@> 2056 atoms and 1 coordinate set(s) were parsed in 0.07s.

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

Visualizations and results

Original Structure Visualization

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@> 2056 atoms and 1 coordinate set(s) were parsed in 0.08s.

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

1nqdA_TEMP
Blue:1nqjB
Red:1nqdA

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AlphaFold predictions

Best AF prediction to fold 1

@> 932 atoms and 1 coordinate set(s) were parsed in 0.03s.

@> 2056 atoms and 1 coordinate set(s) were parsed in 0.07s.

@> 932 atoms and 1 coordinate set(s) were parsed in 0.04s.

@> 2056 atoms and 1 coordinate set(s) were parsed in 0.07s.

No max_af_pdb1

Best AF prediction to fold 2

@> 932 atoms and 1 coordinate set(s) were parsed in 0.03s.

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

@> 932 atoms and 1 coordinate set(s) were parsed in 0.03s.

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

No max_af_pdb2

EsmFold Prediction

	fold_pair	fold	TMscore_fold1	TMscore_fold2	cluster_num	TM_mean_cluster_pdb1	TM_mean_cluster_pdb2	sample_count	is_fold_1	is_fold_2	cluster_fold_1	cluster_fold_2
0	1dzlA_5keqF	ShallowMsa_000_1.pdb	0.21478	0.22071	000	0.281451	0.2755	10	1	0	1	0
1	1dzlA_5keqF	ShallowMsa_000_0.pdb	0.23730	0.24378	000	0.281451	0.2755	10	1	0	1	0
2	1dzlA_5keqF	ShallowMsa_000_2.pdb	0.38172	0.36978	000	0.281451	0.2755	10	1	0	1	0
3	1dzlA_5keqF	ShallowMsa_000_3.pdb	0.38407	0.38314	000	0.281451	0.2755	10	1	0	1	0
4	1dzlA_5keqF	ShallowMsa_000_7.pdb	0.18823	0.17477	000	0.281451	0.2755	10	1	0	1	0

Best EsmFold prediction to fold 1

single positional indexer is out-of-bounds
name 'max_esm_pdb1' is not defined

Best EsmFold prediction to fold 2

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

@> 932 atoms and 1 coordinate set(s) were parsed in 0.03s.

@> 1064 atoms and 1 coordinate set(s) were parsed in 0.04s.

@> 932 atoms and 1 coordinate set(s) were parsed in 0.03s.

reference and target coordinate arrays must have same number of atoms
0.97429
An invalid selection string is encountered:
'resnum '
 ^ must be followed by values

	fold_pair	fold	TMscore_fold1	TMscore_fold2	cluster_num	TM_mean_cluster_pdb1	TM_mean_cluster_pdb2	sample_count	is_fold_1	is_fold_2	cluster_fold_1	cluster_fold_2
2833	1nqjB_1nqdA	ShallowMsa_010_1.pdb	0.85291	0.97429	010	0.762800	0.855282	10	0	1	0	1
2925	1nqjB_1nqdA	ShallowMsa_019_4.pdb	0.85291	0.97429	019	0.788351	0.851142	10	0	1	0	1
2771	1nqjB_1nqdA	ShallowMsa_004_7.pdb	0.85291	0.97429	004	0.749460	0.811058	10	0	1	0	1
2817	1nqjB_1nqdA	ShallowMsa_008_5.pdb	0.85291	0.97429	008	0.755264	0.833999	10	0	1	0	1
2839	1nqjB_1nqdA	ShallowMsa_011_8.pdb	0.85291	0.97429	011	0.759878	0.852080	10	0	1	0	1
...	...	...	...	...	...	...	...	...	...	...	...	...
2816	1nqjB_1nqdA	ShallowMsa_008_4.pdb	0.67970	0.71379	008	0.755264	0.833999	10	0	1	0	1
2819	1nqjB_1nqdA	ShallowMsa_009_9.pdb	0.66321	0.71368	009	0.753575	0.813312	10	0	1	0	1
2869	1nqjB_1nqdA	ShallowMsa_014_9.pdb	0.64471	0.70421	014	0.766470	0.841917	10	0	1	0	1
2753	1nqjB_1nqdA	ShallowMsa_002_4.pdb	0.61445	0.69464	002	0.730552	0.824872	10	0	1	0	1
2811	1nqjB_1nqdA	ShallowMsa_008_0.pdb	0.65943	0.68077	008	0.755264	0.833999	10	0	1	0	1

210 rows × 12 columns

Contact maps Msa Transformers

array(['1qb3A_3qy2A', '3l5nB_2a73B', '5l35G_5l35D', '4ydqB_4twaA',
       '2mwfA_2nntA', '1qlnA_1h38D', '1xezA_3o44A', '1zk9A_3jv6A',
       '1xjuB_1xjtA', '3meeA_4b3oB', '3r9jC_2kxoA', '5f5rB_5f3kA',
       '1nqjB_1nqdA', '4yhdG_7ahlE', '1mnmD_1mnmC', '2bzyB_2lqwA',
       '3lowA_3m1bF', '1iytA_2naoF', '2kb8A_6vw2A', '5et5A_3ifaA',
       '1nocA_1qomB', '4o01D_4o0pA', '3v0tA_3uyiA', '4q79F_4uv2D',
       '2uy7D_5fluE', '5c1vB_5c1vA', '2k42A_1ceeB', '2lelA_2k0qA',
       '1miqB_1qs8B', '3t5oA_4a5wB', '6c6sD_2ougC', '3lqcA_1xntA',
       '3mkoA_5ineA', '5jytA_2qkeE', '4dxrA_4dxtA', '2kkwA_2n0aD',
       '5c3iF_3kuyA', '5tpnA_1g2cF', '3j7vG_3j7wB', '1svfC_4wsgC',
       '5jztG_5jzhA', '5bmyA_5b3zA', '2z9oB_1repC', '2n54B_2hdmA',
       '3g0hA_3ewsB', '1rk4B_1k0nA', '1kctA_3t1pA', '2c1vB_2c1uC',
       '2lv1A_6lniA', '4pyjA_4pyiA', '2qqjA_4qdsA', '1xtgB_3j97M',
       '4n9wA_4nc9C', '2lepA_4hddA', '5lj3M_3tp2A', '5i2sA_5i2mA',
       '5ly6B_5aoeB', '4tsyD_3zwgN', '3m7pA_3ejhA', '1eboE_5fhcJ',
       '2jmrA_4j3oF', '2namA_1uxmK', '4qhhA_4qhfA', '1dzlA_5keqF',
       '4rmbB_4rmbA', '2pbkB_3njqA', '4xwsD_4y0mJ', '2h44A_1rkpA',
       '5wrgC_1wyyB', '1jfkA_2nxqB', '3kdsG_2ce7C', '3hdfA_3hdeA',
       '3ztjE_5hmgA', '1x0gD_1x0gA', '3l9qB_4rr2D', '1nrjB_2gedB',
       '4rwqB_4rwnA', '2p3vD_2p3vA', '4h2aA_3j9cA', '5hk5H_4jphB',
       '4zrbH_4zrbC', '2vfxL_3gmhL', '4gqcB_4gqcC'], dtype=object)