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Upload all ensemble input CSVs
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amorehead committed Jun 5, 2024
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2 changes: 2 additions & 0 deletions data/test_cases/5S8I_2LY/ensemble_inputs.csv
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protein_input,ligand_smiles,name,ligand_numbers,ligand_names,ligand_tasks
DSLFAGLVGEYYGTNSQLNNISDFRALVDSKEADATFEAANISYGRGSSDVAKGTHLQEFLGSDASTLSTDPGDNTDGGIYLQGYVYLEAGTYNFKVTADDGYEITINGNPVATVDNNQSVYTVTHASFTISESGYQAIDMIWWDQGGDYVFQPTLSADGGSTYFVLDSAILSSTGETPY:QSVYTVTHASFTISESGYQAIDMIWWDQGGDYVFQPTLSADGGSTYFVLDSAILSSTGETPY,O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O:O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O:O[C@H]1OO[C@@H](O)[C@H](O)[C@H]1C,5S8I_2LY,[1],['LIG'],P
2 changes: 2 additions & 0 deletions data/test_cases/5S8I_2LY_ligand_only/ensemble_inputs.csv
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protein_input,ligand_smiles,name,ligand_numbers,ligand_names,ligand_tasks
,O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O:O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O:O[C@H]1OO[C@@H](O)[C@H](O)[C@H]1C,5S8I_2LY_ligand_only,[1],['LIG'],P
86 changes: 86 additions & 0 deletions data/test_cases/astex_diverse/ensemble_inputs.csv
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protein_input,ligand_smiles,name
data/astex_diverse_set/1G9V_RQ3/1G9V_RQ3_protein.pdb,,1G9V_RQ3
data/astex_diverse_set/1GKC_NFH/1GKC_NFH_protein.pdb,,1GKC_NFH
data/astex_diverse_set/1GM8_SOX/1GM8_SOX_protein.pdb,,1GM8_SOX
data/astex_diverse_set/1GPK_HUP/1GPK_HUP_protein.pdb,,1GPK_HUP
data/astex_diverse_set/1HNN_SKF/1HNN_SKF_protein.pdb,,1HNN_SKF
data/astex_diverse_set/1HP0_AD3/1HP0_AD3_protein.pdb,,1HP0_AD3
data/astex_diverse_set/1HQ2_PH2/1HQ2_PH2_protein.pdb,,1HQ2_PH2
data/astex_diverse_set/1HVY_D16/1HVY_D16_protein.pdb,,1HVY_D16
data/astex_diverse_set/1HWI_115/1HWI_115_protein.pdb,,1HWI_115
data/astex_diverse_set/1HWW_SWA/1HWW_SWA_protein.pdb,,1HWW_SWA
data/astex_diverse_set/1IA1_TQ3/1IA1_TQ3_protein.pdb,,1IA1_TQ3
data/astex_diverse_set/1IG3_VIB/1IG3_VIB_protein.pdb,,1IG3_VIB
data/astex_diverse_set/1J3J_CP6/1J3J_CP6_protein.pdb,,1J3J_CP6
data/astex_diverse_set/1JD0_AZM/1JD0_AZM_protein.pdb,,1JD0_AZM
data/astex_diverse_set/1JJE_BYS/1JJE_BYS_protein.pdb,,1JJE_BYS
data/astex_diverse_set/1JLA_TNK/1JLA_TNK_protein.pdb,,1JLA_TNK
data/astex_diverse_set/1K3U_IAD/1K3U_IAD_protein.pdb,,1K3U_IAD
data/astex_diverse_set/1KE5_LS1/1KE5_LS1_protein.pdb,,1KE5_LS1
data/astex_diverse_set/1KZK_JE2/1KZK_JE2_protein.pdb,,1KZK_JE2
data/astex_diverse_set/1L2S_STC/1L2S_STC_protein.pdb,,1L2S_STC
data/astex_diverse_set/1L7F_BCZ/1L7F_BCZ_protein.pdb,,1L7F_BCZ
data/astex_diverse_set/1LPZ_CMB/1LPZ_CMB_protein.pdb,,1LPZ_CMB
data/astex_diverse_set/1LRH_NLA/1LRH_NLA_protein.pdb,,1LRH_NLA
data/astex_diverse_set/1M2Z_DEX/1M2Z_DEX_protein.pdb,,1M2Z_DEX
data/astex_diverse_set/1MEH_MOA/1MEH_MOA_protein.pdb,,1MEH_MOA
data/astex_diverse_set/1MMV_3AR/1MMV_3AR_protein.pdb,,1MMV_3AR
data/astex_diverse_set/1MZC_BNE/1MZC_BNE_protein.pdb,,1MZC_BNE
data/astex_diverse_set/1N1M_A3M/1N1M_A3M_protein.pdb,,1N1M_A3M
data/astex_diverse_set/1N2J_PAF/1N2J_PAF_protein.pdb,,1N2J_PAF
data/astex_diverse_set/1N2V_BDI/1N2V_BDI_protein.pdb,,1N2V_BDI
data/astex_diverse_set/1N46_PFA/1N46_PFA_protein.pdb,,1N46_PFA
data/astex_diverse_set/1NAV_IH5/1NAV_IH5_protein.pdb,,1NAV_IH5
data/astex_diverse_set/1OF1_SCT/1OF1_SCT_protein.pdb,,1OF1_SCT
data/astex_diverse_set/1OF6_DTY/1OF6_DTY_protein.pdb,,1OF6_DTY
data/astex_diverse_set/1OPK_P16/1OPK_P16_protein.pdb,,1OPK_P16
data/astex_diverse_set/1OQ5_CEL/1OQ5_CEL_protein.pdb,,1OQ5_CEL
data/astex_diverse_set/1OWE_675/1OWE_675_protein.pdb,,1OWE_675
data/astex_diverse_set/1OYT_FSN/1OYT_FSN_protein.pdb,,1OYT_FSN
data/astex_diverse_set/1P2Y_NCT/1P2Y_NCT_protein.pdb,,1P2Y_NCT
data/astex_diverse_set/1P62_GEO/1P62_GEO_protein.pdb,,1P62_GEO
data/astex_diverse_set/1PMN_984/1PMN_984_protein.pdb,,1PMN_984
data/astex_diverse_set/1Q1G_MTI/1Q1G_MTI_protein.pdb,,1Q1G_MTI
data/astex_diverse_set/1Q41_IXM/1Q41_IXM_protein.pdb,,1Q41_IXM
data/astex_diverse_set/1Q4G_BFL/1Q4G_BFL_protein.pdb,,1Q4G_BFL
data/astex_diverse_set/1R1H_BIR/1R1H_BIR_protein.pdb,,1R1H_BIR
data/astex_diverse_set/1R55_097/1R55_097_protein.pdb,,1R55_097
data/astex_diverse_set/1R58_AO5/1R58_AO5_protein.pdb,,1R58_AO5
data/astex_diverse_set/1R9O_FLP/1R9O_FLP_protein.pdb,,1R9O_FLP
data/astex_diverse_set/1S19_MC9/1S19_MC9_protein.pdb,,1S19_MC9
data/astex_diverse_set/1S3V_TQD/1S3V_TQD_protein.pdb,,1S3V_TQD
data/astex_diverse_set/1SG0_STL/1SG0_STL_protein.pdb,,1SG0_STL
data/astex_diverse_set/1SJ0_E4D/1SJ0_E4D_protein.pdb,,1SJ0_E4D
data/astex_diverse_set/1SQ5_PAU/1SQ5_PAU_protein.pdb,,1SQ5_PAU
data/astex_diverse_set/1SQN_NDR/1SQN_NDR_protein.pdb,,1SQN_NDR
data/astex_diverse_set/1T40_ID5/1T40_ID5_protein.pdb,,1T40_ID5
data/astex_diverse_set/1T46_STI/1T46_STI_protein.pdb,,1T46_STI
data/astex_diverse_set/1T9B_1CS/1T9B_1CS_protein.pdb,,1T9B_1CS
data/astex_diverse_set/1TOW_CRZ/1TOW_CRZ_protein.pdb,,1TOW_CRZ
data/astex_diverse_set/1TT1_KAI/1TT1_KAI_protein.pdb,,1TT1_KAI
data/astex_diverse_set/1TZ8_DES/1TZ8_DES_protein.pdb,,1TZ8_DES
data/astex_diverse_set/1U1C_BAU/1U1C_BAU_protein.pdb,,1U1C_BAU
data/astex_diverse_set/1U4D_DBQ/1U4D_DBQ_protein.pdb,,1U4D_DBQ
data/astex_diverse_set/1UML_FR4/1UML_FR4_protein.pdb,,1UML_FR4
data/astex_diverse_set/1UNL_RRC/1UNL_RRC_protein.pdb,,1UNL_RRC
data/astex_diverse_set/1UOU_CMU/1UOU_CMU_protein.pdb,,1UOU_CMU
data/astex_diverse_set/1V0P_PVB/1V0P_PVB_protein.pdb,,1V0P_PVB
data/astex_diverse_set/1V48_HA1/1V48_HA1_protein.pdb,,1V48_HA1
data/astex_diverse_set/1V4S_MRK/1V4S_MRK_protein.pdb,,1V4S_MRK
data/astex_diverse_set/1VCJ_IBA/1VCJ_IBA_protein.pdb,,1VCJ_IBA
data/astex_diverse_set/1W1P_GIO/1W1P_GIO_protein.pdb,,1W1P_GIO
data/astex_diverse_set/1W2G_THM/1W2G_THM_protein.pdb,,1W2G_THM
data/astex_diverse_set/1X8X_TYR/1X8X_TYR_protein.pdb,,1X8X_TYR
data/astex_diverse_set/1XM6_5RM/1XM6_5RM_protein.pdb,,1XM6_5RM
data/astex_diverse_set/1XOQ_ROF/1XOQ_ROF_protein.pdb,,1XOQ_ROF
data/astex_diverse_set/1XOZ_CIA/1XOZ_CIA_protein.pdb,,1XOZ_CIA
data/astex_diverse_set/1Y6B_AAX/1Y6B_AAX_protein.pdb,,1Y6B_AAX
data/astex_diverse_set/1YGC_905/1YGC_905_protein.pdb,,1YGC_905
data/astex_diverse_set/1YQY_915/1YQY_915_protein.pdb,,1YQY_915
data/astex_diverse_set/1YV3_BIT/1YV3_BIT_protein.pdb,,1YV3_BIT
data/astex_diverse_set/1YVF_PH7/1YVF_PH7_protein.pdb,,1YVF_PH7
data/astex_diverse_set/1YWR_LI9/1YWR_LI9_protein.pdb,,1YWR_LI9
data/astex_diverse_set/1Z95_198/1Z95_198_protein.pdb,,1Z95_198
data/astex_diverse_set/2BM2_PM2/2BM2_PM2_protein.pdb,,2BM2_PM2
data/astex_diverse_set/2BR1_PFP/2BR1_PFP_protein.pdb,,2BR1_PFP
data/astex_diverse_set/2BSM_BSM/2BSM_BSM_protein.pdb,,2BSM_BSM
21 changes: 21 additions & 0 deletions data/test_cases/casp15/ensemble_evaluation_inputs.csv
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protein_input,ligand_smiles,name,ligand_numbers,ligand_names,ligand_tasks
data/casp15_set/predicted_structures/H1135.pdb,,H1135,,,P
data/casp15_set/predicted_structures/H1171v1.pdb,,H1171v1,,,P
data/casp15_set/predicted_structures/H1171v2.pdb,,H1171v2,,,P
data/casp15_set/predicted_structures/H1172v1.pdb,,H1172v1,,,P
data/casp15_set/predicted_structures/H1172v2.pdb,,H1172v2,,,P
data/casp15_set/predicted_structures/H1172v3.pdb,,H1172v3,,,P
data/casp15_set/predicted_structures/H1172v4.pdb,,H1172v4,,,P
data/casp15_set/predicted_structures/T1124.pdb,,T1124,,,P
data/casp15_set/predicted_structures/T1127v2.pdb,,T1127v2,,,P
data/casp15_set/predicted_structures/T1146.pdb,,T1146,,,P
data/casp15_set/predicted_structures/T1152.pdb,,T1152,,,P
data/casp15_set/predicted_structures/T1158v1.pdb,,T1158v1,,,P
data/casp15_set/predicted_structures/T1158v2.pdb,,T1158v2,,,P
data/casp15_set/predicted_structures/T1158v3.pdb,,T1158v3,,,P
data/casp15_set/predicted_structures/T1158v4.pdb,,T1158v4,,,P
data/casp15_set/predicted_structures/T1170.pdb,,T1170,,,P
data/casp15_set/predicted_structures/T1181.pdb,,T1181,,,P
data/casp15_set/predicted_structures/T1186.pdb,,T1186,,,P
data/casp15_set/predicted_structures/T1187.pdb,,T1187,,,P
data/casp15_set/predicted_structures/T1188.pdb,,T1188,,,P
21 changes: 21 additions & 0 deletions data/test_cases/casp15/ensemble_inputs.csv
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protein_input,ligand_smiles,name,ligand_numbers,ligand_names,ligand_tasks
data/casp15_set/predicted_structures/H1135.pdb,[Cl-]:[Cl-]:[Cl-]:[K+]:[K+]:[K+]:[K+]:[K+]:[K+]:[K+]:[K+]:[K+],H1135,"[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]","['CL', 'CL', 'CL', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K']",P
data/casp15_set/predicted_structures/H1171v1.pdb,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](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[Mg+2]:[Mg+2]:[Mg+2],H1171v1,"[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]","['ADP', 'AGS', 'AGS', 'AGS', 'AGS', 'AGS', 'MG', 'MG', 'MG', 'MG', 'MG']",P
data/casp15_set/predicted_structures/H1171v2.pdb,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: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](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[Mg+2],H1171v2,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","['ADP', 'ADP', 'ADP', 'AGS', 'AGS', 'AGS', 'MG', 'MG', 'MG']",P
data/casp15_set/predicted_structures/H1172v1.pdb,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: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](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[Mg+2],H1172v1,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","['ADP', 'ADP', 'ADP', 'AGS', 'AGS', 'AGS', 'MG', 'MG', 'MG']",P
data/casp15_set/predicted_structures/H1172v2.pdb,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: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:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[Mg+2],H1172v2,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","['ADP', 'ADP', 'ADP', 'ADP', 'AGS', 'AGS', 'MG', 'MG', 'MG']",P
data/casp15_set/predicted_structures/H1172v3.pdb,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: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:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2],H1172v3,"[1, 2, 3, 4, 5, 6, 7, 8]","['ADP', 'ADP', 'ADP', 'ADP', 'AGS', 'AGS', 'MG', 'MG']",P
data/casp15_set/predicted_structures/H1172v4.pdb,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: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](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[Mg+2],H1172v4,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","['ADP', 'ADP', 'ADP', 'AGS', 'AGS', 'AGS', 'MG', 'MG', 'MG']",P
data/casp15_set/predicted_structures/T1127v2.pdb,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:O=S(=O)(O)CCN1CCN(CCO)CC1:O=S(=O)(O)CCN1CCN(CCO)CC1:C[C@H](O)CC(C)(C)O,T1127v2,"[1, 2, 3, 4, 5]","['COA', 'COA', 'EPE', 'EPE', 'MPD']",P
data/casp15_set/predicted_structures/T1146.pdb,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,T1146,[1],['NAG'],P
data/casp15_set/predicted_structures/T1152.pdb,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,T1152,[1],['NAG'],P
data/casp15_set/predicted_structures/T1170.pdb,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:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)[C@@H](O)[C@H]1O:[Mg+2]:[Mg+2]:[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],T1170,"[1, 2, 4, 5, 6, 7, 8, 9, 10, 9]","['ADP', 'ADP', 'AGS', 'AGS', 'AGS', 'MG', 'MG', 'MG', 'AGS', 'MG']",P
data/casp15_set/predicted_structures/T1181.pdb,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O:CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O:CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O:CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O:[Zn+2]:[Zn+2]:[Zn+2]:[Ca+2]:CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)N[C@@H](CO)C([O-])=O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6OC(C(=O)N[C@@H](CO)C([O-])=O)=C[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O,T1181,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","['OAA', 'OAA', 'OAA', 'OAA', 'ZN', 'ZN', 'ZN', 'CA', 'OAA']",P
data/casp15_set/predicted_structures/T1187.pdb,CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O:CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,T1187,"[1, 2]","['NAG', 'NAG']",P
data/casp15_set/predicted_structures/T1188.pdb,Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C:Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C:[Cd+2]:[Cd+2]:[Co+2],T1188,"[1, 2, 3, 4, 5]","['DW0', 'DW0', 'CD', 'CD', 'CO']",P
data/casp15_set/predicted_structures/T1124.pdb,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](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O:N[C@@H](Cc1ccc(O)cc1)C(=O)O:N[C@@H](Cc1ccc(O)cc1)C(=O)O,T1124,"[1, 2, 3, 4]","['SAH', 'SAH', 'TYR', 'TYR']",P
data/casp15_set/predicted_structures/T1186.pdb,Cc1onc(c1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)-c1c(Cl)cccc1Cl,T1186,[1],['LIG'],P
data/casp15_set/predicted_structures/T1158v1.pdb,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O,T1158v1,[1],['XPG'],P
data/casp15_set/predicted_structures/T1158v2.pdb,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O,T1158v2,[1],['P2E'],P
data/casp15_set/predicted_structures/T1158v3.pdb,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C,T1158v3,[1],['XH0'],P
data/casp15_set/predicted_structures/T1158v4.pdb,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N:C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N:[Mg+2]:[Mg+2],T1158v4,"[1, 2, 3, 4]","['ATP', 'ATP', 'MG', 'MG']",P
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