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19fd443501a3c30ba73c9a9991f6b468a500786b
prodigy/tests/test_data/dataset.json
Olamide Isreal 19fd443501
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Configure PRODIGY pipeline for WES execution with S3 and Harbor
2026-03-17 16:38:16 +01:00

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{
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"CP": 10,
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"PP": 0,
"AP": 2,
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"1R0R": {
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"DG": -14.2,
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"iRMSD": 0.45,
"BSA": 1409,
"CC": 1,
"CP": 13,
"AC": 8,
"PP": 6,
"AP": 21,
"AA": 31,
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"1S1Q": {
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"DG": -4.3,
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"iRMSD": 0.98,
"BSA": 1288,
"CC": 1,
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"AC": 11,
"PP": 6,
"AP": 16,
"AA": 16,
"nis_p": 35.67,
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"nis_c": 28.65
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"1US7": {
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"DG": -8.1,
"ba_val": -6.8,
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"iRMSD": 1.06,
"BSA": 1106,
"CC": 6,
"CP": 6,
"AC": 10,
"PP": 1,
"AP": 5,
"AA": 14,
"nis_p": 27.6,
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"1VFB": {
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"DG": -11.5,
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"iRMSD": 1.02,
"BSA": 1383,
"CC": 2,
"CP": 8,
"AC": 20,
"PP": 3,
"AP": 13,
"AA": 14,
"nis_p": 45.67,
"nis_a": 31.89,
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"1WEJ": {
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"DG": -12.5,
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"iRMSD": 0.31,
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"CP": 9,
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"PP": 2,
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"AA": 8,
"nis_p": 41.26,
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},
"1XQS": {
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"DG": -7.1,
"ba_val": -11.2,
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"iRMSD": 1.77,
"BSA": 2350,
"CC": 24,
"CP": 18,
"AC": 24,
"PP": 7,
"AP": 15,
"AA": 3,
"nis_p": 29.74,
"nis_a": 35.29,
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},
"1XU1": {
"Interacting_chains": "ABD:T",
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"DG": -11.2,
"ba_val": -9.1,
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"iRMSD": 1.3,
"BSA": 1700,
"CC": 8,
"CP": 12,
"AC": 21,
"PP": 3,
"AP": 10,
"AA": 16,
"nis_p": 31.76,
"nis_a": 39.19,
"nis_c": 29.05
},
"1Z0K": {
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"DG": -7,
"ba_val": -11.7,
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"iRMSD": 0.53,
"BSA": 1787,
"CC": 5,
"CP": 7,
"AC": 14,
"PP": 2,
"AP": 21,
"AA": 27,
"nis_p": 34.78,
"nis_a": 30.43,
"nis_c": 34.78
},
"1ZHI": {
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"DG": -9.1,
"ba_val": -8.7,
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"iRMSD": 0.68,
"BSA": 1322,
"CC": 5,
"CP": 4,
"AC": 18,
"PP": 2,
"AP": 12,
"AA": 12,
"nis_p": 28.03,
"nis_a": 38.26,
"nis_c": 33.71
},
"2A9K": {
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"DG": -10.2,
"ba_val": -11.5,
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"iRMSD": 0.85,
"BSA": 1751,
"CC": 4,
"CP": 15,
"AC": 23,
"PP": 6,
"AP": 23,
"AA": 14,
"nis_p": 30.08,
"nis_a": 31.95,
"nis_c": 37.97
},
"2ABZ": {
"Interacting_chains": "B:E",
"Functional_class": "EI",
"DG": -11.7,
"ba_val": -12.0,
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"iRMSD": 0.9,
"BSA": 1447,
"CC": 4,
"CP": 2,
"AC": 18,
"PP": 4,
"AP": 18,
"AA": 25,
"nis_p": 44.02,
"nis_a": 34.62,
"nis_c": 21.37
},
"2AJF": {
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"DG": -10.6,
"ba_val": -10.8,
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"iRMSD": 0.65,
"BSA": 1704,
"CC": 1,
"CP": 8,
"AC": 18,
"PP": 5,
"AP": 19,
"AA": 10,
"nis_p": 37.72,
"nis_a": 35.96,
"nis_c": 26.32
},
"2AQ3": {
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"Functional_class": "NC",
"DG": -6.7,
"ba_val": -7.4,
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"iRMSD": 1.82,
"BSA": 1105,
"CC": 2,
"CP": 7,
"AC": 7,
"PP": 6,
"AP": 7,
"AA": 15,
"nis_p": 39.44,
"nis_a": 30.68,
"nis_c": 29.88
},
"2C0L": {
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"DG": -9.8,
"ba_val": -11.2,
"Experimental_method": "ITC",
"iRMSD": 2.62,
"BSA": 2013,
"CC": 9,
"CP": 9,
"AC": 13,
"PP": 3,
"AP": 25,
"AA": 28,
"nis_p": 27.78,
"nis_a": 40.28,
"nis_c": 31.94
},
"2FJU": {
"Interacting_chains": "B:A",
"Functional_class": "OG",
"DG": -7.2,
"ba_val": -5.9,
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"iRMSD": 1.04,
"BSA": 1245,
"CC": 3,
"CP": 4,
"AC": 6,
"PP": 3,
"AP": 6,
"AA": 18,
"nis_p": 28.97,
"nis_a": 39.28,
"nis_c": 31.75
},
"2GOX": {
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"Functional_class": "OX",
"DG": -12.1,
"ba_val": -11.3,
"Experimental_method": "SPR",
"iRMSD": 0.6,
"BSA": 1631,
"CC": 13,
"CP": 6,
"AC": 17,
"PP": 3,
"AP": 19,
"AA": 6,
"nis_p": 30.47,
"nis_a": 35.62,
"nis_c": 33.91
},
"2HQS": {
"Interacting_chains": "A:H",
"Functional_class": "OX",
"DG": -10.2,
"ba_val": -12.1,
"Experimental_method": "ITC",
"iRMSD": 1.14,
"BSA": 2333,
"CC": 10,
"CP": 21,
"AC": 37,
"PP": 5,
"AP": 17,
"AA": 19,
"nis_p": 33.24,
"nis_a": 43.88,
"nis_c": 22.87
},
"2HRK": {
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"Functional_class": "OX",
"DG": -11,
"ba_val": -8.7,
"Experimental_method": "SPR",
"iRMSD": 2.03,
"BSA": 1595,
"CC": 8,
"CP": 11,
"AC": 14,
"PP": 1,
"AP": 9,
"AA": 13,
"nis_p": 32.47,
"nis_a": 40.26,
"nis_c": 27.27
},
"2I25": {
"Interacting_chains": "N:L",
"Functional_class": "A",
"DG": -12.3,
"ba_val": -12.0,
"Experimental_method": "SPR",
"iRMSD": 1.21,
"BSA": 1425,
"CC": 7,
"CP": 7,
"AC": 17,
"PP": 2,
"AP": 18,
"AA": 13,
"nis_p": 39.11,
"nis_a": 31.84,
"nis_c": 29.05
},
"2MTA": {
"Interacting_chains": "HL:A",
"Functional_class": "ES",
"DG": -7.4,
"ba_val": -7.8,
"Experimental_method": "spectroscopy",
"iRMSD": 0.41,
"BSA": 1461,
"CC": 3,
"CP": 3,
"AC": 21,
"PP": 2,
"AP": 11,
"AA": 24,
"nis_p": 24.53,
"nis_a": 45.75,
"nis_c": 29.72
},
"2NYZ": {
"Interacting_chains": "AB:D",
"Functional_class": "OR",
"DG": -12.7,
"ba_val": -12.7,
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"iRMSD": 2.09,
"BSA": 2160,
"CC": 6,
"CP": 10,
"AC": 18,
"PP": 5,
"AP": 25,
"AA": 20,
"nis_p": 38.5,
"nis_a": 36.41,
"nis_c": 25.09
},
"2OOB": {
"Interacting_chains": "A:B",
"Functional_class": "ES",
"DG": -5.7,
"ba_val": -6.2,
"Experimental_method": "ITC",
"iRMSD": 0.85,
"BSA": 808,
"CC": 3,
"CP": 3,
"AC": 13,
"PP": 0,
"AP": 2,
"AA": 15,
"nis_p": 27.17,
"nis_a": 34.78,
"nis_c": 38.04
},
"2PCB": {
"Interacting_chains": "A:B",
"Functional_class": "NC",
"DG": -6.8,
"ba_val": -7.4,
"Experimental_method": "ITC",
"iRMSD": 0.45,
"BSA": 1029,
"CC": 11,
"CP": 4,
"AC": 7,
"PP": 3,
"AP": 7,
"AA": 1,
"nis_p": 30.87,
"nis_a": 35.37,
"nis_c": 33.76
},
"2PCC": {
"Interacting_chains": "A:B",
"Functional_class": "ES",
"DG": -7.9,
"ba_val": -8.1,
"Experimental_method": "ITC",
"iRMSD": 0.39,
"BSA": 1141,
"CC": 8,
"CP": 6,
"AC": 5,
"PP": 2,
"AP": 10,
"AA": 8,
"nis_p": 32.81,
"nis_a": 34.7,
"nis_c": 32.49
},
"2TGP": {
"Interacting_chains": "Z:I",
"Functional_class": "NC",
"DG": -7.5,
"ba_val": -12.3,
"Experimental_method": "spectroscopy",
"iRMSD": 0.57,
"BSA": 1432,
"CC": 4,
"CP": 9,
"AC": 28,
"PP": 1,
"AP": 14,
"AA": 20,
"nis_p": 43.0,
"nis_a": 38.65,
"nis_c": 18.36
},
"2VIR": {
"Interacting_chains": "AB:C",
"Functional_class": "A",
"DG": -12.3,
"ba_val": -10.9,
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"iRMSD": 0.8,
"BSA": 1263,
"CC": 0,
"CP": 5,
"AC": 8,
"PP": 9,
"AP": 25,
"AA": 12,
"nis_p": 43.16,
"nis_a": 38.02,
"nis_c": 18.82
},
"2VIS": {
"Interacting_chains": "AB:C",
"Functional_class": "NC",
"DG": -7.4,
"ba_val": -11.0,
"Experimental_method": "SPR",
"iRMSD": 0.8,
"BSA": 1296,
"CC": 0,
"CP": 5,
"AC": 8,
"PP": 7,
"AP": 23,
"AA": 16,
"nis_p": 43.68,
"nis_a": 37.93,
"nis_c": 18.39
},
"2WPT": {
"Interacting_chains": "A:B",
"Functional_class": "NC",
"DG": -10.7,
"ba_val": -11.9,
"Experimental_method": "stopped-flow",
"iRMSD": 1.61,
"BSA": 1581,
"CC": 8,
"CP": 14,
"AC": 12,
"PP": 2,
"AP": 28,
"AA": 10,
"nis_p": 23.13,
"nis_a": 27.21,
"nis_c": 49.66
},
"3BZD": {
"Interacting_chains": "A:B",
"Functional_class": "OX",
"DG": -9.6,
"ba_val": -9.4,
"Experimental_method": "ITC",
"iRMSD": 1.08,
"BSA": 1312,
"CC": 4,
"CP": 7,
"AC": 6,
"PP": 7,
"AP": 15,
"AA": 12,
"nis_p": 41.04,
"nis_a": 29.48,
"nis_c": 29.48
},
"3CPH": {
"Interacting_chains": "G:A",
"Functional_class": "OG",
"DG": -8.8,
"ba_val": -9.3,
"Experimental_method": "ITC",
"iRMSD": 2.12,
"BSA": 1685,
"CC": 6,
"CP": 7,
"AC": 14,
"PP": 2,
"AP": 15,
"AA": 19,
"nis_p": 28.77,
"nis_a": 35.73,
"nis_c": 35.5
},
"3SGB": {
"Interacting_chains": "E:I",
"Functional_class": "EI",
"DG": -14.5,
"ba_val": -13.1,
"Experimental_method": "spectroscopy",
"iRMSD": 0.36,
"BSA": 1268,
"CC": 3,
"CP": 5,
"AC": 15,
"PP": 2,
"AP": 20,
"AA": 20,
"nis_p": 49.42,
"nis_a": 36.05,
"nis_c": 14.53
},
"4CPA": {
"Interacting_chains": "A:I",
"Functional_class": "EI",
"DG": -11.3,
"ba_val": -10.1,
"Experimental_method": "spectroscopy",
"iRMSD": 1.52,
"BSA": 1177,
"CC": 0,
"CP": 3,
"AC": 16,
"PP": 5,
"AP": 10,
"AA": 19,
"nis_p": 47.96,
"nis_a": 31.67,
"nis_c": 20.36
}
}
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