIDTPPNLGTLAISAMLVADRIVSPVTPQPLALEAIKNLDSRLKSIGKNAYSFTNFSKKVVKLDNLSSVKFTEITIPPSRLFIEASRLGVPALRYEEVRIKKPKLANYYQQLAKVISE"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]"], "ccd_codes": ["ADP", "MG", "ADP", "MG"]}, "8tn6__1__1.A__1.D": {"sequences": {"1.A": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.B": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK", "1.C": "SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK"}, "smiles": ["CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1", "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1", "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1"], "ccd_codes": ["RPB", "RPB", "RPB"]}, "7fgm__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMG", "1.B": "RQIVERQPRMLDFRVEYRDRNVDVVLEDTCTVGEIKQILENELQIPVSKMLLKGWKTGDVEDSTVLKSLHLPKNNSLYVLT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "O=P([O-])([O-])[O-]"], "ccd_codes": ["ADP", "MG", "PO4"]}, "7p5n__1__1.A__1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC"}, "smiles": ["CCCC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1"], "ccd_codes": ["5RQ"]}, "8q0u__1__1.A__1.D": {"sequences": {"1.A": "SNAQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ"}, "smiles": ["COc1ccc(-c2noc(C(=O)N[C@@H](C#N)Cc3ccc(C(=O)N4CCC4)cc3)n2)cc1OC"], "ccd_codes": ["IKG"]}, "7yjb__1__1.A_2.A__2.B": {"sequences": {"1.A": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV", "2.A": "MASATIPAPAPRKMERAEGPASVLAIGTAVPPNVVYQKDYPDFYFGVTNSNHKTELKDKFQRMCDKSCVSKRHLYLTEEILKANPSLCAYWEPSLDLRQDIVVVEVPKLGKQAASAAIKEWGQPKSKITHLIFCTTSGVDMPGADWALAKLLGLRSSVKRLVLYMQGCYGGGTVLRIAKDLAENNKGARVLVVCSEITAITFRGPSDTHLDSLVGQALFGDGASALIVGSDPVPAVERAWFELHWTGSDILPNSDGAIDGHLKEVGLTFHLMKDVPAIISKNIGGILKDALAKVFPAAHDQLDSSGTTAAAPPPPTYNDLFWITHPGGPAILDQVEDRLGLRKDKLASTRAVLDQFGNMSSATVLFIMDEMRKRSVEQQLGTTGEGHEWGLLLGFGPGLTCETVVLRSVPLV"}, "smiles": ["O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21"], "ccd_codes": ["ERD"]}, "7z5u__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGSSHHHHHHSSGENLYFQGGTDHDKFLDDAEKHYLPKTYTFDNGTFIIRAGDKVSEEKIKRLYWASREVKSQFHRVVGNDKALEVGNADDVLTMKIFNSPEEYKFNTNINGVSTDNGGLYIEPRGTFYTYERTPQQSIFSLEELFRHEYTHYLQARYLVDGLWGQGPFYEKNRLTWFDEGTAEFFAGSTRTSGVLPRKLILGYLAKDKVDHRYSLKKTLNSGYDDSDWMFYNYGFAVAHYLYEKDMPTFIKMNKAILNTDVKSYDEIIKKLSDDANKNTEYQNHIQELVDKYQGAGIPLVSDDYLKDHGYKKASEVYSEISKAASLTNTSVTAEKSQYFNTFTLRGTYTGETSKGEFKDWDEMSKKLDGTLESLAKNSWSGYKTLTAYFTNYRVTSDNKVQYDVVFHGVLTDNG"}, "smiles": ["[Zn+2]", "CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)[C@@H](CC(C)C)C(=O)NO)nn1"], "ccd_codes": ["ZN2", "IFW"]}, "8hgd__1__1.A__1.B_1.C": {"sequences": {"1.A": "MGMPTLPRTFDDIQSRLINATSRVVPMQRQIQGLKFLMSAKRKTFGPRRPMPEFVETPIPDVNTLALEDIDVSNPFLYRQGQWRAYFKRLRDEAPVHYQKNSPFGPFWSVTRFEDILFVDKSHDLFSAEPQIILGDPPEGLSVEMFIAMDPPKHDVQRSSVQGVVAPKNLKEMEGLIRSRTGDVLDSLPTDKPFNWVPAVSKELTGRMLATLLDFPYEERHKLVEWSDRMAGAASATGGEFADENAMFDDAADMARSFSRLWRDKEARRAAGEEPGFDLISLLQSNKETKDLINRPMEFIGNLTLLIVGGNDTTRNSMSGGLVAMNEFPREFEKLKAKPELIPNMVSEIIRWQTPLAYMRRIAKQDVELGGQTIKKGDRVVMWYASGNRDERKFDNPDQFIIDRKDARNHMSFGYGVHRCMGNRLAELQLRILWEEILKRFDNIEVVEEPERVQSNFARGYSRLMVKLTPNSLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "CO"], "ccd_codes": ["HEM", "MOH"]}, "8cp7__1__1.A__1.B": {"sequences": {"1.A": "GADYDLKFGMNAGTSCNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQCQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA"}, "smiles": ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O"], "ccd_codes": ["SLB"]}, "7gfb__1__1.A_2.A__2.E": {"sequences": {"1.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ", "2.A": "SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ"}, "smiles": ["O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21"], "ccd_codes": ["NSR"]}, "7esb__1__1.A__1.B_1.C_1.D_1.E": {"sequences": {"1.A": "MNSSKETKSEPSDSKKLMDQPYSKTDFLMGTVVTLKIYDKGKEDVLDKGFDRIKDLAAKITTSDSEKTSEVDKINEQAGKKPVKVSEDVYYLIQEGLKYSENSGGSFDITIGPLTSLWHIGFSDARKPSQAEIDAVLPLINYKDVKMNDKDQTVYLEKEGMELDLGAIAKGFITDETLKVFKENKVTTSIIDLGGNIYVQGNNPNGNKWNVGIQDPFSPRGSVIGKLPESNMSIVTSGIYERYLEVDGKTYHHILDPKTGYPFDNDIAGVSIVSKKSIDGDGLSTATFSKGIKGGMDYIEQFEGVDAIFISKEKKVYETSGLKGQFELTDKDFQMDTLKK"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", "[Mg+2]", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["ATP", "MG", "MG", "MG"]}, "7okc__1__1.A_2.A__2.B": {"sequences": {"1.A": "GSHMIDKSAFVHPTAIVEEGASIGANAHIGPFCIVGPHVEIGEGTVLKSHVVVNGHTKIGRDNEIYQFASIGEVNQDLKYAGEPTRVEIGDRNRIRESVTIHRGTVQGGGLTKVGSDNLLMINAHIAHDCTVGNRCILANNATLAGHVSVDDFAIIGGMTAVHQFCIIGAHVMVGGCSGVAQDVPPYVIAQGNHATPFGVNIEGLKRRGFSREAITAIRNAYKLIYRSGKTLDEVKPEIAELAETYPEVKAFTDFFARSTRGLIR", "2.A": "GSHMIDKSAFVHPTAIVEEGASIGANAHIGPFCIVGPHVEIGEGTVLKSHVVVNGHTKIGRDNEIYQFASIGEVNQDLKYAGEPTRVEIGDRNRIRESVTIHRGTVQGGGLTKVGSDNLLMINAHIAHDCTVGNRCILANNATLAGHVSVDDFAIIGGMTAVHQFCIIGAHVMVGGCSGVAQDVPPYVIAQGNHATPFGVNIEGLKRRGFSREAITAIRNAYKLIYRSGKTLDEVKPEIAELAETYPEVKAFTDFFARSTRGLIR", "3.A": "GSHMIDKSAFVHPTAIVEEGASIGANAHIGPFCIVGPHVEIGEGTVLKSHVVVNGHTKIGRDNEIYQFASIGEVNQDLKYAGEPTRVEIGDRNRIRESVTIHRGTVQGGGLTKVGSDNLLMINAHIAHDCTVGNRCILANNATLAGHVSVDDFAIIGGMTAVHQFCIIGAHVMVGGCSGVAQDVPPYVIAQGNHATPFGVNIEGLKRRGFSREAITAIRNAYKLIYRSGKTLDEVKPEIAELAETYPEVKAFTDFFARSTRGLIR"}, "smiles": ["CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl", "CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl", "CNC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(=O)CSc1ccccc1Cl"], "ccd_codes": ["VFE", "VFE", "VFE"]}, "7vtf__1__1.A_1.B__1.F": {"sequences": {"1.A": "MREKDYVVIIGSANIDVAGYSHESLNYADSNPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN", "1.B": "MREKDYVVIIGSANIDVAGYSHESLNYADSNPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN"}, "smiles": ["Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"], "ccd_codes": ["CTN"]}, "7o2t__1__1.A_2.A__1.B": {"sequences": {"1.A": "MGSSHHHHHHSSGLVPRGSHMASNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDDAPAWQPS", "2.A": "MGSSHHHHHHSSGLVPRGSHMASNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDDAPAWQPS"}, "smiles": ["N#CCc1ccc(OC[C@@H](O)Cn2cnc3ccc(Cl)cc3c2=O)cc1"], "ccd_codes": ["V0E"]}, "7w3s__1__1.B_1.D__1.F": {"sequences": {"1.B": "MKAIPPKIWFETQLKGSGLDKKFQIDELIETQSSVRVFANKKYLPDTETINEALTKVTAVNVSGDKSGYFQNGLPFPNEAGYFEKIPVGHPELLSPIERLTGSKKIVSSHSLVTASGGYPLTNPLLPYRKPIRVSIFSLAGPSFENNYLHYRLFLLDSVQKIIDSPLFSHLHDGLPIQFDEAKKELGEYDTNKLMARIRLGFPYLARFSSGGFYPSFSKSNAIIFLSEAYFRYQLEDVSLLLASVNQTGKETGKAALLKATAVGMGFFAKIDCGYDIQHIIFPYYLRAYKKLLSEHKFPWIAKIEFPIFNEIQQEQFDSIFEDYDGPTKVYRSTRDVLEFREEEIEKYLPAAINPSDAFALTGNEWGYGSVESMIGNNSSIRFDQVHHMNPLILDPSHHVEAQINKDHGVELT", "1.D": "MKAIPPKIWFETQLKGSGLDKKFQIDELIETQSSVRVFANKKYLPDTETINEALTKVTAVNVSGDKSGYFQNGLPFPNEAGYFEKIPVGHPELLSPIERLTGSKKIVSSHSLVTASGGYPLTNPLLPYRKPIRVSIFSLAGPSFENNYLHYRLFLLDSVQKIIDSPLFSHLHDGLPIQFDEAKKELGEYDTNKLMARIRLGFPYLARFSSGGFYPSFSKSNAIIFLSEAYFRYQLEDVSLLLASVNQTGKETGKAALLKATAVGMGFFAKIDCGYDIQHIIFPYYLRAYKKLLSEHKFPWIAKIEFPIFNEIQQEQFDSIFEDYDGPTKVYRSTRDVLEFREEEIEKYLPAAINPSDAFALTGNEWGYGSVESMIGNNSSIRFDQVHHMNPLILDPSHHVEAQINKDHGVELT", "1.C": "MKAIPPKIWFETQLKGSGLDKKFQIDELIETQSSVRVFANKKYLPDTETINEALTKVTAVNVSGDKSGYFQNGLPFPNEAGYFEKIPVGHPELLSPIERLTGSKKIVSSHSLVTASGGYPLTNPLLPYRKPIRVSIFSLAGPSFENNYLHYRLFLLDSVQKIIDSPLFSHLHDGLPIQFDEAKKELGEYDTNKLMARIRLGFPYLARFSSGGFYPSFSKSNAIIFLSEAYFRYQLEDVSLLLASVNQTGKETGKAALLKATAVGMGFFAKIDCGYDIQHIIFPYYLRAYKKLLSEHKFPWIAKIEFPIFNEIQQEQFDSIFEDYDGPTKVYRSTRDVLEFREEEIEKYLPAAINPSDAFALTGNEWGYGSVESMIGNNSSIRFDQVHHMNPLILDPSHHVEAQINKDHGVELT", "2.A": "MKAIPPKIWFETQLKGSGLDKKFQIDELIETQSSVRVFANKKYLPDTETINEALTKVTAVNVSGDKSGYFQNGLPFPNEAGYFEKIPVGHPELLSPIERLTGSKKIVSSHSLVTASGGYPLTNPLLPYRKPIRVSIFSLAGPSFENNYLHYRLFLLDSVQKIIDSPLFSHLHDGLPIQFDEAKKELGEYDTNKLMARIRLGFPYLARFSSGGFYPSFSKSNAIIFLSEAYFRYQLEDVSLLLASVNQTGKETGKAALLKATAVGMGFFAKIDCGYDIQHIIFPYYLRAYKKLLSEHKFPWIAKIEFPIFNEIQQEQFDSIFEDYDGPTKVYRSTRDVLEFREEEIEKYLPAAINPSDAFALTGNEWGYGSVESMIGNNSSIRFDQVHHMNPLILDPSHHVEAQINKDHGVELT"}, "smiles": ["Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"], "ccd_codes": ["AR6", "AR6"]}, "8jb3__1__1.A__1.B": {"sequences": {"1.A": "RYRVEYHLKSHRKDEFIDWVKGLLASPFVLHAVSHEGDYNDDLATTQRVRSQYADIFKDIEGLIKDKIEFDSRNMSQDEIEDGASSQSLNILGQSRLNLLVPSIGTFFTELPLEQAFLWEDSQRAISARRMVAPSFNDIRHILNTAQIFHFKKQENLHNGKVLRLVTFAGDVTLYEDGGSLVYTNPVIPYILKLLRCGINVGIVTAAGYDEAGTYENRLKGLIVALHDSTDIPVSQKQNLTIMGGESSYLFRYYEDPEEDNFGFRQIDKEEWLLPRMKAWSLEDVEKTLDFAERTLNRLRKRLNLPSEISIIRKVRAVGIVPGERYDEASKRQVPVKLDREQLEEIVLTLQNTLESFAPSRRIQFSCFDGGSDVWCDIGGKDLGVRSLQQFYNPESPIQPSETLHVGDQFAPVGSANDFKARLAGCTLWIASPQETVNYLHRLLETDHHHHHHHH"}, "smiles": ["O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["NOS"]}, "7xqv__1__1.A__1.D_1.E": {"sequences": {"1.A": "SMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGLEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQAR", "1.B": "MGGWSHPQFEKGGSGENLYFQGGTEVQLQASGGGFVQPGGSLRLSCAASGDTWWSSAMGWFRQAPGKEREFVSAISFYPTEYTYYADSKGRFTISRDNSKNTVYLQMNSLRAEDTATYYCAWIAWGPWMRTSWYWGQGTQVTVSS"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]"], "ccd_codes": ["GNP", "MG"]}, "7tsb__1__1.A_2.A__2.B_2.C_2.F": {"sequences": {"1.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKL", "2.A": "CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKL"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1", "CNCC#Cc1cc(C)cc(N)n1"], "ccd_codes": ["HEM", "BH4", "K9C"]}, "7vte__1__1.A__1.F": {"sequences": {"1.A": "MREKDYVVIIGSANIDVAGYSHESLNYADSNPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN", "1.B": "MREKDYVVIIGSANIDVAGYSHESLNYADSNPGKIKFTPGGVGRNIAQNLALLGNKAWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDNTGEMLVAINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANVPVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVAAWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMMAGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENAECLN"}, "smiles": ["O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["URI", "URI"]}, "7ef7__1__1.A__1.B_1.C": {"sequences": {"1.A": "MDFSPINCLIFALDDTLYPLKTGIAPAVKKNIDDFLVEKFGFSESKASSLRVELFKTYGSTLAGLRALGHDVHPDEYHSFVHGRLPYGSIEPNNKLRNLLNKIKQRKIIFTNSDKNHAVKVLKKLGLEDCFEEMICFETMNPNLFGSTTRPDEYPVVLKPSLTAMDICIRVANVDPRRTVFLDDNIHNITAGKSVGLRTILVGRAEKTKDADYAVETVTEIATAVPEIWATATATGGFDVGGERIRRSKS"}, "smiles": ["[Mg+2]", "O=c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1"], "ccd_codes": ["MG", "XMP"]}, "8one__1__2.A__2.F_2.K": {"sequences": {"2.A": "GSSDRPRGRDPVNPEKLLVITVATAETEGYLRFLRSAEFFNYTVRTLGLGEEWRGGDVARTVGGGQKVRWLKKEMEKYADREDMIIMFVDSYDVILAGSPTELLKKFVQSGSRLLFSAESFCWPEWGLAEQYPEVGTGKRFLNSGGFIGFATTIHQIVRQWKYKDDDSDQLFYTRLYLDPGLREKLSLNLDHKSRIFQNLNGALDEVVLKFDRNRVRIRNVAYDTLPIVVHGNGPTKLQLNYLGNYVPNGWTPEGGCGFCNQDRRTLPGGQPPPRVFLAVFVEQPTPFLPRFLQRLLLLDYPPDRVTLFLHNNEVFHEPHIADSWPQLQDHFSAVKLVGPEEALSPGEARDMAMDLCRQDPECEFYFSLDADAVLTNLQTLRILIEENRKVIAPMLSRHGKLWSNFWGALSPDEYYARSEDYVELVQRKRVGVWNVPYISQAYVIRGDTLRMELPQRDVFSGSDTDPDMAFCKSFRDKGIFLHLSNQHEFGRLLATSRYDTEHLHPDLWQIFDNPVDWKEQYIHENYSRALEGEGIVEQPCPDVYWFPLLSEQMCDELVAEMEHYGQWSGGRHEDSRLAGGYENVPTVDIHMKQVGYEDQWLQLLRTYVGPMTESLFPGYHTKARAVMNFVVRYRPDEQPSLRPHHDSSTFTLNVALNHKGLDYEGGGCRFLRYDCVISSPRKGWALLHPGRLTHYHEGLPTTWGTRYIMVSFVDPAAA", "1.A": "GSSDRPRGRDPVNPEKLLVITVATAETEGYLRFLRSAEFFNYTVRTLGLGEEWRGGDVARTVGGGQKVRWLKKEMEKYADREDMIIMFVDSYDVILAGSPTELLKKFVQSGSRLLFSAESFCWPEWGLAEQYPEVGTGKRFLNSGGFIGFATTIHQIVRQWKYKDDDSDQLFYTRLYLDPGLREKLSLNLDHKSRIFQNLNGALDEVVLKFDRNRVRIRNVAYDTLPIVVHGNGPTKLQLNYLGNYVPNGWTPEGGCGFCNQDRRTLPGGQPPPRVFLAVFVEQPTPFLPRFLQRLLLLDYPPDRVTLFLHNNEVFHEPHIADSWPQLQDHFSAVKLVGPEEALSPGEARDMAMDLCRQDPECEFYFSLDADAVLTNLQTLRILIEENRKVIAPMLSRHGKLWSNFWGALSPDEYYARSEDYVELVQRKRVGVWNVPYISQAYVIRGDTLRMELPQRDVFSGSDTDPDMAFCKSFRDKGIFLHLSNQHEFGRLLATSRYDTEHLHPDLWQIFDNPVDWKEQYIHENYSRALEGEGIVEQPCPDVYWFPLLSEQMCDELVAEMEHYGQWSGGRHEDSRLAGGYENVPTVDIHMKQVGYEDQWLQLLRTYVGPMTESLFPGYHTKARAVMNFVVRYRPDEQPSLRPHHDSSTFTLNVALNHKGLDYEGGGCRFLRYDCVISSPRKGWALLHPGRLTHYHEGLPTTWGTRYIMVSFVDPAAA"}, "smiles": ["[Mn+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mn+2]", "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O"], "ccd_codes": ["MN", "UPG", "MN", "UPG", "HSR-HSR", "HSR-HSR"]}, "7va2__1__1.A__1.D_1.E": {"sequences": {"1.A": "MQNPQNLIWIALEMTGLDPDRDVIIEMATIVTDSDLNTLAEGPVIAIHQPEEILAGMDEWNTRQHGQSGLTQRVRESTVSMAEAEAQTLAFLEQWVPKRSSPICGNSICQDRRFLYRHMPRLEGYFHYRNLDVSTLKELAARWAPQVRESFKKGNTHLALDDIRESIAELRHYRDHFIKL", "1.B": "MQNPQNLIWIALEMTGLDPDRDVIIEMATIVTDSDLNTLAEGPVIAIHQPEEILAGMDEWNTRQHGQSGLTQRVRESTVSMAEAEAQTLAFLEQWVPKRSSPICGNSICQDRRFLYRHMPRLEGYFHYRNLDVSTLKELAARWAPQVRESFKKGNTHLALDDIRESIAELRHYRDHFIKL"}, "smiles": ["O=P([O-])([O-])[O-]", "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"], "ccd_codes": ["PO4", "CPG"]}, "7p97__1__1.A__1.C_1.D_1.E": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSSSARLQVDKLAMSPVSVAQRNTGIWAVVPLKAPECAKTRLAGVLSHAARQALFFSMASHVIGTLRASPRIASLLVVTPSESTAEMARAAGAEILWGPPDEGMANACSRAMAHIAAAGGERVMFVPGDLPLLDEAAIDMLSRAPVDAIGMAPNRDGHGTNGLICRPGAIPLFFSGPSFSAHQNAARRAGIDVWVVRSREWALDVDLPADLEEFESSVRDAKRRVLCQN"}, "smiles": ["Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", "[Mg+2]", "[Mg+2]"], "ccd_codes": ["6WI", "MG", "MG"]}, "7f1u__1__1.A_1.B__1.E": {"sequences": {"1.A": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.B": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.C": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA", "1.D": "MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA"}, "smiles": ["CSC/C=C(/NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "CSC/C=C(/NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O", "CSC/C=C(/NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O"], "ccd_codes": ["3LM", "3LM", "3LM"]}, "7qan__1__1.A__1.C_1.D": {"sequences": {"1.A": "MAHHHHHHSSGLEVLFQGPMIEIPSAATASPQYPQRRACPYRPAGGYERPVTRVRLYDGRPAWLVTGHETARQVLLDAATFSSDRQHPAFPALAARFEAARAVRNFIGMDPPEHTAQRRMLISGFTAKRVATLRPAITEIVDSLLDEVVRRGPGVDLVATFTLPVPSVVICRLLGVPYADHEFFEHQSRRIAAGTSTAAESADAFGQLKRYLLGLIETKGRGGEDMLDVLVDEQVATGTVTTPDLVDLALLLLVAGHETTASTLALGVALLLEQDGGAVAADPTRVGAVVEEILRHTAVADGVARFATRDTEVAGVRIAAGDAVVVALSAANRDPGPFPDPDRFDPRRGGRQHVTFGHGPHQCIGANLARAELEIALSRLFTRLPTLALAVPVEELGGKEAGGVQGVQRLPVTW"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "OCCOCCOCCO"], "ccd_codes": ["HEM", "PGE"]}, "7wdg__1__1.A__1.C_1.D_1.E_1.F_1.G": {"sequences": {"1.A": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLLTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH", "1.B": "GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLLTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "NO", "Oc1ccccc1", "O=C(CCCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)O", "O=C(CCCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)O"], "ccd_codes": ["HEM", "HOA", "IPH", "IC6", "IC6"]}, "8tqv__1__1.A__1.C": {"sequences": {"1.A": "IDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADR"}, "smiles": ["COCC1(CN(C)C(=O)c2ccc(CCn3cc(-c4ccc(-c5cc(OC)ccc5OC)nc4)nn3)cc2)CC1"], "ccd_codes": ["JS9"]}, "7stq__1__1.A_2.A__1.B_1.D_1.E": {"sequences": {"1.A": "TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLDFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQLEDRFYKANRAHTFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPYLLDVICPHQEHVLPMIPSGGTFNDVITEGDGRLEHHHHHH", "2.A": "TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLDFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQLEDRFYKANRAHTFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPYLLDVICPHQEHVLPMIPSGGTFNDVITEGDGRLEHHHHHH"}, "smiles": ["[Mg+2]", "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1", "Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O)c(N)n1"], "ccd_codes": ["MG", "CIE", "TZD"]}, "8duh__1__1.A__1.C": {"sequences": {"1.A": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS", "1.B": "MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS"}, "smiles": ["C[C@@H]1CCCN1CCOc1ccc([C@@H]2c3ccc(O)cc3CC3(CC3)N2C(=O)c2ccccc2)cc1"], "ccd_codes": ["TVL"]}, "8crl__1__1.A__1.C": {"sequences": {"1.A": "GSHMMYFIDNNNEKDPRINLAVEEFILTELNLDEPVLLFYINKPSIIIGRNQNTVEEIDTEYVEKNDVIVVRRLSGGGAVYHDEGNLNFSFITEDDGESFHNFAKFTQPIVEALKRLGVNAELKGRNDLLIDGFKVSGNAQFATKGKMFSHGTLMYDLNLDNVAASLKPRKDKIESKGIKSVRSRVANISDFMDQEMTTEEFRDLLLLYIFGVEKVEDVKEYKLTAADWEKIHEISAKRYGNWDWNYGKSPKFDLTRTKRFPVGAVDVRLNVQKGVITDIKIFGDFFGVKNVADIEEKLVNTTYKREVLAEALVDIDVKEYFGNITKDEFLDLLY"}, "smiles": ["Nc1ncnc2c1ncn2CC(=O)NCCCNC(=O)CCCC[C@@H]1CCSS1"], "ccd_codes": ["VK9"]}, "8sip__1__1.A_1.B__1.C": {"sequences": {"1.A": "QIQLVQSGPELKKPGETVKISCKASGYTFTNFGMNWVKQAPGKGLKWMGWIKTYTGEPIYVDDFKGRFAFSLETSASTAYLQINTLKNEDTATYFCARGRPEGYVLDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCG", "1.B": "DIVMSQSPSALPVSVGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQSYNLWTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC"}, "smiles": ["O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"], "ccd_codes": ["NOS"]}, "8oqq__1__1.A__1.I": {"sequences": {"1.A": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.B": "MGSSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAFVARARELAAAYGDRFLPPESLLS", "1.C": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV", "1.D": "MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNTAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSIGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLLILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHVHTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV"}, "smiles": ["O=C(O)c1cc(S(=O)(=O)O)ccc1F", "O=C(O)c1cc(S(=O)(=O)O)ccc1F"], "ccd_codes": ["VWE", "VWE"]}, "8a91__1__1.A__1.B_1.C": {"sequences": {"1.A": "GSLKVYNSIFDQAYEIDPIPYFNFLRKHDPVHYEESIDAYFVSKYKDVKYILKNNDIFNTKTLAKRAEPVMKDRVLAQMSGQEHKSKKKAILKGMTGKYLENLMPILEKRTNDIINKHIEKKEIDIVNDFGKVFAVQSSMDLLGINLENYEKIREWHNGIAKFITSFNLNDEEIKYSLECSDKLENYLMPLIKDRKKSTKDDLISILLEYKNDENSISDTEILALSLNVLLAATEPVDKTLAYLFYNLLKNPEQFESVKNNPKLIKNAIIETLRYNSPVQLIPRQVSKPFIFNNTELQAGDTVICMIGSANRDPEAYSNPDEFNIHRSSDNKSPFTSHSQNLSFGTGVHTCVGASFSLIQLEMVAILLLKRLKNIKLKTMEITEHGIYTRGPKSMVISFD"}, "smiles": ["C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4", "NCc1c[nH]c2ccccc12"], "ccd_codes": ["HEM", "LC9"]}, "7q6w__1__1.A__1.E": {"sequences": {"1.A": "SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR"}, "smiles": ["Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12"], "ccd_codes": ["93L"]}, "8ay6__1__1.A_1.B__1.C": {"sequences": {"1.A": "MNNNKAEADTSSSMADPETRPTYTTHHLAIPSGVTQDEFDELKQSVVEFHTYQLSQNQCSSLLAQRIRAPNDVVWSIVRRFDQPQTYKHFIKSCSVSDNFTMAVGSTRDVNLISGLPAATSTERLDILDDDRQVLGISIIGGEHRLRNYRSVISVHGFNRDGAICTVALESYVVDVPEGNTEEDTRLFADTVVKLNLQKLVSVAESQVI", "1.B": "RSVYELDCIPLWGTVSIQGNRSEMEDAFAVSPHFLKLPIKMLMGDHEGESPSLTHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELCKRNTGEGRQVQWDKVFTSCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQRKFKTRT"}, "smiles": ["Cc1cc(=O)n(C)c2ccc(S(=O)(=O)NCc3ccccc3)cc12"], "ccd_codes": ["QPZ"]}, "7rst__1__1.A__1.E_1.F": {"sequences": {"1.A": "QEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAISRETLQNAFLNHMGIANSVIELALTNAFVVCEYVTGSDCGDSLVNLTLLAEPHAFEHDHSFSRKDYKQGVANSNDFIDNRNFDAETFQTSLDVVAGKTHFDYADMNEIRLQRESLSNELDFPGWFTESKPIQNVESGFIFALVSDFNLPDNDENPLVRIDWWKYWFTNESFPYHLGWHPPSPAREIEFVTSASSAVLAASVTSTPSSLPSGAIGPGAEAVPLSFASTMTPFLLATNAPYYAQDPTLGPND"}, "smiles": ["[Mn+2]", "C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4"], "ccd_codes": ["MN", "HEM"]}}