system_id stringlengths 17 57 | split stringclasses 1
value | entry_pdb_id stringlengths 4 4 | entry_determination_method stringclasses 8
values | entry_resolution float32 0.64 37 ⌀ | is_experimental bool 1
class | protein_sequence stringlengths 2 5.16k | protein_chain_id stringclasses 455
values | protein_instance_chain stringlengths 3 5 | ligand_smiles stringlengths 2 604 | ligand_ccd_code stringlengths 1 135 | ligand_instance_chain stringlengths 3 5 | ligand_is_proper bool 2
classes | ligand_is_covalent bool 2
classes | ligand_molecular_weight float32 7.02 3.45k | system_pass_validation_criteria bool 2
classes | system_num_protein_chains int32 1 5 | system_num_ligand_chains int32 1 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1l8n__1__1.A__1.B_1.C_1.Q | train | 1l8n | X-RAY DIFFRACTION | 1.5 | true | MTAGYEPCWLRYERKDQYSRLRFEEIVAKRTSPIFQAAVEELQKGLRSMMEIEPQVVQEVNETANSIWLGTLEDEEFERPLEGTLVHPEGYVIRSDVDDGPFRIYIIGKTDAGVLYGVFHFLRLLQMGENIAQLSIIEQPKNRLRMINHWDNMDGSIERGYAGRSIFFVDDQFVKQNQRIKDYARLLASVGINAISINNVNVHKTETKLITDHFLPDVAEVADIFRTYGIKTFLSINYASPIEIGGLPTADPLDPEVRWWWKETAKRIYQYIPDFGGFVVKADSEFRPGPFTYGRDHAEGANMLAEALAPFGGLVIWRCF... | A | 1.A | CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O | GCW | 1.C | true | false | 208.058304 | false | 1 | 3 |
1l8l__1__1.B__1.D | train | 1l8l | X-RAY DIFFRACTION | 2.51 | true | MISHSELRKLFYSADAVCFDVDSTVIREEGIDELAKICGVEDAVSEMTRRAMGGAVPFKAALTERLALIQPSREQVQRLIAEQPPHLTPGIRELVSRLQERNVQVFLISGGFRSIVEHVASKLNIPATNVFANRLKFYFNGEYAGFDETQPTAESGGKGKVIKFLKEKFHFKKIIMIGDGATDMEACPPADAFIGFGGNVIRQQVKDNAKWYITDFVELLGELEE | B | 1.B | N[C@H](CP(=O)(O)O)C(=O)O | APO | 1.D | true | false | 169.014008 | false | 1 | 1 |
1l9h__3__1.A__1.X | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | A | 1.A | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | RET | 1.X | true | true | 284.21402 | false | 1 | 1 |
1l8o__1__1.A__1.C_1.D | train | 1l8o | X-RAY DIFFRACTION | 2.8 | true | MISHSELRKLFYSADAVCFDVDSTVIREEGIDELAKICGVEDAVSEMTRRAMGGAVPFKAALTERLALIQPSREQVQRLIAEQPPHLTPGIRELVSRLQERNVQVFLISGGFRSIVEHVASKLNIPATNVFANRLKFYFNGEYAGFDETQPTAESGGKGKVIKFLKEKFHFKKIIMIGDGATDMEACPPADAFIGFGGNVIRQQVKDNAKWYITDFVELLGELEE | A | 1.A | N[C@@H](CO)C(=O)O | SER | 1.D | true | false | 105.042595 | false | 1 | 2 |
1l9h__3__1.A_2.B__1.D_2.FA | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | A | 1.A | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG | 1.D | true | true | 424.169312 | false | 2 | 2 |
1l9h__3__1.A_2.B__1.D_2.FA | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 2.B | [Zn+2] | ZN | 2.FA | false | true | 63.928043 | false | 2 | 2 |
1l9h__4__1.A__1.C | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | A | 1.A | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O[C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG-MAN | 1.C | true | true | 602.217041 | false | 1 | 1 |
1l8n__1__2.A__2.B_2.C_2.Q | train | 1l8n | X-RAY DIFFRACTION | 1.5 | true | MTAGYEPCWLRYERKDQYSRLRFEEIVAKRTSPIFQAAVEELQKGLRSMMEIEPQVVQEVNETANSIWLGTLEDEEFERPLEGTLVHPEGYVIRSDVDDGPFRIYIIGKTDAGVLYGVFHFLRLLQMGENIAQLSIIEQPKNRLRMINHWDNMDGSIERGYAGRSIFFVDDQFVKQNQRIKDYARLLASVGINAISINNVNVHKTETKLITDHFLPDVAEVADIFRTYGIKTFLSINYASPIEIGGLPTADPLDPEVRWWWKETAKRIYQYIPDFGGFVVKADSEFRPGPFTYGRDHAEGANMLAEALAPFGGLVIWRCF... | A | 2.A | O=C1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | XYP-XYP | 2.B | true | false | 280.079437 | false | 1 | 3 |
1l8n__1__2.A__2.B_2.C_2.Q | train | 1l8n | X-RAY DIFFRACTION | 1.5 | true | MTAGYEPCWLRYERKDQYSRLRFEEIVAKRTSPIFQAAVEELQKGLRSMMEIEPQVVQEVNETANSIWLGTLEDEEFERPLEGTLVHPEGYVIRSDVDDGPFRIYIIGKTDAGVLYGVFHFLRLLQMGENIAQLSIIEQPKNRLRMINHWDNMDGSIERGYAGRSIFFVDDQFVKQNQRIKDYARLLASVGINAISINNVNVHKTETKLITDHFLPDVAEVADIFRTYGIKTFLSINYASPIEIGGLPTADPLDPEVRWWWKETAKRIYQYIPDFGGFVVKADSEFRPGPFTYGRDHAEGANMLAEALAPFGGLVIWRCF... | A | 2.A | CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O | GCW | 2.C | true | false | 208.058304 | false | 1 | 3 |
1l9h__4__1.B__1.F | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 1.B | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG | 1.F | true | true | 424.169312 | false | 1 | 1 |
1l9h__3__2.B__2.JA | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 2.B | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | RET | 2.JA | true | false | 284.21402 | false | 1 | 1 |
1l9h__4__1.A__1.X | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | A | 1.A | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | RET | 1.X | true | true | 284.21402 | false | 1 | 1 |
1l9h__4__1.A__1.D | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | A | 1.A | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG | 1.D | true | true | 424.169312 | false | 1 | 1 |
1l9h__4__1.B__1.E | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 1.B | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG-MAN-MAN | 1.E | true | true | 780.264771 | false | 1 | 1 |
1l9h__4__1.B__1.JA | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 1.B | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | RET | 1.JA | true | false | 284.21402 | false | 1 | 1 |
1la2__1__1.D__1.H | train | 1la2 | X-RAY DIFFRACTION | 2.65 | true | MTEDNIAPITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLDLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSMTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKGNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVNDTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLAEHEGTFIAGDD... | D | 1.D | 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 | NAD | 1.H | true | false | 663.109131 | false | 1 | 1 |
1la2__1__1.C__1.G | train | 1la2 | X-RAY DIFFRACTION | 2.65 | true | MTEDNIAPITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLDLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSMTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKGNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVNDTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLAEHEGTFIAGDD... | C | 1.C | 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 | NAD | 1.G | true | false | 663.109131 | false | 1 | 1 |
1la2__1__1.B__1.F | train | 1la2 | X-RAY DIFFRACTION | 2.65 | true | MTEDNIAPITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLDLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSMTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKGNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVNDTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLAEHEGTFIAGDD... | B | 1.B | 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 | NAD | 1.F | true | false | 663.109131 | false | 1 | 1 |
1la2__1__1.A__1.E | train | 1la2 | X-RAY DIFFRACTION | 2.65 | true | MTEDNIAPITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLDLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSMTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKGNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVNDTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLAEHEGTFIAGDD... | A | 1.A | 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 | NAD | 1.E | true | false | 663.109131 | false | 1 | 1 |
1la6__1__1.A__1.C_1.D | train | 1la6 | X-RAY DIFFRACTION | 2 | true | XSLSDKDKAAVRALWSKIGKSSDAIGNDALSRMIVVYPQTKIYFSHWPDVTPGSPNIKAHGKKVMGGIALAVSKIDDLKTGLMELSEQHAYKLRVDPSNFKILNHCILVVISTMFPKEFTPEAHVSLDKFLSGVALALAERYR | A | 1.A | 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 | HEM | 1.C | true | false | 616.177307 | false | 1 | 2 |
1la6__1__1.B__1.E | train | 1la6 | X-RAY DIFFRACTION | 2 | true | VEWTDKERSIISDIFSHMDYDDIGPKALSRCLVVYPWTQRYFSGFGNLYNAEGIMSNANVAAHGIKVLHGLDRGMKNMDNIADAYTDLSTLHSEKLHVDPDNFKLLSDCITIVLAAKMGHAFTAETQGAFQKFLAAVVSALGKQYH | B | 1.B | 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 | HEM | 1.E | true | false | 616.177307 | false | 1 | 1 |
1lah__1__1.A__1.B | train | 1lah | X-RAY DIFFRACTION | 2.06 | true | ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | A | 1.A | NCCC[C@H](N)C(=O)O | ORN | 1.B | true | false | 132.089874 | false | 1 | 1 |
1la6__1__2.B__2.E | train | 1la6 | X-RAY DIFFRACTION | 2 | true | VEWTDKERSIISDIFSHMDYDDIGPKALSRCLVVYPWTQRYFSGFGNLYNAEGIMSNANVAAHGIKVLHGLDRGMKNMDNIADAYTDLSTLHSEKLHVDPDNFKLLSDCITIVLAAKMGHAFTAETQGAFQKFLAAVVSALGKQYH | B | 2.B | 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 | HEM | 2.E | true | false | 616.177307 | false | 1 | 1 |
1l8t__1__1.A__1.B_1.C_1.D_1.E | train | 1l8t | X-RAY DIFFRACTION | 2.4 | true | AKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF | A | 1.A | [Mg+2] | MG | 1.B | false | false | 23.983944 | false | 1 | 4 |
1l8t__1__1.A__1.B_1.C_1.D_1.E | train | 1l8t | X-RAY DIFFRACTION | 2.4 | true | AKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.D | true | false | 427.029419 | false | 1 | 4 |
1l8t__1__1.A__1.B_1.C_1.D_1.E | train | 1l8t | X-RAY DIFFRACTION | 2.4 | true | AKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF | A | 1.A | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O | KAN | 1.E | true | false | 484.238068 | false | 1 | 4 |
1la6__1__2.A__2.C_2.D | train | 1la6 | X-RAY DIFFRACTION | 2 | true | XSLSDKDKAAVRALWSKIGKSSDAIGNDALSRMIVVYPQTKIYFSHWPDVTPGSPNIKAHGKKVMGGIALAVSKIDDLKTGLMELSEQHAYKLRVDPSNFKILNHCILVVISTMFPKEFTPEAHVSLDKFLSGVALALAERYR | A | 2.A | 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 | HEM | 2.C | true | false | 616.177307 | false | 1 | 2 |
1laj__1__1.C_2.B__2.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 2.A | true | false | 925.201782 | false | 2 | 1 |
1laf__1__1.A__1.B | train | 1laf | X-RAY DIFFRACTION | 2.06 | true | ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | A | 1.A | NC(=[NH2+])NCCC[C@H](N)C(=O)O | ARG | 1.B | true | false | 175.118958 | false | 1 | 1 |
1laj__1__1.B_5.C__1.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 1.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__11.B_15.C__11.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 11.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 11.A | true | false | 925.201782 | false | 2 | 1 |
1lag__1__1.A__1.B | train | 1lag | X-RAY DIFFRACTION | 2.06 | true | ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | A | 1.A | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | HIS | 1.B | true | false | 156.076752 | false | 1 | 1 |
1laj__1__12.C_13.B__13.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 12.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 13.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__17.C_18.B__18.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 17.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 18.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__13.C_14.B__14.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 13.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 14.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__10.B_9.C__10.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 10.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 10.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__19.C_20.B__20.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 19.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 20.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__11.C_12.B__12.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 11.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 12.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__10.C_6.B__6.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 10.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 6.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__16.B_20.C__16.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 16.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 16.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__18.C_19.B__19.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 18.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 19.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__16.C_17.B__17.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 16.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 17.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__2.C_3.B__3.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 2.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 3.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__23.C_24.B__24.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 23.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 24.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__14.C_15.B__15.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 14.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 15.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__24.C_25.B__25.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 24.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 25.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__26.C_27.B__27.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 26.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 27.A | true | false | 925.201782 | false | 2 | 1 |
1l9h__2__1.B__1.F | train | 1l9h | X-RAY DIFFRACTION | 2.6 | true | XMNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVT... | B | 1.B | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | NAG-NAG | 1.F | true | true | 424.169312 | false | 1 | 1 |
1laj__1__22.C_23.B__23.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 22.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 23.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__21.C_22.B__22.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 21.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 22.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__28.C_29.B__29.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 28.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 29.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__21.B_25.C__21.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 21.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 21.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__29.C_30.B__30.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 29.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 30.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__27.C_28.B__28.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 27.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 28.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__3.C_4.B__4.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 3.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 4.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__26.B_30.C__26.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 26.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 26.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__32.C_33.B__33.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 32.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 33.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__31.C_32.B__32.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 31.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 32.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__31.B_35.C__31.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 31.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 31.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__36.C_37.B__37.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 36.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 37.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__36.B_40.C__36.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 36.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 36.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__38.C_39.B__39.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 38.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 39.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__41.B_45.C__41.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 41.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 41.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__33.C_34.B__34.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 33.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 34.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__37.C_38.B__38.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 37.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 38.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__39.C_40.B__40.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 39.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 40.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__34.C_35.B__35.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 34.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 35.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__43.C_44.B__44.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 43.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 44.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__42.C_43.B__43.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 42.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 43.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__4.C_5.B__5.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 4.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 5.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__41.C_42.B__42.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 41.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 42.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__46.B_50.C__46.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 46.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 46.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__46.C_47.B__47.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 46.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 47.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__51.C_52.B__52.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 51.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 52.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__44.C_45.B__45.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 44.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 45.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__47.C_48.B__48.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 47.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 48.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__51.B_55.C__51.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 51.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 51.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__48.C_49.B__49.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 48.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 49.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__49.C_50.B__50.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 49.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 50.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__54.C_55.B__55.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 54.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 55.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__53.C_54.B__54.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 53.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 54.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__58.C_59.B__59.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 58.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 59.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__56.B_60.C__56.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 56.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 56.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__56.C_57.B__57.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 56.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 57.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__52.C_53.B__53.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 52.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 53.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__7.C_8.B__8.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 7.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 8.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__59.C_60.B__60.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 59.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 60.A | true | false | 925.201782 | false | 2 | 1 |
1laj__3__1.B_5.C__1.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 1.A | true | false | 925.201782 | false | 2 | 1 |
1laj__2__1.B__1.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 1.A | true | false | 925.201782 | false | 1 | 1 |
1laj__4__4.B__4.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 4.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 4.A | true | false | 925.201782 | false | 1 | 1 |
1laj__4__1.B__1.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 1.A | true | false | 925.201782 | false | 1 | 1 |
1laj__3__4.C_5.B__5.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 4.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 5.A | true | false | 925.201782 | false | 2 | 1 |
1laj__3__2.C_3.B__3.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 2.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 3.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__8.C_9.B__9.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 8.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 9.A | true | false | 925.201782 | false | 2 | 1 |
1laj__6__1.B_5.C__1.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 1.A | true | false | 925.201782 | false | 2 | 1 |
1laj__3__3.C_4.B__4.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 3.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 4.A | true | false | 925.201782 | false | 2 | 1 |
1laj__1__6.C_7.B__7.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 6.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 7.A | true | false | 925.201782 | false | 2 | 1 |
1laj__4__5.C_6.B__6.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 5.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 6.A | true | false | 925.201782 | false | 2 | 1 |
1laj__3__1.C_2.B__2.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 2.A | true | false | 925.201782 | false | 2 | 1 |
1laj__4__3.B_4.C__3.A | train | 1laj | X-RAY DIFFRACTION | 3.4 | true | MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV | B | 3.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O | A-A-A | 3.A | true | false | 925.201782 | false | 2 | 1 |
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