| { |
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| "ID": "GS00047", |
| "name": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAcb1-OH", |
| "glycam": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAc", |
| "iupac": "Fuc(a1-2)Gal(b1-4)[Fuc(a1-3)]GlcNAc", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-D-GlcNAc", |
| "glytoucan": "G04690JX", |
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| "oxford": null, |
| "mass": 675.26, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Fuc(a1-2)" |
| ], |
| "components": { |
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| "composition": { |
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| "HexNAc": 1, |
| "dHex": 2 |
| }, |
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| "hbond_donor": 12, |
| "hbond_acceptor": 19, |
| "entropy": 10.902937389438117, |
| "clusters": { |
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| "Cluster 1": 24.86, |
| "Cluster 2": 21.04, |
| "Cluster 3": 17.3, |
| "Cluster 4": 5.39 |
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| "coverage_clusters": { |
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| "Cluster 1": 13.2987, |
| "Cluster 2": 10.6189, |
| "Cluster 3": 7.4326, |
| "Cluster 4": 2.3898, |
| "Cluster 5": 2.2364, |
| "Cluster 6": 2.1964, |
| "Cluster 7": 1.8831, |
| "Cluster 8": 1.8631, |
| "Cluster 9": 0.6866, |
| "Cluster 10": 0.2766, |
| "Cluster 11": 0.25, |
| "Cluster 12": 0.19, |
| "Cluster 13": 0.1567, |
| "Cluster 14": 0.1567, |
| "Cluster 15": 0.0433, |
| "Cluster 16": 0.0367 |
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| "silhouette_scores": { |
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| "3": 0.23865146941798449, |
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| 12 |
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| "4": [ |
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| 5, |
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| 11, |
| 13, |
| 14 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
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| "cumulative_variance": [ |
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| 0.21779552327751706, |
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| 0.32865946153572045, |
| 0.37150519978473495, |
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| 0.4730505217488487, |
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| 0.5232656994750028 |
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| "n_components": 10 |
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| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00047", |
| "name": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAcb1-OH", |
| "glycam": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAca1-OH", |
| "iupac": "Fuc(a1-2)Gal(b1-4)[Fuc(a1-3)]GlcNAc(a1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-α-D-GlcpNAc-(1→", |
| "glytoucan": "G82236PZ", |
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| }, |
| "beta": { |
| "ID": "GS00047", |
| "name": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAcb1-OH", |
| "glycam": "LFucpa1-2DGalpb1-4[LFucpa1-3]DGlcpNAcb1-OH", |
| "iupac": "Fuc(a1-2)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→", |
| "glytoucan": "G00052MO", |
| "wurcs": "WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5]/1-2-3-2/a3-b1_a4-c1_c2-d1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
