Constraint-guided all-atom refinement — fold report
Secondary structure
█ helix █ strand █ loop
| ensemble_pdb | general_benchmark/evidence_ladder/0pct_masked/1CTF/1CTF.ensemble.pdb |
| n_models | 2 |
Flexibility (RMSF)
| most_flexible_residues | [28, 20, 17, 43, 38] |
| n_models | 2 |
| rmsf_max | 0.05 |
| rmsf_mean | 0.02 |
| coil | 3 |
| helix | 40 |
| strand | 14 |
| three_ten | 9 |
CEGGGHEGHHHHHHHHHHHHHHEHEEGHGHHHHHHGEHEGHEEHEEHHHHHHHHHHHHHHCEGEEC
| contacts | 245 |
| long-range (|i−j|≥6) | 100 |
| threshold (Å) | 8.0 |
Predicted contacts (≤8Å Cα–Cα). Diagonal = sequence· far from the diagonal = long-range tertiary contacts.
mean=0.014Å · max=0.076Å · N=66
PAE-equivalent: expected positional error of residue j relative to i (Å, from the ensemble spread). green=confident → red=uncertain. Off-diagonal block = uncertain interface between two rigid units (domains).
| total | 30 |
| helix | 27 |
| sheet | 3 |
| partner_a | partner_b | kind |
|---|---|---|
| K6 | A10 | helix |
| A10 | A14 | helix |
| N11 | V15 | helix |
| K12 | I16 | helix |
| V13 | K17 | helix |
| A14 | A18 | helix |
| V15 | V19 | helix |
| I16 | R20 | helix |
| K17 | G21 | helix |
| A18 | A22 | helix |
| R20 | G24 | helix |
| G24 | K28 | helix |
| K28 | D32 | helix |
| A30 | V34 | helix |
| K31 | E35 | helix |
| V34 | P38 | helix |
| G44 | D48 | helix |
| K47 | E51 | helix |
| D48 | A52 | helix |
| D49 | L53 | helix |
| A50 | K54 | helix |
| E51 | K55 | helix |
| A52 | A56 | helix |
| L53 | L57 | helix |
| K54 | E58 | helix |
| K55 | E59 | helix |
| A56 | A60 | helix |
| T23 | K42 | sheet |
| T23 | E43 | sheet |
| L25 | K42 | sheet |
| buried | 29 |
| exposed | 19 |
| distogram_nll | 0.6695 |
| lj_near | 0 |
| lj_severe | 0 |
| ramachandran_forbidden_fraction | 0.0 |
| index | residue | chi1_deg | chi2_deg |
|---|---|---|---|
| 1 | F | -67.800 | 100.000 |
| 2 | D | -54.700 | 3.000 |
| 3 | V | -67.500 | -10.300 |
| 4 | I | -56.300 | -51.900 |
| 5 | L | -57.000 | -55.200 |
| 6 | K | -56.900 | -48.700 |
| 11 | N | -57.400 | -10.800 |
| 12 | K | -65.000 | -63.200 |
| 13 | V | -61.000 | 8.600 |
| 15 | V | -58.000 | -13.600 |
| 16 | I | -57.600 | -67.300 |
| 17 | K | -70.400 | -49.300 |
| 19 | V | -64.300 | -12.100 |
| 20 | R | -55.600 | -61.400 |
| 23 | T | -65.000 | 4.900 |
| 25 | L | -58.900 | -67.300 |
| 27 | L | -49.900 | -50.900 |
| 28 | K | -57.700 | -49.900 |
| 29 | E | -69.900 | -67.300 |
| 31 | K | -62.700 | -65.500 |
| 32 | D | -52.400 | -4.300 |
| 33 | L | -65.100 | -59.000 |
| 34 | V | -67.800 | 9.100 |
| 35 | E | -70.200 | -48.300 |
| 36 | S | -54.000 | -9.000 |
| 38 | P | 32.900 | 6.900 |
| 41 | L | -51.600 | -57.200 |
| 42 | K | -64.000 | -70.400 |
| 43 | E | -64.500 | -64.200 |
| 45 | V | -51.500 | -0.800 |
| 46 | S | -68.400 | 6.400 |
| 47 | K | -53.800 | -58.500 |
| 48 | D | -53.800 | -0.200 |
| 49 | D | -59.500 | -2.200 |
| 51 | E | -71.200 | -56.700 |
| 53 | L | -64.900 | -65.800 |
| 54 | K | -62.100 | -53.900 |
| 55 | K | -66.500 | -70.100 |
| 57 | L | -64.400 | -52.900 |
| 58 | E | -56.800 | -51.100 |
| 59 | E | -52.700 | -67.500 |
| 63 | E | -66.500 | -61.700 |
| 64 | V | -66.400 | 10.800 |
| 65 | E | -71.800 | -59.700 |
| 66 | V | -61.800 | -8.300 |
| allatom_rmsd_informative | True |
| bin_accuracy | 0.972718253968254 |
| blind_fold | False |
| ca_drift_after_phase_b | 0.0005135247614785387 |
| ca_rmsd | 0.05461570122799352 |
| contact_f1 | 0.9945054945054945 |
| distogram_pairs | 2016 |
| disulfides_expected | 0 |
| disulfides_locked | 0 |
| ga_delta_energy | 0.0 |
| ga_delta_rmsd | 0.0 |
| ga_fitness_mode | energy |
| heavy_atom_rmsd | 2.2814203379771523 |
| heavy_atom_rmsd_before_sidechain_refine | 2.495229032779709 |
| heavy_atom_rmsd_effective | 2.2814203379771523 |
| lj_near | 0 |
| lj_severe | 0 |
| localized_anchor_rmsd | 0.05461570122799352 |
| matched_heavy_atoms | 468 |
| matched_sidechain_heavy_atoms | 204 |
| max_residue_error | 0.11465807832368893 |
| mode | oracle |
| output_pdb | general_benchmark/evidence_ladder/0pct_masked/1CTF/seeds/seed_1/1CTF.pdb |
| phase_b_ca_rmsd_after | 0.05458192604313364 |
| phase_b_ca_rmsd_before | 0.05458192604313364 |
| phase_b_method | pdbfixer |
| pre_local_rmsd | 0.05836604220697044 |
| ramachandran_forbidden_fraction | 0.0 |
| reference_pdb | set/general_benchmark/1CTF/sequence/1CTF.pdb |
| residues | 66 |
| rotamer_mean_chi1_well_err | 5.358932730453839 |
| rotamer_outlier_count | 0 |
| rotamer_outlier_fraction | 0.0 |
| rotamer_total_with_wells | 45 |
| sidechain_heavy_atom_rmsd | 2.9880485879758263 |
| sidechain_heavy_atom_rmsd_before_sidechain_refine | 3.3460699004243324 |
| sidechain_heavy_atom_rmsd_effective | 2.9880485879758263 |
| ssbond_source | PDB SSBOND records |
| tm_score_ca_ordered | 0.9996193378077642 |
| verdict | PASS |
No restraint conflicts detected.
| pair | current | target | error |
|---|---|---|---|
| A10-S46 | 29.303 | 27.495 | 1.808 |
| K28-K47 | 28.708 | 27.487 | 1.221 |
| A10-G44 | 28.412 | 27.476 | 0.936 |
| A10-K47 | 28.199 | 27.464 | 0.735 |
| K28-D48 | 28.171 | 27.468 | 0.703 |
| A14-S46 | 24.609 | 23.915 | 0.694 |
| A14-G44 | 24.584 | 23.911 | 0.672 |
| N11-D48 | 24.541 | 23.870 | 0.671 |
| residue | error |
|---|---|
| K28 | 0.115 |
| P38 | 0.089 |
| A39 | 0.086 |
| A22 | 0.081 |
| R20 | 0.080 |
| A60 | 0.080 |
| A18 | 0.079 |
| G21 | 0.076 |
| A40 | 0.075 |
| T23 | 0.075 |
| base_seed | 0 |
| candidate_ca_rmsds | [0.05461570122799352, 0.054628242128837316] |
| n_runs | 2 |
| n_workers | 2 |
| native_winner_seed | 1 |
| blind_winner_seed | 0 |
| blind_winner_ca_rmsd | 0.0547 |
| blind_selected_by | composite_fold_energy |
| primary_reason | GA_NO_BACKBONE_IMPROVEMENT |
| reasons | ['GA_NO_BACKBONE_IMPROVEMENT'] |
| status | DIAGNOSED |
{
"allatom_rmsd_informative": true,
"best_of": {
"base_seed": 0,
"candidate_ca_rmsds": [
0.05461570122799352,
0.054628242128837316
],
"n_runs": 2,
"n_workers": 2,
"winner_seed": 1
},
"bin_accuracy": 0.972718253968254,
"blind_fold": false,
"ca_drift_after_phase_b": 0.0005135247614785387,
"ca_rmsd": 0.05461570122799352,
"conflict_summary": {
"message": "No restraint conflicts detected.",
"metrics": {},
"root_causes": [],
"signature": "NONE",
"total_conflicts": 0
},
"contact_f1": 0.9945054945054945,
"distogram_pairs": 2016,
"disulfides_expected": 0,
"disulfides_locked": 0,
"failure_classification": {
"primary_reason": "GA_NO_BACKBONE_IMPROVEMENT",
"reasons": [
"GA_NO_BACKBONE_IMPROVEMENT"
],
"status": "DIAGNOSED"
},
"full_report": {
"contact_map": {
"contacts": [
{
"ca_distance": 6.74,
"i": 1,
"j": 3,
"res_i": "F",
"res_j": "V",
"separation": 2
},
{
"ca_distance": 6.04,
"i": 1,
"j": 43,
"res_i": "F",
"res_j": "E",
"separation": 42
},
{
"ca_distance": 5.17,
"i": 1,
"j": 44,
"res_i": "F",
"res_j": "G",
"separation": 43
},
{
"ca_distance": 5.21,
"i": 1,
"j": 45,
"res_i": "F",
"res_j": "V",
"separation": 44
},
{
"ca_distance": 6.1,
"i": 1,
"j": 46,
"res_i": "F",
"res_j": "S",
"separation": 45
},
{
"ca_distance": 6.41,
"i": 1,
"j": 47,
"res_i": "F",
"res_j": "K",
"separation": 46
},
{
"ca_distance": 6.47,
"i": 1,
"j": 50,
"res_i": "F",
"res_j": "A",
"separation": 49
},
{
"ca_distance": 6.61,
"i": 1,
"j": 66,
"res_i": "F",
"res_j": "V",
"separation": 65
},
{
"ca_distance": 6.37,
"i": 2,
"j": 4,
"res_i": "D",
"res_j": "I",
"separation": 2
},
{
"ca_distance": 6.73,
"i": 2,
"j": 40,
"res_i": "D",
"res_j": "A",
"separation": 38
},
{
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"j": 41,
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"separation": 39
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{
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{
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"j": 43,
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"separation": 41
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{
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"j": 44,
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"separation": 42
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{
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},
{
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"res_i": "D",
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"separation": 48
},
{
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"j": 66,
"res_i": "D",
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"separation": 64
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{
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"i": 3,
"j": 5,
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"separation": 2
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{
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"separation": 37
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{
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{
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{
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{
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{
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{
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{
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"separation": 61
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{
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"separation": 62
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{
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"separation": 63
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{
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{
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{
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{
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{
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{
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{
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{
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"separation": 33
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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},
{
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{
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{
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{
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{
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},
{
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},
{
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},
{
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"separation": 55
},
{
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"i": 9,
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"separation": 2
},
{
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"separation": 3
},
{
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"separation": 53
},
{
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"i": 10,
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"res_i": "A",
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"separation": 2
},
{
"ca_distance": 5.73,
"i": 11,
"j": 13,
"res_i": "N",
"res_j": "V",
"separation": 2
},
{
"ca_distance": 5.63,
"i": 11,
"j": 14,
"res_i": "N",
"res_j": "A",
"separation": 3
},
{
"ca_distance": 6.13,
"i": 11,
"j": 15,
"res_i": "N",
"res_j": "V",
"separation": 4
},
{
"ca_distance": 7.1,
"i": 11,
"j": 60,
"res_i": "N",
"res_j": "A",
"separation": 49
},
{
"ca_distance": 5.45,
"i": 11,
"j": 61,
"res_i": "N",
"res_j": "G",
"separation": 50
},
{
"ca_distance": 6.96,
"i": 11,
"j": 62,
"res_i": "N",
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"separation": 51
},
{
"ca_distance": 5.47,
"i": 12,
"j": 14,
"res_i": "K",
"res_j": "A",
"separation": 2
},
{
"ca_distance": 4.96,
"i": 12,
"j": 15,
"res_i": "K",
"res_j": "V",
"separation": 3
},
{
"ca_distance": 5.87,
"i": 12,
"j": 16,
"res_i": "K",
"res_j": "I",
"separation": 4
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