{ "Version": "1.1.14.10.16", "Errors": { "p5f_model.cif": "The model structure is missing coordinates for some atoms (Experimental: N2, C1, C3, O1, O3, H36, H38, H40; Model: PA, O1A, O2A, O5B, C5B, C4B, O4B, C3B, O3B, C2B, O2B, C1B, N9A, C8A, N7A, C5A, C6A, N6A, N1A, C2A, N3A, C4A, N1, C2, O2, N3, C4, O4, C4X, N5, C5X, C6, C7, C7M, C8, C8M, C9, C9A, N10, C10, C1', C2', O2', C3', O3', C4', O4', C5', O5', P, O1P, O2P, O3P, C21, C22, C23, H1, H2, H3, H4, H5, H6, H7, H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H19, H20, H21, H22, H23, H24, H25, H26, H27, H28, H29, H30, H31, H32, H33, H34, H35, H37, H39, N2, C1, C3, O1, O3, H36, H38, H40).", "b1m_model.cif": "The model structure is missing coordinates for some atoms (Experimental: HOP5; Model: HOP5).", "fe9_model.cif": "The model structure is missing coordinates for some atoms (Experimental: O1, S1, HS1, H2; Model: O2, FE, C1F, O1F, C2F, O2F, C8, O18, C7, C6, N1, C5, C5M, C4, C3, C3M, C2, O3P, P1, O1P, O2P, O5', C5', C4', O4', C1', C2', O2', C3', O3', N9A, C4A, N3A, C2A, N2A, N1A, C6A, O6A, C5A, N7A, C8A, H8, H9, H10, H11, H12, H13, H14, H15, H16, H17, H18, H19, H20, H21, H22, H23, H24, H25, H26, H27, H1, O1, S1, HS1, H2)." }, "ValidationType": "Sugars", "MotiveCount": 1015, "Models": [ { "ModelName": "NDG", "LongName": "2-(acetylamino)-2-deoxy-a-d-glucopyranose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "O", "10": "O3", "11": "O4", "12": "O6", "13": "O7", "14": "N2", "15": "O1L" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-9": 1, "1-15": 1, "2-3": 1, "2-14": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-9": 1, "6-12": 1, "7-8": 1, "7-13": 2, "7-14": 1 }, "Summary": { "Analyzed": 7, "HasAll": 5, "HasAll_BadChirality": 1, "HasAll_BadChirality_Carbon": 1, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 2, "HasAll_GoodChirality": 4, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 4, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 2, "Missing_Atoms": 2, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1ABR", "1AX2", "1O7V", "1SLC", "2ARX" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NDG", "Id": "1ABR_0_5045", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "NDG 268 B i:C", "ResidueCount": 1, "Residues": [ "NDG 268 B i:C" ], "MissingAtomCount": 1, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [ 15 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.336 }, { "ModelName": "NDG", "Id": "1ABR_5_5122", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "NDG 273 B i:D", "ResidueCount": 1, "Residues": [ "NDG 273 B i:D" ], "MissingAtomCount": 1, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [ 15 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.083 }, { "ModelName": "NDG", "Id": "1ABR_6_5139", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "NDG 274 B i:D", "ResidueCount": 2, "Residues": [ "NDG 273 B i:D", "NDG 274 B i:D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 4, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "15": "O4 O 5132, NDG 273 B" }, "ChiralityMismatches": { "1": "C1 C 5139", "3": "C3 C 5141", "4": "C4 C 5142", "5": "C5 C 5143" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 2.194 }, { "ModelName": "NDG", "Id": "1AX2_7_1936", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NDG 401 A", "ResidueCount": 1, "Residues": [ "NDG 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.026 }, { "ModelName": "NDG", "Id": "1O7V_1_1056", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NDG 1146 A", "ResidueCount": 2, "Residues": [ "NAG 1145 A", "NDG 1146 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "15": "O4 O 1052, NAG 1145 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.167 }, { "ModelName": "NDG", "Id": "1SLC_12_4252", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NDG 365 B", "ResidueCount": 1, "Residues": [ "NDG 365 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.991 }, { "ModelName": "NDG", "Id": "2ARX_7_3785", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NDG 905 B", "ResidueCount": 1, "Residues": [ "NDG 905 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.308 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "NGZ", "LongName": "2-(acetylamino)-2-deoxy-alpha-l-glucopyranose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "N2", "10": "O3", "11": "O4", "12": "O5", "13": "O6", "14": "O7", "15": "O1" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-12": 1, "1-15": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-12": 1, "6-13": 1, "7-8": 1, "7-9": 1, "7-14": 2 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 1, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1ABR" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NGZ", "Id": "1ABR_1_5062", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NGZ 269 B i:C", "ResidueCount": 2, "Residues": [ "NDG 268 B i:C", "NGZ 269 B i:C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "15": "O4 O 5055, NDG 268 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.233 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "MAN", "LongName": "alpha-d-mannose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 569, "HasAll": 550, "HasAll_BadChirality": 30, "HasAll_BadChirality_Carbon": 30, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 359, "HasAll_GoodChirality": 520, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 520, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 23, "Missing": 19, "Missing_Atoms": 10, "Missing_Degenerate": 9, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1ABR", "1AX0", "1AX1", "1AX2", "1AXY", "1AXZ", "1BQP", "1BWU", "1C3M", "1C3N", "1CVN", "1DGL", "1F9K", "1FX5", "1HWM", "1JPC", "1K9I", "1K9J", "1KJ1", "1KWY", "1KWZ", "1KX0", "1KX1", "1LGB", "1LGC", "1LOF", "1LOG", "1LTE", "1NPL", "1O7V", "1ONA", "1OUR", "1OVS", "1Q25", "1Q8O", "1Q8P", "1Q8Q", "1Q8S", "1Q8V", "1QDC", "1QDO", "1QMO", "1RIN", "1S1A", "1SL4", "1SLA", "1SLB", "1SLC", "1TEI", "1UZY", "1VBO", "1VBP", "1XXR", "1YF8", "1YO8", "1ZHS", "2AR6", "2ARB", "2ARE", "2ARX", "2AUY", "2CHH", "2DUQ", "2DUR", "2E3X", "2E6V", "2FMD", "2GMM", "2GMP", "2GN3", "2GN7", "2GNB", "2GND", "2GNM", "2IT5", "2IT6", "2J0G", "2J1G", "2J3F", "2J3G", "2J3U", "2MSB", "2OVU", "2OW4", "2P2K", "2P34", "2PHF", "2PHR", "2PHT", "2PHU", "2PHW", "2PHX", "2RL9", "2VUZ", "2WR9", "2WRA", "2XJP", "2XJR", "2XJS", "2XJT", "2XJU", "2XR5", "2XR6", "2YHH", "3AIH", "3CA0", "3CFW", "3CY4", "3D4K", "3DZW", "3G83", "3G84", "3IKQ", "3IKR", "3LL2", "3MIT", "3MIU", "3O0W", "3O0X", "3P5D", "3P5E", "3P5F", "3P7G", "3S5X", "3USU", "3VY7", "3VYK", "3VZE", "3VZG", "3ZVX", "3ZYR", "4APQ" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "MAN", "Id": "1ABR_2_5079", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon", "HasAll_Foreign" ], "MainResidue": "MAN 270 B i:C", "ResidueCount": 2, "Residues": [ "NGZ 269 B i:C", "MAN 270 B i:C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 5072, NGZ 269 B" }, "ChiralityMismatches": { "2": "C2 C 5080" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.178 }, { "ModelName": "MAN", "Id": "1ABR_3_5092", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 271 B i:C", "ResidueCount": 2, "Residues": [ "MAN 270 B i:C", "MAN 271 B i:C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 5089, MAN 270 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.429 }, { "ModelName": "MAN", "Id": "1ABR_8_5169", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 276 B i:D", "ResidueCount": 2, "Residues": [ "BGC 275 B i:D", "MAN 276 B i:D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 5166, BGC 275 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.747 }, { "ModelName": "MAN", "Id": "1AX0_5_1957", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 306 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "MAN 306 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1944, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.299 }, { "ModelName": "MAN", "Id": "1AX0_6_1968", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 307 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "MAN 307 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 1947, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.327 }, { "ModelName": "MAN", "Id": "1AX1_5_1914", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 306 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "MAN 306 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1901, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.758 }, { "ModelName": "MAN", "Id": "1AX1_6_1925", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 307 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "MAN 307 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", 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"Residues": [ "THR 201 A", "MAN 202 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "OG1 O 1090, THR 201 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.659 }, { "ModelName": "MAN", "Id": "3ZVX_0_3864", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 302 A", "ResidueCount": 2, "Residues": [ "MAN 302 A", "MAN 303 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 3883, MAN 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.683 }, { "ModelName": "MAN", "Id": "3ZVX_1_3875", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 303 A", "ResidueCount": 1, "Residues": [ "MAN 303 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.548 }, { "ModelName": "MAN", "Id": "3ZVX_2_3887", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 304 A", "ResidueCount": 2, "Residues": [ "MAN 303 A", "MAN 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 3886, MAN 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.671 }, { "ModelName": "MAN", "Id": "3ZYR_3_4030", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 303 A", "ResidueCount": 2, "Residues": [ "BMA 302 A", "MAN 303 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 4026, BMA 302 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.291 }, { "ModelName": "MAN", "Id": "3ZYR_5_4055", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 305 A", "ResidueCount": 2, "Residues": [ "BMA 302 A", "MAN 305 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 4029, BMA 302 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.624 }, { "ModelName": "MAN", "Id": "3ZYR_10_4152", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 303 B", "ResidueCount": 2, "Residues": [ "BMA 302 B", "MAN 303 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 4148, BMA 302 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.317 }, { "ModelName": "MAN", "Id": "3ZYR_12_4177", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 305 B", "ResidueCount": 2, "Residues": [ "BMA 302 B", "MAN 305 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 4151, BMA 302 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.617 }, { "ModelName": "MAN", "Id": "4APQ_8_6461", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MAN 312 A", "ResidueCount": 2, "Residues": [ "BMA 308 A", "MAN 312 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 6458, BMA 308 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.213 } ], "Warnings": { "1BQP": [ "Residue MAN 403 B: 'MAN 401 B' and 'MAN 403 B' are too close to each other (0.208 ang). 'MAN 403 B' ignored.", "Residue MAN 404 C: 'MAN 402 C' and 'MAN 404 C' are too close to each other (0.189 ang). 'MAN 404 C' ignored." ], "1KX0": [ "Residue MAN 501 A: Skipped alternate location(s) 'B'.", "Residue MAN 502 A: Skipped alternate location(s) 'B'.", "Residue MAN 702 C: Skipped alternate location(s) 'B'." ], "1KX0_0_3477": [ "Residue MAN 501 A: Skipped alternate location(s) 'B'.", "Residue MAN 502 A: Skipped alternate location(s) 'B'." ], "1KX0_1_3501": [ "Residue MAN 501 A: Skipped alternate location(s) 'B'.", "Residue MAN 502 A: Skipped alternate location(s) 'B'." ], "1KX0_4_3546": [ "Residue MAN 702 C: Skipped alternate location(s) 'B'." ], "1KX0_5_3558": [ "Residue MAN 702 C: Skipped alternate location(s) 'B'." ], "1NPL": [ "Residue MAN 130 A: Skipped alternate location(s) 'B'.", "Residue MAN 131 A: Skipped alternate location(s) 'B'." ], "1NPL_6_978": [ "Residue MAN 130 A: Skipped alternate location(s) 'B'.", "Residue MAN 131 A: Skipped alternate location(s) 'B'." ], "1NPL_7_1002": [ "Residue MAN 130 A: Skipped alternate location(s) 'B'.", "Residue MAN 131 A: Skipped alternate location(s) 'B'." ], "1OUR": [ "Residue MAN 301 A: Skipped alternate location(s) 'B'." ], "1OUR_0_828": [ "Residue MAN 301 A: Skipped alternate location(s) 'B'." ], "2ARE": [ "Residue MAN 253 B: Skipped alternate location(s) 'B'." ], "2ARE_1_3885": [ "Residue MAN 253 B: Skipped alternate location(s) 'B'." ], "2IT5": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'.", "Residue MAN 5 A: Skipped alternate location(s) 'B'." ], "2IT5_0_1071": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'." ], "2IT5_1_1083": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'.", "Residue MAN 5 A: Skipped alternate location(s) 'B'." ], "2IT5_2_1106": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'.", "Residue MAN 5 A: Skipped alternate location(s) 'B'." ], "2IT6": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'." ], "2IT6_0_1080": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'." ], "2IT6_1_1091": [ "Residue MAN 3 A: Skipped alternate location(s) 'B'." ], "2MSB": [ "Residue MAN 8 B: Skipped alternate location(s) 'B'." ], "2MSB_2_1778": [ "Residue MAN 8 B: Skipped alternate location(s) 'B'." ], "2MSB_5_1801": [ "Residue MAN 8 B: Skipped alternate location(s) 'B'." ], "2XJR": [ "Residue MAN 1278 A: Skipped alternate location(s) 'B'." ], "2XJR_0_2140": [ "Residue MAN 1278 A: Skipped alternate location(s) 'B'." ], "2XJR_1_2153": [ "Residue MAN 1278 A: Skipped alternate location(s) 'B'." ], "2XJT": [ "Residue MAN 1279 A: Skipped alternate location(s) 'B'." ], "2XJT_0_2152": [ "Residue MAN 1279 A: Skipped alternate location(s) 'B'." ], "2XJT_1_2165": [ "Residue MAN 1279 A: Skipped alternate location(s) 'B'." ], "2YHH": [ "Line 2333: Only the first model was loaded (the input contains multiple models)." ], "3P5F": [ "Residue MAN 450 C: 'MAN 402 C' and 'MAN 450 C' are too close to each other (0.370 ang). 'MAN 450 C' ignored.", "Residue MAN 402 A: Skipped alternate location(s) 'B'.", "Residue MAN 402 B: Skipped alternate location(s) 'B'.", "Residue MAN 402 D: Skipped alternate location(s) 'B'." ], "3P5F_0_4211": [ "Residue MAN 402 A: Skipped alternate location(s) 'B'." ], "3P5F_1_4236": [ "Residue MAN 402 B: Skipped alternate location(s) 'B'." ], "3P5F_2_4260": [ "Residue MAN 402 B: Skipped alternate location(s) 'B'.", "MAN: Model/Input Motif bond discrepancy: different bond count, extra bond O6 O 4258-O5 O 4269 (1.546 ang). Likely causes: 1) Degenerate motif (i.e. misplaced atoms), 2) Wrong CONECT record(s) in the parent PDB (if PDB format was used)." ], "3P5F_5_4308": [ "Residue MAN 402 D: Skipped alternate location(s) 'B'." ] }, "Errors": {} }, { "ModelName": "BMA", "LongName": "beta-d-mannose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 74, "HasAll": 73, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 64, "HasAll_GoodChirality": 73, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 73, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 1, "Missing": 1, "Missing_Atoms": 0, "Missing_Degenerate": 1, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1ABR", "1AX0", "1AX1", "1AX2", "1AXY", "1AXZ", "1FX5", "1HWM", "1LGB", "1LGC", "1LOF", "1LOG", "1LTE", "1O7V", "1Q25", "1SLA", "1SLB", "1SLC", "1UZY", "1YF8", "1ZHS", "2ARX", "2E6V", "2GN7", "2J1G", "2J3F", "2J3G", "2MSB", "2PHF", "2PHR", "2PHT", "2PHU", "2PHW", "2VUZ", "2XJP", "2XJT", "3AIH", "3CA0", "3CFW", "3S5X", "3USU", "3ZYR", "4APQ" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BMA", "Id": "1ABR_4_5107", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 272 B i:C", "ResidueCount": 2, "Residues": [ "MAN 270 B i:C", "BMA 272 B i:C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 5086, MAN 270 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.868 }, { "ModelName": "BMA", "Id": "1ABR_9_5184", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 277 B i:D", "ResidueCount": 2, "Residues": [ "BGC 275 B i:D", "BMA 277 B i:D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 5163, BGC 275 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.143 }, { "ModelName": "BMA", "Id": "1AX0_3_1937", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1933, NAG 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.889 }, { "ModelName": "BMA", "Id": "1AX1_3_1894", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1890, NAG 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.869 }, { "ModelName": "BMA", "Id": "1AX2_3_1894", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1890, NAG 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.878 }, { "ModelName": "BMA", "Id": "1AXY_3_1894", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1890, NAG 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.884 }, { "ModelName": "BMA", "Id": "1AXZ_3_1894", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 10, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1890, NAG 303 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"ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O6 O 1321, MAN 159 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.171 }, { "ModelName": "BMA", "Id": "3S5X_0_1005", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 201 A", "ResidueCount": 1, "Residues": [ "BMA 201 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.908 }, { "ModelName": "BMA", "Id": "3S5X_5_1061", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 301 A", "ResidueCount": 1, "Residues": [ "BMA 301 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.906 }, { "ModelName": "BMA", "Id": "3USU_3_14928", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 A", "ResidueCount": 2, "Residues": [ "NAG 303 A", "BMA 304 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 14924, NAG 303 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.876 }, { "ModelName": "BMA", "Id": "3USU_7_14998", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 B", "ResidueCount": 2, "Residues": [ "NAG 303 B", "BMA 304 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 14994, NAG 303 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.11 }, { "ModelName": "BMA", "Id": "3USU_13_15082", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 C", "ResidueCount": 2, "Residues": [ "NAG 303 C", "BMA 304 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 15078, NAG 303 C" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.884 }, { "ModelName": "BMA", "Id": "3USU_18_15175", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 304 E", "ResidueCount": 2, "Residues": [ "NAG 303 E", "BMA 304 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 15171, NAG 303 E" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.897 }, { "ModelName": "BMA", "Id": "3ZYR_2_4019", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "BMA 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4015, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.861 }, { "ModelName": "BMA", "Id": "3ZYR_9_4141", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "Has_AlternateLocation" ], "MainResidue": "BMA 302 B", "ResidueCount": 2, "Residues": [ "NAG 301 B", "BMA 302 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4136, NAG 301 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 1, "ModelRmsd": 0.866 }, { "ModelName": "BMA", "Id": "4APQ_4_6450", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 308 A", "ResidueCount": 2, "Residues": [ "NAG 307 A", "BMA 308 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 6446, NAG 307 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.891 }, { "ModelName": "BMA", "Id": "4APQ_7_6500", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BMA 311 A", "ResidueCount": 2, "Residues": [ "NAG 310 A", "BMA 311 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 6496, NAG 310 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.887 } ], "Warnings": { "2XJP": [ "Residue BMA 1278 A, line 5745: 'BMA 1278 A' and 'MAN 1277 A' are too close to each other (0.000 ang). 'BMA 1278 A' ignored." ] }, "Errors": {} }, { "ModelName": "BGC", "LongName": "beta-d-glucose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C2", "2": "C3", "3": "C4", "4": "C5", "5": "C6", "6": "C1", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 6 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 6 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-6": 1, "1-8": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-12": 1, "6-7": 1, "6-11": 1 }, "Summary": { "Analyzed": 7, "HasAll": 7, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 3, "HasAll_GoodChirality": 7, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 7, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1ABR", "1AX1", "1LTE", "1UZY", "1YF8" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BGC", "Id": "1ABR_7_5156", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 275 B i:D", "ResidueCount": 2, "Residues": [ "NDG 274 B i:D", "BGC 275 B i:D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 5149, NDG 274 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.139 }, { "ModelName": "BGC", "Id": "1AX1_7_1936", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 401 A", "ResidueCount": 1, "Residues": [ "BGC 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.578 }, { "ModelName": "BGC", "Id": "1LTE_6_1938", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 401 A", "ResidueCount": 1, "Residues": [ "BGC 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.598 }, { "ModelName": "BGC", "Id": "1UZY_4_3777", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1246 A", "ResidueCount": 2, "Residues": [ "GAL 1245 A", "BGC 1246 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O1 O 3771, GAL 1245 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.191 }, { "ModelName": "BGC", "Id": "1UZY_12_3901", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1248 B", "ResidueCount": 2, "Residues": [ "GAL 1247 B", "BGC 1248 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O1 O 3895, GAL 1247 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.572 }, { "ModelName": "BGC", "Id": "1YF8_10_3962", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 265 B", "ResidueCount": 1, "Residues": [ "BGC 265 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.686 }, { "ModelName": "BGC", "Id": "1YF8_13_3996", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BGC 1014 B", "ResidueCount": 1, "Residues": [ "BGC 1014 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.802 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "NAG", "LongName": "n-acetyl-d-glucosamine", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "N2", "10": "O1", "11": "O3", "12": "O4", "13": "O5", "14": "O6", "15": "O7" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-10": 1, "1-13": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-11": 1, "4-5": 1, "4-12": 1, "5-6": 1, "5-13": 1, "6-14": 1, "7-8": 1, "7-9": 1, "7-15": 2 }, "Summary": { "Analyzed": 229, "HasAll": 225, "HasAll_BadChirality": 1, "HasAll_BadChirality_Carbon": 1, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 200, "HasAll_GoodChirality": 224, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 224, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 61, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 2, "Missing": 4, "Missing_Atoms": 3, "Missing_Degenerate": 0, "Missing_Rings": 1, "NotAnalyzed": 0 }, "StructureNames": [ "1AX0", "1AX1", "1AX2", "1AXY", "1AXZ", "1F9K", "1FX5", "1HWM", "1K9I", "1K9J", "1LGB", "1LGC", "1LOF", "1LOG", "1LTE", "1O7V", "1Q25", "1SLA", "1SLB", "1SLC", "1TEI", "1UZY", "1YF8", "1YO8", "1ZHS", "2AR6", "2ARB", "2ARX", "2AUY", "2E3X", "2GMP", "2J0G", "2J1G", "2J3F", "2J3G", "2J3U", "2MSB", "2RL9", "2VUZ", "3CA0", "3CFW", "3CY4", "3USU", "3VYK", "3ZYR", "4APQ" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "NAG", "Id": "1AX0_0_1899", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 301 A", "ResidueCount": 2, "Residues": [ "ASN 17 A", "NAG 301 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 7, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 148, ASN 17 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 148" }, "AlternateLocationCount": 0, "ModelRmsd": 0.099 }, { "ModelName": "NAG", "Id": "1AX0_2_1923", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": 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"NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 3989, ASN 299 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 3989" }, "AlternateLocationCount": 0, "ModelRmsd": 0.185 }, { "ModelName": "NAG", "Id": "3ZYR_1_4005", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 301 A", "ResidueCount": 2, "Residues": [ "NAG 300 A", "NAG 301 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 4001, NAG 300 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.12 }, { "ModelName": "NAG", "Id": "3ZYR_4_4041", "State": 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"ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 1, "ModelRmsd": 0.321 }, { "ModelName": "NAG", "Id": "3ZYR_8_4124", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "Has_AlternateLocation" ], "MainResidue": "NAG 301 B", "ResidueCount": 2, "Residues": [ "NAG 300 B", "NAG 301 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 4120, NAG 300 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 1, "ModelRmsd": 0.226 }, { "ModelName": "NAG", "Id": "3ZYR_11_4163", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 304 B", "ResidueCount": 2, "Residues": [ "MAN 303 B", "NAG 304 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O2 O 4158, MAN 303 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.136 }, { "ModelName": "NAG", "Id": "3ZYR_13_4188", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 306 B", "ResidueCount": 2, "Residues": [ "MAN 305 B", "NAG 306 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, 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"WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 121, ASN 20 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 121" }, "AlternateLocationCount": 0, "ModelRmsd": 0.233 }, { "ModelName": "NAG", "Id": "4APQ_1_6408", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 305 A", "ResidueCount": 2, "Residues": [ "NAG 304 A", "NAG 305 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 6404, NAG 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.505 }, { "ModelName": "NAG", "Id": "4APQ_2_6422", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 306 A", "ResidueCount": 2, "Residues": [ "ASN 42 A", "NAG 306 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 311, ASN 42 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 311" }, "AlternateLocationCount": 0, "ModelRmsd": 0.283 }, { "ModelName": "NAG", "Id": "4APQ_3_6436", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 307 A", "ResidueCount": 2, "Residues": [ "NAG 306 A", "NAG 307 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 6432, NAG 306 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.258 }, { "ModelName": "NAG", "Id": "4APQ_5_6472", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_Substitutions" ], "MainResidue": "NAG 309 A", "ResidueCount": 2, "Residues": [ "ASN 165 A", "NAG 309 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 1, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "ND2 N 1271, ASN 165 A" }, "ChiralityMismatches": {}, "Substitutions": { "10": "ND2 N 1271" }, "AlternateLocationCount": 0, "ModelRmsd": 0.653 }, { "ModelName": "NAG", "Id": "4APQ_6_6486", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "NAG 310 A", "ResidueCount": 2, "Residues": [ "NAG 309 A", "NAG 310 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 4, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "10": "O4 O 6482, NAG 309 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.753 } ], "Warnings": { "3ZYR": [ "Residue NAG 301 B: Skipped alternate location(s) 'B'." ], "3ZYR_7_4110": [ "Residue NAG 301 B: Skipped alternate location(s) 'B'." ], "3ZYR_8_4124": [ "Residue NAG 301 B: Skipped alternate location(s) 'B'." ] }, "Errors": {} }, { "ModelName": "FUC", "LongName": "alpha-l-fucose", "Formula": "C{6}H{12}O{5}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1 }, "Summary": { "Analyzed": 28, "HasAll": 28, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 28, "HasAll_GoodChirality": 28, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 28, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 1, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1AX0", "1AX1", "1AX2", "1AXY", "1AXZ", "1FX5", "1LGB", "1LGC", "1LTE", "1UZY", "2J0G", "2J1G", "2J3F", "2J3G", "3CA0", "3USU" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "FUC", "Id": "1AX0_1_1913", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_ZeroRmsd" ], "MainResidue": "FUC 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "FUC 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1908, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.0 }, { "ModelName": "FUC", "Id": "1AX1_1_1870", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUC 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "FUC 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1865, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.018 }, { "ModelName": "FUC", "Id": "1AX2_1_1870", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUC 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "FUC 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1865, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.018 }, { "ModelName": "FUC", "Id": "1AXY_1_1870", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUC 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "FUC 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1865, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.026 }, { "ModelName": "FUC", "Id": "1AXZ_1_1870", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUC 302 A", "ResidueCount": 2, "Residues": [ "NAG 301 A", "FUC 302 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O3 O 1865, NAG 301 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.018 }, { "ModelName": "FUC", "Id": "1FX5_2_3724", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUC 255 A", "ResidueCount": 2, "Residues": [ "NAG 253 A", "FUC 255 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, 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"MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "O2 O 1900, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.211 }, { "ModelName": "XYP", "Id": "1AXY_4_1905", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "XYP 305 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "XYP 305 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "O2 O 1900, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.226 }, { "ModelName": "XYP", "Id": "1AXZ_4_1905", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "XYP 305 A", "ResidueCount": 2, "Residues": [ "BMA 304 A", "XYP 305 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "O2 O 1900, BMA 304 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.211 }, { "ModelName": "XYP", "Id": "1UZY_9_3869", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "XYP 1245 B", "ResidueCount": 2, "Residues": [ "BMA 1244 B", "XYP 1245 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "1": "O2 O 3864, BMA 1244 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.252 }, { "ModelName": "XYP", "Id": "3CA0_6_2098", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch" ], "MainResidue": "XYP 264 A", "ResidueCount": 2, "Residues": [ "BMA 260 A", "XYP 264 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 6, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "2": "C5B C 2102", "3": "C4B C 2101", "5": "C2B C 2099", "6": "C1B C 2098", "7": "O4B O 2105", "9": "O2B O 2103" }, "ForeignAtoms": { "1": "O2 O 2061, BMA 260 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.164 }, { "ModelName": "XYP", "Id": "3USU_9_15020", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "XYP 306 B", "ResidueCount": 1, "Residues": [ "XYP 306 B" ], "MissingAtomCount": 1, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [ 1 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.224 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "A2G", "LongName": "n-acetyl-2-deoxy-2-amino-galactose", "Formula": "C{8}H{15}N{1}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "O", "2": "C1", "3": "O1", "4": "C2", "5": "N2", "6": "C3", "7": "O3", "8": "C4", "9": "O4", "10": "C5", "11": "C6", "12": "O6", "13": "C7", "14": "O7", "15": "C8" }, "PlanarAtoms": [], "ChiralAtoms": [ 2, 4, 6, 8, 10 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 2, 4, 6, 8, 10 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-10": 1, "1-2": 1, "2-4": 1, "2-3": 1, "4-6": 1, "4-5": 1, "6-8": 1, "6-7": 1, "8-9": 1, "8-10": 1, "10-11": 1, "11-12": 1, "5-13": 1, "13-14": 2, "13-15": 1 }, "Summary": { "Analyzed": 5, "HasAll": 5, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 5, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 5, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1AX0", "2J3F" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "A2G", "Id": "1AX0_7_1979", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "A2G 401 A", "ResidueCount": 1, "Residues": [ "A2G 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.391 }, { "ModelName": "A2G", "Id": "2J3F_0_10512", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "A2G 1289 B", "ResidueCount": 1, "Residues": [ "A2G 1289 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.648 }, { "ModelName": "A2G", "Id": "2J3F_6_10610", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "A2G 1289 C", "ResidueCount": 1, "Residues": [ "A2G 1289 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.649 }, { "ModelName": "A2G", "Id": "2J3F_7_10626", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "A2G 1289 E", "ResidueCount": 1, "Residues": [ "A2G 1289 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.457 }, { "ModelName": "A2G", "Id": "2J3F_11_10715", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "A2G 1289 F", "ResidueCount": 1, "Residues": [ "A2G 1289 F" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.732 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GAL", "LongName": "beta-d-galactose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 26, "HasAll": 25, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 22, "HasAll_GoodChirality": 25, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 25, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 1, "Missing_Atoms": 1, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1AX1", "1AX2", "1HWM", "1LGB", "1LGC", "1LOF", "1LTE", "1SLA", "1SLB", "1SLC", "1UZY", "1YF8", "2ARX" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GAL", "Id": "1AX1_8_1948", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 402 A", "ResidueCount": 2, "Residues": [ "BGC 401 A", "GAL 402 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1945, BGC 401 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.24 }, { "ModelName": "GAL", "Id": "1AX2_8_1951", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 402 A", "ResidueCount": 2, "Residues": [ "NDG 401 A", "GAL 402 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1946, NDG 401 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.243 }, { "ModelName": "GAL", "Id": "1HWM_5_4087", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 280 B", "ResidueCount": 1, "Residues": [ "GAL 280 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.456 }, { "ModelName": "GAL", "Id": "1LGB_5_3069", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 507 C", "ResidueCount": 2, "Residues": [ "NAG 505 C", "GAL 507 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 3065, NAG 505 C" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.533 }, { "ModelName": "GAL", "Id": "1LGC_3_5436", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 517 H", "ResidueCount": 2, "Residues": [ "NAG 516 H", "GAL 517 H" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 5432, NAG 516 H" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.579 }, { "ModelName": "GAL", "Id": "1LGC_14_5545", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 507 I", "ResidueCount": 2, "Residues": [ "NAG 505 I", "GAL 507 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 5541, NAG 505 I" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.294 }, { "ModelName": "GAL", "Id": "1LGC_23_5672", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 507 J", "ResidueCount": 2, "Residues": [ "NAG 505 J", "GAL 507 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 5668, NAG 505 J" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.553 }, { "ModelName": "GAL", "Id": "1LOF_5_3689", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 506 A", "ResidueCount": 2, "Residues": [ "NAG 504 A", "GAL 506 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 3645, NAG 504 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.594 }, { "ModelName": "GAL", "Id": "1LOF_6_3663", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 507 A", "ResidueCount": 2, "Residues": [ "NAG 505 A", "GAL 507 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 3659, NAG 505 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.332 }, { "ModelName": "GAL", "Id": "1LTE_7_1950", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 402 A", "ResidueCount": 2, "Residues": [ "BGC 401 A", "GAL 402 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 1947, BGC 401 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.233 }, { "ModelName": "GAL", "Id": "1SLA_1_2071", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 402 A", "ResidueCount": 2, "Residues": [ "NAG 401 A", "GAL 402 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 2067, NAG 401 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.226 }, { "ModelName": "GAL", "Id": "1SLA_6_2144", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 412 A", "ResidueCount": 2, "Residues": [ "NAG 411 A", "GAL 412 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 2140, NAG 411 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.225 }, { "ModelName": "GAL", "Id": "1SLB_1_4126", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 352 A", "ResidueCount": 2, "Residues": [ "NAG 351 A", "GAL 352 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4122, NAG 351 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.207 }, { "ModelName": "GAL", "Id": "1SLB_6_4199", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 762 A", "ResidueCount": 2, "Residues": [ "NAG 761 A", "GAL 762 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4195, NAG 761 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.253 }, { "ModelName": "GAL", "Id": "1SLB_9_4224", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 362 C", "ResidueCount": 2, "Residues": [ "NAG 361 C", "GAL 362 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4220, NAG 361 C" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.509 }, { "ModelName": "GAL", "Id": "1SLB_13_4283", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 752 C", "ResidueCount": 2, "Residues": [ "NAG 751 C", "GAL 752 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4279, NAG 751 C" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.233 }, { "ModelName": "GAL", "Id": "1SLC_1_4121", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 352 A", "ResidueCount": 2, "Residues": [ "NAG 351 A", "GAL 352 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4117, NAG 351 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.219 }, { "ModelName": "GAL", "Id": "1SLC_6_4194", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 762 A", "ResidueCount": 2, "Residues": [ "NAG 761 A", "GAL 762 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4190, NAG 761 A" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.23 }, { "ModelName": "GAL", "Id": "1SLC_9_4219", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 362 B", "ResidueCount": 2, "Residues": [ "NAG 361 B", "GAL 362 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4215, NAG 361 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.208 }, { "ModelName": "GAL", "Id": "1SLC_14_4292", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 752 B", "ResidueCount": 2, "Residues": [ "NAG 751 B", "GAL 752 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4288, NAG 751 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.229 }, { "ModelName": "GAL", "Id": "1UZY_3_3765", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 1245 A", "ResidueCount": 1, "Residues": [ "GAL 1245 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.28 }, { "ModelName": "GAL", "Id": "1UZY_11_3889", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 1247 B", "ResidueCount": 1, "Residues": [ "GAL 1247 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.276 }, { "ModelName": "GAL", "Id": "1YF8_11_3974", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 266 B", "ResidueCount": 2, "Residues": [ "BGC 265 B", "GAL 266 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 3971, BGC 265 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.648 }, { "ModelName": "GAL", "Id": "1YF8_12_3985", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "GAL 1013 B", "ResidueCount": 1, "Residues": [ "GAL 1013 B" ], "MissingAtomCount": 1, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [ 7 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.416 }, { "ModelName": "GAL", "Id": "1YF8_14_4008", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 1015 B", "ResidueCount": 2, "Residues": [ "BGC 1014 B", "GAL 1015 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 4005, BGC 1014 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.628 }, { "ModelName": "GAL", "Id": "2ARX_8_3800", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GAL 906 B", "ResidueCount": 2, "Residues": [ "NAG 904 B", "GAL 906 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "7": "O4 O 3781, NAG 904 B" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.249 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GLA", "LongName": "alpha d-galactose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 5, "HasAll": 5, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 5, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 5, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1AXZ", "2J3U" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GLA", "Id": "1AXZ_7_1936", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLA 401 A", "ResidueCount": 1, "Residues": [ "GLA 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.087 }, { "ModelName": "GLA", "Id": "2J3U_0_10488", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLA 1291 B", "ResidueCount": 1, "Residues": [ "GLA 1291 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.076 }, { "ModelName": "GLA", "Id": "2J3U_4_10574", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLA 1290 C", "ResidueCount": 1, "Residues": [ "GLA 1290 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.531 }, { "ModelName": "GLA", "Id": "2J3U_6_10629", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLA 1289 E", "ResidueCount": 1, "Residues": [ "GLA 1289 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.785 }, { "ModelName": "GLA", "Id": "2J3U_10_10741", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLA 1290 F", "ResidueCount": 1, "Residues": [ "GLA 1290 F" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.55 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "MMA", "LongName": "o1-methyl-mannose", "Formula": "C{7}H{14}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "O1", "9": "O2", "10": "O3", "11": "O4", "12": "O5", "13": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-8": 1, "1-12": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-12": 1, "6-13": 1, "7-8": 1 }, "Summary": { "Analyzed": 38, "HasAll": 38, "HasAll_BadChirality": 8, "HasAll_BadChirality_Carbon": 8, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 4, "HasAll_GoodChirality": 30, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 30, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1DGL", "1ONA", "1Q8O", "1Q8P", "1Q8Q", "1Q8S", "1QDC", "1QDO", "1S1A", "2AUY", "2GN3", "2GND", "2OVU", "2OW4", "2P2K", "2P34", "3VYK" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "MMA", "Id": "1DGL_1_3646", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MMA 401 A", "ResidueCount": 1, "Residues": [ "MMA 401 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.128 }, { "ModelName": "MMA", "Id": "1DGL_4_3681", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MMA 401 B", "ResidueCount": 1, "Residues": [ "MMA 401 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.178 }, { "ModelName": "MMA", "Id": "1ONA_1_7033", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", 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"ModelRmsd": 0.575 }, { "ModelName": "MMA", "Id": "2P34_5_7155", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon" ], "MainResidue": "MMA 2 Q", "ResidueCount": 1, "Residues": [ "MMA 2 Q" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "C1 C 7155" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.635 }, { "ModelName": "MMA", "Id": "2P34_7_7179", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_BadChirality", "HasAll_BadChirality_Carbon" ], "MainResidue": "MMA 2 R", "ResidueCount": 1, "Residues": [ "MMA 2 R" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 1, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": { "1": "C1 C 7179" }, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.705 }, { "ModelName": "MMA", "Id": "3VYK_0_1064", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "MMA 1001 A", "ResidueCount": 1, "Residues": [ "MMA 1001 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 9, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.589 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "AMG", "LongName": "alpha-methyl-d-galactoside", "Formula": "C{7}H{14}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "O1", "9": "O2", "10": "O3", "11": "O4", "12": "O5", "13": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-8": 1, "1-12": 1, "2-3": 1, "2-9": 1, "3-4": 1, "3-10": 1, "4-5": 1, "4-11": 1, "5-6": 1, "5-12": 1, "6-13": 1, "7-8": 1 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1F9K" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "AMG", "Id": "1F9K_0_3509", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "AMG 400 A", "ResidueCount": 1, "Residues": [ "AMG 400 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.568 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "SIA", "LongName": "o-sialic acid", "Formula": "C{11}H{19}N{1}O{9}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "C7", "8": "C8", "9": "C9", "10": "C10", "11": "C11", "12": "N5", "13": "O1A", "14": "O1B", "15": "O2", "16": "O4", "17": "O6", "18": "O7", "19": "O8", "20": "O9", "21": "O10" }, "PlanarAtoms": [], "ChiralAtoms": [ 2, 4, 5, 6, 7, 8 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 2, 4, 5, 6, 7, 8 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-13": 2, "1-14": 1, "2-3": 1, "2-15": 1, "2-17": 1, "3-4": 1, "4-5": 1, "4-16": 1, "5-6": 1, "5-12": 1, "6-7": 1, "6-17": 1, "7-8": 1, "7-18": 1, "8-9": 1, "8-19": 1, "9-20": 1, "10-11": 1, "10-12": 1, "10-21": 2 }, "Summary": { "Analyzed": 2, "HasAll": 2, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 2, "HasAll_GoodChirality": 2, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 2, "HasAll_NameMismatch": 2, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1LGC" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "SIA", "Id": "1LGC_18_5556", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch" ], "MainResidue": "SIA 511 I", "ResidueCount": 2, "Residues": [ "GAL 507 I", "SIA 511 I" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "13": "O1B O 5569", "14": "O1A O 5568" }, "ForeignAtoms": { "15": "O6 O 5555, GAL 507 I" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.178 }, { "ModelName": "SIA", "Id": "1LGC_27_5732", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch" ], "MainResidue": "SIA 511 J", "ResidueCount": 2, "Residues": [ "GAL 507 J", "SIA 511 J" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "13": "O1B O 5745", "14": "O1A O 5744" }, "ForeignAtoms": { "15": "O6 O 5682, GAL 507 J" }, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.238 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "FUL", "LongName": "beta-l-fucose", "Formula": "C{6}H{12}O{5}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "O2", "4": "C3", "5": "O3", "6": "C4", "7": "O4", "8": "C5", "9": "C6", "10": "O5", "11": "O1" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 4, 6, 8 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 4, 6, 8 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-10": 1, "1-11": 1, "2-3": 1, "2-4": 1, "4-5": 1, "4-6": 1, "6-7": 1, "6-8": 1, "8-9": 1, "8-10": 1 }, "Summary": { "Analyzed": 1, "HasAll": 1, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 1, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "1UZY" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "FUL", "Id": "1UZY_6_3834", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_Foreign", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "FUL 1242 B", "ResidueCount": 2, "Residues": [ "NAG 1241 B", "FUL 1242 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 1, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 1, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": { "11": "O3 O 3829, NAG 1241 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"HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 1, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 1, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 3, "Missing_Atoms": 0, "Missing_Degenerate": 3, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "2J0G" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "BM3", "Id": "2J0G_0_10350", "State": "Degenerate", "Flags": [ "Analyzed", "Missing", "Missing_Degenerate" ], "MainResidue": null, "ResidueCount": 1, "Residues": [ "BM3 400 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.0 }, { "ModelName": "BM3", "Id": "2J0G_6_10426", "State": "Degenerate", "Flags": [ "Analyzed", "Missing", "Missing_Degenerate" ], "MainResidue": null, "ResidueCount": 1, "Residues": [ "BM3 400 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.0 }, { "ModelName": "BM3", "Id": "2J0G_7_10443", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "BM3 400 E", "ResidueCount": 1, "Residues": [ "BM3 400 E" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.185 }, { "ModelName": "BM3", "Id": "2J0G_12_10508", "State": "Degenerate", "Flags": [ "Analyzed", "Missing", "Missing_Degenerate" ], "MainResidue": null, "ResidueCount": 1, "Residues": [ "BM3 400 F" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.0 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "M6P", "LongName": "alpha-d-mannose-6-phosphate", "Formula": "C{6}H{13}O{9}P{1}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6", "13": "P", "14": "O1P", "15": "O2P", "16": "O3P" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1, "12-13": 1, "13-14": 2, "13-15": 1, "13-16": 1 }, "Summary": { "Analyzed": 2, "HasAll": 2, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 2, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 2, "HasAll_NameMismatch": 2, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "2RL9" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "M6P", "Id": "2RL9_1_2430", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch" ], "MainResidue": "M6P 3001 A", "ResidueCount": 1, "Residues": [ "M6P 3001 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 3, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "14": "O3P O 2445", "15": "O1P O 2443", "16": "O2P O 2444" }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.536 }, { "ModelName": "M6P", "Id": "2RL9_7_2446", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_NameMismatch" ], "MainResidue": "M6P 3004 B", "ResidueCount": 1, "Residues": [ "M6P 3004 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 3, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 5, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "14": "O3P O 2461", "15": "O1P O 2459", "16": "O2P O 2460" }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.502 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "H1M", "LongName": "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-d-mannopyranoside", "Formula": "C{9}H{18}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C9", "2": "O1", "3": "C1", "4": "C2", "5": "C7", "6": "C8", "7": "O8", "8": "C3", "9": "O3", "10": "C4", "11": "O4", "12": "C5", "13": "O5", "14": "C6", "15": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 3, 4, 8, 10, 12 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 3, 4, 8, 10, 12 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "2-3": 1, "3-4": 1, "3-13": 1, "4-8": 1, "4-5": 1, "5-6": 1, "6-7": 1, "8-9": 1, "8-10": 1, "10-11": 1, "10-12": 1, "12-14": 1, "12-13": 1, "14-15": 1 }, "Summary": { "Analyzed": 4, "HasAll": 4, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 4, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 4, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 1, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3D4K" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "H1M", "Id": "3D4K_1_7333", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "H1M 241 A", "ResidueCount": 1, "Residues": [ "H1M 241 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.075 }, { "ModelName": "H1M", "Id": "3D4K_4_7348", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "H1M 241 B", "ResidueCount": 1, "Residues": [ "H1M 241 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.046 }, { "ModelName": "H1M", "Id": "3D4K_7_7363", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "H1M 241 C", "ResidueCount": 1, "Residues": [ "H1M 241 C" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.082 }, { "ModelName": "H1M", "Id": "3D4K_10_7378", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors", "HasAll_ZeroRmsd" ], "MainResidue": "H1M 241 D", "ResidueCount": 1, "Residues": [ "H1M 241 D" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 6, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.0 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "GLC", "LongName": "alpha-d-glucose", "Formula": "C{6}H{12}O{6}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C1", "2": "C2", "3": "C3", "4": "C4", "5": "C5", "6": "C6", "7": "O1", "8": "O2", "9": "O3", "10": "O4", "11": "O5", "12": "O6" }, "PlanarAtoms": [], "ChiralAtoms": [ 1, 2, 3, 4, 5 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 1, 2, 3, 4, 5 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "1-7": 1, "1-11": 1, "2-3": 1, "2-8": 1, "3-4": 1, "3-9": 1, "4-5": 1, "4-10": 1, "5-6": 1, "5-11": 1, "6-12": 1 }, "Summary": { "Analyzed": 3, "HasAll": 3, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 3, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 3, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 0, "Missing_Atoms": 0, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "3O0W", "3O0X" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "GLC", "Id": "3O0W_3_2028", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLC 4 A", "ResidueCount": 1, "Residues": [ "GLC 4 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.12 }, { "ModelName": "GLC", "Id": "3O0X_3_4067", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLC 4 A", "ResidueCount": 1, "Residues": [ "GLC 4 A" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.132 }, { "ModelName": "GLC", "Id": "3O0X_7_4113", "State": "Validated", "Flags": [ "Analyzed", "HasAll", "HasAll_GoodChirality", "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors" ], "MainResidue": "GLC 8 B", "ResidueCount": 1, "Residues": [ "GLC 8 B" ], "MissingAtomCount": 0, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 0, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 3, "MissingAtoms": [], "MissingRings": "", "WrongBonds": [], "NameMismatches": {}, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 0.137 } ], "Warnings": {}, "Errors": {} }, { "ModelName": "CIS", "LongName": "(15z)-n-((1s,2r,3e)-2-hydroxy-1-{[(3-o-sulfo-beta-d-galactopyranosyl)oxy]methyl}heptadec-3-enyl)tetracos-15-enamide", "Formula": "C{48}H{91}N{1}O{11}S{1}", "CoordinateSource": "CifModel", "ModelNames": { "1": "C17", "2": "C16", "3": "C15", "4": "C14", "5": "C13", "6": "C12", "7": "C11", "8": "C10", "9": "C9", "10": "C8", "11": "C7", "12": "C6", "13": "C5", "14": "C4", "15": "C3", "16": "C2", "17": "O1", "18": "C1", "19": "C", "20": "O", "21": "C43", "22": "C44", "23": "O3", "24": "O6", "25": "C47", "26": "C48", "27": "O7", "28": "C46", "29": "O5", "30": "C45", "31": "O4", "32": "S", "33": "O10", "34": "O9", "35": "O8", "36": "N", "37": "C18", "38": "O2", "39": "C19", "40": "C20", "41": "C21", "42": "C22", "43": "C23", "44": "C24", "45": "C25", "46": "C26", "47": "C27", "48": "C28", "49": "C29", "50": "C30", "51": "C31", "52": "C32", "53": "C33", "54": "C34", "55": "C35", "56": "C36", "57": "C37", "58": "C38", "59": "C39", "60": "C40", "61": "C41" }, "PlanarAtoms": [], "ChiralAtoms": [ 16, 18, 21, 22, 25, 28, 30 ], "ChiralAtomsInfo": { "Planar": [], "Carbon": [ 16, 18, 21, 22, 25, 28, 30 ], "Metal": [], "NonSingleBond": [] }, "ModelBonds": { "1-2": 1, "2-3": 1, "3-4": 1, "4-5": 1, "5-6": 1, "6-7": 1, "7-8": 1, "8-9": 1, "9-10": 1, "10-11": 1, "11-12": 1, "12-13": 1, "13-14": 1, "14-15": 2, "15-16": 1, "16-17": 1, "16-18": 1, "18-19": 1, "18-36": 1, "19-20": 1, "20-21": 1, "21-22": 1, "21-24": 1, "22-23": 1, "22-30": 1, "24-25": 1, "25-26": 1, "25-28": 1, "26-27": 1, "28-29": 1, "28-30": 1, "30-31": 1, "31-32": 1, "32-33": 1, "32-34": 2, "32-35": 2, "36-37": 1, "37-38": 2, "37-39": 1, "39-40": 1, "40-41": 1, "41-42": 1, "42-43": 1, "43-44": 1, "44-45": 1, "45-46": 1, "46-47": 1, "47-48": 1, "48-49": 1, "49-50": 1, "50-51": 1, "51-52": 1, "52-53": 2, "53-54": 1, "54-55": 1, "55-56": 1, "56-57": 1, "57-58": 1, "58-59": 1, "59-60": 1, "60-61": 1 }, "Summary": { "Analyzed": 1, "HasAll": 0, "HasAll_BadChirality": 0, "HasAll_BadChirality_Carbon": 0, "HasAll_BadChirality_Metal": 0, "HasAll_BadChirality_NonSingleBond": 0, "HasAll_BadChirality_Other": 0, "HasAll_BadChirality_Planar": 0, "HasAll_Foreign": 0, "HasAll_GoodChirality": 0, "HasAll_GoodChirality_IgnorePlanarAndNonSingleBondErrors": 0, "HasAll_NameMismatch": 0, "HasAll_Substitutions": 0, "HasAll_WrongBonds": 0, "HasAll_ZeroRmsd": 0, "Has_AlternateLocation": 0, "Missing": 1, "Missing_Atoms": 1, "Missing_Degenerate": 0, "Missing_Rings": 0, "NotAnalyzed": 0 }, "StructureNames": [ "4APQ" ], "NotAnalyzedNames": [], "Entries": [ { "ModelName": "CIS", "Id": "4APQ_9_6511", "State": "Validated", "Flags": [ "Analyzed", "Missing", "Missing_Atoms" ], "MainResidue": "CIS 1296 A", "ResidueCount": 1, "Residues": [ "CIS 1296 A" ], "MissingAtomCount": 40, "MissingRingCount": 0, "WrongBondCount": 0, "HasBondDiscrepancy": false, "NameMismatchCount": 2, "ForeignAtomCount": 0, "ChiralityMismatchCount": 0, "SubstitutionCount": 0, "UnmatchedMotiveAtomCount": 0, "MissingAtoms": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 ], "MissingRings": "", "WrongBonds": [], "NameMismatches": { "33": "O9 O 6527", "34": "O10 O 6526" }, "ForeignAtoms": {}, "ChiralityMismatches": {}, "Substitutions": {}, "AlternateLocationCount": 0, "ModelRmsd": 1.387 } ], "Warnings": {}, "Errors": {} } ] }