@> 541 atoms and 20 coordinate set(s) were parsed in 0.11s.
@> 486 atoms and 10 coordinate set(s) were parsed in 0.06s.
Visualizations and results¶
Original Structure Visualization¶
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@> 541 atoms and 20 coordinate set(s) were parsed in 0.12s.
@> 486 atoms and 10 coordinate set(s) were parsed in 0.06s.
plot fail !
AlphaFold predictions¶
Best AF prediction to fold 1¶
@> 279 atoms and 1 coordinate set(s) were parsed in 0.01s.
@> 541 atoms and 20 coordinate set(s) were parsed in 0.12s.
Blue:ShallowMsa_049_unrelaxed_rank_004_alphafold2_ptm_model_4_seed_000 Red:2mwfA
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Best AF prediction to fold 2¶
No max_af_pdb2
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¶
@> 541 atoms and 20 coordinate set(s) were parsed in 0.12s.
@> 260 atoms and 1 coordinate set(s) were parsed in 0.01s.
@> 541 atoms and 20 coordinate set(s) were parsed in 0.12s.
@> 260 atoms and 1 coordinate set(s) were parsed in 0.01s.
reference and target coordinate arrays must have same number of atoms An invalid selection string is encountered: 'resnum ' ^ must be followed by values
Best EsmFold prediction to fold 2¶
single positional indexer is out-of-bounds 0.60888 name 'pdb_file2_' is not defined
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 |
|---|
Contact maps Msa Transformers¶
