@> 3578 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.13s.
Visualizations and results¶
Original Structure Visualization¶
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@> 3578 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.12s.
5keqF_TEMP
Blue:1dzlA Red:5keqF
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AlphaFold predictions¶
Best AF prediction to fold 1¶
@> 3582 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3578 atoms and 1 coordinate set(s) were parsed in 0.12s.
Blue:ShallowMsa_018_unrelaxed_rank_001_alphafold2_ptm_model_4_seed_000 Red:1dzlA
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Best AF prediction to fold 2¶
@> 3582 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3582 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.12s.
5keqF_TEMP
Blue:ShallowMsa_012_unrelaxed_rank_001_alphafold2_ptm_model_5_seed_000 Red:5keqF
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
EsmFold Prediction¶
Out[10]:
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¶
@> 3578 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3337 atoms and 1 coordinate set(s) were parsed in 0.11s.
@> 3578 atoms and 1 coordinate set(s) were parsed in 0.12s.
reference and target coordinate arrays must have same number of atoms
@> 3337 atoms and 1 coordinate set(s) were parsed in 0.11s.
ShallowMsa_000_3_TEMP
Blue:1dzlA Red:ShallowMsa_000_3
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
Best EsmFold prediction to fold 2¶
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3670 atoms and 1 coordinate set(s) were parsed in 0.12s.
@> 3714 atoms and 1 coordinate set(s) were parsed in 0.12s.
reference and target coordinate arrays must have same number of atoms 0.29606
@> 3670 atoms and 1 coordinate set(s) were parsed in 0.12s.
ShallowMsa_008_6_TEMP
Blue:5keqF Red:ShallowMsa_008_6
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
Out[13]:
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
87 | 1dzlA_5keqF | ShallowMsa_008_6.pdb | 0.30694 | 0.29606 | 008 | 0.243319 | 0.244856 | 10 | 0 | 1 | 0 | 1 |
71 | 1dzlA_5keqF | ShallowMsa_007_5.pdb | 0.27663 | 0.28514 | 007 | 0.225681 | 0.234574 | 10 | 0 | 1 | 0 | 1 |
165 | 1dzlA_5keqF | ShallowMsa_016_7.pdb | 0.27460 | 0.27559 | 016 | 0.240181 | 0.241685 | 10 | 0 | 1 | 0 | 1 |
190 | 1dzlA_5keqF | ShallowMsa_019_0.pdb | 0.23867 | 0.27477 | 019 | 0.241114 | 0.246031 | 10 | 0 | 1 | 0 | 1 |
83 | 1dzlA_5keqF | ShallowMsa_008_0.pdb | 0.27282 | 0.26778 | 008 | 0.243319 | 0.244856 | 10 | 0 | 1 | 0 | 1 |
... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
74 | 1dzlA_5keqF | ShallowMsa_007_2.pdb | 0.19625 | 0.20959 | 007 | 0.225681 | 0.234574 | 10 | 0 | 1 | 0 | 1 |
203 | 1dzlA_5keqF | ShallowMsa_020_6.pdb | 0.21618 | 0.20830 | 020 | 0.234509 | 0.235098 | 10 | 0 | 1 | 0 | 1 |
166 | 1dzlA_5keqF | ShallowMsa_016_3.pdb | 0.22727 | 0.20752 | 016 | 0.240181 | 0.241685 | 10 | 0 | 1 | 0 | 1 |
162 | 1dzlA_5keqF | ShallowMsa_016_5.pdb | 0.21579 | 0.20555 | 016 | 0.240181 | 0.241685 | 10 | 0 | 1 | 0 | 1 |
82 | 1dzlA_5keqF | ShallowMsa_008_1.pdb | 0.21643 | 0.19731 | 008 | 0.243319 | 0.244856 | 10 | 0 | 1 | 0 | 1 |
100 rows × 12 columns
Contact maps Msa Transformers¶
Out[15]:
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)