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Add benchmark reproduction: CPU scoring/eval (evaluate_prediction+batch_eval), reference structures, region manifests, headline prediction sets, reproduce_benchmark.py (reproduces main minority_hit_rate table; 15/15 cells verified by re-scoring 1440 PDBs)

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  1. README_benchmark.md +104 -0
  2. bench/configs/cases.yaml +510 -0
  3. bench/data/manifests/eval_regions.tsv +7 -0
  4. bench/data/processed/structures/GA_GB/GA98_2LHC.pdb +922 -0
  5. bench/data/processed/structures/GA_GB/GB98_2LHD.pdb +925 -0
  6. bench/data/processed/structures/KaiB/state_A.pdb +723 -0
  7. bench/data/processed/structures/KaiB/state_B.pdb +0 -0
  8. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_002.pdb +451 -0
  9. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_002_eval.json +37 -0
  10. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_002_alphafold2_ptm_model_5_seed_002.pdb +451 -0
  11. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_002_alphafold2_ptm_model_5_seed_002_eval.json +37 -0
  12. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_003_alphafold2_ptm_model_4_seed_002.pdb +451 -0
  13. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_003_alphafold2_ptm_model_4_seed_002_eval.json +37 -0
  14. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_004_alphafold2_ptm_model_5_seed_001.pdb +451 -0
  15. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_004_alphafold2_ptm_model_5_seed_001_eval.json +37 -0
  16. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_005_alphafold2_ptm_model_2_seed_002.pdb +451 -0
  17. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_005_alphafold2_ptm_model_2_seed_002_eval.json +37 -0
  18. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_006_alphafold2_ptm_model_2_seed_000.pdb +451 -0
  19. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_006_alphafold2_ptm_model_2_seed_000_eval.json +37 -0
  20. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_007_alphafold2_ptm_model_1_seed_003.pdb +451 -0
  21. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_007_alphafold2_ptm_model_1_seed_003_eval.json +37 -0
  22. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_008_alphafold2_ptm_model_4_seed_000.pdb +451 -0
  23. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_008_alphafold2_ptm_model_4_seed_000_eval.json +37 -0
  24. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_009_alphafold2_ptm_model_3_seed_000.pdb +451 -0
  25. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_009_alphafold2_ptm_model_3_seed_000_eval.json +37 -0
  26. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_010_alphafold2_ptm_model_4_seed_001.pdb +451 -0
  27. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_010_alphafold2_ptm_model_4_seed_001_eval.json +37 -0
  28. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_011_alphafold2_ptm_model_3_seed_003.pdb +451 -0
  29. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_011_alphafold2_ptm_model_3_seed_003_eval.json +37 -0
  30. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_012_alphafold2_ptm_model_2_seed_003.pdb +451 -0
  31. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_012_alphafold2_ptm_model_2_seed_003_eval.json +37 -0
  32. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_013_alphafold2_ptm_model_1_seed_002.pdb +451 -0
  33. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_013_alphafold2_ptm_model_1_seed_002_eval.json +37 -0
  34. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_014_alphafold2_ptm_model_4_seed_003.pdb +451 -0
  35. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_014_alphafold2_ptm_model_4_seed_003_eval.json +37 -0
  36. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_015_alphafold2_ptm_model_2_seed_001.pdb +451 -0
  37. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_015_alphafold2_ptm_model_2_seed_001_eval.json +37 -0
  38. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_016_alphafold2_ptm_model_5_seed_000.pdb +451 -0
  39. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_016_alphafold2_ptm_model_5_seed_000_eval.json +37 -0
  40. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_017_alphafold2_ptm_model_3_seed_001.pdb +451 -0
  41. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_017_alphafold2_ptm_model_3_seed_001_eval.json +37 -0
  42. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_018_alphafold2_ptm_model_1_seed_000.pdb +451 -0
  43. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_018_alphafold2_ptm_model_1_seed_000_eval.json +37 -0
  44. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_019_alphafold2_ptm_model_5_seed_003.pdb +451 -0
  45. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_019_alphafold2_ptm_model_5_seed_003_eval.json +37 -0
  46. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_020_alphafold2_ptm_model_1_seed_001.pdb +451 -0
  47. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_020_alphafold2_ptm_model_1_seed_001_eval.json +37 -0
  48. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_001_alphafold2_ptm_model_2_seed_002.pdb +451 -0
  49. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_001_alphafold2_ptm_model_2_seed_002_eval.json +37 -0
  50. bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_002_alphafold2_ptm_model_2_seed_001.pdb +451 -0
README_benchmark.md ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # SF-Cluster benchmark reproduction (CPU-only)
2
+
3
+ Self-contained bundle that reproduces the headline **`minority_hit_rate`** table
4
+ of SF-Cluster: how often each MSA-subsetting method recovers the *minority /
5
+ rare* conformational state of a fold-switching protein, scored against locked
6
+ reference structures. No GPU required — all AlphaFold2 predictions are shipped.
7
+
8
+ ## What it reproduces
9
+
10
+ Per (method arm x case) fraction of predictions that pass the §9.1 hit criterion
11
+ for the minority state. Cases: **KaiB**, **GA98**, **GB98**. Arms: four SF
12
+ methods (`mosaic_raw`, `gradient_raw`, `contrast_raw`, `region_cluster_raw`) plus
13
+ the `afcluster` (AF-Cluster / DBSCAN) baseline.
14
+
15
+ ### Expected table (published targets, tolerance +/-0.02)
16
+
17
+ | arm | KaiB | GA98 | GB98 |
18
+ |--------------------|--------|--------|--------|
19
+ | mosaic_raw | 0.9500 | 0.9250 | 0.1875 |
20
+ | gradient_raw | 0.6500 | 0.5000 | 0.5000 |
21
+ | contrast_raw | 0.6750 | 0.4500 | 0.0750 |
22
+ | region_cluster_raw | 0.5375 | 0.5000 | 0.4500 |
23
+ | afcluster | 0.3625 | 0.4625 | 0.4375 |
24
+
25
+ KaiB/GA98/GB98 SF arms are n=80 predictions each; afcluster KaiB is n=320,
26
+ GA98/GB98 n=80.
27
+
28
+ ## Hit criterion (protocol §9.1, all three must hold)
29
+
30
+ For the minority reference state:
31
+
32
+ 1. C-alpha RMSD <= 3.0 A on `common_core` residues (Biopython `Superimposer`).
33
+ 2. Mean pLDDT >= 70 overall.
34
+ 3. Mean pLDDT >= 70 in `switch_region` (3 A displacement region).
35
+
36
+ The authoritative flag is the `<state>__hit_primary` column in `evals.tsv`.
37
+ `minority_hit_rate` = mean of that column. Minority state per case:
38
+
39
+ | Case | Minority-state column | Note |
40
+ |------|----------------------------|------|
41
+ | KaiB | `state_A_2QKE__hit_primary` | fold-switched 2QKE chain B |
42
+ | GA98 | `GA98_2LHC__hit_primary` | alternate GA-fold basin |
43
+ | GB98 | `GA98_2LHC__hit_primary` | GA98 fold is the minority conformation for GB98 |
44
+
45
+ ## GA_GB CLI caveat
46
+
47
+ The scorer's `--case` accepts only `KaiB`, `GA_GB`, `Mpt53`. **Both GA98 and GB98
48
+ are scored as `--case GA_GB`**; they differ only in which reference RMSD column is
49
+ read. Consequently GB98's minority state is the `GA98_2LHC` column (the alternate
50
+ fold), not its own native `GB98_2LHD` column.
51
+
52
+ ## Dependencies
53
+
54
+ Pip-only: `numpy`, `biopython`, `pyyaml`. No conda, no GPU.
55
+
56
+ ```bash
57
+ pip install numpy biopython pyyaml
58
+ ```
59
+
60
+ `TMalign` is **optional**: if present on `PATH` it fills the `tmalign_*` columns;
61
+ if absent those columns are `NA`. It is **not** part of the hit criterion, so the
62
+ reproduction is unaffected.
63
+
64
+ ## Commands
65
+
66
+ Run from anywhere (bundle root is resolved relative to `reproduce_benchmark.py`):
67
+
68
+ ```bash
69
+ # Fast path: aggregate the shipped per-prediction evals.tsv and assert targets.
70
+ python reproduce_benchmark.py --mode precomputed
71
+
72
+ # Full path: re-run the scorer over the shipped PDBs, regenerate evals.tsv,
73
+ # then aggregate and assert. Slower (parses ~1440 PDBs) but fully from scratch.
74
+ python reproduce_benchmark.py --mode score
75
+ ```
76
+
77
+ Both print the case x arm table and exit non-zero if any value is outside
78
+ +/-0.02 of the published target.
79
+
80
+ Ad-hoc aggregation of an arbitrary bench root:
81
+
82
+ ```bash
83
+ python eval/aggregate_hits.py --bench-root ./bench
84
+ ```
85
+
86
+ ## Layout
87
+
88
+ ```
89
+ reproduce_benchmark.py top-level driver (precomputed | score)
90
+ README_benchmark.md this file
91
+ eval/
92
+ evaluate_prediction.py per-prediction scorer (§9.1 hit_primary)
93
+ batch_eval.py batch driver -> evals.tsv
94
+ aggregate_hits.py evals.tsv -> minority_hit_rate table
95
+ bench/
96
+ configs/cases.yaml case metadata (construct_start offsets)
97
+ data/manifests/eval_regions.tsv common_core / switch_region residue lists
98
+ data/processed/structures/ 4 reference PDBs (KaiB state_A/B, GA98, GB98)
99
+ results/baseline_p12/<arm>/<case>/refine_per_state/ 80 PDBs + evals.tsv
100
+ results/baseline/afcluster/<case>/refine_per_state/ PDBs + evals.tsv
101
+ ```
102
+
103
+ The scorer resolves its data/config root from `SF_BENCH_ROOT` (set automatically
104
+ by `reproduce_benchmark.py --mode score`), falling back to the repo layout.
bench/configs/cases.yaml ADDED
@@ -0,0 +1,510 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ cases:
2
+ - case_name: KaiB
3
+ tier: 1
4
+ classification: known-state
5
+ query_source_db: UniProt
6
+ query_accession: Q79V61
7
+ query_organism: Thermosynechococcus vestitus BP-1 (a.k.a. T. elongatus)
8
+ canonical_query_sequence: RKTYVLKLYVAGNTPNSVRALKTLNNILEKEFKGVYALKVIDVLKNPQLAEEDKILATPTLAKVLPPPVRRIIGDLSNREKVLIGLDLLYE
9
+ canonical_query_length: 91
10
+ canonical_query_frame: 2QKE chain B residue numbering, residues 5..95 (matches AF-Cluster
11
+ repo 91-aa KaiB_TE query). Protocol §2.1 initially listed 108 — the AF-Cluster
12
+ repo (data_sep2022/00_KaiB/2qkeE.pdb + 2QKEE_colabfold.a3m) uses this 91-aa trimmed
13
+ construct. [V5 resolved; repo pin trumps the 108-aa paper text.]
14
+ construct_start: 5
15
+ construct_end: 95
16
+ states:
17
+ - name: state_A_ground
18
+ pdb_id: 2QKE
19
+ chain_id: B
20
+ residue_range: 5..95 (of 1..108 crystal residues)
21
+ has_mutations: false
22
+ notes: Ground-state βαββααβ KaiBTE. 2QKE has 6 chains (A-F); chain B is the only
23
+ complete 1..108 monomer (all others have missing terminal residues). Trimmed
24
+ to 5..95 to match AF-Cluster repo working construct.
25
+ qc:
26
+ method: x-ray diffraction
27
+ resolution_A: 2.7
28
+ n_models: 1
29
+ chains_all:
30
+ - A
31
+ - B
32
+ - C
33
+ - D
34
+ - E
35
+ - F
36
+ chain_used: B
37
+ chains_dropped:
38
+ - A
39
+ - C
40
+ - D
41
+ - E
42
+ - F
43
+ missing_residues: []
44
+ mutations_vs_canonical: []
45
+ b_factor_mean: 97.64
46
+ heteroatoms_removed:
47
+ - HOH
48
+ - name: state_B_foldswitch
49
+ pdb_id: 5JYT
50
+ chain_id: A
51
+ residue_range: 5..95 (of 1..106 crystal residues)
52
+ has_mutations: true
53
+ notes: 'FS-state thioredoxin-like (βαβαββα). 5JYT is a stabilized KaiBTE variant:
54
+ point mutations Y8A, N29A, G89A, D91R, Y94A (per RCSB REMARKs & paper p.839)
55
+ plus C-terminal tags. Trimmed to 5..95 to exclude the MAPL N-tag and the DYKDDDDK
56
+ FLAG tag.'
57
+ qc:
58
+ method: solution nmr
59
+ resolution_A: null
60
+ n_models: 20
61
+ chains_all:
62
+ - A
63
+ chain_used: A
64
+ chains_dropped: []
65
+ missing_residues:
66
+ - 107
67
+ - 108
68
+ mutations_vs_canonical:
69
+ - - 8
70
+ - Y
71
+ - A
72
+ - - 29
73
+ - N
74
+ - A
75
+ - - 89
76
+ - G
77
+ - A
78
+ - - 91
79
+ - D
80
+ - R
81
+ - - 94
82
+ - Y
83
+ - A
84
+ - - 100
85
+ - Q
86
+ - Y
87
+ - - 101
88
+ - A
89
+ - K
90
+ - - 102
91
+ - E
92
+ - D
93
+ - - 105
94
+ - L
95
+ - D
96
+ - - 106
97
+ - G
98
+ - K
99
+ b_factor_mean: 0.0
100
+ heteroatoms_removed: []
101
+ - case_name: GA_GB
102
+ tier: 1
103
+ classification: known-state
104
+ query_source_db: engineered (refs. 49, 50, 51)
105
+ query_accession: see_state_notes
106
+ query_organism: engineered from Streptococcus protein G GB1/GA domain + HSA-binding
107
+ GA domain
108
+ canonical_query_sequence: TTYKLILNLKQAKEEAIKELVDAGTAEKYFKLIANAKTVEGVWTLKDEIKTFTVTE
109
+ canonical_query_length: 56
110
+ canonical_query_frame: 1..56 (representative = GA98 / 2LHC sequence)
111
+ construct_start: 1
112
+ construct_end: 56
113
+ states:
114
+ - name: GAWT
115
+ pdb_id: null
116
+ chain_id: null
117
+ residue_range: 1..56
118
+ has_mutations: false
119
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
120
+ PDB found in RCSB for this exact sequence. Sequence: MEAVDANSLAQAKEAAIKELKQYGIGDYYIKLINNAKTVEGVESLKNEILKALPTE'
121
+ qc: null
122
+ - name: GA77
123
+ pdb_id: null
124
+ chain_id: null
125
+ residue_range: 1..56
126
+ has_mutations: false
127
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
128
+ PDB found in RCSB for this exact sequence. Sequence: TTYKLILNLKQAKEEAIKELVDAGIAEKYIKLIANAKTVEGVWTLKDEILKATVTE'
129
+ qc: null
130
+ - name: GA88
131
+ pdb_id: 2JWS
132
+ chain_id: A
133
+ residue_range: 1..56
134
+ has_mutations: false
135
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
136
+ TTYKLILNLKQAKEEAIKELVDAGIAEKYIKLIANAKTVEGVWTLKDEILTFTVTE'
137
+ qc:
138
+ method: solution nmr
139
+ resolution_A: null
140
+ n_models: 20
141
+ chains_all:
142
+ - A
143
+ chain_used: A
144
+ chains_dropped: []
145
+ missing_residues: []
146
+ mutations_vs_canonical: []
147
+ b_factor_mean: 0.0
148
+ heteroatoms_removed: []
149
+ - name: GA91
150
+ pdb_id: null
151
+ chain_id: null
152
+ residue_range: 1..56
153
+ has_mutations: false
154
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
155
+ PDB found in RCSB for this exact sequence. Sequence: TTYKLILNLKQAKEEAIKELVDAGTAEKYIKLIANAKTVEGVWTLKDEILTFTVTE'
156
+ qc: null
157
+ - name: GA95
158
+ pdb_id: 2KDL
159
+ chain_id: A
160
+ residue_range: 1..56
161
+ has_mutations: false
162
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
163
+ TTYKLILNLKQAKEEAIKELVDAGTAEKYIKLIANAKTVEGVWTLKDEIKTFTVTE'
164
+ qc:
165
+ method: solution nmr
166
+ resolution_A: null
167
+ n_models: 20
168
+ chains_all:
169
+ - A
170
+ chain_used: A
171
+ chains_dropped: []
172
+ missing_residues: []
173
+ mutations_vs_canonical: []
174
+ b_factor_mean: 0.0
175
+ heteroatoms_removed: []
176
+ - name: GA98
177
+ pdb_id: 2LHC
178
+ chain_id: A
179
+ residue_range: 1..56
180
+ has_mutations: false
181
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
182
+ TTYKLILNLKQAKEEAIKELVDAGTAEKYFKLIANAKTVEGVWTLKDEIKTFTVTE'
183
+ qc:
184
+ method: solution nmr
185
+ resolution_A: null
186
+ n_models: 20
187
+ chains_all:
188
+ - A
189
+ chain_used: A
190
+ chains_dropped: []
191
+ missing_residues: []
192
+ mutations_vs_canonical: []
193
+ b_factor_mean: 0.0
194
+ heteroatoms_removed: []
195
+ - name: GB98
196
+ pdb_id: 2LHD
197
+ chain_id: A
198
+ residue_range: 1..56
199
+ has_mutations: false
200
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
201
+ TTYKLILNLKQAKEEAIKELVDAGTAEKYFKLIANAKTVEGVWTYKDEIKTFTVTE'
202
+ qc:
203
+ method: solution nmr
204
+ resolution_A: null
205
+ n_models: 20
206
+ chains_all:
207
+ - A
208
+ chain_used: A
209
+ chains_dropped: []
210
+ missing_residues: []
211
+ mutations_vs_canonical: []
212
+ b_factor_mean: 0.0
213
+ heteroatoms_removed: []
214
+ - name: GB98_T25I
215
+ pdb_id: 2LHG
216
+ chain_id: A
217
+ residue_range: 1..56
218
+ has_mutations: false
219
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
220
+ TTYKLILNLKQAKEEAIKELVDAGIAEKYFKLIANAKTVEGVWTYKDEIKTFTVTE'
221
+ qc:
222
+ method: solution nmr
223
+ resolution_A: null
224
+ n_models: 10
225
+ chains_all:
226
+ - A
227
+ chain_used: A
228
+ chains_dropped: []
229
+ missing_residues: []
230
+ mutations_vs_canonical: []
231
+ b_factor_mean: 0.0
232
+ heteroatoms_removed: []
233
+ - name: GB98_T25I_L20A
234
+ pdb_id: 2LHE
235
+ chain_id: A
236
+ residue_range: 1..56
237
+ has_mutations: false
238
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
239
+ TTYKLILNLKQAKEEAIKEAVDAGIAEKYFKLIANAKTVEGVWTYKDEIKTFTVTE'
240
+ qc:
241
+ method: solution nmr
242
+ resolution_A: null
243
+ n_models: 20
244
+ chains_all:
245
+ - A
246
+ chain_used: A
247
+ chains_dropped: []
248
+ missing_residues: []
249
+ mutations_vs_canonical: []
250
+ b_factor_mean: 0.0
251
+ heteroatoms_removed: []
252
+ - name: GB95
253
+ pdb_id: 2KDM
254
+ chain_id: A
255
+ residue_range: 1..56
256
+ has_mutations: false
257
+ notes: 'Designed variant in the GA/GB convergence series (refs. 49–51). Sequence:
258
+ TTYKLILNLKQAKEEAIKEAVDAGTAEKYFKLIANAKTVEGVWTYKDEIKTFTVTE'
259
+ qc:
260
+ method: solution nmr
261
+ resolution_A: null
262
+ n_models: 20
263
+ chains_all:
264
+ - A
265
+ chain_used: A
266
+ chains_dropped: []
267
+ missing_residues: []
268
+ mutations_vs_canonical: []
269
+ b_factor_mean: 0.0
270
+ heteroatoms_removed: []
271
+ - name: GB91
272
+ pdb_id: null
273
+ chain_id: null
274
+ residue_range: 1..56
275
+ has_mutations: false
276
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
277
+ PDB found in RCSB for this exact sequence. Sequence: TTYKLILNLKQAKEEAIKEAVDAGTAEKYFKLYANAKTVEGVWTYKDEIKTFTVTE'
278
+ qc: null
279
+ - name: GB88
280
+ pdb_id: null
281
+ chain_id: null
282
+ residue_range: 1..56
283
+ has_mutations: false
284
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
285
+ PDB found in RCSB for this exact sequence. Sequence: TTYKLILNLKQAKEEAITEAVDAGTAEKYFKLYANAKTVEGVWTYKDEIKTFTVTE'
286
+ qc: null
287
+ - name: GB77
288
+ pdb_id: null
289
+ chain_id: null
290
+ residue_range: 1..56
291
+ has_mutations: false
292
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
293
+ PDB found in RCSB for this exact sequence. Sequence: TTYKLILNGKQLKEEAITEAVDAATAEKYFKLYANAKTVEGVWTYKDETKTFTVTE'
294
+ qc: null
295
+ - name: GBWT
296
+ pdb_id: null
297
+ chain_id: null
298
+ residue_range: 1..56
299
+ has_mutations: false
300
+ notes: 'Sequence-only variant from the AF-Cluster notebook / papers. No deposited
301
+ PDB found in RCSB for this exact sequence. Sequence: MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE'
302
+ qc: null
303
+ note: 'There are 14 sequences in the AF-Cluster notebook (12 engineered mutants
304
+ + GAWT + GBWT). Of these, 7 have deposited RCSB structures: 2LHC (GA98), 2LHD
305
+ (GB98), 2LHE (GB98_T25I_L20A), 2LHG (GB98_T25I), 2JWS (GA88), 2KDL (GA95), 2KDM
306
+ (GB95). The other 7 are sequence-only variants. 2JWU (a deposited 2008 PNAS precursor)
307
+ has a different sequence from the notebook-GB91 (the notebook explicitly flags
308
+ `# error in Fig. 2 PNAS 2009`) — it is kept under legacy_2JWU.pdb for traceability
309
+ but not used as a primary reference.'
310
+ - case_name: Mpt53
311
+ tier: 2
312
+ classification: discovery
313
+ query_source_db: UniProt
314
+ query_accession: P9WG65
315
+ query_organism: Mycobacterium tuberculosis H37Rv
316
+ canonical_query_sequence: ADERLQFTATTLSGAPFDGASLQGKPAVLWFWTPWCPFCNAEAPSLSQVAAANPAVTFVGIATRADVGAMQSFVSKYNLNFTNLNDADGVIWARYNVPWQPAFVFYRADGTSTFVNNPTAAMSQDELSGRVAALTS
317
+ canonical_query_length: 136
318
+ canonical_query_frame: UniProt 38..173 (mature protein, signal peptide 1..37 cleaved).
319
+ This exactly matches the AF-Cluster repo 1LU4A_REF.a3m query (136 aa).
320
+ construct_start: 38
321
+ construct_end: 173
322
+ states:
323
+ - name: state_A_reference
324
+ pdb_id: 1LU4
325
+ chain_id: A
326
+ residue_range: 1001..1134 (crystal numbering; = UniProt 38..171). 2 C-term residues
327
+ (TS, UniProt 172–173) not in the crystal.
328
+ has_mutations: false
329
+ notes: Thioredoxin-like reduced state crystal structure of Mpt53. Residue numbering
330
+ in 1LU4.pdb starts at 1001; subtract 963 to map to UniProt.
331
+ qc:
332
+ method: x-ray diffraction
333
+ resolution_A: 1.12
334
+ n_models: 1
335
+ chains_all:
336
+ - A
337
+ chain_used: A
338
+ chains_dropped: []
339
+ missing_residues:
340
+ - 1135
341
+ - 1136
342
+ mutations_vs_canonical: []
343
+ b_factor_mean: 13.82
344
+ heteroatoms_removed:
345
+ - HOH
346
+ - name: dali_best_info_only
347
+ pdb_id: 3EMX
348
+ chain_id: A
349
+ residue_range: 224..347 (fragment of parent Aeropyrum pernix protein)
350
+ has_mutations: false
351
+ notes: DALI best hit to the predicted alternative state (per AF-Cluster Fig. 5).
352
+ Not a direct evaluation reference; supplied for information only. Discovery-case
353
+ §9.2 metrics only use 1LU4.
354
+ qc:
355
+ method: x-ray diffraction
356
+ resolution_A: 2.25
357
+ n_models: 1
358
+ chains_all:
359
+ - A
360
+ - B
361
+ chain_used: A
362
+ chains_dropped:
363
+ - B
364
+ missing_residues: []
365
+ mutations_vs_canonical: []
366
+ b_factor_mean: 25.13
367
+ heteroatoms_removed:
368
+ - HOH
369
+ # ── Phase VIII new cases ────────────────────────────────────────────────────
370
+ - case_name: RfaH
371
+ tier: 1
372
+ classification: known-state
373
+ query_source_db: UniProt
374
+ query_accession: P0AFZ3
375
+ query_organism: Escherichia coli K-12
376
+ # VERIFY: fetch canonical sequence from UniProt P0AFZ3 before AF2 runs
377
+ canonical_query_sequence: SEE_UNIPROT_P0AFZ3
378
+ canonical_query_length: 162
379
+ canonical_query_frame: UniProt 1..162 (full-length; NTD residues 1-100 + CTD residues 101-162)
380
+ construct_start: 1
381
+ construct_end: 162
382
+ biology: >
383
+ RfaH is a transcription elongation factor (NusG paralog). Its C-terminal
384
+ domain (CTD, residues ~101-162) undergoes a dramatic fold-switch between a
385
+ beta-barrel (free/NusG-like autoinhibited form) and an alpha-helical hairpin
386
+ (when engaging the RNA polymerase NTD). The NTD (residues 1-100) is stable
387
+ in both states. This is one of the best-characterised natural fold-switching
388
+ proteins and a canonical Phase VIII benchmark target.
389
+ states:
390
+ - name: state_A_NusG_like
391
+ # VERIFY: confirm PDB 5OND contains full-length autoinhibited RfaH before use
392
+ pdb_id: 5OND
393
+ chain_id: A
394
+ # VERIFY: check deposited residue range from RCSB before structure cleaning
395
+ residue_range: 1..162 (verify)
396
+ has_mutations: false
397
+ notes: >
398
+ Free/NusG-like (autoinhibited) state with CTD in beta-barrel fold.
399
+ PDB 5OND is proposed to contain the full-length autoinhibited RfaH
400
+ with NTD in ops element-bound form. Chain ID and deposited residue
401
+ range MUST be confirmed against RCSB before structure cleaning.
402
+ qc:
403
+ # VERIFY: fill in method, resolution, chains from RCSB HEADER
404
+ method: x-ray (verify)
405
+ resolution_A: null
406
+ n_models: null
407
+ chains_all: []
408
+ chain_used: A
409
+ chains_dropped: []
410
+ missing_residues: []
411
+ mutations_vs_canonical: []
412
+ b_factor_mean: null
413
+ heteroatoms_removed: []
414
+ - name: state_B_fold_switched
415
+ # VERIFY: 6C6S is proposed fold-switched form; alternatively consider
416
+ # 2LCL (isolated CTD beta-barrel, NMR) or 2LCO (isolated CTD alpha, NMR)
417
+ # for the CTD-only structures. All IDs must be checked against RCSB.
418
+ pdb_id: 6C6S
419
+ chain_id: A
420
+ # VERIFY: 6C6S may be a full-length NTD-CTD structure; confirm residue range
421
+ residue_range: 1..162 (verify)
422
+ has_mutations: false
423
+ notes: >
424
+ Fold-switched state with CTD in alpha-helical hairpin conformation.
425
+ If a full-length fold-switched structure is unavailable, consider using
426
+ the isolated CTD structures (e.g. 2LCO for alpha-helical CTD, NMR).
427
+ PDB ID, chain, method, and residue range MUST be verified against RCSB
428
+ before structure cleaning and renumbering.
429
+ qc:
430
+ # VERIFY: fill in method, resolution, chains from RCSB HEADER
431
+ method: x-ray or NMR (verify)
432
+ resolution_A: null
433
+ n_models: null
434
+ chains_all: []
435
+ chain_used: A
436
+ chains_dropped: []
437
+ missing_residues: []
438
+ mutations_vs_canonical: []
439
+ b_factor_mean: null
440
+ heteroatoms_removed: []
441
+ - case_name: MAD2
442
+ tier: 1
443
+ classification: known-state
444
+ query_source_db: UniProt
445
+ query_accession: O43684
446
+ query_organism: Homo sapiens
447
+ # VERIFY: fetch canonical sequence from UniProt O43684 before AF2 runs
448
+ canonical_query_sequence: SEE_UNIPROT_O43684
449
+ canonical_query_length: 205
450
+ canonical_query_frame: UniProt 1..205 (full-length MAD2L1)
451
+ construct_start: 1
452
+ construct_end: 205
453
+ biology: >
454
+ MAD2 (MAD2L1) is a spindle assembly checkpoint protein that exists in two
455
+ conformational states: open (O-MAD2, N1 fold) and closed (C-MAD2, N2 fold).
456
+ The switch involves massive topological rearrangement of the C-terminal
457
+ "safety belt" region. Closed MAD2 is the active form that sequesters CDC20
458
+ to inhibit APC/C. Approximately 205 aa (human MAD2L1).
459
+ states:
460
+ - name: state_A_open_O_MAD2
461
+ # VERIFY: confirm 1DUJ chain A is monomeric open-state MAD2 from RCSB
462
+ pdb_id: 1DUJ
463
+ chain_id: A
464
+ # VERIFY: crystal may be missing terminal residues; confirm exact range from RCSB
465
+ residue_range: 1..196 (verify)
466
+ has_mutations: false
467
+ notes: >
468
+ Open state (O-MAD2, N1 fold) monomer. The C-terminal safety belt is in
469
+ open topology. Deposited residue range may not cover all 205 residues;
470
+ verify from RCSB SEQRES/ATOM records before cleaning.
471
+ qc:
472
+ # VERIFY: fill in method, resolution, chains from RCSB HEADER
473
+ method: x-ray diffraction (verify)
474
+ resolution_A: null
475
+ n_models: null
476
+ chains_all: []
477
+ chain_used: A
478
+ chains_dropped: []
479
+ missing_residues: []
480
+ mutations_vs_canonical: []
481
+ b_factor_mean: null
482
+ heteroatoms_removed: []
483
+ - name: state_B_closed_C_MAD2
484
+ # VERIFY: 2V64 contains CDC20 peptide; if ligand-free closed state is
485
+ # preferred, check 1KLQ or other deposits. Confirm chain ID from RCSB.
486
+ pdb_id: 2V64
487
+ chain_id: A
488
+ # VERIFY: crystal may be missing terminal residues; confirm from RCSB
489
+ residue_range: 1..196 (verify)
490
+ has_mutations: false
491
+ notes: >
492
+ Closed state (C-MAD2, N2 fold) with CDC20 peptide bound; the safety belt
493
+ wraps around the ligand in a different topology from the open state.
494
+ If a ligand-free closed-state structure is available (e.g. 1KLQ), prefer
495
+ it. Chain ID and residue range MUST be verified against RCSB before
496
+ structure cleaning.
497
+ qc:
498
+ # VERIFY: fill in method, resolution, chains from RCSB HEADER
499
+ method: x-ray diffraction (verify)
500
+ resolution_A: null
501
+ n_models: null
502
+ chains_all: []
503
+ chain_used: A
504
+ chains_dropped: []
505
+ missing_residues: []
506
+ mutations_vs_canonical: []
507
+ b_factor_mean: null
508
+ heteroatoms_removed: []
509
+ generated_at: '2026-04-22T18:42:00Z'
510
+ updated_at: '2026-04-24T00:00:00Z'
bench/data/manifests/eval_regions.tsv ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ case tm_score_avg tm_rmsd_aligned aligned_len n_common_core n_switch_3A n_switch_2A common_core_residues switch_region_3A_residues switch_region_2A_residues method_note
2
+ KaiB 0.47887 3.86 66 27 30 38 8,10,11,12,13,18,22,25,29,30,31,32,34,35,36,37,38,39,40,45,46,47,48,49,50,51,73 6,7,8,9,19,20,23,24,34,46,51,52,53,54,57,58,59,60,61,62,63,64,65,66,67,70,71,72,74,75 6,7,8,9,14,15,16,17,19,20,21,23,24,27,34,41,42,46,51,52,53,54,57,58,59,60,61,62,63,64,65,66,67,70,71,72,74,75 TM-align v20220412 superposition; DSSP=mkdssp; common_core threshold=1.5A, terminal trim=10res>3A; switch_3A=disp>=3A or SS(H/E/C) flip; switch_2A=disp>=2A or flip.
3
+ GA_GB_GA98_vs_GB98 0.34916 2.76 34 11 20 21 31,35,36,38,39,40,43,44,45,47,49 9,10,13,16,17,20,21,22,23,24,25,27,29,31,32,35,39,51,52,53 9,10,13,16,17,20,21,22,23,24,25,27,29,31,32,35,39,48,51,52,53 TM-align v20220412 superposition; DSSP=mkdssp; common_core threshold=1.5A, terminal trim=10res>3A; switch_3A=disp>=3A or SS(H/E/C) flip; switch_2A=disp>=2A or flip.
4
+ Mpt53 NA NA 134 134 NA NA 38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171 NA NA Discovery case: only 1LU4 reference. common_core = all CA-resolved residues of 1LU4 chain A, renumbered into UniProt P9WG65 frame (crystal resnum - 963 -> 38..171).
5
+ Mpt53_vs_3EMX_info 0.630745 2.82 103 47 46 56 1019,1027,1028,1029,1030,1031,1032,1033,1034,1036,1037,1038,1039,1040,1041,1042,1043,1044,1045,1046,1047,1048,1049,1050,1051,1053,1056,1057,1058,1059,1060,1061,1094,1100,1101,1102,1103,1104,1105,1113,1126,1127,1128,1129,1130,1131,1132 1009,1010,1011,1012,1013,1014,1015,1016,1017,1018,1019,1020,1021,1022,1023,1026,1032,1033,1052,1056,1057,1058,1059,1060,1061,1062,1066,1067,1085,1086,1087,1088,1089,1091,1092,1096,1098,1108,1109,1111,1112,1113,1114,1115,1116,1117 1009,1010,1011,1012,1013,1014,1015,1016,1017,1018,1019,1020,1021,1022,1023,1024,1026,1032,1033,1035,1052,1055,1056,1057,1058,1059,1060,1061,1062,1066,1067,1085,1086,1087,1088,1089,1091,1092,1093,1095,1096,1097,1098,1099,1107,1108,1109,1110,1111,1112,1113,1114,1115,1116,1117,1123 TM-align v20220412 superposition; DSSP=mkdssp; common_core threshold=1.5A, terminal trim=10res>3A; switch_3A=disp>=3A or SS(H/E/C) flip; switch_2A=disp>=2A or flip.
6
+ RfaH NA NA 134 134 131 131 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154 from_residue_mapping_tsv
7
+ MAD2 NA NA 187 187 147 147 10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196 10,11,12,13,14,15,16,24,25,28,29,30,31,32,33,34,35,36,37,38,39,40,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196 10,11,12,13,14,15,16,24,25,28,29,30,31,32,33,34,35,36,37,38,39,40,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196 from_residue_mapping_tsv
bench/data/processed/structures/GA_GB/GA98_2LHC.pdb ADDED
@@ -0,0 +1,922 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 N THR A 1 4.897 13.326 -17.087 1.00 0.00 N
2
+ ATOM 2 CA THR A 1 3.812 13.290 -18.103 1.00 0.00 C
3
+ ATOM 3 C THR A 1 3.301 14.694 -18.412 1.00 0.00 C
4
+ ATOM 4 O THR A 1 3.480 15.619 -17.621 1.00 0.00 O
5
+ ATOM 5 CB THR A 1 2.675 12.418 -17.571 1.00 0.00 C
6
+ ATOM 6 OG1 THR A 1 3.172 11.432 -16.682 1.00 0.00 O
7
+ ATOM 7 CG2 THR A 1 1.905 11.705 -18.662 1.00 0.00 C
8
+ ATOM 8 H1 THR A 1 4.453 13.458 -16.156 1.00 0.00 H
9
+ ATOM 9 H2 THR A 1 5.524 14.122 -17.322 1.00 0.00 H
10
+ ATOM 10 H3 THR A 1 5.404 12.421 -17.133 1.00 0.00 H
11
+ ATOM 11 HA THR A 1 4.204 12.851 -19.008 1.00 0.00 H
12
+ ATOM 12 HB THR A 1 1.978 13.042 -17.029 1.00 0.00 H
13
+ ATOM 13 HG1 THR A 1 3.723 10.814 -17.166 1.00 0.00 H
14
+ ATOM 14 HG21 THR A 1 2.506 10.901 -19.061 1.00 0.00 H
15
+ ATOM 15 HG22 THR A 1 1.669 12.403 -19.451 1.00 0.00 H
16
+ ATOM 16 HG23 THR A 1 0.991 11.300 -18.252 1.00 0.00 H
17
+ ATOM 17 N THR A 2 2.664 14.845 -19.569 1.00 0.00 N
18
+ ATOM 18 CA THR A 2 2.127 16.137 -19.983 1.00 0.00 C
19
+ ATOM 19 C THR A 2 3.238 17.176 -20.097 1.00 0.00 C
20
+ ATOM 20 O THR A 2 4.408 16.878 -19.856 1.00 0.00 O
21
+ ATOM 21 CB THR A 2 1.067 16.614 -18.989 1.00 0.00 C
22
+ ATOM 22 OG1 THR A 2 0.518 15.520 -18.277 1.00 0.00 O
23
+ ATOM 23 CG2 THR A 2 -0.079 17.354 -19.645 1.00 0.00 C
24
+ ATOM 24 H THR A 2 2.552 14.070 -20.159 1.00 0.00 H
25
+ ATOM 25 HA THR A 2 1.668 16.010 -20.952 1.00 0.00 H
26
+ ATOM 26 HB THR A 2 1.529 17.283 -18.278 1.00 0.00 H
27
+ ATOM 27 HG1 THR A 2 1.005 15.393 -17.459 1.00 0.00 H
28
+ ATOM 28 HG21 THR A 2 -0.987 17.180 -19.087 1.00 0.00 H
29
+ ATOM 29 HG22 THR A 2 -0.204 17.000 -20.658 1.00 0.00 H
30
+ ATOM 30 HG23 THR A 2 0.138 18.412 -19.659 1.00 0.00 H
31
+ ATOM 31 N TYR A 3 2.863 18.397 -20.465 1.00 0.00 N
32
+ ATOM 32 CA TYR A 3 3.828 19.481 -20.611 1.00 0.00 C
33
+ ATOM 33 C TYR A 3 4.552 19.745 -19.294 1.00 0.00 C
34
+ ATOM 34 O TYR A 3 5.773 19.612 -19.207 1.00 0.00 O
35
+ ATOM 35 CB TYR A 3 3.127 20.755 -21.089 1.00 0.00 C
36
+ ATOM 36 CG TYR A 3 3.380 21.074 -22.546 1.00 0.00 C
37
+ ATOM 37 CD1 TYR A 3 2.697 20.401 -23.552 1.00 0.00 C
38
+ ATOM 38 CD2 TYR A 3 4.302 22.045 -22.915 1.00 0.00 C
39
+ ATOM 39 CE1 TYR A 3 2.926 20.688 -24.884 1.00 0.00 C
40
+ ATOM 40 CE2 TYR A 3 4.536 22.339 -24.245 1.00 0.00 C
41
+ ATOM 41 CZ TYR A 3 3.846 21.658 -25.226 1.00 0.00 C
42
+ ATOM 42 OH TYR A 3 4.077 21.947 -26.550 1.00 0.00 O
43
+ ATOM 43 H TYR A 3 1.916 18.574 -20.643 1.00 0.00 H
44
+ ATOM 44 HA TYR A 3 4.554 19.181 -21.352 1.00 0.00 H
45
+ ATOM 45 HB2 TYR A 3 2.063 20.645 -20.955 1.00 0.00 H
46
+ ATOM 46 HB3 TYR A 3 3.475 21.594 -20.501 1.00 0.00 H
47
+ ATOM 47 HD1 TYR A 3 1.977 19.644 -23.282 1.00 0.00 H
48
+ ATOM 48 HD2 TYR A 3 4.841 22.577 -22.144 1.00 0.00 H
49
+ ATOM 49 HE1 TYR A 3 2.385 20.156 -25.652 1.00 0.00 H
50
+ ATOM 50 HE2 TYR A 3 5.257 23.097 -24.511 1.00 0.00 H
51
+ ATOM 51 HH TYR A 3 3.238 22.044 -27.007 1.00 0.00 H
52
+ ATOM 52 N LYS A 4 3.790 20.118 -18.271 1.00 0.00 N
53
+ ATOM 53 CA LYS A 4 4.360 20.398 -16.958 1.00 0.00 C
54
+ ATOM 54 C LYS A 4 4.370 19.144 -16.089 1.00 0.00 C
55
+ ATOM 55 O LYS A 4 3.791 18.121 -16.456 1.00 0.00 O
56
+ ATOM 56 CB LYS A 4 3.568 21.507 -16.261 1.00 0.00 C
57
+ ATOM 57 CG LYS A 4 2.111 21.148 -16.010 1.00 0.00 C
58
+ ATOM 58 CD LYS A 4 1.186 21.851 -16.991 1.00 0.00 C
59
+ ATOM 59 CE LYS A 4 -0.234 21.320 -16.894 1.00 0.00 C
60
+ ATOM 60 NZ LYS A 4 -1.103 21.855 -17.979 1.00 0.00 N
61
+ ATOM 61 H LYS A 4 2.823 20.206 -18.401 1.00 0.00 H
62
+ ATOM 62 HA LYS A 4 5.377 20.730 -17.101 1.00 0.00 H
63
+ ATOM 63 HB2 LYS A 4 4.032 21.722 -15.311 1.00 0.00 H
64
+ ATOM 64 HB3 LYS A 4 3.598 22.395 -16.875 1.00 0.00 H
65
+ ATOM 65 HG2 LYS A 4 1.990 20.081 -16.118 1.00 0.00 H
66
+ ATOM 66 HG3 LYS A 4 1.847 21.443 -15.005 1.00 0.00 H
67
+ ATOM 67 HD2 LYS A 4 1.180 22.908 -16.771 1.00 0.00 H
68
+ ATOM 68 HD3 LYS A 4 1.553 21.691 -17.995 1.00 0.00 H
69
+ ATOM 69 HE2 LYS A 4 -0.209 20.242 -16.967 1.00 0.00 H
70
+ ATOM 70 HE3 LYS A 4 -0.649 21.605 -15.938 1.00 0.00 H
71
+ ATOM 71 HZ1 LYS A 4 -1.214 22.884 -17.872 1.00 0.00 H
72
+ ATOM 72 HZ2 LYS A 4 -2.043 21.410 -17.937 1.00 0.00 H
73
+ ATOM 73 HZ3 LYS A 4 -0.679 21.659 -18.907 1.00 0.00 H
74
+ ATOM 74 N LEU A 5 5.028 19.231 -14.939 1.00 0.00 N
75
+ ATOM 75 CA LEU A 5 5.111 18.102 -14.020 1.00 0.00 C
76
+ ATOM 76 C LEU A 5 4.096 18.253 -12.887 1.00 0.00 C
77
+ ATOM 77 O LEU A 5 4.152 19.204 -12.108 1.00 0.00 O
78
+ ATOM 78 CB LEU A 5 6.546 17.968 -13.480 1.00 0.00 C
79
+ ATOM 79 CG LEU A 5 6.791 18.500 -12.065 1.00 0.00 C
80
+ ATOM 80 CD1 LEU A 5 6.228 17.534 -11.033 1.00 0.00 C
81
+ ATOM 81 CD2 LEU A 5 8.278 18.725 -11.832 1.00 0.00 C
82
+ ATOM 82 H LEU A 5 5.469 20.073 -14.701 1.00 0.00 H
83
+ ATOM 83 HA LEU A 5 4.868 17.210 -14.576 1.00 0.00 H
84
+ ATOM 84 HB2 LEU A 5 6.811 16.920 -13.493 1.00 0.00 H
85
+ ATOM 85 HB3 LEU A 5 7.207 18.492 -14.153 1.00 0.00 H
86
+ ATOM 86 HG LEU A 5 6.286 19.448 -11.949 1.00 0.00 H
87
+ ATOM 87 HD11 LEU A 5 7.039 17.012 -10.548 1.00 0.00 H
88
+ ATOM 88 HD12 LEU A 5 5.583 16.821 -11.527 1.00 0.00 H
89
+ ATOM 89 HD13 LEU A 5 5.660 18.085 -10.298 1.00 0.00 H
90
+ ATOM 90 HD21 LEU A 5 8.650 19.444 -12.547 1.00 0.00 H
91
+ ATOM 91 HD22 LEU A 5 8.806 17.791 -11.951 1.00 0.00 H
92
+ ATOM 92 HD23 LEU A 5 8.433 19.102 -10.832 1.00 0.00 H
93
+ ATOM 93 N ILE A 6 3.164 17.310 -12.809 1.00 0.00 N
94
+ ATOM 94 CA ILE A 6 2.135 17.333 -11.785 1.00 0.00 C
95
+ ATOM 95 C ILE A 6 2.579 16.579 -10.535 1.00 0.00 C
96
+ ATOM 96 O ILE A 6 3.174 15.505 -10.625 1.00 0.00 O
97
+ ATOM 97 CB ILE A 6 0.821 16.720 -12.309 1.00 0.00 C
98
+ ATOM 98 CG1 ILE A 6 -0.302 16.950 -11.306 1.00 0.00 C
99
+ ATOM 99 CG2 ILE A 6 0.996 15.233 -12.592 1.00 0.00 C
100
+ ATOM 100 CD1 ILE A 6 -0.553 18.413 -11.019 1.00 0.00 C
101
+ ATOM 101 H ILE A 6 3.163 16.582 -13.462 1.00 0.00 H
102
+ ATOM 102 HA ILE A 6 1.946 18.364 -11.524 1.00 0.00 H
103
+ ATOM 103 HB ILE A 6 0.570 17.209 -13.238 1.00 0.00 H
104
+ ATOM 104 HG12 ILE A 6 -1.215 16.526 -11.692 1.00 0.00 H
105
+ ATOM 105 HG13 ILE A 6 -0.049 16.467 -10.375 1.00 0.00 H
106
+ ATOM 106 HG21 ILE A 6 2.048 15.005 -12.684 1.00 0.00 H
107
+ ATOM 107 HG22 ILE A 6 0.492 14.980 -13.515 1.00 0.00 H
108
+ ATOM 108 HG23 ILE A 6 0.572 14.660 -11.782 1.00 0.00 H
109
+ ATOM 109 HD11 ILE A 6 -1.585 18.651 -11.227 1.00 0.00 H
110
+ ATOM 110 HD12 ILE A 6 0.089 19.014 -11.646 1.00 0.00 H
111
+ ATOM 111 HD13 ILE A 6 -0.337 18.618 -9.981 1.00 0.00 H
112
+ ATOM 112 N LEU A 7 2.285 17.148 -9.370 1.00 0.00 N
113
+ ATOM 113 CA LEU A 7 2.652 16.529 -8.102 1.00 0.00 C
114
+ ATOM 114 C LEU A 7 1.420 16.306 -7.230 1.00 0.00 C
115
+ ATOM 115 O LEU A 7 0.705 17.251 -6.896 1.00 0.00 O
116
+ ATOM 116 CB LEU A 7 3.668 17.401 -7.362 1.00 0.00 C
117
+ ATOM 117 CG LEU A 7 3.229 18.845 -7.129 1.00 0.00 C
118
+ ATOM 118 CD1 LEU A 7 3.616 19.297 -5.734 1.00 0.00 C
119
+ ATOM 119 CD2 LEU A 7 3.838 19.766 -8.177 1.00 0.00 C
120
+ ATOM 120 H LEU A 7 1.808 18.003 -9.363 1.00 0.00 H
121
+ ATOM 121 HA LEU A 7 3.103 15.571 -8.318 1.00 0.00 H
122
+ ATOM 122 HB2 LEU A 7 3.869 16.945 -6.403 1.00 0.00 H
123
+ ATOM 123 HB3 LEU A 7 4.583 17.414 -7.933 1.00 0.00 H
124
+ ATOM 124 HG LEU A 7 2.154 18.907 -7.211 1.00 0.00 H
125
+ ATOM 125 HD11 LEU A 7 3.628 18.454 -5.062 1.00 0.00 H
126
+ ATOM 126 HD12 LEU A 7 2.901 20.028 -5.377 1.00 0.00 H
127
+ ATOM 127 HD13 LEU A 7 4.599 19.747 -5.760 1.00 0.00 H
128
+ ATOM 128 HD21 LEU A 7 3.473 19.480 -9.157 1.00 0.00 H
129
+ ATOM 129 HD22 LEU A 7 4.913 19.672 -8.156 1.00 0.00 H
130
+ ATOM 130 HD23 LEU A 7 3.555 20.780 -7.973 1.00 0.00 H
131
+ ATOM 131 N ASN A 8 1.177 15.051 -6.864 1.00 0.00 N
132
+ ATOM 132 CA ASN A 8 0.030 14.708 -6.032 1.00 0.00 C
133
+ ATOM 133 C ASN A 8 0.162 13.302 -5.467 1.00 0.00 C
134
+ ATOM 134 O ASN A 8 0.782 12.425 -6.068 1.00 0.00 O
135
+ ATOM 135 CB ASN A 8 -1.267 14.822 -6.833 1.00 0.00 C
136
+ ATOM 136 CG ASN A 8 -1.835 16.228 -6.813 1.00 0.00 C
137
+ ATOM 137 OD1 ASN A 8 -2.294 16.709 -5.777 1.00 0.00 O
138
+ ATOM 138 ND2 ASN A 8 -1.810 16.893 -7.962 1.00 0.00 N
139
+ ATOM 139 H ASN A 8 1.783 14.341 -7.162 1.00 0.00 H
140
+ ATOM 140 HA ASN A 8 -0.008 15.404 -5.208 1.00 0.00 H
141
+ ATOM 141 HB2 ASN A 8 -1.073 14.546 -7.859 1.00 0.00 H
142
+ ATOM 142 HB3 ASN A 8 -2.002 14.149 -6.412 1.00 0.00 H
143
+ ATOM 143 HD21 ASN A 8 -1.431 16.447 -8.747 1.00 0.00 H
144
+ ATOM 144 HD22 ASN A 8 -2.172 17.803 -7.977 1.00 0.00 H
145
+ ATOM 145 N LEU A 9 -0.436 13.107 -4.303 1.00 0.00 N
146
+ ATOM 146 CA LEU A 9 -0.411 11.820 -3.623 1.00 0.00 C
147
+ ATOM 147 C LEU A 9 -1.033 10.729 -4.490 1.00 0.00 C
148
+ ATOM 148 O LEU A 9 -0.651 9.564 -4.401 1.00 0.00 O
149
+ ATOM 149 CB LEU A 9 -1.148 11.922 -2.289 1.00 0.00 C
150
+ ATOM 150 CG LEU A 9 -2.608 12.364 -2.387 1.00 0.00 C
151
+ ATOM 151 CD1 LEU A 9 -3.416 11.743 -1.266 1.00 0.00 C
152
+ ATOM 152 CD2 LEU A 9 -2.715 13.882 -2.341 1.00 0.00 C
153
+ ATOM 153 H LEU A 9 -0.912 13.853 -3.890 1.00 0.00 H
154
+ ATOM 154 HA LEU A 9 0.619 11.566 -3.433 1.00 0.00 H
155
+ ATOM 155 HB2 LEU A 9 -1.119 10.952 -1.813 1.00 0.00 H
156
+ ATOM 156 HB3 LEU A 9 -0.624 12.627 -1.664 1.00 0.00 H
157
+ ATOM 157 HG LEU A 9 -3.020 12.025 -3.326 1.00 0.00 H
158
+ ATOM 158 HD11 LEU A 9 -3.529 12.459 -0.467 1.00 0.00 H
159
+ ATOM 159 HD12 LEU A 9 -2.902 10.869 -0.898 1.00 0.00 H
160
+ ATOM 160 HD13 LEU A 9 -4.389 11.461 -1.639 1.00 0.00 H
161
+ ATOM 161 HD21 LEU A 9 -3.600 14.165 -1.790 1.00 0.00 H
162
+ ATOM 162 HD22 LEU A 9 -2.780 14.268 -3.348 1.00 0.00 H
163
+ ATOM 163 HD23 LEU A 9 -1.842 14.290 -1.854 1.00 0.00 H
164
+ ATOM 164 N LYS A 10 -2.003 11.119 -5.320 1.00 0.00 N
165
+ ATOM 165 CA LYS A 10 -2.702 10.190 -6.210 1.00 0.00 C
166
+ ATOM 166 C LYS A 10 -1.774 9.098 -6.744 1.00 0.00 C
167
+ ATOM 167 O LYS A 10 -2.082 7.913 -6.644 1.00 0.00 O
168
+ ATOM 168 CB LYS A 10 -3.325 10.954 -7.380 1.00 0.00 C
169
+ ATOM 169 CG LYS A 10 -4.742 11.431 -7.110 1.00 0.00 C
170
+ ATOM 170 CD LYS A 10 -4.757 12.843 -6.547 1.00 0.00 C
171
+ ATOM 171 CE LYS A 10 -5.110 13.866 -7.614 1.00 0.00 C
172
+ ATOM 172 NZ LYS A 10 -6.552 14.234 -7.577 1.00 0.00 N
173
+ ATOM 173 H LYS A 10 -2.263 12.059 -5.329 1.00 0.00 H
174
+ ATOM 174 HA LYS A 10 -3.492 9.725 -5.642 1.00 0.00 H
175
+ ATOM 175 HB2 LYS A 10 -2.712 11.817 -7.597 1.00 0.00 H
176
+ ATOM 176 HB3 LYS A 10 -3.343 10.310 -8.247 1.00 0.00 H
177
+ ATOM 177 HG2 LYS A 10 -5.297 11.418 -8.036 1.00 0.00 H
178
+ ATOM 178 HG3 LYS A 10 -5.207 10.763 -6.400 1.00 0.00 H
179
+ ATOM 179 HD2 LYS A 10 -5.491 12.896 -5.756 1.00 0.00 H
180
+ ATOM 180 HD3 LYS A 10 -3.779 13.072 -6.149 1.00 0.00 H
181
+ ATOM 181 HE2 LYS A 10 -4.517 14.754 -7.453 1.00 0.00 H
182
+ ATOM 182 HE3 LYS A 10 -4.877 13.450 -8.584 1.00 0.00 H
183
+ ATOM 183 HZ1 LYS A 10 -6.682 15.206 -7.925 1.00 0.00 H
184
+ ATOM 184 HZ2 LYS A 10 -6.911 14.175 -6.602 1.00 0.00 H
185
+ ATOM 185 HZ3 LYS A 10 -7.102 13.587 -8.176 1.00 0.00 H
186
+ ATOM 186 N GLN A 11 -0.636 9.499 -7.305 1.00 0.00 N
187
+ ATOM 187 CA GLN A 11 0.327 8.538 -7.848 1.00 0.00 C
188
+ ATOM 188 C GLN A 11 0.539 7.376 -6.879 1.00 0.00 C
189
+ ATOM 189 O GLN A 11 0.670 6.221 -7.290 1.00 0.00 O
190
+ ATOM 190 CB GLN A 11 1.661 9.225 -8.144 1.00 0.00 C
191
+ ATOM 191 CG GLN A 11 2.111 10.185 -7.054 1.00 0.00 C
192
+ ATOM 192 CD GLN A 11 3.532 9.921 -6.594 1.00 0.00 C
193
+ ATOM 193 OE1 GLN A 11 3.792 9.769 -5.401 1.00 0.00 O
194
+ ATOM 194 NE2 GLN A 11 4.460 9.863 -7.542 1.00 0.00 N
195
+ ATOM 195 H GLN A 11 -0.436 10.457 -7.357 1.00 0.00 H
196
+ ATOM 196 HA GLN A 11 -0.080 8.150 -8.769 1.00 0.00 H
197
+ ATOM 197 HB2 GLN A 11 2.423 8.470 -8.266 1.00 0.00 H
198
+ ATOM 198 HB3 GLN A 11 1.569 9.781 -9.066 1.00 0.00 H
199
+ ATOM 199 HG2 GLN A 11 2.055 11.194 -7.435 1.00 0.00 H
200
+ ATOM 200 HG3 GLN A 11 1.448 10.082 -6.206 1.00 0.00 H
201
+ ATOM 201 HE21 GLN A 11 4.179 9.993 -8.472 1.00 0.00 H
202
+ ATOM 202 HE22 GLN A 11 5.387 9.694 -7.273 1.00 0.00 H
203
+ ATOM 203 N ALA A 12 0.556 7.692 -5.589 1.00 0.00 N
204
+ ATOM 204 CA ALA A 12 0.736 6.684 -4.555 1.00 0.00 C
205
+ ATOM 205 C ALA A 12 -0.579 5.965 -4.267 1.00 0.00 C
206
+ ATOM 206 O ALA A 12 -0.593 4.778 -3.944 1.00 0.00 O
207
+ ATOM 207 CB ALA A 12 1.281 7.321 -3.287 1.00 0.00 C
208
+ ATOM 208 H ALA A 12 0.435 8.628 -5.326 1.00 0.00 H
209
+ ATOM 209 HA ALA A 12 1.459 5.965 -4.910 1.00 0.00 H
210
+ ATOM 210 HB1 ALA A 12 1.846 8.204 -3.541 1.00 0.00 H
211
+ ATOM 211 HB2 ALA A 12 1.923 6.617 -2.777 1.00 0.00 H
212
+ ATOM 212 HB3 ALA A 12 0.459 7.592 -2.639 1.00 0.00 H
213
+ ATOM 213 N LYS A 13 -1.687 6.687 -4.401 1.00 0.00 N
214
+ ATOM 214 CA LYS A 13 -3.000 6.110 -4.167 1.00 0.00 C
215
+ ATOM 215 C LYS A 13 -3.220 4.940 -5.124 1.00 0.00 C
216
+ ATOM 216 O LYS A 13 -3.810 3.922 -4.760 1.00 0.00 O
217
+ ATOM 217 CB LYS A 13 -4.090 7.186 -4.317 1.00 0.00 C
218
+ ATOM 218 CG LYS A 13 -5.289 6.766 -5.157 1.00 0.00 C
219
+ ATOM 219 CD LYS A 13 -4.974 6.831 -6.643 1.00 0.00 C
220
+ ATOM 220 CE LYS A 13 -5.754 7.939 -7.336 1.00 0.00 C
221
+ ATOM 221 NZ LYS A 13 -6.756 7.397 -8.295 1.00 0.00 N
222
+ ATOM 222 H LYS A 13 -1.620 7.624 -4.674 1.00 0.00 H
223
+ ATOM 223 HA LYS A 13 -3.016 5.735 -3.154 1.00 0.00 H
224
+ ATOM 224 HB2 LYS A 13 -4.449 7.451 -3.332 1.00 0.00 H
225
+ ATOM 225 HB3 LYS A 13 -3.649 8.064 -4.772 1.00 0.00 H
226
+ ATOM 226 HG2 LYS A 13 -5.558 5.752 -4.900 1.00 0.00 H
227
+ ATOM 227 HG3 LYS A 13 -6.116 7.425 -4.942 1.00 0.00 H
228
+ ATOM 228 HD2 LYS A 13 -3.919 7.020 -6.765 1.00 0.00 H
229
+ ATOM 229 HD3 LYS A 13 -5.228 5.885 -7.096 1.00 0.00 H
230
+ ATOM 230 HE2 LYS A 13 -6.268 8.525 -6.587 1.00 0.00 H
231
+ ATOM 231 HE3 LYS A 13 -5.060 8.570 -7.870 1.00 0.00 H
232
+ ATOM 232 HZ1 LYS A 13 -7.690 7.340 -7.843 1.00 0.00 H
233
+ ATOM 233 HZ2 LYS A 13 -6.474 6.444 -8.604 1.00 0.00 H
234
+ ATOM 234 HZ3 LYS A 13 -6.822 8.013 -9.129 1.00 0.00 H
235
+ ATOM 235 N GLU A 14 -2.716 5.092 -6.347 1.00 0.00 N
236
+ ATOM 236 CA GLU A 14 -2.830 4.052 -7.358 1.00 0.00 C
237
+ ATOM 237 C GLU A 14 -1.813 2.952 -7.078 1.00 0.00 C
238
+ ATOM 238 O GLU A 14 -2.060 1.776 -7.345 1.00 0.00 O
239
+ ATOM 239 CB GLU A 14 -2.614 4.648 -8.758 1.00 0.00 C
240
+ ATOM 240 CG GLU A 14 -2.364 3.620 -9.858 1.00 0.00 C
241
+ ATOM 241 CD GLU A 14 -1.814 4.249 -11.124 1.00 0.00 C
242
+ ATOM 242 OE1 GLU A 14 -2.464 5.171 -11.660 1.00 0.00 O
243
+ ATOM 243 OE2 GLU A 14 -0.733 3.820 -11.578 1.00 0.00 O
244
+ ATOM 244 H GLU A 14 -2.239 5.920 -6.566 1.00 0.00 H
245
+ ATOM 245 HA GLU A 14 -3.826 3.637 -7.294 1.00 0.00 H
246
+ ATOM 246 HB2 GLU A 14 -3.489 5.219 -9.028 1.00 0.00 H
247
+ ATOM 247 HB3 GLU A 14 -1.764 5.313 -8.721 1.00 0.00 H
248
+ ATOM 248 HG2 GLU A 14 -1.652 2.891 -9.502 1.00 0.00 H
249
+ ATOM 249 HG3 GLU A 14 -3.295 3.127 -10.096 1.00 0.00 H
250
+ ATOM 250 N GLU A 15 -0.669 3.348 -6.521 1.00 0.00 N
251
+ ATOM 251 CA GLU A 15 0.390 2.404 -6.181 1.00 0.00 C
252
+ ATOM 252 C GLU A 15 -0.169 1.256 -5.344 1.00 0.00 C
253
+ ATOM 253 O GLU A 15 0.070 0.082 -5.635 1.00 0.00 O
254
+ ATOM 254 CB GLU A 15 1.495 3.123 -5.405 1.00 0.00 C
255
+ ATOM 255 CG GLU A 15 2.687 3.509 -6.259 1.00 0.00 C
256
+ ATOM 256 CD GLU A 15 3.329 2.318 -6.941 1.00 0.00 C
257
+ ATOM 257 OE1 GLU A 15 3.278 1.208 -6.368 1.00 0.00 O
258
+ ATOM 258 OE2 GLU A 15 3.882 2.491 -8.047 1.00 0.00 O
259
+ ATOM 259 H GLU A 15 -0.540 4.299 -6.324 1.00 0.00 H
260
+ ATOM 260 HA GLU A 15 0.801 2.010 -7.099 1.00 0.00 H
261
+ ATOM 261 HB2 GLU A 15 1.086 4.024 -4.973 1.00 0.00 H
262
+ ATOM 262 HB3 GLU A 15 1.842 2.480 -4.610 1.00 0.00 H
263
+ ATOM 263 HG2 GLU A 15 2.359 4.206 -7.019 1.00 0.00 H
264
+ ATOM 264 HG3 GLU A 15 3.420 3.984 -5.626 1.00 0.00 H
265
+ ATOM 265 N ALA A 16 -0.920 1.611 -4.307 1.00 0.00 N
266
+ ATOM 266 CA ALA A 16 -1.524 0.623 -3.425 1.00 0.00 C
267
+ ATOM 267 C ALA A 16 -2.692 -0.076 -4.107 1.00 0.00 C
268
+ ATOM 268 O ALA A 16 -2.826 -1.295 -4.030 1.00 0.00 O
269
+ ATOM 269 CB ALA A 16 -1.982 1.282 -2.134 1.00 0.00 C
270
+ ATOM 270 H ALA A 16 -1.076 2.563 -4.135 1.00 0.00 H
271
+ ATOM 271 HA ALA A 16 -0.770 -0.111 -3.180 1.00 0.00 H
272
+ ATOM 272 HB1 ALA A 16 -1.166 1.847 -1.709 1.00 0.00 H
273
+ ATOM 273 HB2 ALA A 16 -2.297 0.522 -1.433 1.00 0.00 H
274
+ ATOM 274 HB3 ALA A 16 -2.808 1.945 -2.342 1.00 0.00 H
275
+ ATOM 275 N ILE A 17 -3.535 0.703 -4.781 1.00 0.00 N
276
+ ATOM 276 CA ILE A 17 -4.690 0.149 -5.482 1.00 0.00 C
277
+ ATOM 277 C ILE A 17 -4.253 -0.951 -6.449 1.00 0.00 C
278
+ ATOM 278 O ILE A 17 -4.876 -2.009 -6.522 1.00 0.00 O
279
+ ATOM 279 CB ILE A 17 -5.465 1.257 -6.242 1.00 0.00 C
280
+ ATOM 280 CG1 ILE A 17 -6.520 1.883 -5.328 1.00 0.00 C
281
+ ATOM 281 CG2 ILE A 17 -6.118 0.722 -7.516 1.00 0.00 C
282
+ ATOM 282 CD1 ILE A 17 -7.627 0.927 -4.937 1.00 0.00 C
283
+ ATOM 283 H ILE A 17 -3.375 1.670 -4.811 1.00 0.00 H
284
+ ATOM 284 HA ILE A 17 -5.349 -0.282 -4.741 1.00 0.00 H
285
+ ATOM 285 HB ILE A 17 -4.759 2.020 -6.527 1.00 0.00 H
286
+ ATOM 286 HG12 ILE A 17 -6.044 2.226 -4.424 1.00 0.00 H
287
+ ATOM 287 HG13 ILE A 17 -6.971 2.724 -5.834 1.00 0.00 H
288
+ ATOM 288 HG21 ILE A 17 -5.352 0.431 -8.219 1.00 0.00 H
289
+ ATOM 289 HG22 ILE A 17 -6.733 1.493 -7.956 1.00 0.00 H
290
+ ATOM 290 HG23 ILE A 17 -6.732 -0.134 -7.278 1.00 0.00 H
291
+ ATOM 291 HD11 ILE A 17 -7.225 0.155 -4.298 1.00 0.00 H
292
+ ATOM 292 HD12 ILE A 17 -8.046 0.478 -5.825 1.00 0.00 H
293
+ ATOM 293 HD13 ILE A 17 -8.397 1.467 -4.408 1.00 0.00 H
294
+ ATOM 294 N LYS A 18 -3.173 -0.695 -7.181 1.00 0.00 N
295
+ ATOM 295 CA LYS A 18 -2.652 -1.668 -8.134 1.00 0.00 C
296
+ ATOM 296 C LYS A 18 -2.183 -2.930 -7.413 1.00 0.00 C
297
+ ATOM 297 O LYS A 18 -2.519 -4.046 -7.810 1.00 0.00 O
298
+ ATOM 298 CB LYS A 18 -1.497 -1.064 -8.933 1.00 0.00 C
299
+ ATOM 299 CG LYS A 18 -1.941 -0.361 -10.206 1.00 0.00 C
300
+ ATOM 300 CD LYS A 18 -0.829 -0.330 -11.242 1.00 0.00 C
301
+ ATOM 301 CE LYS A 18 0.380 0.438 -10.737 1.00 0.00 C
302
+ ATOM 302 NZ LYS A 18 1.630 0.031 -11.438 1.00 0.00 N
303
+ ATOM 303 H LYS A 18 -2.714 0.165 -7.076 1.00 0.00 H
304
+ ATOM 304 HA LYS A 18 -3.450 -1.931 -8.811 1.00 0.00 H
305
+ ATOM 305 HB2 LYS A 18 -0.981 -0.346 -8.313 1.00 0.00 H
306
+ ATOM 306 HB3 LYS A 18 -0.810 -1.852 -9.204 1.00 0.00 H
307
+ ATOM 307 HG2 LYS A 18 -2.789 -0.888 -10.619 1.00 0.00 H
308
+ ATOM 308 HG3 LYS A 18 -2.226 0.652 -9.965 1.00 0.00 H
309
+ ATOM 309 HD2 LYS A 18 -0.532 -1.343 -11.468 1.00 0.00 H
310
+ ATOM 310 HD3 LYS A 18 -1.200 0.146 -12.138 1.00 0.00 H
311
+ ATOM 311 HE2 LYS A 18 0.215 1.493 -10.900 1.00 0.00 H
312
+ ATOM 312 HE3 LYS A 18 0.493 0.251 -9.679 1.00 0.00 H
313
+ ATOM 313 HZ1 LYS A 18 2.118 -0.710 -10.895 1.00 0.00 H
314
+ ATOM 314 HZ2 LYS A 18 2.266 0.849 -11.538 1.00 0.00 H
315
+ ATOM 315 HZ3 LYS A 18 1.406 -0.338 -12.384 1.00 0.00 H
316
+ ATOM 316 N GLU A 19 -1.404 -2.742 -6.351 1.00 0.00 N
317
+ ATOM 317 CA GLU A 19 -0.887 -3.858 -5.569 1.00 0.00 C
318
+ ATOM 318 C GLU A 19 -2.012 -4.585 -4.839 1.00 0.00 C
319
+ ATOM 319 O GLU A 19 -1.981 -5.806 -4.685 1.00 0.00 O
320
+ ATOM 320 CB GLU A 19 0.137 -3.347 -4.557 1.00 0.00 C
321
+ ATOM 321 CG GLU A 19 1.195 -2.443 -5.169 1.00 0.00 C
322
+ ATOM 322 CD GLU A 19 2.463 -3.189 -5.539 1.00 0.00 C
323
+ ATOM 323 OE1 GLU A 19 2.549 -4.400 -5.243 1.00 0.00 O
324
+ ATOM 324 OE2 GLU A 19 3.370 -2.563 -6.126 1.00 0.00 O
325
+ ATOM 325 H GLU A 19 -1.172 -1.830 -6.084 1.00 0.00 H
326
+ ATOM 326 HA GLU A 19 -0.403 -4.546 -6.245 1.00 0.00 H
327
+ ATOM 327 HB2 GLU A 19 -0.381 -2.789 -3.789 1.00 0.00 H
328
+ ATOM 328 HB3 GLU A 19 0.633 -4.192 -4.102 1.00 0.00 H
329
+ ATOM 329 HG2 GLU A 19 0.788 -1.990 -6.062 1.00 0.00 H
330
+ ATOM 330 HG3 GLU A 19 1.444 -1.669 -4.458 1.00 0.00 H
331
+ ATOM 331 N LEU A 20 -2.996 -3.820 -4.382 1.00 0.00 N
332
+ ATOM 332 CA LEU A 20 -4.129 -4.377 -3.653 1.00 0.00 C
333
+ ATOM 333 C LEU A 20 -4.984 -5.273 -4.546 1.00 0.00 C
334
+ ATOM 334 O LEU A 20 -5.382 -6.365 -4.145 1.00 0.00 O
335
+ ATOM 335 CB LEU A 20 -4.987 -3.243 -3.079 1.00 0.00 C
336
+ ATOM 336 CG LEU A 20 -4.803 -2.980 -1.584 1.00 0.00 C
337
+ ATOM 337 CD1 LEU A 20 -3.481 -2.295 -1.313 1.00 0.00 C
338
+ ATOM 338 CD2 LEU A 20 -5.958 -2.153 -1.042 1.00 0.00 C
339
+ ATOM 339 H LEU A 20 -2.955 -2.853 -4.530 1.00 0.00 H
340
+ ATOM 340 HA LEU A 20 -3.739 -4.970 -2.838 1.00 0.00 H
341
+ ATOM 341 HB2 LEU A 20 -4.750 -2.335 -3.615 1.00 0.00 H
342
+ ATOM 342 HB3 LEU A 20 -6.025 -3.482 -3.253 1.00 0.00 H
343
+ ATOM 343 HG LEU A 20 -4.791 -3.918 -1.062 1.00 0.00 H
344
+ ATOM 344 HD11 LEU A 20 -3.628 -1.226 -1.291 1.00 0.00 H
345
+ ATOM 345 HD12 LEU A 20 -2.776 -2.550 -2.091 1.00 0.00 H
346
+ ATOM 346 HD13 LEU A 20 -3.102 -2.626 -0.358 1.00 0.00 H
347
+ ATOM 347 HD21 LEU A 20 -6.026 -2.286 0.028 1.00 0.00 H
348
+ ATOM 348 HD22 LEU A 20 -6.880 -2.475 -1.504 1.00 0.00 H
349
+ ATOM 349 HD23 LEU A 20 -5.790 -1.110 -1.265 1.00 0.00 H
350
+ ATOM 350 N VAL A 21 -5.269 -4.805 -5.753 1.00 0.00 N
351
+ ATOM 351 CA VAL A 21 -6.084 -5.566 -6.693 1.00 0.00 C
352
+ ATOM 352 C VAL A 21 -5.354 -6.816 -7.178 1.00 0.00 C
353
+ ATOM 353 O VAL A 21 -5.978 -7.828 -7.497 1.00 0.00 O
354
+ ATOM 354 CB VAL A 21 -6.482 -4.712 -7.912 1.00 0.00 C
355
+ ATOM 355 CG1 VAL A 21 -7.483 -5.456 -8.780 1.00 0.00 C
356
+ ATOM 356 CG2 VAL A 21 -7.046 -3.369 -7.470 1.00 0.00 C
357
+ ATOM 357 H VAL A 21 -4.929 -3.924 -6.018 1.00 0.00 H
358
+ ATOM 358 HA VAL A 21 -6.987 -5.866 -6.183 1.00 0.00 H
359
+ ATOM 359 HB VAL A 21 -5.596 -4.528 -8.502 1.00 0.00 H
360
+ ATOM 360 HG11 VAL A 21 -7.486 -5.030 -9.773 1.00 0.00 H
361
+ ATOM 361 HG12 VAL A 21 -8.469 -5.366 -8.348 1.00 0.00 H
362
+ ATOM 362 HG13 VAL A 21 -7.208 -6.499 -8.835 1.00 0.00 H
363
+ ATOM 363 HG21 VAL A 21 -8.120 -3.370 -7.594 1.00 0.00 H
364
+ ATOM 364 HG22 VAL A 21 -6.616 -2.581 -8.070 1.00 0.00 H
365
+ ATOM 365 HG23 VAL A 21 -6.806 -3.201 -6.430 1.00 0.00 H
366
+ ATOM 366 N ASP A 22 -4.031 -6.730 -7.246 1.00 0.00 N
367
+ ATOM 367 CA ASP A 22 -3.207 -7.843 -7.710 1.00 0.00 C
368
+ ATOM 368 C ASP A 22 -3.115 -8.967 -6.677 1.00 0.00 C
369
+ ATOM 369 O ASP A 22 -2.850 -10.115 -7.031 1.00 0.00 O
370
+ ATOM 370 CB ASP A 22 -1.803 -7.346 -8.057 1.00 0.00 C
371
+ ATOM 371 CG ASP A 22 -1.176 -8.132 -9.191 1.00 0.00 C
372
+ ATOM 372 OD1 ASP A 22 -1.699 -8.060 -10.324 1.00 0.00 O
373
+ ATOM 373 OD2 ASP A 22 -0.161 -8.819 -8.949 1.00 0.00 O
374
+ ATOM 374 H ASP A 22 -3.595 -5.891 -6.990 1.00 0.00 H
375
+ ATOM 375 HA ASP A 22 -3.665 -8.236 -8.605 1.00 0.00 H
376
+ ATOM 376 HB2 ASP A 22 -1.857 -6.308 -8.349 1.00 0.00 H
377
+ ATOM 377 HB3 ASP A 22 -1.170 -7.438 -7.186 1.00 0.00 H
378
+ ATOM 378 N ALA A 23 -3.314 -8.639 -5.403 1.00 0.00 N
379
+ ATOM 379 CA ALA A 23 -3.224 -9.649 -4.345 1.00 0.00 C
380
+ ATOM 380 C ALA A 23 -4.288 -9.456 -3.268 1.00 0.00 C
381
+ ATOM 381 O ALA A 23 -4.654 -8.330 -2.939 1.00 0.00 O
382
+ ATOM 382 CB ALA A 23 -1.836 -9.622 -3.714 1.00 0.00 C
383
+ ATOM 383 H ALA A 23 -3.514 -7.706 -5.170 1.00 0.00 H
384
+ ATOM 384 HA ALA A 23 -3.362 -10.618 -4.800 1.00 0.00 H
385
+ ATOM 385 HB1 ALA A 23 -1.674 -10.537 -3.162 1.00 0.00 H
386
+ ATOM 386 HB2 ALA A 23 -1.763 -8.778 -3.039 1.00 0.00 H
387
+ ATOM 387 HB3 ALA A 23 -1.088 -9.531 -4.488 1.00 0.00 H
388
+ ATOM 388 N GLY A 24 -4.768 -10.569 -2.705 1.00 0.00 N
389
+ ATOM 389 CA GLY A 24 -5.770 -10.500 -1.653 1.00 0.00 C
390
+ ATOM 390 C GLY A 24 -5.391 -9.494 -0.586 1.00 0.00 C
391
+ ATOM 391 O GLY A 24 -4.379 -9.655 0.096 1.00 0.00 O
392
+ ATOM 392 H GLY A 24 -4.428 -11.442 -2.997 1.00 0.00 H
393
+ ATOM 393 HA2 GLY A 24 -6.719 -10.211 -2.088 1.00 0.00 H
394
+ ATOM 394 HA3 GLY A 24 -5.869 -11.472 -1.201 1.00 0.00 H
395
+ ATOM 395 N THR A 25 -6.177 -8.432 -0.472 1.00 0.00 N
396
+ ATOM 396 CA THR A 25 -5.889 -7.373 0.480 1.00 0.00 C
397
+ ATOM 397 C THR A 25 -7.143 -6.880 1.197 1.00 0.00 C
398
+ ATOM 398 O THR A 25 -8.161 -7.573 1.251 1.00 0.00 O
399
+ ATOM 399 CB THR A 25 -5.270 -6.214 -0.284 1.00 0.00 C
400
+ ATOM 400 OG1 THR A 25 -4.793 -5.220 0.605 1.00 0.00 O
401
+ ATOM 401 CG2 THR A 25 -6.251 -5.566 -1.239 1.00 0.00 C
402
+ ATOM 402 H THR A 25 -6.947 -8.340 -1.068 1.00 0.00 H
403
+ ATOM 403 HA THR A 25 -5.175 -7.741 1.201 1.00 0.00 H
404
+ ATOM 404 HB THR A 25 -4.438 -6.583 -0.865 1.00 0.00 H
405
+ ATOM 405 HG1 THR A 25 -4.149 -5.607 1.202 1.00 0.00 H
406
+ ATOM 406 HG21 THR A 25 -6.581 -4.622 -0.833 1.00 0.00 H
407
+ ATOM 407 HG22 THR A 25 -7.103 -6.216 -1.373 1.00 0.00 H
408
+ ATOM 408 HG23 THR A 25 -5.773 -5.402 -2.190 1.00 0.00 H
409
+ ATOM 409 N ALA A 26 -7.055 -5.668 1.743 1.00 0.00 N
410
+ ATOM 410 CA ALA A 26 -8.159 -5.035 2.445 1.00 0.00 C
411
+ ATOM 411 C ALA A 26 -8.318 -3.591 1.985 1.00 0.00 C
412
+ ATOM 412 O ALA A 26 -7.520 -2.725 2.340 1.00 0.00 O
413
+ ATOM 413 CB ALA A 26 -7.933 -5.094 3.946 1.00 0.00 C
414
+ ATOM 414 H ALA A 26 -6.215 -5.172 1.650 1.00 0.00 H
415
+ ATOM 415 HA ALA A 26 -9.061 -5.582 2.212 1.00 0.00 H
416
+ ATOM 416 HB1 ALA A 26 -7.531 -4.154 4.291 1.00 0.00 H
417
+ ATOM 417 HB2 ALA A 26 -7.239 -5.889 4.176 1.00 0.00 H
418
+ ATOM 418 HB3 ALA A 26 -8.874 -5.284 4.445 1.00 0.00 H
419
+ ATOM 419 N GLU A 27 -9.345 -3.348 1.173 1.00 0.00 N
420
+ ATOM 420 CA GLU A 27 -9.624 -2.012 0.624 1.00 0.00 C
421
+ ATOM 421 C GLU A 27 -9.278 -0.889 1.603 1.00 0.00 C
422
+ ATOM 422 O GLU A 27 -8.849 0.192 1.194 1.00 0.00 O
423
+ ATOM 423 CB GLU A 27 -11.098 -1.907 0.224 1.00 0.00 C
424
+ ATOM 424 CG GLU A 27 -12.046 -2.597 1.194 1.00 0.00 C
425
+ ATOM 425 CD GLU A 27 -13.163 -1.686 1.667 1.00 0.00 C
426
+ ATOM 426 OE1 GLU A 27 -12.858 -0.629 2.257 1.00 0.00 O
427
+ ATOM 427 OE2 GLU A 27 -14.344 -2.030 1.446 1.00 0.00 O
428
+ ATOM 428 H GLU A 27 -9.929 -4.096 0.923 1.00 0.00 H
429
+ ATOM 429 HA GLU A 27 -9.018 -1.889 -0.261 1.00 0.00 H
430
+ ATOM 430 HB2 GLU A 27 -11.370 -0.864 0.171 1.00 0.00 H
431
+ ATOM 431 HB3 GLU A 27 -11.228 -2.354 -0.751 1.00 0.00 H
432
+ ATOM 432 HG2 GLU A 27 -12.485 -3.452 0.702 1.00 0.00 H
433
+ ATOM 433 HG3 GLU A 27 -11.483 -2.928 2.054 1.00 0.00 H
434
+ ATOM 434 N LYS A 28 -9.470 -1.145 2.891 1.00 0.00 N
435
+ ATOM 435 CA LYS A 28 -9.177 -0.145 3.920 1.00 0.00 C
436
+ ATOM 436 C LYS A 28 -7.793 0.476 3.725 1.00 0.00 C
437
+ ATOM 437 O LYS A 28 -7.544 1.597 4.166 1.00 0.00 O
438
+ ATOM 438 CB LYS A 28 -9.263 -0.761 5.314 1.00 0.00 C
439
+ ATOM 439 CG LYS A 28 -10.485 -1.644 5.525 1.00 0.00 C
440
+ ATOM 440 CD LYS A 28 -11.774 -0.898 5.215 1.00 0.00 C
441
+ ATOM 441 CE LYS A 28 -12.798 -1.071 6.330 1.00 0.00 C
442
+ ATOM 442 NZ LYS A 28 -14.121 -0.496 5.965 1.00 0.00 N
443
+ ATOM 443 H LYS A 28 -9.818 -2.021 3.156 1.00 0.00 H
444
+ ATOM 444 HA LYS A 28 -9.920 0.634 3.838 1.00 0.00 H
445
+ ATOM 445 HB2 LYS A 28 -8.381 -1.360 5.494 1.00 0.00 H
446
+ ATOM 446 HB3 LYS A 28 -9.296 0.034 6.047 1.00 0.00 H
447
+ ATOM 447 HG2 LYS A 28 -10.413 -2.503 4.875 1.00 0.00 H
448
+ ATOM 448 HG3 LYS A 28 -10.507 -1.973 6.559 1.00 0.00 H
449
+ ATOM 449 HD2 LYS A 28 -11.554 0.153 5.104 1.00 0.00 H
450
+ ATOM 450 HD3 LYS A 28 -12.188 -1.281 4.294 1.00 0.00 H
451
+ ATOM 451 HE2 LYS A 28 -12.919 -2.127 6.531 1.00 0.00 H
452
+ ATOM 452 HE3 LYS A 28 -12.432 -0.578 7.218 1.00 0.00 H
453
+ ATOM 453 HZ1 LYS A 28 -14.886 -1.091 6.333 1.00 0.00 H
454
+ ATOM 454 HZ2 LYS A 28 -14.209 -0.433 4.925 1.00 0.00 H
455
+ ATOM 455 HZ3 LYS A 28 -14.216 0.461 6.362 1.00 0.00 H
456
+ ATOM 456 N TYR A 29 -6.892 -0.263 3.082 1.00 0.00 N
457
+ ATOM 457 CA TYR A 29 -5.527 0.226 2.858 1.00 0.00 C
458
+ ATOM 458 C TYR A 29 -5.473 1.345 1.818 1.00 0.00 C
459
+ ATOM 459 O TYR A 29 -4.941 2.420 2.094 1.00 0.00 O
460
+ ATOM 460 CB TYR A 29 -4.591 -0.915 2.441 1.00 0.00 C
461
+ ATOM 461 CG TYR A 29 -4.638 -2.105 3.372 1.00 0.00 C
462
+ ATOM 462 CD1 TYR A 29 -4.352 -1.962 4.724 1.00 0.00 C
463
+ ATOM 463 CD2 TYR A 29 -4.965 -3.368 2.901 1.00 0.00 C
464
+ ATOM 464 CE1 TYR A 29 -4.389 -3.044 5.575 1.00 0.00 C
465
+ ATOM 465 CE2 TYR A 29 -5.008 -4.455 3.747 1.00 0.00 C
466
+ ATOM 466 CZ TYR A 29 -4.718 -4.287 5.081 1.00 0.00 C
467
+ ATOM 467 OH TYR A 29 -4.760 -5.374 5.936 1.00 0.00 O
468
+ ATOM 468 H TYR A 29 -7.143 -1.156 2.769 1.00 0.00 H
469
+ ATOM 469 HA TYR A 29 -5.175 0.626 3.797 1.00 0.00 H
470
+ ATOM 470 HB2 TYR A 29 -4.852 -1.254 1.446 1.00 0.00 H
471
+ ATOM 471 HB3 TYR A 29 -3.573 -0.543 2.432 1.00 0.00 H
472
+ ATOM 472 HD1 TYR A 29 -4.094 -0.986 5.106 1.00 0.00 H
473
+ ATOM 473 HD2 TYR A 29 -5.191 -3.493 1.853 1.00 0.00 H
474
+ ATOM 474 HE1 TYR A 29 -4.163 -2.912 6.621 1.00 0.00 H
475
+ ATOM 475 HE2 TYR A 29 -5.264 -5.428 3.358 1.00 0.00 H
476
+ ATOM 476 HH TYR A 29 -5.520 -5.914 5.718 1.00 0.00 H
477
+ ATOM 477 N PHE A 30 -6.006 1.101 0.620 1.00 0.00 N
478
+ ATOM 478 CA PHE A 30 -5.977 2.123 -0.425 1.00 0.00 C
479
+ ATOM 479 C PHE A 30 -6.729 3.375 0.015 1.00 0.00 C
480
+ ATOM 480 O PHE A 30 -6.461 4.471 -0.476 1.00 0.00 O
481
+ ATOM 481 CB PHE A 30 -6.526 1.596 -1.761 1.00 0.00 C
482
+ ATOM 482 CG PHE A 30 -7.983 1.211 -1.755 1.00 0.00 C
483
+ ATOM 483 CD1 PHE A 30 -8.971 2.131 -1.430 1.00 0.00 C
484
+ ATOM 484 CD2 PHE A 30 -8.361 -0.077 -2.093 1.00 0.00 C
485
+ ATOM 485 CE1 PHE A 30 -10.304 1.769 -1.441 1.00 0.00 C
486
+ ATOM 486 CE2 PHE A 30 -9.694 -0.445 -2.106 1.00 0.00 C
487
+ ATOM 487 CZ PHE A 30 -10.667 0.479 -1.778 1.00 0.00 C
488
+ ATOM 488 H PHE A 30 -6.413 0.229 0.437 1.00 0.00 H
489
+ ATOM 489 HA PHE A 30 -4.941 2.393 -0.568 1.00 0.00 H
490
+ ATOM 490 HB2 PHE A 30 -6.397 2.358 -2.514 1.00 0.00 H
491
+ ATOM 491 HB3 PHE A 30 -5.957 0.724 -2.049 1.00 0.00 H
492
+ ATOM 492 HD1 PHE A 30 -8.694 3.140 -1.170 1.00 0.00 H
493
+ ATOM 493 HD2 PHE A 30 -7.601 -0.801 -2.350 1.00 0.00 H
494
+ ATOM 494 HE1 PHE A 30 -11.064 2.493 -1.184 1.00 0.00 H
495
+ ATOM 495 HE2 PHE A 30 -9.974 -1.453 -2.372 1.00 0.00 H
496
+ ATOM 496 HZ PHE A 30 -11.708 0.195 -1.788 1.00 0.00 H
497
+ ATOM 497 N LYS A 31 -7.661 3.210 0.949 1.00 0.00 N
498
+ ATOM 498 CA LYS A 31 -8.432 4.339 1.455 1.00 0.00 C
499
+ ATOM 499 C LYS A 31 -7.643 5.072 2.531 1.00 0.00 C
500
+ ATOM 500 O LYS A 31 -7.753 6.289 2.682 1.00 0.00 O
501
+ ATOM 501 CB LYS A 31 -9.771 3.862 2.024 1.00 0.00 C
502
+ ATOM 502 CG LYS A 31 -10.979 4.472 1.333 1.00 0.00 C
503
+ ATOM 503 CD LYS A 31 -12.244 4.291 2.157 1.00 0.00 C
504
+ ATOM 504 CE LYS A 31 -13.100 5.547 2.150 1.00 0.00 C
505
+ ATOM 505 NZ LYS A 31 -13.809 5.744 3.444 1.00 0.00 N
506
+ ATOM 506 H LYS A 31 -7.825 2.316 1.313 1.00 0.00 H
507
+ ATOM 507 HA LYS A 31 -8.616 5.014 0.633 1.00 0.00 H
508
+ ATOM 508 HB2 LYS A 31 -9.830 2.789 1.923 1.00 0.00 H
509
+ ATOM 509 HB3 LYS A 31 -9.815 4.119 3.073 1.00 0.00 H
510
+ ATOM 510 HG2 LYS A 31 -10.803 5.528 1.188 1.00 0.00 H
511
+ ATOM 511 HG3 LYS A 31 -11.113 3.994 0.374 1.00 0.00 H
512
+ ATOM 512 HD2 LYS A 31 -12.817 3.474 1.744 1.00 0.00 H
513
+ ATOM 513 HD3 LYS A 31 -11.968 4.059 3.176 1.00 0.00 H
514
+ ATOM 514 HE2 LYS A 31 -12.463 6.400 1.965 1.00 0.00 H
515
+ ATOM 515 HE3 LYS A 31 -13.830 5.466 1.358 1.00 0.00 H
516
+ ATOM 516 HZ1 LYS A 31 -13.301 5.253 4.208 1.00 0.00 H
517
+ ATOM 517 HZ2 LYS A 31 -14.775 5.364 3.384 1.00 0.00 H
518
+ ATOM 518 HZ3 LYS A 31 -13.861 6.757 3.672 1.00 0.00 H
519
+ ATOM 519 N LEU A 32 -6.845 4.315 3.276 1.00 0.00 N
520
+ ATOM 520 CA LEU A 32 -6.028 4.874 4.341 1.00 0.00 C
521
+ ATOM 521 C LEU A 32 -4.833 5.631 3.771 1.00 0.00 C
522
+ ATOM 522 O LEU A 32 -4.465 6.694 4.270 1.00 0.00 O
523
+ ATOM 523 CB LEU A 32 -5.546 3.756 5.268 1.00 0.00 C
524
+ ATOM 524 CG LEU A 32 -6.115 3.801 6.686 1.00 0.00 C
525
+ ATOM 525 CD1 LEU A 32 -6.221 2.398 7.261 1.00 0.00 C
526
+ ATOM 526 CD2 LEU A 32 -5.250 4.680 7.577 1.00 0.00 C
527
+ ATOM 527 H LEU A 32 -6.804 3.352 3.101 1.00 0.00 H
528
+ ATOM 528 HA LEU A 32 -6.640 5.560 4.906 1.00 0.00 H
529
+ ATOM 529 HB2 LEU A 32 -5.822 2.808 4.820 1.00 0.00 H
530
+ ATOM 530 HB3 LEU A 32 -4.467 3.807 5.334 1.00 0.00 H
531
+ ATOM 531 HG LEU A 32 -7.108 4.226 6.657 1.00 0.00 H
532
+ ATOM 532 HD11 LEU A 32 -5.279 2.119 7.707 1.00 0.00 H
533
+ ATOM 533 HD12 LEU A 32 -6.466 1.703 6.473 1.00 0.00 H
534
+ ATOM 534 HD13 LEU A 32 -6.997 2.375 8.015 1.00 0.00 H
535
+ ATOM 535 HD21 LEU A 32 -4.240 4.696 7.196 1.00 0.00 H
536
+ ATOM 536 HD22 LEU A 32 -5.251 4.286 8.582 1.00 0.00 H
537
+ ATOM 537 HD23 LEU A 32 -5.647 5.685 7.584 1.00 0.00 H
538
+ ATOM 538 N ILE A 33 -4.228 5.074 2.727 1.00 0.00 N
539
+ ATOM 539 CA ILE A 33 -3.072 5.698 2.100 1.00 0.00 C
540
+ ATOM 540 C ILE A 33 -3.474 6.926 1.285 1.00 0.00 C
541
+ ATOM 541 O ILE A 33 -2.828 7.971 1.367 1.00 0.00 O
542
+ ATOM 542 CB ILE A 33 -2.300 4.711 1.204 1.00 0.00 C
543
+ ATOM 543 CG1 ILE A 33 -3.245 3.981 0.247 1.00 0.00 C
544
+ ATOM 544 CG2 ILE A 33 -1.533 3.712 2.060 1.00 0.00 C
545
+ ATOM 545 CD1 ILE A 33 -2.957 4.266 -1.209 1.00 0.00 C
546
+ ATOM 546 H ILE A 33 -4.563 4.223 2.376 1.00 0.00 H
547
+ ATOM 547 HA ILE A 33 -2.409 6.017 2.887 1.00 0.00 H
548
+ ATOM 548 HB ILE A 33 -1.582 5.273 0.628 1.00 0.00 H
549
+ ATOM 549 HG12 ILE A 33 -3.152 2.915 0.399 1.00 0.00 H
550
+ ATOM 550 HG13 ILE A 33 -4.260 4.280 0.451 1.00 0.00 H
551
+ ATOM 551 HG21 ILE A 33 -0.604 3.457 1.571 1.00 0.00 H
552
+ ATOM 552 HG22 ILE A 33 -2.126 2.820 2.193 1.00 0.00 H
553
+ ATOM 553 HG23 ILE A 33 -1.323 4.152 3.024 1.00 0.00 H
554
+ ATOM 554 HD11 ILE A 33 -2.734 5.316 -1.330 1.00 0.00 H
555
+ ATOM 555 HD12 ILE A 33 -3.819 4.009 -1.806 1.00 0.00 H
556
+ ATOM 556 HD13 ILE A 33 -2.109 3.681 -1.530 1.00 0.00 H
557
+ ATOM 557 N ALA A 34 -4.549 6.806 0.510 1.00 0.00 N
558
+ ATOM 558 CA ALA A 34 -5.029 7.920 -0.300 1.00 0.00 C
559
+ ATOM 559 C ALA A 34 -5.334 9.132 0.574 1.00 0.00 C
560
+ ATOM 560 O ALA A 34 -5.286 10.273 0.112 1.00 0.00 O
561
+ ATOM 561 CB ALA A 34 -6.263 7.507 -1.087 1.00 0.00 C
562
+ ATOM 562 H ALA A 34 -5.034 5.959 0.489 1.00 0.00 H
563
+ ATOM 563 HA ALA A 34 -4.251 8.180 -1.003 1.00 0.00 H
564
+ ATOM 564 HB1 ALA A 34 -7.136 7.589 -0.457 1.00 0.00 H
565
+ ATOM 565 HB2 ALA A 34 -6.154 6.485 -1.418 1.00 0.00 H
566
+ ATOM 566 HB3 ALA A 34 -6.376 8.153 -1.945 1.00 0.00 H
567
+ ATOM 567 N ASN A 35 -5.644 8.875 1.841 1.00 0.00 N
568
+ ATOM 568 CA ASN A 35 -5.953 9.939 2.787 1.00 0.00 C
569
+ ATOM 569 C ASN A 35 -4.673 10.610 3.287 1.00 0.00 C
570
+ ATOM 570 O ASN A 35 -4.694 11.765 3.714 1.00 0.00 O
571
+ ATOM 571 CB ASN A 35 -6.761 9.378 3.963 1.00 0.00 C
572
+ ATOM 572 CG ASN A 35 -6.922 10.375 5.097 1.00 0.00 C
573
+ ATOM 573 OD1 ASN A 35 -7.266 11.535 4.875 1.00 0.00 O
574
+ ATOM 574 ND2 ASN A 35 -6.672 9.924 6.321 1.00 0.00 N
575
+ ATOM 575 H ASN A 35 -5.663 7.946 2.149 1.00 0.00 H
576
+ ATOM 576 HA ASN A 35 -6.552 10.676 2.271 1.00 0.00 H
577
+ ATOM 577 HB2 ASN A 35 -7.748 9.103 3.613 1.00 0.00 H
578
+ ATOM 578 HB3 ASN A 35 -6.262 8.497 4.348 1.00 0.00 H
579
+ ATOM 579 HD21 ASN A 35 -6.402 8.988 6.423 1.00 0.00 H
580
+ ATOM 580 HD22 ASN A 35 -6.769 10.542 7.069 1.00 0.00 H
581
+ ATOM 581 N ALA A 36 -3.559 9.882 3.227 1.00 0.00 N
582
+ ATOM 582 CA ALA A 36 -2.275 10.414 3.669 1.00 0.00 C
583
+ ATOM 583 C ALA A 36 -1.880 11.639 2.854 1.00 0.00 C
584
+ ATOM 584 O ALA A 36 -2.026 11.658 1.632 1.00 0.00 O
585
+ ATOM 585 CB ALA A 36 -1.196 9.346 3.569 1.00 0.00 C
586
+ ATOM 586 H ALA A 36 -3.603 8.969 2.875 1.00 0.00 H
587
+ ATOM 587 HA ALA A 36 -2.368 10.697 4.708 1.00 0.00 H
588
+ ATOM 588 HB1 ALA A 36 -1.204 8.918 2.577 1.00 0.00 H
589
+ ATOM 589 HB2 ALA A 36 -1.385 8.572 4.298 1.00 0.00 H
590
+ ATOM 590 HB3 ALA A 36 -0.231 9.791 3.759 1.00 0.00 H
591
+ ATOM 591 N LYS A 37 -1.378 12.658 3.535 1.00 0.00 N
592
+ ATOM 592 CA LYS A 37 -0.960 13.885 2.870 1.00 0.00 C
593
+ ATOM 593 C LYS A 37 0.397 13.704 2.195 1.00 0.00 C
594
+ ATOM 594 O LYS A 37 0.704 14.375 1.209 1.00 0.00 O
595
+ ATOM 595 CB LYS A 37 -0.901 15.040 3.878 1.00 0.00 C
596
+ ATOM 596 CG LYS A 37 -1.940 16.122 3.625 1.00 0.00 C
597
+ ATOM 597 CD LYS A 37 -3.351 15.558 3.662 1.00 0.00 C
598
+ ATOM 598 CE LYS A 37 -4.242 16.213 2.619 1.00 0.00 C
599
+ ATOM 599 NZ LYS A 37 -5.682 16.131 2.986 1.00 0.00 N
600
+ ATOM 600 H LYS A 37 -1.283 12.586 4.509 1.00 0.00 H
601
+ ATOM 601 HA LYS A 37 -1.695 14.116 2.113 1.00 0.00 H
602
+ ATOM 602 HB2 LYS A 37 -1.064 14.642 4.871 1.00 0.00 H
603
+ ATOM 603 HB3 LYS A 37 0.079 15.493 3.831 1.00 0.00 H
604
+ ATOM 604 HG2 LYS A 37 -1.846 16.885 4.386 1.00 0.00 H
605
+ ATOM 605 HG3 LYS A 37 -1.762 16.554 2.650 1.00 0.00 H
606
+ ATOM 606 HD2 LYS A 37 -3.309 14.499 3.471 1.00 0.00 H
607
+ ATOM 607 HD3 LYS A 37 -3.772 15.728 4.640 1.00 0.00 H
608
+ ATOM 608 HE2 LYS A 37 -3.963 17.250 2.527 1.00 0.00 H
609
+ ATOM 609 HE3 LYS A 37 -4.089 15.721 1.673 1.00 0.00 H
610
+ ATOM 610 HZ1 LYS A 37 -6.230 16.828 2.442 1.00 0.00 H
611
+ ATOM 611 HZ2 LYS A 37 -5.805 16.324 4.000 1.00 0.00 H
612
+ ATOM 612 HZ3 LYS A 37 -6.048 15.180 2.781 1.00 0.00 H
613
+ ATOM 613 N THR A 38 1.207 12.796 2.733 1.00 0.00 N
614
+ ATOM 614 CA THR A 38 2.531 12.536 2.184 1.00 0.00 C
615
+ ATOM 615 C THR A 38 2.538 11.232 1.396 1.00 0.00 C
616
+ ATOM 616 O THR A 38 1.936 10.241 1.809 1.00 0.00 O
617
+ ATOM 617 CB THR A 38 3.574 12.475 3.299 1.00 0.00 C
618
+ ATOM 618 OG1 THR A 38 3.137 11.629 4.348 1.00 0.00 O
619
+ ATOM 619 CG2 THR A 38 3.891 13.831 3.899 1.00 0.00 C
620
+ ATOM 620 H THR A 38 0.908 12.296 3.520 1.00 0.00 H
621
+ ATOM 621 HA THR A 38 2.778 13.347 1.515 1.00 0.00 H
622
+ ATOM 622 HB THR A 38 4.491 12.067 2.894 1.00 0.00 H
623
+ ATOM 623 HG1 THR A 38 2.408 12.044 4.811 1.00 0.00 H
624
+ ATOM 624 HG21 THR A 38 3.190 14.557 3.520 1.00 0.00 H
625
+ ATOM 625 HG22 THR A 38 4.894 14.115 3.623 1.00 0.00 H
626
+ ATOM 626 HG23 THR A 38 3.812 13.775 4.975 1.00 0.00 H
627
+ ATOM 627 N VAL A 39 3.225 11.241 0.260 1.00 0.00 N
628
+ ATOM 628 CA VAL A 39 3.315 10.061 -0.591 1.00 0.00 C
629
+ ATOM 629 C VAL A 39 4.086 8.939 0.097 1.00 0.00 C
630
+ ATOM 630 O VAL A 39 3.750 7.763 -0.047 1.00 0.00 O
631
+ ATOM 631 CB VAL A 39 3.998 10.389 -1.934 1.00 0.00 C
632
+ ATOM 632 CG1 VAL A 39 3.179 11.407 -2.715 1.00 0.00 C
633
+ ATOM 633 CG2 VAL A 39 5.414 10.896 -1.704 1.00 0.00 C
634
+ ATOM 634 H VAL A 39 3.683 12.063 -0.013 1.00 0.00 H
635
+ ATOM 635 HA VAL A 39 2.311 9.721 -0.796 1.00 0.00 H
636
+ ATOM 636 HB VAL A 39 4.052 9.482 -2.518 1.00 0.00 H
637
+ ATOM 637 HG11 VAL A 39 2.211 11.523 -2.253 1.00 0.00 H
638
+ ATOM 638 HG12 VAL A 39 3.055 11.065 -3.731 1.00 0.00 H
639
+ ATOM 639 HG13 VAL A 39 3.692 12.359 -2.716 1.00 0.00 H
640
+ ATOM 640 HG21 VAL A 39 5.386 11.765 -1.064 1.00 0.00 H
641
+ ATOM 641 HG22 VAL A 39 5.859 11.161 -2.653 1.00 0.00 H
642
+ ATOM 642 HG23 VAL A 39 6.002 10.121 -1.234 1.00 0.00 H
643
+ ATOM 643 N GLU A 40 5.123 9.309 0.844 1.00 0.00 N
644
+ ATOM 644 CA GLU A 40 5.944 8.333 1.554 1.00 0.00 C
645
+ ATOM 645 C GLU A 40 5.084 7.420 2.426 1.00 0.00 C
646
+ ATOM 646 O GLU A 40 5.454 6.277 2.695 1.00 0.00 O
647
+ ATOM 647 CB GLU A 40 6.986 9.047 2.417 1.00 0.00 C
648
+ ATOM 648 CG GLU A 40 7.874 10.000 1.633 1.00 0.00 C
649
+ ATOM 649 CD GLU A 40 8.249 11.235 2.429 1.00 0.00 C
650
+ ATOM 650 OE1 GLU A 40 8.677 11.078 3.588 1.00 0.00 O
651
+ ATOM 651 OE2 GLU A 40 8.112 12.349 1.886 1.00 0.00 O
652
+ ATOM 652 H GLU A 40 5.341 10.262 0.918 1.00 0.00 H
653
+ ATOM 653 HA GLU A 40 6.453 7.731 0.817 1.00 0.00 H
654
+ ATOM 654 HB2 GLU A 40 6.476 9.612 3.183 1.00 0.00 H
655
+ ATOM 655 HB3 GLU A 40 7.616 8.306 2.886 1.00 0.00 H
656
+ ATOM 656 HG2 GLU A 40 8.779 9.482 1.355 1.00 0.00 H
657
+ ATOM 657 HG3 GLU A 40 7.349 10.309 0.742 1.00 0.00 H
658
+ ATOM 658 N GLY A 41 3.936 7.932 2.858 1.00 0.00 N
659
+ ATOM 659 CA GLY A 41 3.040 7.149 3.689 1.00 0.00 C
660
+ ATOM 660 C GLY A 41 2.256 6.137 2.882 1.00 0.00 C
661
+ ATOM 661 O GLY A 41 1.922 5.057 3.372 1.00 0.00 O
662
+ ATOM 662 H GLY A 41 3.692 8.845 2.605 1.00 0.00 H
663
+ ATOM 663 HA2 GLY A 41 3.617 6.630 4.439 1.00 0.00 H
664
+ ATOM 664 HA3 GLY A 41 2.344 7.817 4.178 1.00 0.00 H
665
+ ATOM 665 N VAL A 42 1.964 6.494 1.640 1.00 0.00 N
666
+ ATOM 666 CA VAL A 42 1.215 5.626 0.746 1.00 0.00 C
667
+ ATOM 667 C VAL A 42 2.117 4.576 0.105 1.00 0.00 C
668
+ ATOM 668 O VAL A 42 1.745 3.407 -0.003 1.00 0.00 O
669
+ ATOM 669 CB VAL A 42 0.534 6.446 -0.365 1.00 0.00 C
670
+ ATOM 670 CG1 VAL A 42 -0.159 5.534 -1.364 1.00 0.00 C
671
+ ATOM 671 CG2 VAL A 42 -0.446 7.444 0.234 1.00 0.00 C
672
+ ATOM 672 H VAL A 42 2.262 7.368 1.314 1.00 0.00 H
673
+ ATOM 673 HA VAL A 42 0.448 5.130 1.322 1.00 0.00 H
674
+ ATOM 674 HB VAL A 42 1.298 6.999 -0.887 1.00 0.00 H
675
+ ATOM 675 HG11 VAL A 42 -0.989 6.058 -1.814 1.00 0.00 H
676
+ ATOM 676 HG12 VAL A 42 -0.522 4.653 -0.856 1.00 0.00 H
677
+ ATOM 677 HG13 VAL A 42 0.542 5.244 -2.130 1.00 0.00 H
678
+ ATOM 678 HG21 VAL A 42 -0.650 7.178 1.261 1.00 0.00 H
679
+ ATOM 679 HG22 VAL A 42 -1.366 7.429 -0.331 1.00 0.00 H
680
+ ATOM 680 HG23 VAL A 42 -0.018 8.434 0.198 1.00 0.00 H
681
+ ATOM 681 N TRP A 43 3.298 5.000 -0.330 1.00 0.00 N
682
+ ATOM 682 CA TRP A 43 4.241 4.090 -0.972 1.00 0.00 C
683
+ ATOM 683 C TRP A 43 4.772 3.062 0.022 1.00 0.00 C
684
+ ATOM 684 O TRP A 43 5.106 1.939 -0.353 1.00 0.00 O
685
+ ATOM 685 CB TRP A 43 5.400 4.879 -1.597 1.00 0.00 C
686
+ ATOM 686 CG TRP A 43 5.032 5.550 -2.891 1.00 0.00 C
687
+ ATOM 687 CD1 TRP A 43 4.420 6.764 -3.043 1.00 0.00 C
688
+ ATOM 688 CD2 TRP A 43 5.243 5.042 -4.215 1.00 0.00 C
689
+ ATOM 689 NE1 TRP A 43 4.253 7.046 -4.377 1.00 0.00 N
690
+ ATOM 690 CE2 TRP A 43 4.747 6.004 -5.116 1.00 0.00 C
691
+ ATOM 691 CE3 TRP A 43 5.807 3.870 -4.728 1.00 0.00 C
692
+ ATOM 692 CZ2 TRP A 43 4.798 5.831 -6.497 1.00 0.00 C
693
+ ATOM 693 CZ3 TRP A 43 5.855 3.698 -6.100 1.00 0.00 C
694
+ ATOM 694 CH2 TRP A 43 5.354 4.675 -6.969 1.00 0.00 C
695
+ ATOM 695 H TRP A 43 3.538 5.947 -0.223 1.00 0.00 H
696
+ ATOM 696 HA TRP A 43 3.701 3.570 -1.754 1.00 0.00 H
697
+ ATOM 697 HB2 TRP A 43 5.721 5.641 -0.904 1.00 0.00 H
698
+ ATOM 698 HB3 TRP A 43 6.232 4.210 -1.791 1.00 0.00 H
699
+ ATOM 699 HD1 TRP A 43 4.120 7.402 -2.228 1.00 0.00 H
700
+ ATOM 700 HE1 TRP A 43 3.844 7.859 -4.740 1.00 0.00 H
701
+ ATOM 701 HE3 TRP A 43 6.198 3.105 -4.073 1.00 0.00 H
702
+ ATOM 702 HZ2 TRP A 43 4.417 6.575 -7.181 1.00 0.00 H
703
+ ATOM 703 HZ3 TRP A 43 6.280 2.798 -6.514 1.00 0.00 H
704
+ ATOM 704 HH2 TRP A 43 5.411 4.497 -8.034 1.00 0.00 H
705
+ ATOM 705 N THR A 44 4.835 3.443 1.296 1.00 0.00 N
706
+ ATOM 706 CA THR A 44 5.314 2.531 2.332 1.00 0.00 C
707
+ ATOM 707 C THR A 44 4.222 1.536 2.698 1.00 0.00 C
708
+ ATOM 708 O THR A 44 4.459 0.329 2.761 1.00 0.00 O
709
+ ATOM 709 CB THR A 44 5.763 3.298 3.579 1.00 0.00 C
710
+ ATOM 710 OG1 THR A 44 6.212 2.402 4.580 1.00 0.00 O
711
+ ATOM 711 CG2 THR A 44 4.671 4.150 4.189 1.00 0.00 C
712
+ ATOM 712 H THR A 44 4.545 4.346 1.540 1.00 0.00 H
713
+ ATOM 713 HA THR A 44 6.157 1.989 1.930 1.00 0.00 H
714
+ ATOM 714 HB THR A 44 6.585 3.948 3.315 1.00 0.00 H
715
+ ATOM 715 HG1 THR A 44 5.471 1.879 4.898 1.00 0.00 H
716
+ ATOM 716 HG21 THR A 44 4.112 4.632 3.403 1.00 0.00 H
717
+ ATOM 717 HG22 THR A 44 5.114 4.900 4.828 1.00 0.00 H
718
+ ATOM 718 HG23 THR A 44 4.009 3.526 4.771 1.00 0.00 H
719
+ ATOM 719 N LEU A 45 3.015 2.048 2.920 1.00 0.00 N
720
+ ATOM 720 CA LEU A 45 1.884 1.199 3.260 1.00 0.00 C
721
+ ATOM 721 C LEU A 45 1.624 0.203 2.135 1.00 0.00 C
722
+ ATOM 722 O LEU A 45 1.300 -0.959 2.381 1.00 0.00 O
723
+ ATOM 723 CB LEU A 45 0.635 2.047 3.516 1.00 0.00 C
724
+ ATOM 724 CG LEU A 45 0.127 2.032 4.960 1.00 0.00 C
725
+ ATOM 725 CD1 LEU A 45 0.555 3.294 5.695 1.00 0.00 C
726
+ ATOM 726 CD2 LEU A 45 -1.386 1.872 4.999 1.00 0.00 C
727
+ ATOM 727 H LEU A 45 2.883 3.016 2.842 1.00 0.00 H
728
+ ATOM 728 HA LEU A 45 2.133 0.654 4.159 1.00 0.00 H
729
+ ATOM 729 HB2 LEU A 45 0.859 3.070 3.245 1.00 0.00 H
730
+ ATOM 730 HB3 LEU A 45 -0.159 1.690 2.875 1.00 0.00 H
731
+ ATOM 731 HD11 LEU A 45 0.487 4.139 5.027 1.00 0.00 H
732
+ ATOM 732 HD12 LEU A 45 1.575 3.184 6.034 1.00 0.00 H
733
+ ATOM 733 HD13 LEU A 45 -0.092 3.453 6.545 1.00 0.00 H
734
+ ATOM 734 HD21 LEU A 45 -1.775 2.348 5.887 1.00 0.00 H
735
+ ATOM 735 HD22 LEU A 45 -1.637 0.822 5.014 1.00 0.00 H
736
+ ATOM 736 HD23 LEU A 45 -1.819 2.334 4.124 1.00 0.00 H
737
+ ATOM 737 N LYS A 46 1.786 0.667 0.897 1.00 0.00 N
738
+ ATOM 738 CA LYS A 46 1.583 -0.182 -0.266 1.00 0.00 C
739
+ ATOM 739 C LYS A 46 2.626 -1.294 -0.290 1.00 0.00 C
740
+ ATOM 740 O LYS A 46 2.347 -2.412 -0.724 1.00 0.00 O
741
+ ATOM 741 CB LYS A 46 1.627 0.646 -1.560 1.00 0.00 C
742
+ ATOM 742 CG LYS A 46 3.016 0.811 -2.160 1.00 0.00 C
743
+ ATOM 743 CD LYS A 46 3.244 -0.157 -3.311 1.00 0.00 C
744
+ ATOM 744 CE LYS A 46 4.724 -0.414 -3.543 1.00 0.00 C
745
+ ATOM 745 NZ LYS A 46 5.528 0.836 -3.456 1.00 0.00 N
746
+ ATOM 746 H LYS A 46 2.056 1.598 0.769 1.00 0.00 H
747
+ ATOM 747 HA LYS A 46 0.605 -0.633 -0.174 1.00 0.00 H
748
+ ATOM 748 HB2 LYS A 46 0.999 0.170 -2.297 1.00 0.00 H
749
+ ATOM 749 HB3 LYS A 46 1.232 1.630 -1.352 1.00 0.00 H
750
+ ATOM 750 HG2 LYS A 46 3.123 1.820 -2.527 1.00 0.00 H
751
+ ATOM 751 HG3 LYS A 46 3.753 0.624 -1.396 1.00 0.00 H
752
+ ATOM 752 HD2 LYS A 46 2.758 -1.095 -3.082 1.00 0.00 H
753
+ ATOM 753 HD3 LYS A 46 2.814 0.261 -4.211 1.00 0.00 H
754
+ ATOM 754 HE2 LYS A 46 5.077 -1.110 -2.796 1.00 0.00 H
755
+ ATOM 755 HE3 LYS A 46 4.852 -0.847 -4.525 1.00 0.00 H
756
+ ATOM 756 HZ1 LYS A 46 5.978 0.907 -2.522 1.00 0.00 H
757
+ ATOM 757 HZ2 LYS A 46 4.916 1.665 -3.598 1.00 0.00 H
758
+ ATOM 758 HZ3 LYS A 46 6.268 0.837 -4.187 1.00 0.00 H
759
+ ATOM 759 N ASP A 47 3.825 -0.986 0.202 1.00 0.00 N
760
+ ATOM 760 CA ASP A 47 4.893 -1.974 0.257 1.00 0.00 C
761
+ ATOM 761 C ASP A 47 4.472 -3.123 1.160 1.00 0.00 C
762
+ ATOM 762 O ASP A 47 4.796 -4.286 0.908 1.00 0.00 O
763
+ ATOM 763 CB ASP A 47 6.188 -1.343 0.776 1.00 0.00 C
764
+ ATOM 764 CG ASP A 47 6.726 -0.273 -0.154 1.00 0.00 C
765
+ ATOM 765 OD1 ASP A 47 6.690 -0.484 -1.385 1.00 0.00 O
766
+ ATOM 766 OD2 ASP A 47 7.185 0.775 0.347 1.00 0.00 O
767
+ ATOM 767 H ASP A 47 3.986 -0.083 0.551 1.00 0.00 H
768
+ ATOM 768 HA ASP A 47 5.055 -2.351 -0.742 1.00 0.00 H
769
+ ATOM 769 HB2 ASP A 47 6.002 -0.893 1.739 1.00 0.00 H
770
+ ATOM 770 HB3 ASP A 47 6.938 -2.112 0.883 1.00 0.00 H
771
+ ATOM 771 N GLU A 48 3.721 -2.786 2.205 1.00 0.00 N
772
+ ATOM 772 CA GLU A 48 3.223 -3.783 3.144 1.00 0.00 C
773
+ ATOM 773 C GLU A 48 2.169 -4.655 2.471 1.00 0.00 C
774
+ ATOM 774 O GLU A 48 1.997 -5.823 2.820 1.00 0.00 O
775
+ ATOM 775 CB GLU A 48 2.633 -3.104 4.382 1.00 0.00 C
776
+ ATOM 776 CG GLU A 48 2.979 -3.807 5.684 1.00 0.00 C
777
+ ATOM 777 CD GLU A 48 2.564 -3.008 6.901 1.00 0.00 C
778
+ ATOM 778 OE1 GLU A 48 1.471 -2.404 6.873 1.00 0.00 O
779
+ ATOM 779 OE2 GLU A 48 3.331 -2.990 7.885 1.00 0.00 O
780
+ ATOM 780 H GLU A 48 3.482 -1.843 2.339 1.00 0.00 H
781
+ ATOM 781 HA GLU A 48 4.055 -4.405 3.442 1.00 0.00 H
782
+ ATOM 782 HB2 GLU A 48 3.006 -2.091 4.435 1.00 0.00 H
783
+ ATOM 783 HB3 GLU A 48 1.557 -3.076 4.287 1.00 0.00 H
784
+ ATOM 784 HG2 GLU A 48 2.477 -4.758 5.700 1.00 0.00 H
785
+ ATOM 785 HG3 GLU A 48 4.046 -3.964 5.721 1.00 0.00 H
786
+ ATOM 786 N ILE A 49 1.474 -4.080 1.492 1.00 0.00 N
787
+ ATOM 787 CA ILE A 49 0.444 -4.803 0.754 1.00 0.00 C
788
+ ATOM 788 C ILE A 49 1.075 -5.831 -0.181 1.00 0.00 C
789
+ ATOM 789 O ILE A 49 0.466 -6.852 -0.502 1.00 0.00 O
790
+ ATOM 790 CB ILE A 49 -0.431 -3.845 -0.074 1.00 0.00 C
791
+ ATOM 791 CG1 ILE A 49 -0.909 -2.678 0.794 1.00 0.00 C
792
+ ATOM 792 CG2 ILE A 49 -1.612 -4.594 -0.677 1.00 0.00 C
793
+ ATOM 793 CD1 ILE A 49 -1.878 -3.085 1.884 1.00 0.00 C
794
+ ATOM 794 H ILE A 49 1.664 -3.149 1.256 1.00 0.00 H
795
+ ATOM 795 HA ILE A 49 -0.189 -5.312 1.467 1.00 0.00 H
796
+ ATOM 796 HB ILE A 49 0.167 -3.458 -0.885 1.00 0.00 H
797
+ ATOM 797 HG12 ILE A 49 -0.057 -2.219 1.268 1.00 0.00 H
798
+ ATOM 798 HG13 ILE A 49 -1.400 -1.948 0.167 1.00 0.00 H
799
+ ATOM 799 HG21 ILE A 49 -1.822 -4.203 -1.661 1.00 0.00 H
800
+ ATOM 800 HG22 ILE A 49 -2.480 -4.468 -0.047 1.00 0.00 H
801
+ ATOM 801 HG23 ILE A 49 -1.373 -5.644 -0.752 1.00 0.00 H
802
+ ATOM 802 HD11 ILE A 49 -2.391 -2.210 2.255 1.00 0.00 H
803
+ ATOM 803 HD12 ILE A 49 -1.336 -3.554 2.691 1.00 0.00 H
804
+ ATOM 804 HD13 ILE A 49 -2.600 -3.781 1.481 1.00 0.00 H
805
+ ATOM 805 N LYS A 50 2.300 -5.552 -0.618 1.00 0.00 N
806
+ ATOM 806 CA LYS A 50 3.015 -6.450 -1.517 1.00 0.00 C
807
+ ATOM 807 C LYS A 50 3.597 -7.635 -0.753 1.00 0.00 C
808
+ ATOM 808 O LYS A 50 3.706 -8.737 -1.291 1.00 0.00 O
809
+ ATOM 809 CB LYS A 50 4.130 -5.696 -2.244 1.00 0.00 C
810
+ ATOM 810 CG LYS A 50 4.898 -6.557 -3.235 1.00 0.00 C
811
+ ATOM 811 CD LYS A 50 6.373 -6.187 -3.269 1.00 0.00 C
812
+ ATOM 812 CE LYS A 50 6.886 -6.065 -4.695 1.00 0.00 C
813
+ ATOM 813 NZ LYS A 50 8.149 -5.291 -4.766 1.00 0.00 N
814
+ ATOM 814 H LYS A 50 2.732 -4.722 -0.329 1.00 0.00 H
815
+ ATOM 815 HA LYS A 50 2.308 -6.819 -2.246 1.00 0.00 H
816
+ ATOM 816 HB2 LYS A 50 3.697 -4.866 -2.781 1.00 0.00 H
817
+ ATOM 817 HB3 LYS A 50 4.829 -5.317 -1.512 1.00 0.00 H
818
+ ATOM 818 HG2 LYS A 50 4.804 -7.593 -2.946 1.00 0.00 H
819
+ ATOM 819 HG3 LYS A 50 4.478 -6.415 -4.219 1.00 0.00 H
820
+ ATOM 820 HD2 LYS A 50 6.510 -5.241 -2.766 1.00 0.00 H
821
+ ATOM 821 HD3 LYS A 50 6.930 -6.951 -2.759 1.00 0.00 H
822
+ ATOM 822 HE2 LYS A 50 7.050 -7.055 -5.090 1.00 0.00 H
823
+ ATOM 823 HE3 LYS A 50 6.138 -5.563 -5.290 1.00 0.00 H
824
+ ATOM 824 HZ1 LYS A 50 8.337 -4.994 -5.744 1.00 0.00 H
825
+ ATOM 825 HZ2 LYS A 50 8.945 -5.882 -4.439 1.00 0.00 H
826
+ ATOM 826 HZ3 LYS A 50 8.091 -4.448 -4.162 1.00 0.00 H
827
+ ATOM 827 N THR A 51 3.970 -7.404 0.503 1.00 0.00 N
828
+ ATOM 828 CA THR A 51 4.540 -8.461 1.333 1.00 0.00 C
829
+ ATOM 829 C THR A 51 3.463 -9.129 2.182 1.00 0.00 C
830
+ ATOM 830 O THR A 51 3.373 -10.355 2.236 1.00 0.00 O
831
+ ATOM 831 CB THR A 51 5.634 -7.894 2.236 1.00 0.00 C
832
+ ATOM 832 OG1 THR A 51 6.273 -6.793 1.617 1.00 0.00 O
833
+ ATOM 833 CG2 THR A 51 6.697 -8.908 2.591 1.00 0.00 C
834
+ ATOM 834 H THR A 51 3.860 -6.506 0.880 1.00 0.00 H
835
+ ATOM 835 HA THR A 51 4.974 -9.200 0.676 1.00 0.00 H
836
+ ATOM 836 HB THR A 51 5.188 -7.551 3.157 1.00 0.00 H
837
+ ATOM 837 HG1 THR A 51 6.960 -6.454 2.199 1.00 0.00 H
838
+ ATOM 838 HG21 THR A 51 7.189 -8.605 3.501 1.00 0.00 H
839
+ ATOM 839 HG22 THR A 51 7.416 -8.966 1.790 1.00 0.00 H
840
+ ATOM 840 HG23 THR A 51 6.241 -9.876 2.734 1.00 0.00 H
841
+ ATOM 841 N PHE A 52 2.649 -8.312 2.841 1.00 0.00 N
842
+ ATOM 842 CA PHE A 52 1.573 -8.816 3.689 1.00 0.00 C
843
+ ATOM 843 C PHE A 52 2.101 -9.779 4.748 1.00 0.00 C
844
+ ATOM 844 O PHE A 52 1.346 -10.574 5.302 1.00 0.00 O
845
+ ATOM 845 CB PHE A 52 0.516 -9.514 2.837 1.00 0.00 C
846
+ ATOM 846 CG PHE A 52 -0.799 -8.788 2.798 1.00 0.00 C
847
+ ATOM 847 CD1 PHE A 52 -0.927 -7.606 2.091 1.00 0.00 C
848
+ ATOM 848 CD2 PHE A 52 -1.902 -9.286 3.468 1.00 0.00 C
849
+ ATOM 849 CE1 PHE A 52 -2.134 -6.932 2.051 1.00 0.00 C
850
+ ATOM 850 CE2 PHE A 52 -3.111 -8.616 3.430 1.00 0.00 C
851
+ ATOM 851 CZ PHE A 52 -3.228 -7.439 2.724 1.00 0.00 C
852
+ ATOM 852 H PHE A 52 2.772 -7.343 2.755 1.00 0.00 H
853
+ ATOM 853 HA PHE A 52 1.122 -7.969 4.181 1.00 0.00 H
854
+ ATOM 854 HB2 PHE A 52 0.878 -9.599 1.824 1.00 0.00 H
855
+ ATOM 855 HB3 PHE A 52 0.343 -10.501 3.234 1.00 0.00 H
856
+ ATOM 856 HD1 PHE A 52 -0.073 -7.212 1.565 1.00 0.00 H
857
+ ATOM 857 HD2 PHE A 52 -1.812 -10.205 4.019 1.00 0.00 H
858
+ ATOM 858 HE1 PHE A 52 -2.221 -6.008 1.493 1.00 0.00 H
859
+ ATOM 859 HE2 PHE A 52 -3.966 -9.017 3.962 1.00 0.00 H
860
+ ATOM 860 HZ PHE A 52 -4.171 -6.916 2.696 1.00 0.00 H
861
+ ATOM 861 N THR A 53 3.397 -9.696 5.021 1.00 0.00 N
862
+ ATOM 862 CA THR A 53 4.030 -10.558 6.018 1.00 0.00 C
863
+ ATOM 863 C THR A 53 3.831 -12.030 5.658 1.00 0.00 C
864
+ ATOM 864 O THR A 53 4.707 -12.652 5.054 1.00 0.00 O
865
+ ATOM 865 CB THR A 53 3.465 -10.250 7.410 1.00 0.00 C
866
+ ATOM 866 OG1 THR A 53 3.893 -8.973 7.848 1.00 0.00 O
867
+ ATOM 867 CG2 THR A 53 3.849 -11.256 8.480 1.00 0.00 C
868
+ ATOM 868 H THR A 53 3.939 -9.043 4.553 1.00 0.00 H
869
+ ATOM 869 HA THR A 53 5.086 -10.333 6.006 1.00 0.00 H
870
+ ATOM 870 HB THR A 53 2.385 -10.241 7.351 1.00 0.00 H
871
+ ATOM 871 HG1 THR A 53 3.450 -8.293 7.339 1.00 0.00 H
872
+ ATOM 872 HG21 THR A 53 3.170 -11.185 9.311 1.00 0.00 H
873
+ ATOM 873 HG22 THR A 53 4.858 -11.045 8.822 1.00 0.00 H
874
+ ATOM 874 HG23 THR A 53 3.812 -12.250 8.065 1.00 0.00 H
875
+ ATOM 875 N VAL A 54 2.687 -12.583 6.036 1.00 0.00 N
876
+ ATOM 876 CA VAL A 54 2.380 -13.983 5.758 1.00 0.00 C
877
+ ATOM 877 C VAL A 54 1.263 -14.096 4.721 1.00 0.00 C
878
+ ATOM 878 O VAL A 54 0.432 -13.200 4.593 1.00 0.00 O
879
+ ATOM 879 CB VAL A 54 1.965 -14.736 7.036 1.00 0.00 C
880
+ ATOM 880 CG1 VAL A 54 3.155 -14.912 7.956 1.00 0.00 C
881
+ ATOM 881 CG2 VAL A 54 0.839 -13.998 7.738 1.00 0.00 C
882
+ ATOM 882 H VAL A 54 2.027 -12.040 6.517 1.00 0.00 H
883
+ ATOM 883 HA VAL A 54 3.268 -14.442 5.356 1.00 0.00 H
884
+ ATOM 884 HB VAL A 54 1.610 -15.711 6.746 1.00 0.00 H
885
+ ATOM 885 HG11 VAL A 54 4.066 -14.970 7.369 1.00 0.00 H
886
+ ATOM 886 HG12 VAL A 54 3.036 -15.823 8.528 1.00 0.00 H
887
+ ATOM 887 HG13 VAL A 54 3.214 -14.068 8.628 1.00 0.00 H
888
+ ATOM 888 HG21 VAL A 54 1.199 -13.046 8.100 1.00 0.00 H
889
+ ATOM 889 HG22 VAL A 54 0.492 -14.591 8.576 1.00 0.00 H
890
+ ATOM 890 HG23 VAL A 54 0.023 -13.840 7.052 1.00 0.00 H
891
+ ATOM 891 N THR A 55 1.243 -15.214 4.003 1.00 0.00 N
892
+ ATOM 892 CA THR A 55 0.226 -15.447 2.986 1.00 0.00 C
893
+ ATOM 893 C THR A 55 -0.830 -16.427 3.486 1.00 0.00 C
894
+ ATOM 894 O THR A 55 -0.564 -17.244 4.365 1.00 0.00 O
895
+ ATOM 895 CB THR A 55 0.869 -15.980 1.702 1.00 0.00 C
896
+ ATOM 896 OG1 THR A 55 2.171 -15.448 1.533 1.00 0.00 O
897
+ ATOM 897 CG2 THR A 55 0.076 -15.657 0.455 1.00 0.00 C
898
+ ATOM 898 H THR A 55 1.932 -15.894 4.155 1.00 0.00 H
899
+ ATOM 899 HA THR A 55 -0.249 -14.499 2.765 1.00 0.00 H
900
+ ATOM 900 HB THR A 55 0.949 -17.056 1.775 1.00 0.00 H
901
+ ATOM 901 HG1 THR A 55 2.145 -14.495 1.646 1.00 0.00 H
902
+ ATOM 902 HG21 THR A 55 -0.942 -15.999 0.578 1.00 0.00 H
903
+ ATOM 903 HG22 THR A 55 0.524 -16.152 -0.396 1.00 0.00 H
904
+ ATOM 904 HG23 THR A 55 0.080 -14.591 0.294 1.00 0.00 H
905
+ ATOM 905 N GLU A 56 -2.027 -16.336 2.913 1.00 0.00 N
906
+ ATOM 906 CA GLU A 56 -3.124 -17.217 3.302 1.00 0.00 C
907
+ ATOM 907 C GLU A 56 -3.700 -17.935 2.085 1.00 0.00 C
908
+ ATOM 908 O GLU A 56 -3.921 -19.161 2.173 1.00 0.00 O
909
+ ATOM 909 CB GLU A 56 -4.224 -16.422 4.011 1.00 0.00 C
910
+ ATOM 910 CG GLU A 56 -5.386 -17.276 4.491 1.00 0.00 C
911
+ ATOM 911 CD GLU A 56 -6.452 -17.459 3.428 1.00 0.00 C
912
+ ATOM 912 OE1 GLU A 56 -6.821 -16.456 2.776 1.00 0.00 O
913
+ ATOM 913 OE2 GLU A 56 -6.916 -18.602 3.243 1.00 0.00 O
914
+ ATOM 914 OXT GLU A 56 -3.926 -17.265 1.055 1.00 0.00 O
915
+ ATOM 915 H GLU A 56 -2.177 -15.665 2.215 1.00 0.00 H
916
+ ATOM 916 HA GLU A 56 -2.733 -17.955 3.990 1.00 0.00 H
917
+ ATOM 917 HB2 GLU A 56 -3.796 -15.918 4.865 1.00 0.00 H
918
+ ATOM 918 HB3 GLU A 56 -4.611 -15.682 3.325 1.00 0.00 H
919
+ ATOM 919 HG2 GLU A 56 -5.006 -18.244 4.766 1.00 0.00 H
920
+ ATOM 920 HG3 GLU A 56 -5.831 -16.797 5.345 1.00 0.00 H
921
+ TER 921 GLU A 56
922
+ END
bench/data/processed/structures/GA_GB/GB98_2LHD.pdb ADDED
@@ -0,0 +1,925 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 N THR A 1 1.450 -13.245 4.353 1.00 0.00 N
2
+ ATOM 2 CA THR A 1 0.642 -12.612 3.277 1.00 0.00 C
3
+ ATOM 3 C THR A 1 1.367 -11.411 2.678 1.00 0.00 C
4
+ ATOM 4 O THR A 1 1.869 -10.551 3.402 1.00 0.00 O
5
+ ATOM 5 CB THR A 1 -0.700 -12.178 3.867 1.00 0.00 C
6
+ ATOM 6 OG1 THR A 1 -1.272 -13.221 4.635 1.00 0.00 O
7
+ ATOM 7 CG2 THR A 1 -1.712 -11.773 2.817 1.00 0.00 C
8
+ ATOM 8 H1 THR A 1 2.413 -13.382 3.987 1.00 0.00 H
9
+ ATOM 9 H2 THR A 1 1.005 -14.155 4.590 1.00 0.00 H
10
+ ATOM 10 H3 THR A 1 1.450 -12.602 5.170 1.00 0.00 H
11
+ ATOM 11 HA THR A 1 0.471 -13.343 2.501 1.00 0.00 H
12
+ ATOM 12 HB THR A 1 -0.539 -11.328 4.516 1.00 0.00 H
13
+ ATOM 13 HG1 THR A 1 -2.047 -12.893 5.097 1.00 0.00 H
14
+ ATOM 14 HG21 THR A 1 -2.555 -11.295 3.294 1.00 0.00 H
15
+ ATOM 15 HG22 THR A 1 -2.050 -12.650 2.285 1.00 0.00 H
16
+ ATOM 16 HG23 THR A 1 -1.254 -11.085 2.122 1.00 0.00 H
17
+ ATOM 17 N THR A 2 1.418 -11.358 1.351 1.00 0.00 N
18
+ ATOM 18 CA THR A 2 2.082 -10.263 0.654 1.00 0.00 C
19
+ ATOM 19 C THR A 2 1.139 -9.075 0.483 1.00 0.00 C
20
+ ATOM 20 O THR A 2 0.022 -9.224 -0.010 1.00 0.00 O
21
+ ATOM 21 CB THR A 2 2.585 -10.730 -0.713 1.00 0.00 C
22
+ ATOM 22 OG1 THR A 2 3.136 -12.031 -0.625 1.00 0.00 O
23
+ ATOM 23 CG2 THR A 2 3.642 -9.822 -1.304 1.00 0.00 C
24
+ ATOM 24 H THR A 2 0.999 -12.073 0.828 1.00 0.00 H
25
+ ATOM 25 HA THR A 2 2.925 -9.954 1.251 1.00 0.00 H
26
+ ATOM 26 HB THR A 2 1.752 -10.760 -1.400 1.00 0.00 H
27
+ ATOM 27 HG1 THR A 2 2.440 -12.663 -0.433 1.00 0.00 H
28
+ ATOM 28 HG21 THR A 2 3.749 -8.943 -0.685 1.00 0.00 H
29
+ ATOM 29 HG22 THR A 2 3.345 -9.526 -2.300 1.00 0.00 H
30
+ ATOM 30 HG23 THR A 2 4.584 -10.348 -1.350 1.00 0.00 H
31
+ ATOM 31 N TYR A 3 1.599 -7.897 0.892 1.00 0.00 N
32
+ ATOM 32 CA TYR A 3 0.794 -6.685 0.782 1.00 0.00 C
33
+ ATOM 33 C TYR A 3 1.503 -5.636 -0.071 1.00 0.00 C
34
+ ATOM 34 O TYR A 3 2.607 -5.201 0.253 1.00 0.00 O
35
+ ATOM 35 CB TYR A 3 0.493 -6.117 2.172 1.00 0.00 C
36
+ ATOM 36 CG TYR A 3 -0.954 -6.273 2.587 1.00 0.00 C
37
+ ATOM 37 CD1 TYR A 3 -1.396 -7.430 3.219 1.00 0.00 C
38
+ ATOM 38 CD2 TYR A 3 -1.878 -5.263 2.345 1.00 0.00 C
39
+ ATOM 39 CE1 TYR A 3 -2.718 -7.574 3.597 1.00 0.00 C
40
+ ATOM 40 CE2 TYR A 3 -3.200 -5.402 2.719 1.00 0.00 C
41
+ ATOM 41 CZ TYR A 3 -3.615 -6.558 3.345 1.00 0.00 C
42
+ ATOM 42 OH TYR A 3 -4.932 -6.699 3.717 1.00 0.00 O
43
+ ATOM 43 H TYR A 3 2.499 -7.840 1.277 1.00 0.00 H
44
+ ATOM 44 HA TYR A 3 -0.137 -6.950 0.302 1.00 0.00 H
45
+ ATOM 45 HB2 TYR A 3 1.104 -6.627 2.902 1.00 0.00 H
46
+ ATOM 46 HB3 TYR A 3 0.731 -5.063 2.183 1.00 0.00 H
47
+ ATOM 47 HD1 TYR A 3 -0.691 -8.224 3.416 1.00 0.00 H
48
+ ATOM 48 HD2 TYR A 3 -1.551 -4.359 1.855 1.00 0.00 H
49
+ ATOM 49 HE1 TYR A 3 -3.043 -8.480 4.086 1.00 0.00 H
50
+ ATOM 50 HE2 TYR A 3 -3.902 -4.606 2.523 1.00 0.00 H
51
+ ATOM 51 HH TYR A 3 -5.100 -6.176 4.504 1.00 0.00 H
52
+ ATOM 52 N LYS A 4 0.857 -5.232 -1.162 1.00 0.00 N
53
+ ATOM 53 CA LYS A 4 1.426 -4.232 -2.060 1.00 0.00 C
54
+ ATOM 54 C LYS A 4 0.771 -2.873 -1.839 1.00 0.00 C
55
+ ATOM 55 O LYS A 4 -0.317 -2.784 -1.267 1.00 0.00 O
56
+ ATOM 56 CB LYS A 4 1.255 -4.664 -3.517 1.00 0.00 C
57
+ ATOM 57 CG LYS A 4 2.430 -4.288 -4.404 1.00 0.00 C
58
+ ATOM 58 CD LYS A 4 2.085 -4.429 -5.879 1.00 0.00 C
59
+ ATOM 59 CE LYS A 4 2.764 -5.641 -6.497 1.00 0.00 C
60
+ ATOM 60 NZ LYS A 4 2.062 -6.908 -6.151 1.00 0.00 N
61
+ ATOM 61 H LYS A 4 -0.022 -5.615 -1.367 1.00 0.00 H
62
+ ATOM 62 HA LYS A 4 2.480 -4.149 -1.839 1.00 0.00 H
63
+ ATOM 63 HB2 LYS A 4 1.135 -5.737 -3.551 1.00 0.00 H
64
+ ATOM 64 HB3 LYS A 4 0.367 -4.198 -3.917 1.00 0.00 H
65
+ ATOM 65 HG2 LYS A 4 2.703 -3.262 -4.207 1.00 0.00 H
66
+ ATOM 66 HG3 LYS A 4 3.264 -4.935 -4.174 1.00 0.00 H
67
+ ATOM 67 HD2 LYS A 4 1.016 -4.538 -5.981 1.00 0.00 H
68
+ ATOM 68 HD3 LYS A 4 2.410 -3.541 -6.401 1.00 0.00 H
69
+ ATOM 69 HE2 LYS A 4 2.771 -5.526 -7.571 1.00 0.00 H
70
+ ATOM 70 HE3 LYS A 4 3.781 -5.691 -6.135 1.00 0.00 H
71
+ ATOM 71 HZ1 LYS A 4 2.487 -7.331 -5.301 1.00 0.00 H
72
+ ATOM 72 HZ2 LYS A 4 2.139 -7.584 -6.938 1.00 0.00 H
73
+ ATOM 73 HZ3 LYS A 4 1.057 -6.721 -5.967 1.00 0.00 H
74
+ ATOM 74 N LEU A 5 1.436 -1.813 -2.289 1.00 0.00 N
75
+ ATOM 75 CA LEU A 5 0.910 -0.463 -2.131 1.00 0.00 C
76
+ ATOM 76 C LEU A 5 1.141 0.377 -3.381 1.00 0.00 C
77
+ ATOM 77 O LEU A 5 2.243 0.402 -3.930 1.00 0.00 O
78
+ ATOM 78 CB LEU A 5 1.559 0.227 -0.929 1.00 0.00 C
79
+ ATOM 79 CG LEU A 5 0.583 0.726 0.138 1.00 0.00 C
80
+ ATOM 80 CD1 LEU A 5 1.339 1.229 1.358 1.00 0.00 C
81
+ ATOM 81 CD2 LEU A 5 -0.309 1.821 -0.428 1.00 0.00 C
82
+ ATOM 82 H LEU A 5 2.299 -1.943 -2.734 1.00 0.00 H
83
+ ATOM 83 HA LEU A 5 -0.151 -0.542 -1.956 1.00 0.00 H
84
+ ATOM 84 HB2 LEU A 5 2.243 -0.470 -0.467 1.00 0.00 H
85
+ ATOM 85 HB3 LEU A 5 2.124 1.075 -1.292 1.00 0.00 H
86
+ ATOM 86 HG LEU A 5 -0.048 -0.093 0.451 1.00 0.00 H
87
+ ATOM 87 HD11 LEU A 5 0.713 1.134 2.232 1.00 0.00 H
88
+ ATOM 88 HD12 LEU A 5 1.603 2.267 1.215 1.00 0.00 H
89
+ ATOM 89 HD13 LEU A 5 2.237 0.645 1.491 1.00 0.00 H
90
+ ATOM 90 HD21 LEU A 5 0.077 2.787 -0.136 1.00 0.00 H
91
+ ATOM 91 HD22 LEU A 5 -1.311 1.704 -0.043 1.00 0.00 H
92
+ ATOM 92 HD23 LEU A 5 -0.326 1.751 -1.505 1.00 0.00 H
93
+ ATOM 93 N ILE A 6 0.100 1.080 -3.812 1.00 0.00 N
94
+ ATOM 94 CA ILE A 6 0.195 1.944 -4.982 1.00 0.00 C
95
+ ATOM 95 C ILE A 6 -0.576 3.241 -4.756 1.00 0.00 C
96
+ ATOM 96 O ILE A 6 -1.807 3.252 -4.768 1.00 0.00 O
97
+ ATOM 97 CB ILE A 6 -0.322 1.258 -6.268 1.00 0.00 C
98
+ ATOM 98 CG1 ILE A 6 -0.191 -0.264 -6.163 1.00 0.00 C
99
+ ATOM 99 CG2 ILE A 6 0.440 1.774 -7.480 1.00 0.00 C
100
+ ATOM 100 CD1 ILE A 6 -0.726 -1.001 -7.372 1.00 0.00 C
101
+ ATOM 101 H ILE A 6 -0.745 1.031 -3.320 1.00 0.00 H
102
+ ATOM 102 HA ILE A 6 1.234 2.181 -5.119 1.00 0.00 H
103
+ ATOM 103 HB ILE A 6 -1.361 1.517 -6.394 1.00 0.00 H
104
+ ATOM 104 HG12 ILE A 6 0.851 -0.524 -6.052 1.00 0.00 H
105
+ ATOM 105 HG13 ILE A 6 -0.737 -0.606 -5.296 1.00 0.00 H
106
+ ATOM 106 HG21 ILE A 6 -0.123 2.569 -7.947 1.00 0.00 H
107
+ ATOM 107 HG22 ILE A 6 0.580 0.970 -8.186 1.00 0.00 H
108
+ ATOM 108 HG23 ILE A 6 1.403 2.151 -7.168 1.00 0.00 H
109
+ ATOM 109 HD11 ILE A 6 -1.388 -0.351 -7.925 1.00 0.00 H
110
+ ATOM 110 HD12 ILE A 6 -1.268 -1.877 -7.049 1.00 0.00 H
111
+ ATOM 111 HD13 ILE A 6 0.097 -1.300 -8.004 1.00 0.00 H
112
+ ATOM 112 N LEU A 7 0.149 4.334 -4.534 1.00 0.00 N
113
+ ATOM 113 CA LEU A 7 -0.487 5.625 -4.288 1.00 0.00 C
114
+ ATOM 114 C LEU A 7 -0.337 6.565 -5.477 1.00 0.00 C
115
+ ATOM 115 O LEU A 7 0.731 6.659 -6.074 1.00 0.00 O
116
+ ATOM 116 CB LEU A 7 0.096 6.274 -3.031 1.00 0.00 C
117
+ ATOM 117 CG LEU A 7 0.262 5.333 -1.836 1.00 0.00 C
118
+ ATOM 118 CD1 LEU A 7 1.686 4.801 -1.768 1.00 0.00 C
119
+ ATOM 119 CD2 LEU A 7 -0.106 6.043 -0.542 1.00 0.00 C
120
+ ATOM 120 H LEU A 7 1.126 4.269 -4.523 1.00 0.00 H
121
+ ATOM 121 HA LEU A 7 -1.533 5.446 -4.130 1.00 0.00 H
122
+ ATOM 122 HB2 LEU A 7 1.067 6.684 -3.280 1.00 0.00 H
123
+ ATOM 123 HB3 LEU A 7 -0.558 7.085 -2.735 1.00 0.00 H
124
+ ATOM 124 HG LEU A 7 -0.402 4.490 -1.956 1.00 0.00 H
125
+ ATOM 125 HD11 LEU A 7 2.016 4.530 -2.759 1.00 0.00 H
126
+ ATOM 126 HD12 LEU A 7 1.714 3.932 -1.129 1.00 0.00 H
127
+ ATOM 127 HD13 LEU A 7 2.336 5.564 -1.367 1.00 0.00 H
128
+ ATOM 128 HD21 LEU A 7 0.561 5.727 0.247 1.00 0.00 H
129
+ ATOM 129 HD22 LEU A 7 -1.123 5.798 -0.273 1.00 0.00 H
130
+ ATOM 130 HD23 LEU A 7 -0.019 7.112 -0.679 1.00 0.00 H
131
+ ATOM 131 N ASN A 8 -1.419 7.262 -5.814 1.00 0.00 N
132
+ ATOM 132 CA ASN A 8 -1.404 8.201 -6.930 1.00 0.00 C
133
+ ATOM 133 C ASN A 8 -1.821 9.595 -6.472 1.00 0.00 C
134
+ ATOM 134 O ASN A 8 -2.955 9.802 -6.039 1.00 0.00 O
135
+ ATOM 135 CB ASN A 8 -2.334 7.717 -8.044 1.00 0.00 C
136
+ ATOM 136 CG ASN A 8 -2.053 8.397 -9.369 1.00 0.00 C
137
+ ATOM 137 OD1 ASN A 8 -1.751 9.590 -9.415 1.00 0.00 O
138
+ ATOM 138 ND2 ASN A 8 -2.154 7.641 -10.455 1.00 0.00 N
139
+ ATOM 139 H ASN A 8 -2.246 7.146 -5.297 1.00 0.00 H
140
+ ATOM 140 HA ASN A 8 -0.395 8.247 -7.311 1.00 0.00 H
141
+ ATOM 141 HB2 ASN A 8 -2.206 6.651 -8.173 1.00 0.00 H
142
+ ATOM 142 HB3 ASN A 8 -3.357 7.923 -7.763 1.00 0.00 H
143
+ ATOM 143 HD21 ASN A 8 -2.399 6.699 -10.343 1.00 0.00 H
144
+ ATOM 144 HD22 ASN A 8 -1.978 8.056 -11.325 1.00 0.00 H
145
+ ATOM 145 N LEU A 9 -0.898 10.547 -6.567 1.00 0.00 N
146
+ ATOM 146 CA LEU A 9 -1.169 11.912 -6.159 1.00 0.00 C
147
+ ATOM 147 C LEU A 9 -0.245 12.892 -6.880 1.00 0.00 C
148
+ ATOM 148 O LEU A 9 -0.706 13.810 -7.556 1.00 0.00 O
149
+ ATOM 149 CB LEU A 9 -1.006 12.063 -4.645 1.00 0.00 C
150
+ ATOM 150 CG LEU A 9 -2.210 11.600 -3.822 1.00 0.00 C
151
+ ATOM 151 CD1 LEU A 9 -1.887 10.308 -3.085 1.00 0.00 C
152
+ ATOM 152 CD2 LEU A 9 -2.640 12.681 -2.842 1.00 0.00 C
153
+ ATOM 153 H LEU A 9 -0.010 10.311 -6.916 1.00 0.00 H
154
+ ATOM 154 HA LEU A 9 -2.192 12.145 -6.425 1.00 0.00 H
155
+ ATOM 155 HB2 LEU A 9 -0.139 11.488 -4.342 1.00 0.00 H
156
+ ATOM 156 HB3 LEU A 9 -0.826 13.110 -4.423 1.00 0.00 H
157
+ ATOM 157 HG LEU A 9 -3.035 11.398 -4.488 1.00 0.00 H
158
+ ATOM 158 HD11 LEU A 9 -2.188 9.465 -3.688 1.00 0.00 H
159
+ ATOM 159 HD12 LEU A 9 -2.417 10.288 -2.145 1.00 0.00 H
160
+ ATOM 160 HD13 LEU A 9 -0.824 10.256 -2.900 1.00 0.00 H
161
+ ATOM 161 HD21 LEU A 9 -3.017 12.213 -1.940 1.00 0.00 H
162
+ ATOM 162 HD22 LEU A 9 -3.415 13.286 -3.291 1.00 0.00 H
163
+ ATOM 163 HD23 LEU A 9 -1.791 13.297 -2.596 1.00 0.00 H
164
+ ATOM 164 N LYS A 10 1.059 12.686 -6.731 1.00 0.00 N
165
+ ATOM 165 CA LYS A 10 2.046 13.552 -7.369 1.00 0.00 C
166
+ ATOM 166 C LYS A 10 2.174 13.222 -8.854 1.00 0.00 C
167
+ ATOM 167 O LYS A 10 1.333 12.524 -9.419 1.00 0.00 O
168
+ ATOM 168 CB LYS A 10 3.404 13.407 -6.682 1.00 0.00 C
169
+ ATOM 169 CG LYS A 10 3.325 13.461 -5.164 1.00 0.00 C
170
+ ATOM 170 CD LYS A 10 3.197 14.891 -4.664 1.00 0.00 C
171
+ ATOM 171 CE LYS A 10 4.546 15.466 -4.265 1.00 0.00 C
172
+ ATOM 172 NZ LYS A 10 4.405 16.630 -3.347 1.00 0.00 N
173
+ ATOM 173 H LYS A 10 1.365 11.935 -6.180 1.00 0.00 H
174
+ ATOM 174 HA LYS A 10 1.709 14.570 -7.266 1.00 0.00 H
175
+ ATOM 175 HB2 LYS A 10 3.837 12.454 -6.963 1.00 0.00 H
176
+ ATOM 176 HB3 LYS A 10 4.053 14.203 -7.015 1.00 0.00 H
177
+ ATOM 177 HG2 LYS A 10 2.464 12.900 -4.837 1.00 0.00 H
178
+ ATOM 178 HG3 LYS A 10 4.223 13.023 -4.752 1.00 0.00 H
179
+ ATOM 179 HD2 LYS A 10 2.778 15.499 -5.450 1.00 0.00 H
180
+ ATOM 180 HD3 LYS A 10 2.540 14.906 -3.807 1.00 0.00 H
181
+ ATOM 181 HE2 LYS A 10 5.119 14.690 -3.768 1.00 0.00 H
182
+ ATOM 182 HE3 LYS A 10 5.068 15.780 -5.157 1.00 0.00 H
183
+ ATOM 183 HZ1 LYS A 10 4.067 17.453 -3.871 1.00 0.00 H
184
+ ATOM 184 HZ2 LYS A 10 5.325 16.853 -2.914 1.00 0.00 H
185
+ ATOM 185 HZ3 LYS A 10 3.725 16.407 -2.591 1.00 0.00 H
186
+ ATOM 186 N GLN A 11 3.228 13.737 -9.485 1.00 0.00 N
187
+ ATOM 187 CA GLN A 11 3.464 13.488 -10.904 1.00 0.00 C
188
+ ATOM 188 C GLN A 11 3.440 11.994 -11.214 1.00 0.00 C
189
+ ATOM 189 O GLN A 11 3.063 11.585 -12.312 1.00 0.00 O
190
+ ATOM 190 CB GLN A 11 4.804 14.093 -11.331 1.00 0.00 C
191
+ ATOM 191 CG GLN A 11 5.951 13.736 -10.400 1.00 0.00 C
192
+ ATOM 192 CD GLN A 11 6.917 12.733 -11.014 1.00 0.00 C
193
+ ATOM 193 OE1 GLN A 11 7.277 11.737 -10.393 1.00 0.00 O
194
+ ATOM 194 NE2 GLN A 11 7.338 13.010 -12.246 1.00 0.00 N
195
+ ATOM 195 H GLN A 11 3.864 14.289 -8.984 1.00 0.00 H
196
+ ATOM 196 HA GLN A 11 2.673 13.971 -11.458 1.00 0.00 H
197
+ ATOM 197 HB2 GLN A 11 5.048 13.734 -12.323 1.00 0.00 H
198
+ ATOM 198 HB3 GLN A 11 4.714 15.170 -11.357 1.00 0.00 H
199
+ ATOM 199 HG2 GLN A 11 6.497 14.629 -10.155 1.00 0.00 H
200
+ ATOM 200 HG3 GLN A 11 5.544 13.303 -9.495 1.00 0.00 H
201
+ ATOM 201 HE21 GLN A 11 7.009 13.823 -12.681 1.00 0.00 H
202
+ ATOM 202 HE22 GLN A 11 7.962 12.383 -12.668 1.00 0.00 H
203
+ ATOM 203 N ALA A 12 3.839 11.194 -10.236 1.00 0.00 N
204
+ ATOM 204 CA ALA A 12 3.860 9.749 -10.396 1.00 0.00 C
205
+ ATOM 205 C ALA A 12 3.282 9.059 -9.166 1.00 0.00 C
206
+ ATOM 206 O ALA A 12 3.140 9.674 -8.109 1.00 0.00 O
207
+ ATOM 207 CB ALA A 12 5.279 9.266 -10.656 1.00 0.00 C
208
+ ATOM 208 H ALA A 12 4.126 11.579 -9.382 1.00 0.00 H
209
+ ATOM 209 HA ALA A 12 3.256 9.498 -11.256 1.00 0.00 H
210
+ ATOM 210 HB1 ALA A 12 5.472 9.269 -11.720 1.00 0.00 H
211
+ ATOM 211 HB2 ALA A 12 5.394 8.263 -10.272 1.00 0.00 H
212
+ ATOM 212 HB3 ALA A 12 5.980 9.924 -10.162 1.00 0.00 H
213
+ ATOM 213 N LYS A 13 2.946 7.782 -9.309 1.00 0.00 N
214
+ ATOM 214 CA LYS A 13 2.380 7.016 -8.204 1.00 0.00 C
215
+ ATOM 215 C LYS A 13 3.480 6.365 -7.370 1.00 0.00 C
216
+ ATOM 216 O LYS A 13 4.624 6.258 -7.813 1.00 0.00 O
217
+ ATOM 217 CB LYS A 13 1.420 5.946 -8.731 1.00 0.00 C
218
+ ATOM 218 CG LYS A 13 1.983 5.137 -9.888 1.00 0.00 C
219
+ ATOM 219 CD LYS A 13 1.535 5.696 -11.229 1.00 0.00 C
220
+ ATOM 220 CE LYS A 13 1.067 4.595 -12.165 1.00 0.00 C
221
+ ATOM 221 NZ LYS A 13 1.139 5.011 -13.594 1.00 0.00 N
222
+ ATOM 222 H LYS A 13 3.081 7.345 -10.175 1.00 0.00 H
223
+ ATOM 223 HA LYS A 13 1.831 7.702 -7.579 1.00 0.00 H
224
+ ATOM 224 HB2 LYS A 13 1.183 5.266 -7.925 1.00 0.00 H
225
+ ATOM 225 HB3 LYS A 13 0.512 6.427 -9.063 1.00 0.00 H
226
+ ATOM 226 HG2 LYS A 13 3.061 5.162 -9.841 1.00 0.00 H
227
+ ATOM 227 HG3 LYS A 13 1.640 4.116 -9.800 1.00 0.00 H
228
+ ATOM 228 HD2 LYS A 13 0.722 6.387 -11.068 1.00 0.00 H
229
+ ATOM 229 HD3 LYS A 13 2.365 6.216 -11.686 1.00 0.00 H
230
+ ATOM 230 HE2 LYS A 13 1.693 3.726 -12.021 1.00 0.00 H
231
+ ATOM 231 HE3 LYS A 13 0.045 4.345 -11.923 1.00 0.00 H
232
+ ATOM 232 HZ1 LYS A 13 2.018 4.660 -14.025 1.00 0.00 H
233
+ ATOM 233 HZ2 LYS A 13 1.120 6.048 -13.665 1.00 0.00 H
234
+ ATOM 234 HZ3 LYS A 13 0.329 4.625 -14.120 1.00 0.00 H
235
+ ATOM 235 N GLU A 14 3.130 5.930 -6.161 1.00 0.00 N
236
+ ATOM 236 CA GLU A 14 4.096 5.290 -5.277 1.00 0.00 C
237
+ ATOM 237 C GLU A 14 3.977 3.774 -5.355 1.00 0.00 C
238
+ ATOM 238 O GLU A 14 2.948 3.245 -5.774 1.00 0.00 O
239
+ ATOM 239 CB GLU A 14 3.893 5.758 -3.835 1.00 0.00 C
240
+ ATOM 240 CG GLU A 14 4.815 6.896 -3.429 1.00 0.00 C
241
+ ATOM 241 CD GLU A 14 4.120 7.931 -2.566 1.00 0.00 C
242
+ ATOM 242 OE1 GLU A 14 3.086 7.594 -1.952 1.00 0.00 O
243
+ ATOM 243 OE2 GLU A 14 4.611 9.078 -2.504 1.00 0.00 O
244
+ ATOM 244 H GLU A 14 2.199 6.039 -5.859 1.00 0.00 H
245
+ ATOM 245 HA GLU A 14 5.084 5.578 -5.603 1.00 0.00 H
246
+ ATOM 246 HB2 GLU A 14 2.871 6.094 -3.719 1.00 0.00 H
247
+ ATOM 247 HB3 GLU A 14 4.070 4.924 -3.167 1.00 0.00 H
248
+ ATOM 248 HG2 GLU A 14 5.647 6.487 -2.875 1.00 0.00 H
249
+ ATOM 249 HG3 GLU A 14 5.182 7.381 -4.323 1.00 0.00 H
250
+ ATOM 250 N GLU A 15 5.036 3.079 -4.950 1.00 0.00 N
251
+ ATOM 251 CA GLU A 15 5.050 1.621 -4.975 1.00 0.00 C
252
+ ATOM 252 C GLU A 15 5.851 1.064 -3.802 1.00 0.00 C
253
+ ATOM 253 O GLU A 15 6.899 1.599 -3.444 1.00 0.00 O
254
+ ATOM 254 CB GLU A 15 5.641 1.119 -6.295 1.00 0.00 C
255
+ ATOM 255 CG GLU A 15 4.591 0.776 -7.339 1.00 0.00 C
256
+ ATOM 256 CD GLU A 15 4.500 1.816 -8.439 1.00 0.00 C
257
+ ATOM 257 OE1 GLU A 15 3.993 2.924 -8.167 1.00 0.00 O
258
+ ATOM 258 OE2 GLU A 15 4.935 1.521 -9.572 1.00 0.00 O
259
+ ATOM 259 H GLU A 15 5.827 3.559 -4.628 1.00 0.00 H
260
+ ATOM 260 HA GLU A 15 4.031 1.278 -4.895 1.00 0.00 H
261
+ ATOM 261 HB2 GLU A 15 6.285 1.884 -6.702 1.00 0.00 H
262
+ ATOM 262 HB3 GLU A 15 6.227 0.232 -6.101 1.00 0.00 H
263
+ ATOM 263 HG2 GLU A 15 4.842 -0.175 -7.785 1.00 0.00 H
264
+ ATOM 264 HG3 GLU A 15 3.629 0.702 -6.854 1.00 0.00 H
265
+ ATOM 265 N ALA A 16 5.348 -0.012 -3.206 1.00 0.00 N
266
+ ATOM 266 CA ALA A 16 6.018 -0.639 -2.073 1.00 0.00 C
267
+ ATOM 267 C ALA A 16 5.533 -2.070 -1.869 1.00 0.00 C
268
+ ATOM 268 O ALA A 16 4.361 -2.378 -2.091 1.00 0.00 O
269
+ ATOM 269 CB ALA A 16 5.797 0.179 -0.810 1.00 0.00 C
270
+ ATOM 270 H ALA A 16 4.507 -0.394 -3.537 1.00 0.00 H
271
+ ATOM 271 HA ALA A 16 7.078 -0.656 -2.282 1.00 0.00 H
272
+ ATOM 272 HB1 ALA A 16 5.763 -0.479 0.045 1.00 0.00 H
273
+ ATOM 273 HB2 ALA A 16 4.863 0.715 -0.889 1.00 0.00 H
274
+ ATOM 274 HB3 ALA A 16 6.607 0.883 -0.690 1.00 0.00 H
275
+ ATOM 275 N ILE A 17 6.442 -2.943 -1.444 1.00 0.00 N
276
+ ATOM 276 CA ILE A 17 6.107 -4.343 -1.208 1.00 0.00 C
277
+ ATOM 277 C ILE A 17 6.350 -4.727 0.247 1.00 0.00 C
278
+ ATOM 278 O ILE A 17 7.465 -4.606 0.754 1.00 0.00 O
279
+ ATOM 279 CB ILE A 17 6.924 -5.283 -2.116 1.00 0.00 C
280
+ ATOM 280 CG1 ILE A 17 8.379 -4.816 -2.206 1.00 0.00 C
281
+ ATOM 281 CG2 ILE A 17 6.297 -5.355 -3.501 1.00 0.00 C
282
+ ATOM 282 CD1 ILE A 17 9.366 -5.946 -2.391 1.00 0.00 C
283
+ ATOM 283 H ILE A 17 7.358 -2.637 -1.284 1.00 0.00 H
284
+ ATOM 284 HA ILE A 17 5.060 -4.478 -1.435 1.00 0.00 H
285
+ ATOM 285 HB ILE A 17 6.898 -6.273 -1.686 1.00 0.00 H
286
+ ATOM 286 HG12 ILE A 17 8.483 -4.144 -3.045 1.00 0.00 H
287
+ ATOM 287 HG13 ILE A 17 8.638 -4.293 -1.297 1.00 0.00 H
288
+ ATOM 288 HG21 ILE A 17 5.621 -6.196 -3.546 1.00 0.00 H
289
+ ATOM 289 HG22 ILE A 17 7.074 -5.478 -4.242 1.00 0.00 H
290
+ ATOM 290 HG23 ILE A 17 5.753 -4.445 -3.698 1.00 0.00 H
291
+ ATOM 291 HD11 ILE A 17 9.548 -6.096 -3.446 1.00 0.00 H
292
+ ATOM 292 HD12 ILE A 17 8.961 -6.852 -1.965 1.00 0.00 H
293
+ ATOM 293 HD13 ILE A 17 10.294 -5.699 -1.898 1.00 0.00 H
294
+ ATOM 294 N LYS A 18 5.298 -5.190 0.913 1.00 0.00 N
295
+ ATOM 295 CA LYS A 18 5.394 -5.592 2.309 1.00 0.00 C
296
+ ATOM 296 C LYS A 18 4.535 -6.820 2.585 1.00 0.00 C
297
+ ATOM 297 O LYS A 18 3.307 -6.763 2.510 1.00 0.00 O
298
+ ATOM 298 CB LYS A 18 4.967 -4.442 3.222 1.00 0.00 C
299
+ ATOM 299 CG LYS A 18 5.823 -4.305 4.468 1.00 0.00 C
300
+ ATOM 300 CD LYS A 18 7.229 -3.835 4.127 1.00 0.00 C
301
+ ATOM 301 CE LYS A 18 7.570 -2.531 4.831 1.00 0.00 C
302
+ ATOM 302 NZ LYS A 18 7.271 -1.345 3.983 1.00 0.00 N
303
+ ATOM 303 H LYS A 18 4.437 -5.262 0.455 1.00 0.00 H
304
+ ATOM 304 HA LYS A 18 6.425 -5.836 2.514 1.00 0.00 H
305
+ ATOM 305 HB2 LYS A 18 5.030 -3.518 2.666 1.00 0.00 H
306
+ ATOM 306 HB3 LYS A 18 3.943 -4.599 3.528 1.00 0.00 H
307
+ ATOM 307 HG2 LYS A 18 5.363 -3.588 5.132 1.00 0.00 H
308
+ ATOM 308 HG3 LYS A 18 5.882 -5.265 4.959 1.00 0.00 H
309
+ ATOM 309 HD2 LYS A 18 7.934 -4.593 4.433 1.00 0.00 H
310
+ ATOM 310 HD3 LYS A 18 7.298 -3.686 3.059 1.00 0.00 H
311
+ ATOM 311 HE2 LYS A 18 6.992 -2.466 5.741 1.00 0.00 H
312
+ ATOM 312 HE3 LYS A 18 8.623 -2.533 5.074 1.00 0.00 H
313
+ ATOM 313 HZ1 LYS A 18 6.589 -1.599 3.240 1.00 0.00 H
314
+ ATOM 314 HZ2 LYS A 18 8.143 -0.996 3.535 1.00 0.00 H
315
+ ATOM 315 HZ3 LYS A 18 6.866 -0.583 4.563 1.00 0.00 H
316
+ ATOM 316 N GLU A 19 5.190 -7.928 2.909 1.00 0.00 N
317
+ ATOM 317 CA GLU A 19 4.495 -9.170 3.204 1.00 0.00 C
318
+ ATOM 318 C GLU A 19 4.570 -9.477 4.693 1.00 0.00 C
319
+ ATOM 319 O GLU A 19 5.612 -9.887 5.205 1.00 0.00 O
320
+ ATOM 320 CB GLU A 19 5.100 -10.323 2.400 1.00 0.00 C
321
+ ATOM 321 CG GLU A 19 6.605 -10.456 2.568 1.00 0.00 C
322
+ ATOM 322 CD GLU A 19 7.371 -10.044 1.325 1.00 0.00 C
323
+ ATOM 323 OE1 GLU A 19 7.105 -8.941 0.802 1.00 0.00 O
324
+ ATOM 324 OE2 GLU A 19 8.237 -10.823 0.874 1.00 0.00 O
325
+ ATOM 325 H GLU A 19 6.162 -7.907 2.958 1.00 0.00 H
326
+ ATOM 326 HA GLU A 19 3.460 -9.048 2.924 1.00 0.00 H
327
+ ATOM 327 HB2 GLU A 19 4.641 -11.248 2.717 1.00 0.00 H
328
+ ATOM 328 HB3 GLU A 19 4.889 -10.166 1.353 1.00 0.00 H
329
+ ATOM 329 HG2 GLU A 19 6.921 -9.830 3.389 1.00 0.00 H
330
+ ATOM 330 HG3 GLU A 19 6.840 -11.487 2.792 1.00 0.00 H
331
+ ATOM 331 N LEU A 20 3.457 -9.272 5.381 1.00 0.00 N
332
+ ATOM 332 CA LEU A 20 3.383 -9.519 6.815 1.00 0.00 C
333
+ ATOM 333 C LEU A 20 2.781 -10.891 7.102 1.00 0.00 C
334
+ ATOM 334 O LEU A 20 2.472 -11.649 6.183 1.00 0.00 O
335
+ ATOM 335 CB LEU A 20 2.552 -8.430 7.497 1.00 0.00 C
336
+ ATOM 336 CG LEU A 20 3.291 -7.113 7.746 1.00 0.00 C
337
+ ATOM 337 CD1 LEU A 20 4.379 -7.302 8.791 1.00 0.00 C
338
+ ATOM 338 CD2 LEU A 20 3.882 -6.583 6.448 1.00 0.00 C
339
+ ATOM 339 H LEU A 20 2.667 -8.938 4.909 1.00 0.00 H
340
+ ATOM 340 HA LEU A 20 4.387 -9.490 7.208 1.00 0.00 H
341
+ ATOM 341 HB2 LEU A 20 1.690 -8.224 6.879 1.00 0.00 H
342
+ ATOM 342 HB3 LEU A 20 2.209 -8.809 8.448 1.00 0.00 H
343
+ ATOM 343 HG LEU A 20 2.591 -6.381 8.120 1.00 0.00 H
344
+ ATOM 344 HD11 LEU A 20 3.990 -7.045 9.765 1.00 0.00 H
345
+ ATOM 345 HD12 LEU A 20 5.217 -6.662 8.557 1.00 0.00 H
346
+ ATOM 346 HD13 LEU A 20 4.701 -8.333 8.791 1.00 0.00 H
347
+ ATOM 347 HD21 LEU A 20 4.885 -6.965 6.327 1.00 0.00 H
348
+ ATOM 348 HD22 LEU A 20 3.910 -5.503 6.481 1.00 0.00 H
349
+ ATOM 349 HD23 LEU A 20 3.271 -6.902 5.617 1.00 0.00 H
350
+ ATOM 350 N VAL A 21 2.620 -11.203 8.384 1.00 0.00 N
351
+ ATOM 351 CA VAL A 21 2.059 -12.484 8.795 1.00 0.00 C
352
+ ATOM 352 C VAL A 21 0.565 -12.556 8.492 1.00 0.00 C
353
+ ATOM 353 O VAL A 21 0.036 -13.624 8.188 1.00 0.00 O
354
+ ATOM 354 CB VAL A 21 2.279 -12.737 10.298 1.00 0.00 C
355
+ ATOM 355 CG1 VAL A 21 1.834 -14.143 10.677 1.00 0.00 C
356
+ ATOM 356 CG2 VAL A 21 3.739 -12.515 10.670 1.00 0.00 C
357
+ ATOM 357 H VAL A 21 2.888 -10.557 9.070 1.00 0.00 H
358
+ ATOM 358 HA VAL A 21 2.565 -13.262 8.242 1.00 0.00 H
359
+ ATOM 359 HB VAL A 21 1.678 -12.033 10.853 1.00 0.00 H
360
+ ATOM 360 HG11 VAL A 21 2.143 -14.837 9.909 1.00 0.00 H
361
+ ATOM 361 HG12 VAL A 21 0.759 -14.166 10.773 1.00 0.00 H
362
+ ATOM 362 HG13 VAL A 21 2.286 -14.422 11.617 1.00 0.00 H
363
+ ATOM 363 HG21 VAL A 21 4.224 -11.935 9.900 1.00 0.00 H
364
+ ATOM 364 HG22 VAL A 21 4.235 -13.470 10.768 1.00 0.00 H
365
+ ATOM 365 HG23 VAL A 21 3.794 -11.983 11.609 1.00 0.00 H
366
+ ATOM 366 N ASP A 22 -0.110 -11.414 8.579 1.00 0.00 N
367
+ ATOM 367 CA ASP A 22 -1.539 -11.353 8.318 1.00 0.00 C
368
+ ATOM 368 C ASP A 22 -1.870 -10.166 7.411 1.00 0.00 C
369
+ ATOM 369 O ASP A 22 -1.059 -9.774 6.572 1.00 0.00 O
370
+ ATOM 370 CB ASP A 22 -2.307 -11.259 9.641 1.00 0.00 C
371
+ ATOM 371 CG ASP A 22 -1.797 -12.241 10.679 1.00 0.00 C
372
+ ATOM 372 OD1 ASP A 22 -0.610 -12.144 11.054 1.00 0.00 O
373
+ ATOM 373 OD2 ASP A 22 -2.584 -13.106 11.116 1.00 0.00 O
374
+ ATOM 374 H ASP A 22 0.362 -10.594 8.827 1.00 0.00 H
375
+ ATOM 375 HA ASP A 22 -1.821 -12.263 7.811 1.00 0.00 H
376
+ ATOM 376 HB2 ASP A 22 -2.207 -10.260 10.039 1.00 0.00 H
377
+ ATOM 377 HB3 ASP A 22 -3.352 -11.467 9.459 1.00 0.00 H
378
+ ATOM 378 N ALA A 23 -3.061 -9.601 7.579 1.00 0.00 N
379
+ ATOM 379 CA ALA A 23 -3.492 -8.466 6.771 1.00 0.00 C
380
+ ATOM 380 C ALA A 23 -3.815 -7.248 7.635 1.00 0.00 C
381
+ ATOM 381 O ALA A 23 -4.168 -6.191 7.117 1.00 0.00 O
382
+ ATOM 382 CB ALA A 23 -4.702 -8.852 5.934 1.00 0.00 C
383
+ ATOM 383 H ALA A 23 -3.664 -9.957 8.259 1.00 0.00 H
384
+ ATOM 384 HA ALA A 23 -2.687 -8.213 6.096 1.00 0.00 H
385
+ ATOM 385 HB1 ALA A 23 -5.416 -9.375 6.554 1.00 0.00 H
386
+ ATOM 386 HB2 ALA A 23 -4.390 -9.494 5.124 1.00 0.00 H
387
+ ATOM 387 HB3 ALA A 23 -5.160 -7.960 5.531 1.00 0.00 H
388
+ ATOM 388 N GLY A 24 -3.688 -7.397 8.950 1.00 0.00 N
389
+ ATOM 389 CA GLY A 24 -3.969 -6.294 9.850 1.00 0.00 C
390
+ ATOM 390 C GLY A 24 -2.742 -5.447 10.106 1.00 0.00 C
391
+ ATOM 391 O GLY A 24 -2.699 -4.274 9.732 1.00 0.00 O
392
+ ATOM 392 H GLY A 24 -3.398 -8.255 9.311 1.00 0.00 H
393
+ ATOM 393 HA2 GLY A 24 -4.741 -5.674 9.417 1.00 0.00 H
394
+ ATOM 394 HA3 GLY A 24 -4.324 -6.690 10.790 1.00 0.00 H
395
+ ATOM 395 N THR A 25 -1.738 -6.044 10.738 1.00 0.00 N
396
+ ATOM 396 CA THR A 25 -0.495 -5.343 11.035 1.00 0.00 C
397
+ ATOM 397 C THR A 25 0.082 -4.724 9.765 1.00 0.00 C
398
+ ATOM 398 O THR A 25 0.707 -3.664 9.806 1.00 0.00 O
399
+ ATOM 399 CB THR A 25 0.521 -6.301 11.661 1.00 0.00 C
400
+ ATOM 400 OG1 THR A 25 -0.133 -7.284 12.438 1.00 0.00 O
401
+ ATOM 401 CG2 THR A 25 1.532 -5.606 12.544 1.00 0.00 C
402
+ ATOM 402 H THR A 25 -1.834 -6.982 11.004 1.00 0.00 H
403
+ ATOM 403 HA THR A 25 -0.716 -4.556 11.730 1.00 0.00 H
404
+ ATOM 404 HB THR A 25 1.063 -6.801 10.871 1.00 0.00 H
405
+ ATOM 405 HG1 THR A 25 -0.611 -6.856 13.157 1.00 0.00 H
406
+ ATOM 406 HG21 THR A 25 1.203 -5.654 13.573 1.00 0.00 H
407
+ ATOM 407 HG22 THR A 25 1.624 -4.572 12.247 1.00 0.00 H
408
+ ATOM 408 HG23 THR A 25 2.490 -6.095 12.449 1.00 0.00 H
409
+ ATOM 409 N ALA A 26 -0.145 -5.391 8.637 1.00 0.00 N
410
+ ATOM 410 CA ALA A 26 0.337 -4.907 7.352 1.00 0.00 C
411
+ ATOM 411 C ALA A 26 -0.583 -3.820 6.813 1.00 0.00 C
412
+ ATOM 412 O ALA A 26 -0.132 -2.882 6.156 1.00 0.00 O
413
+ ATOM 413 CB ALA A 26 0.445 -6.057 6.361 1.00 0.00 C
414
+ ATOM 414 H ALA A 26 -0.656 -6.225 8.667 1.00 0.00 H
415
+ ATOM 415 HA ALA A 26 1.324 -4.492 7.500 1.00 0.00 H
416
+ ATOM 416 HB1 ALA A 26 -0.199 -5.867 5.515 1.00 0.00 H
417
+ ATOM 417 HB2 ALA A 26 0.145 -6.976 6.842 1.00 0.00 H
418
+ ATOM 418 HB3 ALA A 26 1.467 -6.145 6.023 1.00 0.00 H
419
+ ATOM 419 N GLU A 27 -1.877 -3.947 7.101 1.00 0.00 N
420
+ ATOM 420 CA GLU A 27 -2.854 -2.963 6.643 1.00 0.00 C
421
+ ATOM 421 C GLU A 27 -2.688 -1.650 7.404 1.00 0.00 C
422
+ ATOM 422 O GLU A 27 -2.926 -0.571 6.863 1.00 0.00 O
423
+ ATOM 423 CB GLU A 27 -4.278 -3.502 6.815 1.00 0.00 C
424
+ ATOM 424 CG GLU A 27 -5.371 -2.469 6.579 1.00 0.00 C
425
+ ATOM 425 CD GLU A 27 -6.354 -2.383 7.732 1.00 0.00 C
426
+ ATOM 426 OE1 GLU A 27 -6.807 -3.447 8.204 1.00 0.00 O
427
+ ATOM 427 OE2 GLU A 27 -6.669 -1.254 8.160 1.00 0.00 O
428
+ ATOM 428 H GLU A 27 -2.181 -4.718 7.636 1.00 0.00 H
429
+ ATOM 429 HA GLU A 27 -2.672 -2.780 5.594 1.00 0.00 H
430
+ ATOM 430 HB2 GLU A 27 -4.428 -4.310 6.115 1.00 0.00 H
431
+ ATOM 431 HB3 GLU A 27 -4.386 -3.885 7.820 1.00 0.00 H
432
+ ATOM 432 HG2 GLU A 27 -4.914 -1.500 6.446 1.00 0.00 H
433
+ ATOM 433 HG3 GLU A 27 -5.912 -2.735 5.683 1.00 0.00 H
434
+ ATOM 434 N LYS A 28 -2.279 -1.754 8.663 1.00 0.00 N
435
+ ATOM 435 CA LYS A 28 -2.080 -0.577 9.503 1.00 0.00 C
436
+ ATOM 436 C LYS A 28 -0.768 0.121 9.164 1.00 0.00 C
437
+ ATOM 437 O LYS A 28 -0.740 1.328 8.924 1.00 0.00 O
438
+ ATOM 438 CB LYS A 28 -2.094 -0.973 10.979 1.00 0.00 C
439
+ ATOM 439 CG LYS A 28 -3.491 -1.063 11.569 1.00 0.00 C
440
+ ATOM 440 CD LYS A 28 -3.534 -0.512 12.981 1.00 0.00 C
441
+ ATOM 441 CE LYS A 28 -3.431 -1.622 14.015 1.00 0.00 C
442
+ ATOM 442 NZ LYS A 28 -4.324 -1.377 15.186 1.00 0.00 N
443
+ ATOM 443 H LYS A 28 -2.106 -2.641 9.035 1.00 0.00 H
444
+ ATOM 444 HA LYS A 28 -2.896 0.105 9.315 1.00 0.00 H
445
+ ATOM 445 HB2 LYS A 28 -1.618 -1.937 11.085 1.00 0.00 H
446
+ ATOM 446 HB3 LYS A 28 -1.533 -0.242 11.535 1.00 0.00 H
447
+ ATOM 447 HG2 LYS A 28 -4.170 -0.495 10.951 1.00 0.00 H
448
+ ATOM 448 HG3 LYS A 28 -3.798 -2.099 11.585 1.00 0.00 H
449
+ ATOM 449 HD2 LYS A 28 -2.707 0.168 13.115 1.00 0.00 H
450
+ ATOM 450 HD3 LYS A 28 -4.466 0.016 13.124 1.00 0.00 H
451
+ ATOM 451 HE2 LYS A 28 -3.710 -2.556 13.552 1.00 0.00 H
452
+ ATOM 452 HE3 LYS A 28 -2.410 -1.682 14.362 1.00 0.00 H
453
+ ATOM 453 HZ1 LYS A 28 -4.705 -2.280 15.537 1.00 0.00 H
454
+ ATOM 454 HZ2 LYS A 28 -5.116 -0.764 14.902 1.00 0.00 H
455
+ ATOM 455 HZ3 LYS A 28 -3.793 -0.916 15.944 1.00 0.00 H
456
+ ATOM 456 N TYR A 29 0.320 -0.645 9.145 1.00 0.00 N
457
+ ATOM 457 CA TYR A 29 1.637 -0.098 8.835 1.00 0.00 C
458
+ ATOM 458 C TYR A 29 1.620 0.638 7.498 1.00 0.00 C
459
+ ATOM 459 O TYR A 29 2.165 1.735 7.375 1.00 0.00 O
460
+ ATOM 460 CB TYR A 29 2.682 -1.216 8.805 1.00 0.00 C
461
+ ATOM 461 CG TYR A 29 3.941 -0.891 9.578 1.00 0.00 C
462
+ ATOM 462 CD1 TYR A 29 4.639 0.286 9.342 1.00 0.00 C
463
+ ATOM 463 CD2 TYR A 29 4.430 -1.763 10.542 1.00 0.00 C
464
+ ATOM 464 CE1 TYR A 29 5.790 0.585 10.046 1.00 0.00 C
465
+ ATOM 465 CE2 TYR A 29 5.580 -1.470 11.250 1.00 0.00 C
466
+ ATOM 466 CZ TYR A 29 6.256 -0.296 10.999 1.00 0.00 C
467
+ ATOM 467 OH TYR A 29 7.402 -0.001 11.702 1.00 0.00 O
468
+ ATOM 468 H TYR A 29 0.234 -1.601 9.345 1.00 0.00 H
469
+ ATOM 469 HA TYR A 29 1.896 0.604 9.615 1.00 0.00 H
470
+ ATOM 470 HB2 TYR A 29 2.252 -2.111 9.235 1.00 0.00 H
471
+ ATOM 471 HB3 TYR A 29 2.962 -1.412 7.777 1.00 0.00 H
472
+ ATOM 472 HD1 TYR A 29 4.272 0.975 8.596 1.00 0.00 H
473
+ ATOM 473 HD2 TYR A 29 3.898 -2.682 10.737 1.00 0.00 H
474
+ ATOM 474 HE1 TYR A 29 6.320 1.506 9.849 1.00 0.00 H
475
+ ATOM 475 HE2 TYR A 29 5.944 -2.161 11.997 1.00 0.00 H
476
+ ATOM 476 HH TYR A 29 8.062 0.356 11.104 1.00 0.00 H
477
+ ATOM 477 N PHE A 30 0.988 0.028 6.502 1.00 0.00 N
478
+ ATOM 478 CA PHE A 30 0.894 0.625 5.175 1.00 0.00 C
479
+ ATOM 479 C PHE A 30 0.044 1.890 5.214 1.00 0.00 C
480
+ ATOM 480 O PHE A 30 0.351 2.876 4.544 1.00 0.00 O
481
+ ATOM 481 CB PHE A 30 0.298 -0.381 4.182 1.00 0.00 C
482
+ ATOM 482 CG PHE A 30 1.308 -1.055 3.283 1.00 0.00 C
483
+ ATOM 483 CD1 PHE A 30 2.674 -0.933 3.505 1.00 0.00 C
484
+ ATOM 484 CD2 PHE A 30 0.879 -1.817 2.208 1.00 0.00 C
485
+ ATOM 485 CE1 PHE A 30 3.585 -1.554 2.674 1.00 0.00 C
486
+ ATOM 486 CE2 PHE A 30 1.787 -2.441 1.374 1.00 0.00 C
487
+ ATOM 487 CZ PHE A 30 3.141 -2.310 1.607 1.00 0.00 C
488
+ ATOM 488 H PHE A 30 0.572 -0.844 6.664 1.00 0.00 H
489
+ ATOM 489 HA PHE A 30 1.889 0.891 4.859 1.00 0.00 H
490
+ ATOM 490 HB2 PHE A 30 -0.214 -1.154 4.735 1.00 0.00 H
491
+ ATOM 491 HB3 PHE A 30 -0.415 0.133 3.550 1.00 0.00 H
492
+ ATOM 492 HD1 PHE A 30 3.027 -0.346 4.339 1.00 0.00 H
493
+ ATOM 493 HD2 PHE A 30 -0.178 -1.922 2.022 1.00 0.00 H
494
+ ATOM 494 HE1 PHE A 30 4.644 -1.450 2.857 1.00 0.00 H
495
+ ATOM 495 HE2 PHE A 30 1.438 -3.034 0.541 1.00 0.00 H
496
+ ATOM 496 HZ PHE A 30 3.851 -2.797 0.955 1.00 0.00 H
497
+ ATOM 497 N LYS A 31 -1.020 1.859 6.006 1.00 0.00 N
498
+ ATOM 498 CA LYS A 31 -1.907 3.007 6.134 1.00 0.00 C
499
+ ATOM 499 C LYS A 31 -1.187 4.164 6.820 1.00 0.00 C
500
+ ATOM 500 O LYS A 31 -1.415 5.329 6.498 1.00 0.00 O
501
+ ATOM 501 CB LYS A 31 -3.160 2.629 6.924 1.00 0.00 C
502
+ ATOM 502 CG LYS A 31 -4.361 3.505 6.612 1.00 0.00 C
503
+ ATOM 503 CD LYS A 31 -4.152 4.932 7.095 1.00 0.00 C
504
+ ATOM 504 CE LYS A 31 -5.402 5.486 7.757 1.00 0.00 C
505
+ ATOM 505 NZ LYS A 31 -5.217 6.894 8.206 1.00 0.00 N
506
+ ATOM 506 H LYS A 31 -1.211 1.046 6.520 1.00 0.00 H
507
+ ATOM 507 HA LYS A 31 -2.195 3.317 5.141 1.00 0.00 H
508
+ ATOM 508 HB2 LYS A 31 -3.419 1.606 6.696 1.00 0.00 H
509
+ ATOM 509 HB3 LYS A 31 -2.946 2.711 7.978 1.00 0.00 H
510
+ ATOM 510 HG2 LYS A 31 -4.518 3.518 5.543 1.00 0.00 H
511
+ ATOM 511 HG3 LYS A 31 -5.232 3.093 7.101 1.00 0.00 H
512
+ ATOM 512 HD2 LYS A 31 -3.343 4.946 7.809 1.00 0.00 H
513
+ ATOM 513 HD3 LYS A 31 -3.897 5.554 6.249 1.00 0.00 H
514
+ ATOM 514 HE2 LYS A 31 -6.217 5.448 7.048 1.00 0.00 H
515
+ ATOM 515 HE3 LYS A 31 -5.642 4.873 8.613 1.00 0.00 H
516
+ ATOM 516 HZ1 LYS A 31 -4.204 7.105 8.312 1.00 0.00 H
517
+ ATOM 517 HZ2 LYS A 31 -5.690 7.042 9.119 1.00 0.00 H
518
+ ATOM 518 HZ3 LYS A 31 -5.623 7.548 7.507 1.00 0.00 H
519
+ ATOM 519 N LEU A 32 -0.316 3.831 7.767 1.00 0.00 N
520
+ ATOM 520 CA LEU A 32 0.442 4.837 8.499 1.00 0.00 C
521
+ ATOM 521 C LEU A 32 1.398 5.578 7.568 1.00 0.00 C
522
+ ATOM 522 O LEU A 32 1.285 6.790 7.381 1.00 0.00 O
523
+ ATOM 523 CB LEU A 32 1.224 4.182 9.640 1.00 0.00 C
524
+ ATOM 524 CG LEU A 32 2.157 5.121 10.409 1.00 0.00 C
525
+ ATOM 525 CD1 LEU A 32 1.690 5.279 11.850 1.00 0.00 C
526
+ ATOM 526 CD2 LEU A 32 3.589 4.608 10.370 1.00 0.00 C
527
+ ATOM 527 H LEU A 32 -0.178 2.884 7.976 1.00 0.00 H
528
+ ATOM 528 HA LEU A 32 -0.259 5.545 8.914 1.00 0.00 H
529
+ ATOM 529 HB2 LEU A 32 0.514 3.758 10.328 1.00 0.00 H
530
+ ATOM 530 HB3 LEU A 32 1.819 3.380 9.225 1.00 0.00 H
531
+ ATOM 531 HG LEU A 32 2.138 6.096 9.947 1.00 0.00 H
532
+ ATOM 532 HD11 LEU A 32 1.521 4.304 12.279 1.00 0.00 H
533
+ ATOM 533 HD12 LEU A 32 0.772 5.846 11.864 1.00 0.00 H
534
+ ATOM 534 HD13 LEU A 32 2.447 5.799 12.416 1.00 0.00 H
535
+ ATOM 535 HD21 LEU A 32 4.111 5.064 9.541 1.00 0.00 H
536
+ ATOM 536 HD22 LEU A 32 3.582 3.534 10.243 1.00 0.00 H
537
+ ATOM 537 HD23 LEU A 32 4.090 4.858 11.290 1.00 0.00 H
538
+ ATOM 538 N ILE A 33 2.340 4.841 6.988 1.00 0.00 N
539
+ ATOM 539 CA ILE A 33 3.317 5.426 6.077 1.00 0.00 C
540
+ ATOM 540 C ILE A 33 2.634 6.108 4.894 1.00 0.00 C
541
+ ATOM 541 O ILE A 33 2.994 7.223 4.516 1.00 0.00 O
542
+ ATOM 542 CB ILE A 33 4.300 4.360 5.549 1.00 0.00 C
543
+ ATOM 543 CG1 ILE A 33 5.377 5.009 4.678 1.00 0.00 C
544
+ ATOM 544 CG2 ILE A 33 3.553 3.287 4.769 1.00 0.00 C
545
+ ATOM 545 CD1 ILE A 33 6.193 6.055 5.406 1.00 0.00 C
546
+ ATOM 546 H ILE A 33 2.378 3.880 7.178 1.00 0.00 H
547
+ ATOM 547 HA ILE A 33 3.883 6.165 6.626 1.00 0.00 H
548
+ ATOM 548 HB ILE A 33 4.771 3.888 6.398 1.00 0.00 H
549
+ ATOM 549 HG12 ILE A 33 6.054 4.246 4.325 1.00 0.00 H
550
+ ATOM 550 HG13 ILE A 33 4.905 5.485 3.830 1.00 0.00 H
551
+ ATOM 551 HG21 ILE A 33 3.184 3.705 3.844 1.00 0.00 H
552
+ ATOM 552 HG22 ILE A 33 2.723 2.925 5.357 1.00 0.00 H
553
+ ATOM 553 HG23 ILE A 33 4.223 2.468 4.552 1.00 0.00 H
554
+ ATOM 554 HD11 ILE A 33 7.224 5.992 5.089 1.00 0.00 H
555
+ ATOM 555 HD12 ILE A 33 6.132 5.882 6.470 1.00 0.00 H
556
+ ATOM 556 HD13 ILE A 33 5.806 7.037 5.178 1.00 0.00 H
557
+ ATOM 557 N ALA A 34 1.648 5.432 4.312 1.00 0.00 N
558
+ ATOM 558 CA ALA A 34 0.919 5.973 3.171 1.00 0.00 C
559
+ ATOM 559 C ALA A 34 0.278 7.314 3.512 1.00 0.00 C
560
+ ATOM 560 O ALA A 34 0.472 8.303 2.805 1.00 0.00 O
561
+ ATOM 561 CB ALA A 34 -0.139 4.985 2.703 1.00 0.00 C
562
+ ATOM 562 H ALA A 34 1.407 4.546 4.656 1.00 0.00 H
563
+ ATOM 563 HA ALA A 34 1.623 6.118 2.364 1.00 0.00 H
564
+ ATOM 564 HB1 ALA A 34 0.336 4.060 2.415 1.00 0.00 H
565
+ ATOM 565 HB2 ALA A 34 -0.668 5.398 1.856 1.00 0.00 H
566
+ ATOM 566 HB3 ALA A 34 -0.837 4.798 3.506 1.00 0.00 H
567
+ ATOM 567 N ASN A 35 -0.486 7.341 4.598 1.00 0.00 N
568
+ ATOM 568 CA ASN A 35 -1.156 8.563 5.029 1.00 0.00 C
569
+ ATOM 569 C ASN A 35 -0.146 9.664 5.335 1.00 0.00 C
570
+ ATOM 570 O ASN A 35 -0.454 10.851 5.223 1.00 0.00 O
571
+ ATOM 571 CB ASN A 35 -2.019 8.289 6.264 1.00 0.00 C
572
+ ATOM 572 CG ASN A 35 -3.194 9.242 6.370 1.00 0.00 C
573
+ ATOM 573 OD1 ASN A 35 -4.311 8.914 5.969 1.00 0.00 O
574
+ ATOM 574 ND2 ASN A 35 -2.949 10.427 6.913 1.00 0.00 N
575
+ ATOM 575 H ASN A 35 -0.605 6.521 5.121 1.00 0.00 H
576
+ ATOM 576 HA ASN A 35 -1.793 8.891 4.224 1.00 0.00 H
577
+ ATOM 577 HB2 ASN A 35 -2.402 7.281 6.211 1.00 0.00 H
578
+ ATOM 578 HB3 ASN A 35 -1.412 8.394 7.150 1.00 0.00 H
579
+ ATOM 579 HD21 ASN A 35 -2.034 10.620 7.210 1.00 0.00 H
580
+ ATOM 580 HD22 ASN A 35 -3.691 11.062 6.994 1.00 0.00 H
581
+ ATOM 581 N ALA A 36 1.062 9.264 5.724 1.00 0.00 N
582
+ ATOM 582 CA ALA A 36 2.115 10.220 6.046 1.00 0.00 C
583
+ ATOM 583 C ALA A 36 2.776 10.760 4.783 1.00 0.00 C
584
+ ATOM 584 O ALA A 36 3.127 11.938 4.709 1.00 0.00 O
585
+ ATOM 585 CB ALA A 36 3.151 9.574 6.953 1.00 0.00 C
586
+ ATOM 586 H ALA A 36 1.249 8.305 5.797 1.00 0.00 H
587
+ ATOM 587 HA ALA A 36 1.665 11.043 6.583 1.00 0.00 H
588
+ ATOM 588 HB1 ALA A 36 2.704 8.743 7.477 1.00 0.00 H
589
+ ATOM 589 HB2 ALA A 36 3.506 10.302 7.668 1.00 0.00 H
590
+ ATOM 590 HB3 ALA A 36 3.981 9.221 6.358 1.00 0.00 H
591
+ ATOM 591 N LYS A 37 2.947 9.892 3.790 1.00 0.00 N
592
+ ATOM 592 CA LYS A 37 3.569 10.283 2.531 1.00 0.00 C
593
+ ATOM 593 C LYS A 37 2.695 11.286 1.780 1.00 0.00 C
594
+ ATOM 594 O LYS A 37 2.951 12.490 1.810 1.00 0.00 O
595
+ ATOM 595 CB LYS A 37 3.827 9.051 1.660 1.00 0.00 C
596
+ ATOM 596 CG LYS A 37 5.292 8.649 1.594 1.00 0.00 C
597
+ ATOM 597 CD LYS A 37 5.966 9.201 0.348 1.00 0.00 C
598
+ ATOM 598 CE LYS A 37 7.425 9.538 0.606 1.00 0.00 C
599
+ ATOM 599 NZ LYS A 37 7.607 10.963 0.997 1.00 0.00 N
600
+ ATOM 600 H LYS A 37 2.648 8.965 3.909 1.00 0.00 H
601
+ ATOM 601 HA LYS A 37 4.514 10.753 2.763 1.00 0.00 H
602
+ ATOM 602 HB2 LYS A 37 3.266 8.219 2.059 1.00 0.00 H
603
+ ATOM 603 HB3 LYS A 37 3.487 9.255 0.655 1.00 0.00 H
604
+ ATOM 604 HG2 LYS A 37 5.801 9.034 2.466 1.00 0.00 H
605
+ ATOM 605 HG3 LYS A 37 5.359 7.572 1.581 1.00 0.00 H
606
+ ATOM 606 HD2 LYS A 37 5.912 8.462 -0.436 1.00 0.00 H
607
+ ATOM 607 HD3 LYS A 37 5.448 10.097 0.038 1.00 0.00 H
608
+ ATOM 608 HE2 LYS A 37 7.792 8.906 1.402 1.00 0.00 H
609
+ ATOM 609 HE3 LYS A 37 7.990 9.345 -0.294 1.00 0.00 H
610
+ ATOM 610 HZ1 LYS A 37 8.612 11.223 0.945 1.00 0.00 H
611
+ ATOM 611 HZ2 LYS A 37 7.270 11.112 1.969 1.00 0.00 H
612
+ ATOM 612 HZ3 LYS A 37 7.068 11.580 0.356 1.00 0.00 H
613
+ ATOM 613 N THR A 38 1.665 10.782 1.108 1.00 0.00 N
614
+ ATOM 614 CA THR A 38 0.757 11.635 0.349 1.00 0.00 C
615
+ ATOM 615 C THR A 38 -0.639 11.023 0.286 1.00 0.00 C
616
+ ATOM 616 O THR A 38 -0.820 9.914 -0.218 1.00 0.00 O
617
+ ATOM 617 CB THR A 38 1.297 11.856 -1.065 1.00 0.00 C
618
+ ATOM 618 OG1 THR A 38 0.355 12.555 -1.858 1.00 0.00 O
619
+ ATOM 619 CG2 THR A 38 1.638 10.568 -1.785 1.00 0.00 C
620
+ ATOM 620 H THR A 38 1.513 9.814 1.121 1.00 0.00 H
621
+ ATOM 621 HA THR A 38 0.700 12.578 0.856 1.00 0.00 H
622
+ ATOM 622 HB THR A 38 2.200 12.442 -1.004 1.00 0.00 H
623
+ ATOM 623 HG1 THR A 38 -0.404 11.989 -2.019 1.00 0.00 H
624
+ ATOM 624 HG21 THR A 38 0.783 9.910 -1.770 1.00 0.00 H
625
+ ATOM 625 HG22 THR A 38 2.471 10.089 -1.289 1.00 0.00 H
626
+ ATOM 626 HG23 THR A 38 1.907 10.788 -2.808 1.00 0.00 H
627
+ ATOM 627 N VAL A 39 -1.623 11.746 0.803 1.00 0.00 N
628
+ ATOM 628 CA VAL A 39 -3.005 11.287 0.805 1.00 0.00 C
629
+ ATOM 629 C VAL A 39 -3.975 12.457 0.915 1.00 0.00 C
630
+ ATOM 630 O VAL A 39 -3.874 13.276 1.827 1.00 0.00 O
631
+ ATOM 631 CB VAL A 39 -3.268 10.303 1.962 1.00 0.00 C
632
+ ATOM 632 CG1 VAL A 39 -2.403 9.060 1.814 1.00 0.00 C
633
+ ATOM 633 CG2 VAL A 39 -3.023 10.972 3.307 1.00 0.00 C
634
+ ATOM 634 H VAL A 39 -1.418 12.626 1.187 1.00 0.00 H
635
+ ATOM 635 HA VAL A 39 -3.183 10.771 -0.127 1.00 0.00 H
636
+ ATOM 636 HB VAL A 39 -4.303 9.999 1.920 1.00 0.00 H
637
+ ATOM 637 HG11 VAL A 39 -2.706 8.323 2.541 1.00 0.00 H
638
+ ATOM 638 HG12 VAL A 39 -1.367 9.321 1.975 1.00 0.00 H
639
+ ATOM 639 HG13 VAL A 39 -2.523 8.656 0.819 1.00 0.00 H
640
+ ATOM 640 HG21 VAL A 39 -3.708 11.789 3.432 1.00 0.00 H
641
+ ATOM 641 HG22 VAL A 39 -2.008 11.341 3.346 1.00 0.00 H
642
+ ATOM 642 HG23 VAL A 39 -3.176 10.255 4.099 1.00 0.00 H
643
+ ATOM 643 N GLU A 40 -4.911 12.526 -0.021 1.00 0.00 N
644
+ ATOM 644 CA GLU A 40 -5.899 13.592 -0.030 1.00 0.00 C
645
+ ATOM 645 C GLU A 40 -7.101 13.227 -0.897 1.00 0.00 C
646
+ ATOM 646 O GLU A 40 -8.248 13.492 -0.531 1.00 0.00 O
647
+ ATOM 647 CB GLU A 40 -5.268 14.890 -0.537 1.00 0.00 C
648
+ ATOM 648 CG GLU A 40 -4.845 15.838 0.577 1.00 0.00 C
649
+ ATOM 649 CD GLU A 40 -3.369 16.181 0.522 1.00 0.00 C
650
+ ATOM 650 OE1 GLU A 40 -2.562 15.436 1.107 1.00 0.00 O
651
+ ATOM 651 OE2 GLU A 40 -3.023 17.208 -0.109 1.00 0.00 O
652
+ ATOM 652 H GLU A 40 -4.935 11.846 -0.721 1.00 0.00 H
653
+ ATOM 653 HA GLU A 40 -6.237 13.746 0.983 1.00 0.00 H
654
+ ATOM 654 HB2 GLU A 40 -4.394 14.649 -1.127 1.00 0.00 H
655
+ ATOM 655 HB3 GLU A 40 -5.986 15.414 -1.166 1.00 0.00 H
656
+ ATOM 656 HG2 GLU A 40 -5.416 16.751 0.494 1.00 0.00 H
657
+ ATOM 657 HG3 GLU A 40 -5.055 15.367 1.528 1.00 0.00 H
658
+ ATOM 658 N GLY A 41 -6.834 12.625 -2.052 1.00 0.00 N
659
+ ATOM 659 CA GLY A 41 -7.904 12.241 -2.951 1.00 0.00 C
660
+ ATOM 660 C GLY A 41 -8.768 11.123 -2.390 1.00 0.00 C
661
+ ATOM 661 O GLY A 41 -9.209 11.190 -1.242 1.00 0.00 O
662
+ ATOM 662 H GLY A 41 -5.903 12.445 -2.297 1.00 0.00 H
663
+ ATOM 663 HA2 GLY A 41 -8.527 13.097 -3.139 1.00 0.00 H
664
+ ATOM 664 HA3 GLY A 41 -7.471 11.906 -3.886 1.00 0.00 H
665
+ ATOM 665 N VAL A 42 -9.020 10.113 -3.208 1.00 0.00 N
666
+ ATOM 666 CA VAL A 42 -9.843 8.981 -2.797 1.00 0.00 C
667
+ ATOM 667 C VAL A 42 -8.988 7.765 -2.467 1.00 0.00 C
668
+ ATOM 668 O VAL A 42 -7.952 7.534 -3.090 1.00 0.00 O
669
+ ATOM 669 CB VAL A 42 -10.862 8.605 -3.891 1.00 0.00 C
670
+ ATOM 670 CG1 VAL A 42 -10.147 8.173 -5.164 1.00 0.00 C
671
+ ATOM 671 CG2 VAL A 42 -11.795 7.508 -3.400 1.00 0.00 C
672
+ ATOM 672 H VAL A 42 -8.641 10.119 -4.111 1.00 0.00 H
673
+ ATOM 673 HA VAL A 42 -10.389 9.269 -1.911 1.00 0.00 H
674
+ ATOM 674 HB VAL A 42 -11.456 9.470 -4.115 1.00 0.00 H
675
+ ATOM 675 HG11 VAL A 42 -10.868 7.783 -5.867 1.00 0.00 H
676
+ ATOM 676 HG12 VAL A 42 -9.419 7.417 -4.931 1.00 0.00 H
677
+ ATOM 677 HG13 VAL A 42 -9.649 9.026 -5.601 1.00 0.00 H
678
+ ATOM 678 HG21 VAL A 42 -12.377 7.876 -2.569 1.00 0.00 H
679
+ ATOM 679 HG22 VAL A 42 -11.212 6.656 -3.084 1.00 0.00 H
680
+ ATOM 680 HG23 VAL A 42 -12.457 7.214 -4.202 1.00 0.00 H
681
+ ATOM 681 N TRP A 43 -9.432 6.989 -1.484 1.00 0.00 N
682
+ ATOM 682 CA TRP A 43 -8.711 5.793 -1.069 1.00 0.00 C
683
+ ATOM 683 C TRP A 43 -9.293 4.548 -1.733 1.00 0.00 C
684
+ ATOM 684 O TRP A 43 -10.502 4.320 -1.693 1.00 0.00 O
685
+ ATOM 685 CB TRP A 43 -8.766 5.643 0.451 1.00 0.00 C
686
+ ATOM 686 CG TRP A 43 -7.664 6.370 1.161 1.00 0.00 C
687
+ ATOM 687 CD1 TRP A 43 -7.443 7.717 1.171 1.00 0.00 C
688
+ ATOM 688 CD2 TRP A 43 -6.632 5.786 1.964 1.00 0.00 C
689
+ ATOM 689 NE1 TRP A 43 -6.337 8.007 1.934 1.00 0.00 N
690
+ ATOM 690 CE2 TRP A 43 -5.821 6.838 2.431 1.00 0.00 C
691
+ ATOM 691 CE3 TRP A 43 -6.315 4.475 2.334 1.00 0.00 C
692
+ ATOM 692 CZ2 TRP A 43 -4.716 6.619 3.249 1.00 0.00 C
693
+ ATOM 693 CZ3 TRP A 43 -5.217 4.260 3.146 1.00 0.00 C
694
+ ATOM 694 CH2 TRP A 43 -4.429 5.326 3.595 1.00 0.00 C
695
+ ATOM 695 H TRP A 43 -10.266 7.227 -1.028 1.00 0.00 H
696
+ ATOM 696 HA TRP A 43 -7.682 5.902 -1.375 1.00 0.00 H
697
+ ATOM 697 HB2 TRP A 43 -9.708 6.035 0.811 1.00 0.00 H
698
+ ATOM 698 HB3 TRP A 43 -8.693 4.594 0.706 1.00 0.00 H
699
+ ATOM 699 HD1 TRP A 43 -8.056 8.439 0.650 1.00 0.00 H
700
+ ATOM 700 HE1 TRP A 43 -5.976 8.903 2.095 1.00 0.00 H
701
+ ATOM 701 HE3 TRP A 43 -6.911 3.640 1.996 1.00 0.00 H
702
+ ATOM 702 HZ2 TRP A 43 -4.100 7.430 3.605 1.00 0.00 H
703
+ ATOM 703 HZ3 TRP A 43 -4.956 3.254 3.441 1.00 0.00 H
704
+ ATOM 704 HH2 TRP A 43 -3.581 5.111 4.227 1.00 0.00 H
705
+ ATOM 705 N THR A 44 -8.424 3.747 -2.342 1.00 0.00 N
706
+ ATOM 706 CA THR A 44 -8.850 2.526 -3.012 1.00 0.00 C
707
+ ATOM 707 C THR A 44 -8.122 1.314 -2.440 1.00 0.00 C
708
+ ATOM 708 O THR A 44 -6.991 1.424 -1.968 1.00 0.00 O
709
+ ATOM 709 CB THR A 44 -8.592 2.627 -4.517 1.00 0.00 C
710
+ ATOM 710 OG1 THR A 44 -7.471 3.453 -4.778 1.00 0.00 O
711
+ ATOM 711 CG2 THR A 44 -9.766 3.187 -5.289 1.00 0.00 C
712
+ ATOM 712 H THR A 44 -7.474 3.983 -2.338 1.00 0.00 H
713
+ ATOM 713 HA THR A 44 -9.910 2.406 -2.845 1.00 0.00 H
714
+ ATOM 714 HB THR A 44 -8.383 1.639 -4.903 1.00 0.00 H
715
+ ATOM 715 HG1 THR A 44 -7.279 3.445 -5.718 1.00 0.00 H
716
+ ATOM 716 HG21 THR A 44 -10.536 2.436 -5.369 1.00 0.00 H
717
+ ATOM 717 HG22 THR A 44 -9.442 3.477 -6.278 1.00 0.00 H
718
+ ATOM 718 HG23 THR A 44 -10.158 4.051 -4.772 1.00 0.00 H
719
+ ATOM 719 N TYR A 45 -8.777 0.160 -2.484 1.00 0.00 N
720
+ ATOM 720 CA TYR A 45 -8.188 -1.070 -1.967 1.00 0.00 C
721
+ ATOM 721 C TYR A 45 -8.607 -2.271 -2.808 1.00 0.00 C
722
+ ATOM 722 O TYR A 45 -9.793 -2.488 -3.054 1.00 0.00 O
723
+ ATOM 723 CB TYR A 45 -8.601 -1.285 -0.510 1.00 0.00 C
724
+ ATOM 724 CG TYR A 45 -8.021 -2.539 0.105 1.00 0.00 C
725
+ ATOM 725 CD1 TYR A 45 -8.557 -3.788 -0.182 1.00 0.00 C
726
+ ATOM 726 CD2 TYR A 45 -6.938 -2.474 0.972 1.00 0.00 C
727
+ ATOM 727 CE1 TYR A 45 -8.030 -4.937 0.379 1.00 0.00 C
728
+ ATOM 728 CE2 TYR A 45 -6.405 -3.616 1.535 1.00 0.00 C
729
+ ATOM 729 CZ TYR A 45 -6.954 -4.844 1.236 1.00 0.00 C
730
+ ATOM 730 OH TYR A 45 -6.426 -5.986 1.795 1.00 0.00 O
731
+ ATOM 731 H TYR A 45 -9.676 0.133 -2.872 1.00 0.00 H
732
+ ATOM 732 HA TYR A 45 -7.114 -0.969 -2.016 1.00 0.00 H
733
+ ATOM 733 HB2 TYR A 45 -8.267 -0.442 0.079 1.00 0.00 H
734
+ ATOM 734 HB3 TYR A 45 -9.680 -1.355 -0.456 1.00 0.00 H
735
+ ATOM 735 HD1 TYR A 45 -9.400 -3.856 -0.854 1.00 0.00 H
736
+ ATOM 736 HD2 TYR A 45 -6.510 -1.510 1.204 1.00 0.00 H
737
+ ATOM 737 HE1 TYR A 45 -8.461 -5.898 0.144 1.00 0.00 H
738
+ ATOM 738 HE2 TYR A 45 -5.561 -3.543 2.206 1.00 0.00 H
739
+ ATOM 739 HH TYR A 45 -6.378 -6.676 1.130 1.00 0.00 H
740
+ ATOM 740 N LYS A 46 -7.623 -3.051 -3.244 1.00 0.00 N
741
+ ATOM 741 CA LYS A 46 -7.887 -4.233 -4.054 1.00 0.00 C
742
+ ATOM 742 C LYS A 46 -7.936 -5.484 -3.183 1.00 0.00 C
743
+ ATOM 743 O LYS A 46 -6.965 -5.820 -2.506 1.00 0.00 O
744
+ ATOM 744 CB LYS A 46 -6.814 -4.387 -5.134 1.00 0.00 C
745
+ ATOM 745 CG LYS A 46 -7.360 -4.867 -6.468 1.00 0.00 C
746
+ ATOM 746 CD LYS A 46 -8.309 -3.851 -7.081 1.00 0.00 C
747
+ ATOM 747 CE LYS A 46 -9.495 -4.527 -7.742 1.00 0.00 C
748
+ ATOM 748 NZ LYS A 46 -10.171 -3.635 -8.726 1.00 0.00 N
749
+ ATOM 749 H LYS A 46 -6.698 -2.827 -3.013 1.00 0.00 H
750
+ ATOM 750 HA LYS A 46 -8.847 -4.101 -4.530 1.00 0.00 H
751
+ ATOM 751 HB2 LYS A 46 -6.336 -3.429 -5.289 1.00 0.00 H
752
+ ATOM 752 HB3 LYS A 46 -6.074 -5.101 -4.792 1.00 0.00 H
753
+ ATOM 753 HG2 LYS A 46 -6.535 -5.029 -7.146 1.00 0.00 H
754
+ ATOM 754 HG3 LYS A 46 -7.890 -5.796 -6.315 1.00 0.00 H
755
+ ATOM 755 HD2 LYS A 46 -8.668 -3.194 -6.304 1.00 0.00 H
756
+ ATOM 756 HD3 LYS A 46 -7.775 -3.277 -7.824 1.00 0.00 H
757
+ ATOM 757 HE2 LYS A 46 -9.153 -5.415 -8.251 1.00 0.00 H
758
+ ATOM 758 HE3 LYS A 46 -10.204 -4.804 -6.976 1.00 0.00 H
759
+ ATOM 759 HZ1 LYS A 46 -11.053 -4.066 -9.054 1.00 0.00 H
760
+ ATOM 760 HZ2 LYS A 46 -9.550 -3.477 -9.546 1.00 0.00 H
761
+ ATOM 761 HZ3 LYS A 46 -10.387 -2.718 -8.288 1.00 0.00 H
762
+ ATOM 762 N ASP A 47 -9.077 -6.168 -3.204 1.00 0.00 N
763
+ ATOM 763 CA ASP A 47 -9.248 -7.380 -2.413 1.00 0.00 C
764
+ ATOM 764 C ASP A 47 -8.967 -8.628 -3.247 1.00 0.00 C
765
+ ATOM 765 O ASP A 47 -9.474 -9.707 -2.954 1.00 0.00 O
766
+ ATOM 766 CB ASP A 47 -10.673 -7.442 -1.852 1.00 0.00 C
767
+ ATOM 767 CG ASP A 47 -11.721 -7.417 -2.943 1.00 0.00 C
768
+ ATOM 768 OD1 ASP A 47 -11.651 -6.529 -3.819 1.00 0.00 O
769
+ ATOM 769 OD2 ASP A 47 -12.624 -8.288 -2.924 1.00 0.00 O
770
+ ATOM 770 H ASP A 47 -9.807 -5.847 -3.762 1.00 0.00 H
771
+ ATOM 771 HA ASP A 47 -8.556 -7.347 -1.593 1.00 0.00 H
772
+ ATOM 772 HB2 ASP A 47 -10.786 -8.354 -1.285 1.00 0.00 H
773
+ ATOM 773 HB3 ASP A 47 -10.833 -6.594 -1.202 1.00 0.00 H
774
+ ATOM 774 N GLU A 48 -8.154 -8.473 -4.285 1.00 0.00 N
775
+ ATOM 775 CA GLU A 48 -7.805 -9.589 -5.155 1.00 0.00 C
776
+ ATOM 776 C GLU A 48 -6.453 -10.176 -4.765 1.00 0.00 C
777
+ ATOM 777 O GLU A 48 -6.235 -11.383 -4.865 1.00 0.00 O
778
+ ATOM 778 CB GLU A 48 -7.780 -9.134 -6.615 1.00 0.00 C
779
+ ATOM 779 CG GLU A 48 -7.437 -10.245 -7.595 1.00 0.00 C
780
+ ATOM 780 CD GLU A 48 -7.440 -9.773 -9.035 1.00 0.00 C
781
+ ATOM 781 OE1 GLU A 48 -6.459 -9.121 -9.448 1.00 0.00 O
782
+ ATOM 782 OE2 GLU A 48 -8.423 -10.056 -9.750 1.00 0.00 O
783
+ ATOM 783 H GLU A 48 -7.776 -7.589 -4.468 1.00 0.00 H
784
+ ATOM 784 HA GLU A 48 -8.555 -10.349 -5.037 1.00 0.00 H
785
+ ATOM 785 HB2 GLU A 48 -8.748 -8.741 -6.875 1.00 0.00 H
786
+ ATOM 786 HB3 GLU A 48 -7.046 -8.350 -6.723 1.00 0.00 H
787
+ ATOM 787 HG2 GLU A 48 -6.455 -10.626 -7.358 1.00 0.00 H
788
+ ATOM 788 HG3 GLU A 48 -8.155 -11.036 -7.488 1.00 0.00 H
789
+ ATOM 789 N ILE A 49 -5.548 -9.311 -4.315 1.00 0.00 N
790
+ ATOM 790 CA ILE A 49 -4.217 -9.740 -3.903 1.00 0.00 C
791
+ ATOM 791 C ILE A 49 -3.710 -8.908 -2.728 1.00 0.00 C
792
+ ATOM 792 O ILE A 49 -2.504 -8.800 -2.507 1.00 0.00 O
793
+ ATOM 793 CB ILE A 49 -3.201 -9.645 -5.059 1.00 0.00 C
794
+ ATOM 794 CG1 ILE A 49 -3.357 -8.317 -5.809 1.00 0.00 C
795
+ ATOM 795 CG2 ILE A 49 -3.362 -10.825 -6.008 1.00 0.00 C
796
+ ATOM 796 CD1 ILE A 49 -4.569 -8.261 -6.716 1.00 0.00 C
797
+ ATOM 797 H ILE A 49 -5.784 -8.362 -4.255 1.00 0.00 H
798
+ ATOM 798 HA ILE A 49 -4.283 -10.774 -3.596 1.00 0.00 H
799
+ ATOM 799 HB ILE A 49 -2.209 -9.693 -4.637 1.00 0.00 H
800
+ ATOM 800 HG12 ILE A 49 -3.449 -7.515 -5.091 1.00 0.00 H
801
+ ATOM 801 HG13 ILE A 49 -2.480 -8.149 -6.416 1.00 0.00 H
802
+ ATOM 802 HG21 ILE A 49 -2.569 -10.808 -6.741 1.00 0.00 H
803
+ ATOM 803 HG22 ILE A 49 -4.316 -10.758 -6.508 1.00 0.00 H
804
+ ATOM 804 HG23 ILE A 49 -3.313 -11.747 -5.446 1.00 0.00 H
805
+ ATOM 805 HD11 ILE A 49 -5.124 -9.183 -6.630 1.00 0.00 H
806
+ ATOM 806 HD12 ILE A 49 -4.249 -8.127 -7.738 1.00 0.00 H
807
+ ATOM 807 HD13 ILE A 49 -5.200 -7.434 -6.424 1.00 0.00 H
808
+ ATOM 808 N LYS A 50 -4.639 -8.323 -1.974 1.00 0.00 N
809
+ ATOM 809 CA LYS A 50 -4.285 -7.502 -0.820 1.00 0.00 C
810
+ ATOM 810 C LYS A 50 -3.337 -6.374 -1.219 1.00 0.00 C
811
+ ATOM 811 O LYS A 50 -2.117 -6.509 -1.112 1.00 0.00 O
812
+ ATOM 812 CB LYS A 50 -3.639 -8.363 0.265 1.00 0.00 C
813
+ ATOM 813 CG LYS A 50 -4.363 -9.677 0.514 1.00 0.00 C
814
+ ATOM 814 CD LYS A 50 -5.588 -9.482 1.395 1.00 0.00 C
815
+ ATOM 815 CE LYS A 50 -6.868 -9.854 0.663 1.00 0.00 C
816
+ ATOM 816 NZ LYS A 50 -7.573 -8.654 0.132 1.00 0.00 N
817
+ ATOM 817 H LYS A 50 -5.585 -8.446 -2.199 1.00 0.00 H
818
+ ATOM 818 HA LYS A 50 -5.194 -7.070 -0.430 1.00 0.00 H
819
+ ATOM 819 HB2 LYS A 50 -2.623 -8.588 -0.027 1.00 0.00 H
820
+ ATOM 820 HB3 LYS A 50 -3.623 -7.806 1.190 1.00 0.00 H
821
+ ATOM 821 HG2 LYS A 50 -4.675 -10.089 -0.434 1.00 0.00 H
822
+ ATOM 822 HG3 LYS A 50 -3.685 -10.363 1.001 1.00 0.00 H
823
+ ATOM 823 HD2 LYS A 50 -5.493 -10.107 2.270 1.00 0.00 H
824
+ ATOM 824 HD3 LYS A 50 -5.644 -8.446 1.695 1.00 0.00 H
825
+ ATOM 825 HE2 LYS A 50 -6.621 -10.508 -0.159 1.00 0.00 H
826
+ ATOM 826 HE3 LYS A 50 -7.523 -10.371 1.350 1.00 0.00 H
827
+ ATOM 827 HZ1 LYS A 50 -7.856 -8.030 0.915 1.00 0.00 H
828
+ ATOM 828 HZ2 LYS A 50 -8.424 -8.943 -0.392 1.00 0.00 H
829
+ ATOM 829 HZ3 LYS A 50 -6.947 -8.126 -0.509 1.00 0.00 H
830
+ ATOM 830 N THR A 51 -3.902 -5.264 -1.683 1.00 0.00 N
831
+ ATOM 831 CA THR A 51 -3.098 -4.122 -2.098 1.00 0.00 C
832
+ ATOM 832 C THR A 51 -3.807 -2.803 -1.810 1.00 0.00 C
833
+ ATOM 833 O THR A 51 -4.870 -2.523 -2.365 1.00 0.00 O
834
+ ATOM 834 CB THR A 51 -2.771 -4.223 -3.588 1.00 0.00 C
835
+ ATOM 835 OG1 THR A 51 -3.952 -4.407 -4.349 1.00 0.00 O
836
+ ATOM 836 CG2 THR A 51 -1.830 -5.361 -3.917 1.00 0.00 C
837
+ ATOM 837 H THR A 51 -4.879 -5.213 -1.748 1.00 0.00 H
838
+ ATOM 838 HA THR A 51 -2.176 -4.149 -1.538 1.00 0.00 H
839
+ ATOM 839 HB THR A 51 -2.302 -3.302 -3.907 1.00 0.00 H
840
+ ATOM 840 HG1 THR A 51 -4.240 -3.563 -4.704 1.00 0.00 H
841
+ ATOM 841 HG21 THR A 51 -2.386 -6.284 -3.970 1.00 0.00 H
842
+ ATOM 842 HG22 THR A 51 -1.078 -5.439 -3.147 1.00 0.00 H
843
+ ATOM 843 HG23 THR A 51 -1.354 -5.172 -4.868 1.00 0.00 H
844
+ ATOM 844 N PHE A 52 -3.204 -1.991 -0.947 1.00 0.00 N
845
+ ATOM 845 CA PHE A 52 -3.765 -0.692 -0.593 1.00 0.00 C
846
+ ATOM 846 C PHE A 52 -3.272 0.372 -1.569 1.00 0.00 C
847
+ ATOM 847 O PHE A 52 -2.097 0.394 -1.928 1.00 0.00 O
848
+ ATOM 848 CB PHE A 52 -3.372 -0.317 0.839 1.00 0.00 C
849
+ ATOM 849 CG PHE A 52 -4.546 -0.029 1.731 1.00 0.00 C
850
+ ATOM 850 CD1 PHE A 52 -5.586 0.775 1.291 1.00 0.00 C
851
+ ATOM 851 CD2 PHE A 52 -4.609 -0.561 3.010 1.00 0.00 C
852
+ ATOM 852 CE1 PHE A 52 -6.668 1.042 2.108 1.00 0.00 C
853
+ ATOM 853 CE2 PHE A 52 -5.688 -0.297 3.832 1.00 0.00 C
854
+ ATOM 854 CZ PHE A 52 -6.719 0.505 3.380 1.00 0.00 C
855
+ ATOM 855 H PHE A 52 -2.354 -2.268 -0.545 1.00 0.00 H
856
+ ATOM 856 HA PHE A 52 -4.841 -0.762 -0.660 1.00 0.00 H
857
+ ATOM 857 HB2 PHE A 52 -2.820 -1.134 1.277 1.00 0.00 H
858
+ ATOM 858 HB3 PHE A 52 -2.746 0.563 0.817 1.00 0.00 H
859
+ ATOM 859 HD1 PHE A 52 -5.547 1.194 0.296 1.00 0.00 H
860
+ ATOM 860 HD2 PHE A 52 -3.804 -1.188 3.366 1.00 0.00 H
861
+ ATOM 861 HE1 PHE A 52 -7.472 1.669 1.753 1.00 0.00 H
862
+ ATOM 862 HE2 PHE A 52 -5.726 -0.718 4.825 1.00 0.00 H
863
+ ATOM 863 HZ PHE A 52 -7.563 0.712 4.021 1.00 0.00 H
864
+ ATOM 864 N THR A 53 -4.170 1.248 -2.007 1.00 0.00 N
865
+ ATOM 865 CA THR A 53 -3.799 2.295 -2.951 1.00 0.00 C
866
+ ATOM 866 C THR A 53 -4.537 3.597 -2.659 1.00 0.00 C
867
+ ATOM 867 O THR A 53 -5.737 3.596 -2.383 1.00 0.00 O
868
+ ATOM 868 CB THR A 53 -4.089 1.839 -4.381 1.00 0.00 C
869
+ ATOM 869 OG1 THR A 53 -5.398 1.307 -4.482 1.00 0.00 O
870
+ ATOM 870 CG2 THR A 53 -3.125 0.784 -4.876 1.00 0.00 C
871
+ ATOM 871 H THR A 53 -5.098 1.185 -1.697 1.00 0.00 H
872
+ ATOM 872 HA THR A 53 -2.738 2.469 -2.850 1.00 0.00 H
873
+ ATOM 873 HB THR A 53 -4.016 2.691 -5.042 1.00 0.00 H
874
+ ATOM 874 HG1 THR A 53 -6.021 1.904 -4.060 1.00 0.00 H
875
+ ATOM 875 HG21 THR A 53 -2.113 1.077 -4.632 1.00 0.00 H
876
+ ATOM 876 HG22 THR A 53 -3.220 0.682 -5.947 1.00 0.00 H
877
+ ATOM 877 HG23 THR A 53 -3.349 -0.160 -4.403 1.00 0.00 H
878
+ ATOM 878 N VAL A 54 -3.808 4.707 -2.730 1.00 0.00 N
879
+ ATOM 879 CA VAL A 54 -4.389 6.019 -2.481 1.00 0.00 C
880
+ ATOM 880 C VAL A 54 -4.246 6.920 -3.704 1.00 0.00 C
881
+ ATOM 881 O VAL A 54 -3.183 7.490 -3.949 1.00 0.00 O
882
+ ATOM 882 CB VAL A 54 -3.726 6.704 -1.271 1.00 0.00 C
883
+ ATOM 883 CG1 VAL A 54 -4.459 7.989 -0.911 1.00 0.00 C
884
+ ATOM 884 CG2 VAL A 54 -3.682 5.755 -0.082 1.00 0.00 C
885
+ ATOM 885 H VAL A 54 -2.858 4.640 -2.960 1.00 0.00 H
886
+ ATOM 886 HA VAL A 54 -5.438 5.887 -2.265 1.00 0.00 H
887
+ ATOM 887 HB VAL A 54 -2.711 6.959 -1.537 1.00 0.00 H
888
+ ATOM 888 HG11 VAL A 54 -3.741 8.781 -0.757 1.00 0.00 H
889
+ ATOM 889 HG12 VAL A 54 -5.027 7.838 -0.005 1.00 0.00 H
890
+ ATOM 890 HG13 VAL A 54 -5.128 8.261 -1.713 1.00 0.00 H
891
+ ATOM 891 HG21 VAL A 54 -2.977 4.962 -0.281 1.00 0.00 H
892
+ ATOM 892 HG22 VAL A 54 -4.663 5.333 0.077 1.00 0.00 H
893
+ ATOM 893 HG23 VAL A 54 -3.375 6.297 0.800 1.00 0.00 H
894
+ ATOM 894 N THR A 55 -5.327 7.040 -4.467 1.00 0.00 N
895
+ ATOM 895 CA THR A 55 -5.336 7.867 -5.669 1.00 0.00 C
896
+ ATOM 896 C THR A 55 -5.854 9.269 -5.360 1.00 0.00 C
897
+ ATOM 897 O THR A 55 -6.566 9.468 -4.378 1.00 0.00 O
898
+ ATOM 898 CB THR A 55 -6.203 7.218 -6.750 1.00 0.00 C
899
+ ATOM 899 OG1 THR A 55 -6.190 5.807 -6.622 1.00 0.00 O
900
+ ATOM 900 CG2 THR A 55 -5.764 7.553 -8.159 1.00 0.00 C
901
+ ATOM 901 H THR A 55 -6.139 6.557 -4.216 1.00 0.00 H
902
+ ATOM 902 HA THR A 55 -4.321 7.942 -6.030 1.00 0.00 H
903
+ ATOM 903 HB THR A 55 -7.223 7.559 -6.631 1.00 0.00 H
904
+ ATOM 904 HG1 THR A 55 -6.983 5.519 -6.165 1.00 0.00 H
905
+ ATOM 905 HG21 THR A 55 -4.938 6.917 -8.440 1.00 0.00 H
906
+ ATOM 906 HG22 THR A 55 -5.454 8.586 -8.204 1.00 0.00 H
907
+ ATOM 907 HG23 THR A 55 -6.588 7.396 -8.840 1.00 0.00 H
908
+ ATOM 908 N GLU A 56 -5.493 10.229 -6.207 1.00 0.00 N
909
+ ATOM 909 CA GLU A 56 -5.920 11.602 -6.024 1.00 0.00 C
910
+ ATOM 910 C GLU A 56 -7.389 11.772 -6.403 1.00 0.00 C
911
+ ATOM 911 O GLU A 56 -7.902 10.925 -7.164 1.00 0.00 O
912
+ ATOM 912 CB GLU A 56 -5.053 12.542 -6.866 1.00 0.00 C
913
+ ATOM 913 CG GLU A 56 -4.816 13.898 -6.218 1.00 0.00 C
914
+ ATOM 914 CD GLU A 56 -5.641 15.006 -6.854 1.00 0.00 C
915
+ ATOM 915 OE1 GLU A 56 -6.880 14.980 -6.702 1.00 0.00 O
916
+ ATOM 916 OE2 GLU A 56 -5.045 15.886 -7.501 1.00 0.00 O
917
+ ATOM 917 OXT GLU A 56 -8.012 12.745 -5.935 1.00 0.00 O
918
+ ATOM 918 H GLU A 56 -4.921 9.996 -6.969 1.00 0.00 H
919
+ ATOM 919 HA GLU A 56 -5.799 11.857 -4.982 1.00 0.00 H
920
+ ATOM 920 HB2 GLU A 56 -4.096 12.079 -7.035 1.00 0.00 H
921
+ ATOM 921 HB3 GLU A 56 -5.538 12.708 -7.819 1.00 0.00 H
922
+ ATOM 922 HG2 GLU A 56 -5.078 13.835 -5.173 1.00 0.00 H
923
+ ATOM 923 HG3 GLU A 56 -3.769 14.146 -6.311 1.00 0.00 H
924
+ TER 924 GLU A 56
925
+ END
bench/data/processed/structures/KaiB/state_A.pdb ADDED
@@ -0,0 +1,723 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 N ARG B 5 0.425 -67.490 -17.591 1.00129.79 N
2
+ ATOM 2 CA ARG B 5 1.289 -67.703 -16.445 1.00129.79 C
3
+ ATOM 3 C ARG B 5 0.988 -66.593 -15.479 1.00129.79 C
4
+ ATOM 4 O ARG B 5 1.739 -65.636 -15.336 1.00129.79 O
5
+ ATOM 5 CB ARG B 5 2.774 -67.709 -16.826 1.00129.79 C
6
+ ATOM 6 CG ARG B 5 3.308 -69.103 -17.167 1.00129.79 C
7
+ ATOM 7 CD ARG B 5 3.184 -70.087 -15.990 1.00129.79 C
8
+ ATOM 8 NE ARG B 5 1.929 -69.932 -15.257 1.00129.79 N
9
+ ATOM 9 CZ ARG B 5 1.258 -70.921 -14.676 1.00129.79 C
10
+ ATOM 10 NH1 ARG B 5 1.708 -72.166 -14.733 1.00129.79 N
11
+ ATOM 11 NH2 ARG B 5 0.127 -70.660 -14.033 1.00129.79 N
12
+ ATOM 12 N LYS B 6 -0.163 -66.719 -14.847 1.00112.44 N
13
+ ATOM 13 CA LYS B 6 -0.596 -65.746 -13.878 1.00112.44 C
14
+ ATOM 14 C LYS B 6 -0.545 -66.480 -12.540 1.00112.44 C
15
+ ATOM 15 O LYS B 6 -1.093 -67.571 -12.394 1.00112.44 O
16
+ ATOM 16 CB LYS B 6 -2.015 -65.275 -14.213 1.00129.79 C
17
+ ATOM 17 CG LYS B 6 -2.178 -64.593 -15.579 1.00129.79 C
18
+ ATOM 18 CD LYS B 6 -3.661 -64.331 -15.878 1.00129.79 C
19
+ ATOM 19 CE LYS B 6 -3.901 -63.906 -17.324 1.00129.79 C
20
+ ATOM 20 NZ LYS B 6 -5.355 -63.810 -17.635 1.00129.79 N
21
+ ATOM 21 N THR B 7 0.142 -65.891 -11.572 1.00129.79 N
22
+ ATOM 22 CA THR B 7 0.266 -66.507 -10.265 1.00129.79 C
23
+ ATOM 23 C THR B 7 0.369 -65.434 -9.195 1.00129.79 C
24
+ ATOM 24 O THR B 7 0.736 -64.296 -9.486 1.00129.79 O
25
+ ATOM 25 CB THR B 7 1.503 -67.409 -10.233 1.00102.18 C
26
+ ATOM 26 OG1 THR B 7 1.311 -68.485 -11.158 1.00102.18 O
27
+ ATOM 27 CG2 THR B 7 1.735 -67.976 -8.841 1.00102.18 C
28
+ ATOM 28 N TYR B 8 0.028 -65.790 -7.960 1.00112.06 N
29
+ ATOM 29 CA TYR B 8 0.095 -64.830 -6.876 1.00112.06 C
30
+ ATOM 30 C TYR B 8 1.538 -64.531 -6.528 1.00112.06 C
31
+ ATOM 31 O TYR B 8 2.143 -65.137 -5.650 1.00112.06 O
32
+ ATOM 32 CB TYR B 8 -0.675 -65.333 -5.659 1.00 95.10 C
33
+ ATOM 33 CG TYR B 8 -2.169 -65.253 -5.842 1.00 95.10 C
34
+ ATOM 34 CD1 TYR B 8 -2.901 -66.360 -6.266 1.00 95.10 C
35
+ ATOM 35 CD2 TYR B 8 -2.852 -64.065 -5.606 1.00 95.10 C
36
+ ATOM 36 CE1 TYR B 8 -4.279 -66.290 -6.448 1.00 95.10 C
37
+ ATOM 37 CE2 TYR B 8 -4.227 -63.980 -5.783 1.00 95.10 C
38
+ ATOM 38 CZ TYR B 8 -4.937 -65.097 -6.206 1.00 95.10 C
39
+ ATOM 39 OH TYR B 8 -6.308 -65.021 -6.383 1.00 95.10 O
40
+ ATOM 40 N VAL B 9 2.084 -63.575 -7.254 1.00 74.50 N
41
+ ATOM 41 CA VAL B 9 3.449 -63.163 -7.073 1.00 74.50 C
42
+ ATOM 42 C VAL B 9 3.668 -62.440 -5.768 1.00 74.50 C
43
+ ATOM 43 O VAL B 9 2.911 -61.553 -5.406 1.00 74.50 O
44
+ ATOM 44 CB VAL B 9 3.862 -62.231 -8.198 1.00 67.16 C
45
+ ATOM 45 CG1 VAL B 9 5.308 -61.774 -8.007 1.00 67.16 C
46
+ ATOM 46 CG2 VAL B 9 3.655 -62.943 -9.524 1.00 67.16 C
47
+ ATOM 47 N LEU B 10 4.714 -62.837 -5.061 1.00 74.58 N
48
+ ATOM 48 CA LEU B 10 5.070 -62.195 -3.808 1.00 74.58 C
49
+ ATOM 49 C LEU B 10 6.244 -61.290 -4.130 1.00 74.58 C
50
+ ATOM 50 O LEU B 10 7.369 -61.755 -4.304 1.00 74.58 O
51
+ ATOM 51 CB LEU B 10 5.486 -63.221 -2.757 1.00 73.05 C
52
+ ATOM 52 CG LEU B 10 6.028 -62.600 -1.470 1.00 73.05 C
53
+ ATOM 53 CD1 LEU B 10 5.005 -61.665 -0.868 1.00 73.05 C
54
+ ATOM 54 CD2 LEU B 10 6.379 -63.695 -0.503 1.00 73.05 C
55
+ ATOM 55 N LYS B 11 5.965 -59.997 -4.224 1.00 71.24 N
56
+ ATOM 56 CA LYS B 11 6.980 -59.016 -4.546 1.00 71.24 C
57
+ ATOM 57 C LYS B 11 7.639 -58.483 -3.296 1.00 71.24 C
58
+ ATOM 58 O LYS B 11 6.969 -58.116 -2.339 1.00 71.24 O
59
+ ATOM 59 CB LYS B 11 6.366 -57.839 -5.290 1.00 82.39 C
60
+ ATOM 60 CG LYS B 11 5.675 -58.163 -6.596 1.00 82.39 C
61
+ ATOM 61 CD LYS B 11 5.077 -56.872 -7.169 1.00 82.39 C
62
+ ATOM 62 CE LYS B 11 4.413 -57.071 -8.524 1.00 82.39 C
63
+ ATOM 63 NZ LYS B 11 5.380 -57.465 -9.590 1.00 82.39 N
64
+ ATOM 64 N LEU B 12 8.962 -58.435 -3.316 1.00 94.05 N
65
+ ATOM 65 CA LEU B 12 9.723 -57.905 -2.202 1.00 94.05 C
66
+ ATOM 66 C LEU B 12 10.453 -56.663 -2.703 1.00 94.05 C
67
+ ATOM 67 O LEU B 12 10.985 -56.655 -3.810 1.00 94.05 O
68
+ ATOM 68 CB LEU B 12 10.710 -58.956 -1.681 1.00 78.35 C
69
+ ATOM 69 CG LEU B 12 10.171 -59.864 -0.567 1.00 78.35 C
70
+ ATOM 70 CD1 LEU B 12 8.920 -60.566 -1.044 1.00 78.35 C
71
+ ATOM 71 CD2 LEU B 12 11.223 -60.875 -0.154 1.00 78.35 C
72
+ ATOM 72 N TYR B 13 10.438 -55.599 -1.906 1.00 80.83 N
73
+ ATOM 73 CA TYR B 13 11.104 -54.358 -2.273 1.00 80.83 C
74
+ ATOM 74 C TYR B 13 12.241 -54.111 -1.306 1.00 80.83 C
75
+ ATOM 75 O TYR B 13 12.028 -53.881 -0.116 1.00 80.83 O
76
+ ATOM 76 CB TYR B 13 10.117 -53.198 -2.236 1.00 65.57 C
77
+ ATOM 77 CG TYR B 13 8.998 -53.363 -3.220 1.00 65.57 C
78
+ ATOM 78 CD1 TYR B 13 7.855 -54.103 -2.892 1.00 65.57 C
79
+ ATOM 79 CD2 TYR B 13 9.089 -52.820 -4.503 1.00 65.57 C
80
+ ATOM 80 CE1 TYR B 13 6.844 -54.299 -3.817 1.00 65.57 C
81
+ ATOM 81 CE2 TYR B 13 8.071 -53.011 -5.432 1.00 65.57 C
82
+ ATOM 82 CZ TYR B 13 6.959 -53.746 -5.077 1.00 65.57 C
83
+ ATOM 83 OH TYR B 13 5.936 -53.910 -5.959 1.00 65.57 O
84
+ ATOM 84 N VAL B 14 13.462 -54.166 -1.817 1.00 58.85 N
85
+ ATOM 85 CA VAL B 14 14.615 -53.979 -0.944 1.00 58.85 C
86
+ ATOM 86 C VAL B 14 15.512 -52.829 -1.338 1.00 58.85 C
87
+ ATOM 87 O VAL B 14 15.628 -52.478 -2.505 1.00 58.85 O
88
+ ATOM 88 CB VAL B 14 15.491 -55.248 -0.885 1.00 62.13 C
89
+ ATOM 89 CG1 VAL B 14 14.693 -56.418 -0.313 1.00 62.13 C
90
+ ATOM 90 CG2 VAL B 14 15.981 -55.583 -2.264 1.00 62.13 C
91
+ ATOM 91 N ALA B 15 16.130 -52.230 -0.335 1.00 81.48 N
92
+ ATOM 92 CA ALA B 15 17.068 -51.148 -0.559 1.00 81.48 C
93
+ ATOM 93 C ALA B 15 18.424 -51.851 -0.475 1.00 81.48 C
94
+ ATOM 94 O ALA B 15 18.814 -52.345 0.584 1.00 81.48 O
95
+ ATOM 95 CB ALA B 15 16.930 -50.095 0.537 1.00 77.20 C
96
+ ATOM 96 N GLY B 16 19.113 -51.941 -1.603 1.00122.75 N
97
+ ATOM 97 CA GLY B 16 20.403 -52.603 -1.613 1.00122.75 C
98
+ ATOM 98 C GLY B 16 20.312 -54.116 -1.667 1.00122.75 C
99
+ ATOM 99 O GLY B 16 19.227 -54.688 -1.745 1.00122.75 O
100
+ ATOM 100 N ASN B 17 21.467 -54.768 -1.616 1.00127.11 N
101
+ ATOM 101 CA ASN B 17 21.526 -56.220 -1.670 1.00127.11 C
102
+ ATOM 102 C ASN B 17 22.838 -56.740 -1.091 1.00127.11 C
103
+ ATOM 103 O ASN B 17 23.832 -56.885 -1.806 1.00127.11 O
104
+ ATOM 104 CB ASN B 17 21.362 -56.682 -3.122 1.00129.79 C
105
+ ATOM 105 CG ASN B 17 22.143 -55.817 -4.101 1.00129.79 C
106
+ ATOM 106 OD1 ASN B 17 23.373 -55.817 -4.102 1.00129.79 O
107
+ ATOM 107 ND2 ASN B 17 21.424 -55.066 -4.935 1.00129.79 N
108
+ ATOM 108 N THR B 18 22.830 -57.026 0.208 1.00129.79 N
109
+ ATOM 109 CA THR B 18 24.018 -57.526 0.895 1.00129.79 C
110
+ ATOM 110 C THR B 18 24.163 -59.038 0.762 1.00129.79 C
111
+ ATOM 111 O THR B 18 23.208 -59.780 0.999 1.00129.79 O
112
+ ATOM 112 CB THR B 18 23.977 -57.218 2.404 1.00 78.69 C
113
+ ATOM 113 OG1 THR B 18 23.162 -58.195 3.072 1.00 78.69 O
114
+ ATOM 114 CG2 THR B 18 23.415 -55.816 2.648 1.00 78.69 C
115
+ ATOM 115 N PRO B 19 25.363 -59.514 0.381 1.00129.79 N
116
+ ATOM 116 CA PRO B 19 25.613 -60.953 0.230 1.00129.79 C
117
+ ATOM 117 C PRO B 19 25.347 -61.678 1.552 1.00129.79 C
118
+ ATOM 118 O PRO B 19 26.216 -61.794 2.416 1.00129.79 O
119
+ ATOM 119 CB PRO B 19 27.080 -61.009 -0.215 1.00129.79 C
120
+ ATOM 120 CG PRO B 19 27.666 -59.743 0.337 1.00129.79 C
121
+ ATOM 121 CD PRO B 19 26.573 -58.739 0.057 1.00129.79 C
122
+ ATOM 122 N ASN B 20 24.116 -62.153 1.685 1.00105.99 N
123
+ ATOM 123 CA ASN B 20 23.626 -62.844 2.871 1.00105.99 C
124
+ ATOM 124 C ASN B 20 22.111 -62.798 2.683 1.00105.99 C
125
+ ATOM 125 O ASN B 20 21.395 -63.773 2.916 1.00105.99 O
126
+ ATOM 126 CB ASN B 20 24.004 -62.076 4.134 1.00 97.46 C
127
+ ATOM 127 CG ASN B 20 23.450 -62.714 5.383 1.00 97.46 C
128
+ ATOM 128 OD1 ASN B 20 24.012 -63.677 5.896 1.00 97.46 O
129
+ ATOM 129 ND2 ASN B 20 22.329 -62.192 5.872 1.00 97.46 N
130
+ ATOM 130 N SER B 21 21.637 -61.635 2.251 1.00 93.10 N
131
+ ATOM 131 CA SER B 21 20.229 -61.431 1.982 1.00 93.10 C
132
+ ATOM 132 C SER B 21 20.001 -62.099 0.644 1.00 93.10 C
133
+ ATOM 133 O SER B 21 18.937 -62.644 0.382 1.00 93.10 O
134
+ ATOM 134 CB SER B 21 19.930 -59.946 1.860 1.00118.43 C
135
+ ATOM 135 OG SER B 21 20.614 -59.391 0.751 1.00118.43 O
136
+ ATOM 136 N VAL B 22 21.019 -62.046 -0.204 1.00 83.13 N
137
+ ATOM 137 CA VAL B 22 20.945 -62.656 -1.523 1.00 83.13 C
138
+ ATOM 138 C VAL B 22 20.845 -64.175 -1.363 1.00 83.13 C
139
+ ATOM 139 O VAL B 22 20.223 -64.868 -2.180 1.00 83.13 O
140
+ ATOM 140 CB VAL B 22 22.192 -62.312 -2.361 1.00105.49 C
141
+ ATOM 141 CG1 VAL B 22 21.905 -62.550 -3.841 1.00105.49 C
142
+ ATOM 142 CG2 VAL B 22 22.604 -60.866 -2.105 1.00105.49 C
143
+ ATOM 143 N ARG B 23 21.467 -64.692 -0.309 1.00 91.00 N
144
+ ATOM 144 CA ARG B 23 21.407 -66.122 -0.047 1.00 91.00 C
145
+ ATOM 145 C ARG B 23 19.959 -66.407 0.335 1.00 91.00 C
146
+ ATOM 146 O ARG B 23 19.254 -67.147 -0.351 1.00 91.00 O
147
+ ATOM 147 CB ARG B 23 22.307 -66.498 1.125 1.00125.34 C
148
+ ATOM 148 CG ARG B 23 23.763 -66.120 0.973 1.00125.34 C
149
+ ATOM 149 CD ARG B 23 24.455 -66.387 2.290 1.00125.34 C
150
+ ATOM 150 NE ARG B 23 25.782 -65.797 2.378 1.00125.34 N
151
+ ATOM 151 CZ ARG B 23 26.449 -65.675 3.519 1.00125.34 C
152
+ ATOM 152 NH1 ARG B 23 25.898 -66.103 4.646 1.00125.34 N
153
+ ATOM 153 NH2 ARG B 23 27.656 -65.128 3.538 1.00125.34 N
154
+ ATOM 154 N ALA B 24 19.529 -65.793 1.435 1.00 91.67 N
155
+ ATOM 155 CA ALA B 24 18.166 -65.955 1.941 1.00 91.67 C
156
+ ATOM 156 C ALA B 24 17.106 -65.740 0.858 1.00 91.67 C
157
+ ATOM 157 O ALA B 24 16.078 -66.415 0.846 1.00 91.67 O
158
+ ATOM 158 CB ALA B 24 17.927 -64.988 3.115 1.00 60.63 C
159
+ ATOM 159 N LEU B 25 17.341 -64.794 -0.041 1.00 82.39 N
160
+ ATOM 160 CA LEU B 25 16.374 -64.571 -1.093 1.00 82.39 C
161
+ ATOM 161 C LEU B 25 16.357 -65.807 -1.973 1.00 82.39 C
162
+ ATOM 162 O LEU B 25 15.293 -66.266 -2.392 1.00 82.39 O
163
+ ATOM 163 CB LEU B 25 16.721 -63.326 -1.896 1.00 75.11 C
164
+ ATOM 164 CG LEU B 25 16.406 -61.998 -1.193 1.00 75.11 C
165
+ ATOM 165 CD1 LEU B 25 16.719 -60.845 -2.156 1.00 75.11 C
166
+ ATOM 166 CD2 LEU B 25 14.951 -61.949 -0.764 1.00 75.11 C
167
+ ATOM 167 N LYS B 26 17.531 -66.362 -2.244 1.00 89.88 N
168
+ ATOM 168 CA LYS B 26 17.585 -67.575 -3.045 1.00 89.88 C
169
+ ATOM 169 C LYS B 26 16.887 -68.696 -2.269 1.00 89.88 C
170
+ ATOM 170 O LYS B 26 16.144 -69.482 -2.847 1.00 89.88 O
171
+ ATOM 171 CB LYS B 26 19.037 -67.967 -3.351 1.00103.25 C
172
+ ATOM 172 CG LYS B 26 19.717 -67.100 -4.401 1.00103.25 C
173
+ ATOM 173 CD LYS B 26 21.051 -67.693 -4.839 1.00103.25 C
174
+ ATOM 174 CE LYS B 26 21.753 -66.810 -5.861 1.00103.25 C
175
+ ATOM 175 NZ LYS B 26 23.109 -67.322 -6.180 1.00103.25 N
176
+ ATOM 176 N THR B 27 17.127 -68.748 -0.958 1.00 72.34 N
177
+ ATOM 177 CA THR B 27 16.530 -69.753 -0.075 1.00 72.34 C
178
+ ATOM 178 C THR B 27 15.017 -69.676 -0.193 1.00 72.34 C
179
+ ATOM 179 O THR B 27 14.382 -70.601 -0.691 1.00 72.34 O
180
+ ATOM 180 CB THR B 27 16.903 -69.512 1.410 1.00 86.08 C
181
+ ATOM 181 OG1 THR B 27 18.326 -69.452 1.546 1.00 86.08 O
182
+ ATOM 182 CG2 THR B 27 16.372 -70.631 2.285 1.00 86.08 C
183
+ ATOM 183 N LEU B 28 14.446 -68.572 0.278 1.00101.72 N
184
+ ATOM 184 CA LEU B 28 13.006 -68.354 0.211 1.00101.72 C
185
+ ATOM 185 C LEU B 28 12.460 -68.674 -1.181 1.00101.72 C
186
+ ATOM 186 O LEU B 28 11.335 -69.159 -1.322 1.00101.72 O
187
+ ATOM 187 CB LEU B 28 12.688 -66.899 0.583 1.00 81.28 C
188
+ ATOM 188 CG LEU B 28 11.377 -66.252 0.120 1.00 81.28 C
189
+ ATOM 189 CD1 LEU B 28 10.200 -67.063 0.568 1.00 81.28 C
190
+ ATOM 190 CD2 LEU B 28 11.287 -64.862 0.685 1.00 81.28 C
191
+ ATOM 191 N ASN B 29 13.258 -68.410 -2.211 1.00 92.23 N
192
+ ATOM 192 CA ASN B 29 12.828 -68.688 -3.571 1.00 92.23 C
193
+ ATOM 193 C ASN B 29 12.565 -70.170 -3.802 1.00 92.23 C
194
+ ATOM 194 O ASN B 29 11.802 -70.525 -4.697 1.00 92.23 O
195
+ ATOM 195 CB ASN B 29 13.864 -68.218 -4.585 1.00 92.14 C
196
+ ATOM 196 CG ASN B 29 13.391 -68.409 -6.022 1.00 92.14 C
197
+ ATOM 197 OD1 ASN B 29 14.182 -68.721 -6.913 1.00 92.14 O
198
+ ATOM 198 ND2 ASN B 29 12.095 -68.213 -6.252 1.00 92.14 N
199
+ ATOM 199 N ASN B 30 13.204 -71.043 -3.027 1.00 86.75 N
200
+ ATOM 200 CA ASN B 30 12.961 -72.468 -3.213 1.00 86.75 C
201
+ ATOM 201 C ASN B 30 11.884 -72.982 -2.258 1.00 86.75 C
202
+ ATOM 202 O ASN B 30 11.096 -73.861 -2.626 1.00 86.75 O
203
+ ATOM 203 CB ASN B 30 14.264 -73.294 -3.095 1.00129.79 C
204
+ ATOM 204 CG ASN B 30 14.921 -73.211 -1.722 1.00129.79 C
205
+ ATOM 205 OD1 ASN B 30 14.290 -73.452 -0.692 1.00129.79 O
206
+ ATOM 206 ND2 ASN B 30 16.211 -72.895 -1.711 1.00129.79 N
207
+ ATOM 207 N ILE B 31 11.828 -72.419 -1.050 1.00 77.59 N
208
+ ATOM 208 CA ILE B 31 10.819 -72.810 -0.062 1.00 77.59 C
209
+ ATOM 209 C ILE B 31 9.448 -72.679 -0.741 1.00 77.59 C
210
+ ATOM 210 O ILE B 31 8.458 -73.279 -0.323 1.00 77.59 O
211
+ ATOM 211 CB ILE B 31 10.823 -71.854 1.157 1.00100.57 C
212
+ ATOM 212 CG1 ILE B 31 12.257 -71.449 1.509 1.00100.57 C
213
+ ATOM 213 CG2 ILE B 31 10.137 -72.514 2.350 1.00100.57 C
214
+ ATOM 214 CD1 ILE B 31 13.098 -72.540 2.116 1.00100.57 C
215
+ ATOM 215 N LEU B 32 9.414 -71.874 -1.795 1.00103.85 N
216
+ ATOM 216 CA LEU B 32 8.193 -71.625 -2.536 1.00103.85 C
217
+ ATOM 217 C LEU B 32 7.950 -72.632 -3.652 1.00103.85 C
218
+ ATOM 218 O LEU B 32 6.971 -73.376 -3.615 1.00103.85 O
219
+ ATOM 219 CB LEU B 32 8.224 -70.209 -3.116 1.00100.91 C
220
+ ATOM 220 CG LEU B 32 8.196 -69.043 -2.127 1.00100.91 C
221
+ ATOM 221 CD1 LEU B 32 8.598 -67.760 -2.836 1.00100.91 C
222
+ ATOM 222 CD2 LEU B 32 6.811 -68.918 -1.524 1.00100.91 C
223
+ ATOM 223 N GLU B 33 8.827 -72.650 -4.650 1.00101.87 N
224
+ ATOM 224 CA GLU B 33 8.667 -73.576 -5.763 1.00101.87 C
225
+ ATOM 225 C GLU B 33 8.613 -75.009 -5.251 1.00101.87 C
226
+ ATOM 226 O GLU B 33 8.243 -75.931 -5.983 1.00101.87 O
227
+ ATOM 227 CB GLU B 33 9.820 -73.425 -6.746 1.00129.79 C
228
+ ATOM 228 CG GLU B 33 9.932 -72.041 -7.343 1.00129.79 C
229
+ ATOM 229 CD GLU B 33 11.086 -71.923 -8.317 1.00129.79 C
230
+ ATOM 230 OE1 GLU B 33 12.246 -72.131 -7.896 1.00129.79 O
231
+ ATOM 231 OE2 GLU B 33 10.832 -71.623 -9.504 1.00129.79 O
232
+ ATOM 232 N LYS B 34 8.988 -75.181 -3.986 1.00111.00 N
233
+ ATOM 233 CA LYS B 34 8.990 -76.483 -3.327 1.00111.00 C
234
+ ATOM 234 C LYS B 34 7.598 -76.802 -2.793 1.00111.00 C
235
+ ATOM 235 O LYS B 34 6.810 -77.505 -3.432 1.00111.00 O
236
+ ATOM 236 CB LYS B 34 10.002 -76.463 -2.171 1.00107.68 C
237
+ ATOM 237 CG LYS B 34 9.917 -77.619 -1.180 1.00107.68 C
238
+ ATOM 238 CD LYS B 34 10.869 -77.390 -0.007 1.00107.68 C
239
+ ATOM 239 CE LYS B 34 10.706 -78.457 1.062 1.00107.68 C
240
+ ATOM 240 NZ LYS B 34 11.025 -79.822 0.553 1.00107.68 N
241
+ ATOM 241 N GLU B 35 7.304 -76.255 -1.620 1.00107.98 N
242
+ ATOM 242 CA GLU B 35 6.034 -76.470 -0.952 1.00107.98 C
243
+ ATOM 243 C GLU B 35 4.808 -75.897 -1.679 1.00107.98 C
244
+ ATOM 244 O GLU B 35 3.683 -76.346 -1.461 1.00107.98 O
245
+ ATOM 245 CB GLU B 35 6.135 -75.918 0.475 1.00125.16 C
246
+ ATOM 246 CG GLU B 35 7.156 -76.666 1.339 1.00125.16 C
247
+ ATOM 247 CD GLU B 35 7.457 -75.970 2.657 1.00125.16 C
248
+ ATOM 248 OE1 GLU B 35 6.506 -75.538 3.345 1.00125.16 O
249
+ ATOM 249 OE2 GLU B 35 8.650 -75.865 3.012 1.00125.16 O
250
+ ATOM 250 N PHE B 36 5.014 -74.917 -2.549 1.00102.95 N
251
+ ATOM 251 CA PHE B 36 3.893 -74.325 -3.265 1.00102.95 C
252
+ ATOM 252 C PHE B 36 4.191 -74.149 -4.738 1.00102.95 C
253
+ ATOM 253 O PHE B 36 3.994 -73.080 -5.322 1.00102.95 O
254
+ ATOM 254 CB PHE B 36 3.518 -72.991 -2.634 1.00 89.36 C
255
+ ATOM 255 CG PHE B 36 3.099 -73.114 -1.207 1.00 89.36 C
256
+ ATOM 256 CD1 PHE B 36 4.038 -73.016 -0.184 1.00 89.36 C
257
+ ATOM 257 CD2 PHE B 36 1.772 -73.366 -0.886 1.00 89.36 C
258
+ ATOM 258 CE1 PHE B 36 3.662 -73.183 1.137 1.00 89.36 C
259
+ ATOM 259 CE2 PHE B 36 1.389 -73.535 0.430 1.00 89.36 C
260
+ ATOM 260 CZ PHE B 36 2.336 -73.437 1.445 1.00 89.36 C
261
+ ATOM 261 N LYS B 37 4.678 -75.233 -5.322 1.00128.97 N
262
+ ATOM 262 CA LYS B 37 5.020 -75.299 -6.730 1.00128.97 C
263
+ ATOM 263 C LYS B 37 3.842 -74.837 -7.566 1.00128.97 C
264
+ ATOM 264 O LYS B 37 2.861 -75.562 -7.726 1.00128.97 O
265
+ ATOM 265 CB LYS B 37 5.385 -76.740 -7.068 1.00122.36 C
266
+ ATOM 266 CG LYS B 37 4.608 -77.744 -6.210 1.00122.36 C
267
+ ATOM 267 CD LYS B 37 5.212 -79.139 -6.234 1.00122.36 C
268
+ ATOM 268 CE LYS B 37 4.461 -80.054 -5.281 1.00122.36 C
269
+ ATOM 269 NZ LYS B 37 4.986 -81.444 -5.309 1.00122.36 N
270
+ ATOM 270 N GLY B 38 3.935 -73.614 -8.076 1.00122.84 N
271
+ ATOM 271 CA GLY B 38 2.871 -73.076 -8.903 1.00122.84 C
272
+ ATOM 272 C GLY B 38 1.981 -72.020 -8.266 1.00122.84 C
273
+ ATOM 273 O GLY B 38 1.533 -71.095 -8.944 1.00122.84 O
274
+ ATOM 274 N VAL B 39 1.722 -72.144 -6.969 1.00100.93 N
275
+ ATOM 275 CA VAL B 39 0.863 -71.190 -6.277 1.00100.93 C
276
+ ATOM 276 C VAL B 39 1.506 -69.809 -6.097 1.00100.93 C
277
+ ATOM 277 O VAL B 39 0.829 -68.782 -6.188 1.00100.93 O
278
+ ATOM 278 CB VAL B 39 0.443 -71.733 -4.900 1.00 89.07 C
279
+ ATOM 279 CG1 VAL B 39 -0.991 -71.309 -4.595 1.00 89.07 C
280
+ ATOM 280 CG2 VAL B 39 0.569 -73.243 -4.877 1.00 89.07 C
281
+ ATOM 281 N TYR B 40 2.808 -69.776 -5.838 1.00 80.46 N
282
+ ATOM 282 CA TYR B 40 3.483 -68.501 -5.673 1.00 80.46 C
283
+ ATOM 283 C TYR B 40 4.687 -68.382 -6.571 1.00 80.46 C
284
+ ATOM 284 O TYR B 40 5.069 -69.327 -7.261 1.00 80.46 O
285
+ ATOM 285 CB TYR B 40 3.963 -68.299 -4.240 1.00 78.47 C
286
+ ATOM 286 CG TYR B 40 2.881 -68.354 -3.221 1.00 78.47 C
287
+ ATOM 287 CD1 TYR B 40 2.624 -69.518 -2.535 1.00 78.47 C
288
+ ATOM 288 CD2 TYR B 40 2.098 -67.239 -2.953 1.00 78.47 C
289
+ ATOM 289 CE1 TYR B 40 1.608 -69.581 -1.610 1.00 78.47 C
290
+ ATOM 290 CE2 TYR B 40 1.074 -67.290 -2.028 1.00 78.47 C
291
+ ATOM 291 CZ TYR B 40 0.836 -68.466 -1.358 1.00 78.47 C
292
+ ATOM 292 OH TYR B 40 -0.188 -68.562 -0.445 1.00 78.47 O
293
+ ATOM 293 N ALA B 41 5.275 -67.193 -6.528 1.00 81.16 N
294
+ ATOM 294 CA ALA B 41 6.465 -66.852 -7.281 1.00 81.16 C
295
+ ATOM 295 C ALA B 41 7.117 -65.685 -6.549 1.00 81.16 C
296
+ ATOM 296 O ALA B 41 6.433 -64.760 -6.112 1.00 81.16 O
297
+ ATOM 297 CB ALA B 41 6.111 -66.443 -8.710 1.00 60.25 C
298
+ ATOM 298 N LEU B 42 8.434 -65.737 -6.389 1.00 82.71 N
299
+ ATOM 299 CA LEU B 42 9.116 -64.657 -5.719 1.00 82.71 C
300
+ ATOM 300 C LEU B 42 9.449 -63.663 -6.794 1.00 82.71 C
301
+ ATOM 301 O LEU B 42 9.481 -64.003 -7.971 1.00 82.71 O
302
+ ATOM 302 CB LEU B 42 10.397 -65.130 -5.045 1.00 80.01 C
303
+ ATOM 303 CG LEU B 42 11.056 -63.996 -4.263 1.00 80.01 C
304
+ ATOM 304 CD1 LEU B 42 10.074 -63.463 -3.220 1.00 80.01 C
305
+ ATOM 305 CD2 LEU B 42 12.342 -64.479 -3.622 1.00 80.01 C
306
+ ATOM 306 N LYS B 43 9.674 -62.427 -6.379 1.00 94.30 N
307
+ ATOM 307 CA LYS B 43 10.007 -61.349 -7.289 1.00 94.30 C
308
+ ATOM 308 C LYS B 43 10.583 -60.248 -6.407 1.00 94.30 C
309
+ ATOM 309 O LYS B 43 9.893 -59.656 -5.585 1.00 94.30 O
310
+ ATOM 310 CB LYS B 43 8.746 -60.879 -8.008 1.00 82.21 C
311
+ ATOM 311 CG LYS B 43 8.984 -60.224 -9.360 1.00 82.21 C
312
+ ATOM 312 CD LYS B 43 9.605 -58.848 -9.247 1.00 82.21 C
313
+ ATOM 313 CE LYS B 43 9.594 -58.164 -10.596 1.00 82.21 C
314
+ ATOM 314 NZ LYS B 43 8.237 -58.250 -11.204 1.00 82.21 N
315
+ ATOM 315 N VAL B 44 11.869 -60.001 -6.556 1.00 79.87 N
316
+ ATOM 316 CA VAL B 44 12.532 -58.991 -5.765 1.00 79.87 C
317
+ ATOM 317 C VAL B 44 12.682 -57.722 -6.587 1.00 79.87 C
318
+ ATOM 318 O VAL B 44 12.915 -57.768 -7.801 1.00 79.87 O
319
+ ATOM 319 CB VAL B 44 13.942 -59.475 -5.325 1.00 72.24 C
320
+ ATOM 320 CG1 VAL B 44 14.728 -58.339 -4.738 1.00 72.24 C
321
+ ATOM 321 CG2 VAL B 44 13.822 -60.602 -4.306 1.00 72.24 C
322
+ ATOM 322 N ILE B 45 12.513 -56.582 -5.935 1.00 71.51 N
323
+ ATOM 323 CA ILE B 45 12.698 -55.317 -6.616 1.00 71.51 C
324
+ ATOM 324 C ILE B 45 13.634 -54.493 -5.755 1.00 71.51 C
325
+ ATOM 325 O ILE B 45 13.312 -54.117 -4.624 1.00 71.51 O
326
+ ATOM 326 CB ILE B 45 11.373 -54.558 -6.850 1.00 71.73 C
327
+ ATOM 327 CG1 ILE B 45 10.412 -55.448 -7.646 1.00 71.73 C
328
+ ATOM 328 CG2 ILE B 45 11.639 -53.288 -7.643 1.00 71.73 C
329
+ ATOM 329 CD1 ILE B 45 9.063 -54.818 -7.940 1.00 71.73 C
330
+ ATOM 330 N ASP B 46 14.826 -54.265 -6.284 1.00 82.98 N
331
+ ATOM 331 CA ASP B 46 15.802 -53.475 -5.582 1.00 82.98 C
332
+ ATOM 332 C ASP B 46 15.519 -52.044 -6.006 1.00 82.98 C
333
+ ATOM 333 O ASP B 46 15.621 -51.693 -7.184 1.00 82.98 O
334
+ ATOM 334 CB ASP B 46 17.217 -53.884 -5.986 1.00103.39 C
335
+ ATOM 335 CG ASP B 46 18.283 -53.225 -5.128 1.00103.39 C
336
+ ATOM 336 OD1 ASP B 46 18.717 -53.842 -4.129 1.00103.39 O
337
+ ATOM 337 OD2 ASP B 46 18.677 -52.081 -5.451 1.00103.39 O
338
+ ATOM 338 N VAL B 47 15.138 -51.230 -5.032 1.00 92.86 N
339
+ ATOM 339 CA VAL B 47 14.819 -49.835 -5.265 1.00 92.86 C
340
+ ATOM 340 C VAL B 47 16.044 -49.041 -5.676 1.00 92.86 C
341
+ ATOM 341 O VAL B 47 15.917 -48.008 -6.324 1.00 92.86 O
342
+ ATOM 342 CB VAL B 47 14.216 -49.204 -4.006 1.00104.03 C
343
+ ATOM 343 CG1 VAL B 47 13.941 -47.742 -4.244 1.00104.03 C
344
+ ATOM 344 CG2 VAL B 47 12.940 -49.933 -3.629 1.00104.03 C
345
+ ATOM 345 N LEU B 48 17.231 -49.512 -5.303 1.00 90.19 N
346
+ ATOM 346 CA LEU B 48 18.457 -48.806 -5.662 1.00 90.19 C
347
+ ATOM 347 C LEU B 48 18.726 -48.894 -7.152 1.00 90.19 C
348
+ ATOM 348 O LEU B 48 19.306 -47.988 -7.747 1.00 90.19 O
349
+ ATOM 349 CB LEU B 48 19.637 -49.364 -4.879 1.00 88.61 C
350
+ ATOM 350 CG LEU B 48 19.941 -48.650 -3.558 1.00 88.61 C
351
+ ATOM 351 CD1 LEU B 48 18.667 -48.406 -2.755 1.00 88.61 C
352
+ ATOM 352 CD2 LEU B 48 20.918 -49.494 -2.758 1.00 88.61 C
353
+ ATOM 353 N LYS B 49 18.290 -49.987 -7.760 1.00 91.82 N
354
+ ATOM 354 CA LYS B 49 18.471 -50.175 -9.189 1.00 91.82 C
355
+ ATOM 355 C LYS B 49 17.238 -49.654 -9.913 1.00 91.82 C
356
+ ATOM 356 O LYS B 49 17.314 -49.260 -11.077 1.00 91.82 O
357
+ ATOM 357 CB LYS B 49 18.651 -51.657 -9.514 1.00 85.02 C
358
+ ATOM 358 CG LYS B 49 19.098 -51.909 -10.940 1.00 85.02 C
359
+ ATOM 359 CD LYS B 49 18.983 -53.378 -11.323 1.00 85.02 C
360
+ ATOM 360 CE LYS B 49 19.644 -53.664 -12.667 1.00 85.02 C
361
+ ATOM 361 NZ LYS B 49 19.304 -52.650 -13.711 1.00 85.02 N
362
+ ATOM 362 N ASN B 50 16.105 -49.645 -9.216 1.00103.83 N
363
+ ATOM 363 CA ASN B 50 14.853 -49.193 -9.808 1.00103.83 C
364
+ ATOM 364 C ASN B 50 14.027 -48.390 -8.803 1.00103.83 C
365
+ ATOM 365 O ASN B 50 13.085 -48.907 -8.200 1.00103.83 O
366
+ ATOM 366 CB ASN B 50 14.064 -50.412 -10.286 1.00103.41 C
367
+ ATOM 367 CG ASN B 50 14.947 -51.440 -10.980 1.00103.41 C
368
+ ATOM 368 OD1 ASN B 50 15.571 -51.146 -11.994 1.00103.41 O
369
+ ATOM 369 ND2 ASN B 50 15.009 -52.649 -10.428 1.00103.41 N
370
+ ATOM 370 N PRO B 51 14.376 -47.108 -8.608 1.00 90.50 N
371
+ ATOM 371 CA PRO B 51 13.681 -46.213 -7.676 1.00 90.50 C
372
+ ATOM 372 C PRO B 51 12.233 -45.955 -8.083 1.00 90.50 C
373
+ ATOM 373 O PRO B 51 11.308 -46.167 -7.306 1.00 90.50 O
374
+ ATOM 374 CB PRO B 51 14.516 -44.933 -7.736 1.00 87.68 C
375
+ ATOM 375 CG PRO B 51 15.853 -45.416 -8.087 1.00 87.68 C
376
+ ATOM 376 CD PRO B 51 15.559 -46.439 -9.158 1.00 87.68 C
377
+ ATOM 377 N GLN B 52 12.052 -45.488 -9.312 1.00 91.60 N
378
+ ATOM 378 CA GLN B 52 10.733 -45.183 -9.834 1.00 91.60 C
379
+ ATOM 379 C GLN B 52 9.821 -46.409 -9.880 1.00 91.60 C
380
+ ATOM 380 O GLN B 52 10.126 -47.394 -10.549 1.00 91.60 O
381
+ ATOM 381 CB GLN B 52 10.870 -44.575 -11.228 1.00102.17 C
382
+ ATOM 382 CG GLN B 52 11.281 -43.105 -11.257 1.00102.17 C
383
+ ATOM 383 CD GLN B 52 12.567 -42.809 -10.505 1.00102.17 C
384
+ ATOM 384 OE1 GLN B 52 12.549 -42.440 -9.329 1.00102.17 O
385
+ ATOM 385 NE2 GLN B 52 13.694 -42.976 -11.184 1.00102.17 N
386
+ ATOM 386 N LEU B 53 8.703 -46.338 -9.160 1.00 94.00 N
387
+ ATOM 387 CA LEU B 53 7.724 -47.425 -9.104 1.00 94.00 C
388
+ ATOM 388 C LEU B 53 6.789 -47.340 -10.282 1.00 94.00 C
389
+ ATOM 389 O LEU B 53 6.438 -46.249 -10.711 1.00 94.00 O
390
+ ATOM 390 CB LEU B 53 6.878 -47.337 -7.831 1.00112.79 C
391
+ ATOM 391 CG LEU B 53 7.360 -47.996 -6.542 1.00112.79 C
392
+ ATOM 392 CD1 LEU B 53 8.804 -47.647 -6.314 1.00112.79 C
393
+ ATOM 393 CD2 LEU B 53 6.494 -47.538 -5.377 1.00112.79 C
394
+ ATOM 394 N ALA B 54 6.372 -48.488 -10.796 1.00 90.60 N
395
+ ATOM 395 CA ALA B 54 5.444 -48.516 -11.916 1.00 90.60 C
396
+ ATOM 396 C ALA B 54 4.006 -48.426 -11.374 1.00 90.60 C
397
+ ATOM 397 O ALA B 54 3.688 -49.043 -10.355 1.00 90.60 O
398
+ ATOM 398 CB ALA B 54 5.635 -49.800 -12.701 1.00 82.64 C
399
+ ATOM 399 N GLU B 55 3.147 -47.661 -12.052 1.00 95.86 N
400
+ ATOM 400 CA GLU B 55 1.754 -47.487 -11.642 1.00 95.86 C
401
+ ATOM 401 C GLU B 55 1.172 -48.630 -10.799 1.00 95.86 C
402
+ ATOM 402 O GLU B 55 0.636 -48.395 -9.710 1.00 95.86 O
403
+ ATOM 403 CB GLU B 55 0.860 -47.285 -12.867 1.00107.43 C
404
+ ATOM 404 CG GLU B 55 1.108 -46.006 -13.659 1.00107.43 C
405
+ ATOM 405 CD GLU B 55 0.037 -45.768 -14.732 1.00107.43 C
406
+ ATOM 406 OE1 GLU B 55 -0.226 -46.698 -15.536 1.00107.43 O
407
+ ATOM 407 OE2 GLU B 55 -0.540 -44.653 -14.773 1.00107.43 O
408
+ ATOM 408 N GLU B 56 1.275 -49.862 -11.290 1.00101.00 N
409
+ ATOM 409 CA GLU B 56 0.717 -51.007 -10.569 1.00101.00 C
410
+ ATOM 410 C GLU B 56 1.448 -51.408 -9.297 1.00101.00 C
411
+ ATOM 411 O GLU B 56 0.868 -52.051 -8.412 1.00101.00 O
412
+ ATOM 412 CB GLU B 56 0.590 -52.219 -11.505 1.00129.79 C
413
+ ATOM 413 CG GLU B 56 -0.635 -52.136 -12.414 1.00129.79 C
414
+ ATOM 414 CD GLU B 56 -0.950 -53.435 -13.129 1.00129.79 C
415
+ ATOM 415 OE1 GLU B 56 -0.976 -54.495 -12.465 1.00129.79 O
416
+ ATOM 416 OE2 GLU B 56 -1.190 -53.390 -14.355 1.00129.79 O
417
+ ATOM 417 N ASP B 57 2.718 -51.028 -9.199 1.00 76.25 N
418
+ ATOM 418 CA ASP B 57 3.512 -51.355 -8.018 1.00 76.25 C
419
+ ATOM 419 C ASP B 57 3.019 -50.593 -6.788 1.00 76.25 C
420
+ ATOM 420 O ASP B 57 2.771 -49.388 -6.820 1.00 76.25 O
421
+ ATOM 421 CB ASP B 57 4.998 -51.050 -8.250 1.00117.61 C
422
+ ATOM 422 CG ASP B 57 5.657 -52.014 -9.225 1.00117.61 C
423
+ ATOM 423 OD1 ASP B 57 5.409 -53.235 -9.114 1.00117.61 O
424
+ ATOM 424 OD2 ASP B 57 6.437 -51.548 -10.087 1.00117.61 O
425
+ ATOM 425 N LYS B 58 2.884 -51.331 -5.701 1.00 73.14 N
426
+ ATOM 426 CA LYS B 58 2.425 -50.800 -4.431 1.00 73.14 C
427
+ ATOM 427 C LYS B 58 3.311 -51.475 -3.400 1.00 73.14 C
428
+ ATOM 428 O LYS B 58 3.661 -52.636 -3.565 1.00 73.14 O
429
+ ATOM 429 CB LYS B 58 0.960 -51.192 -4.234 1.00 81.79 C
430
+ ATOM 430 CG LYS B 58 0.397 -50.966 -2.853 1.00 81.79 C
431
+ ATOM 431 CD LYS B 58 -1.063 -51.419 -2.762 1.00 81.79 C
432
+ ATOM 432 CE LYS B 58 -1.219 -52.945 -2.772 1.00 81.79 C
433
+ ATOM 433 NZ LYS B 58 -0.680 -53.604 -3.994 1.00 81.79 N
434
+ ATOM 434 N ILE B 59 3.712 -50.745 -2.369 1.00 60.29 N
435
+ ATOM 435 CA ILE B 59 4.544 -51.311 -1.303 1.00 60.29 C
436
+ ATOM 436 C ILE B 59 3.830 -51.215 0.035 1.00 60.29 C
437
+ ATOM 437 O ILE B 59 3.618 -50.134 0.570 1.00 60.29 O
438
+ ATOM 438 CB ILE B 59 5.911 -50.577 -1.137 1.00 63.83 C
439
+ ATOM 439 CG1 ILE B 59 6.668 -50.546 -2.466 1.00 63.83 C
440
+ ATOM 440 CG2 ILE B 59 6.771 -51.296 -0.087 1.00 63.83 C
441
+ ATOM 441 CD1 ILE B 59 7.975 -49.807 -2.409 1.00 63.83 C
442
+ ATOM 442 N LEU B 60 3.461 -52.349 0.588 1.00 60.47 N
443
+ ATOM 443 CA LEU B 60 2.788 -52.323 1.867 1.00 60.47 C
444
+ ATOM 444 C LEU B 60 3.775 -52.703 2.949 1.00 60.47 C
445
+ ATOM 445 O LEU B 60 4.834 -53.261 2.668 1.00 60.47 O
446
+ ATOM 446 CB LEU B 60 1.616 -53.306 1.881 1.00 45.41 C
447
+ ATOM 447 CG LEU B 60 0.558 -53.056 0.815 1.00 45.41 C
448
+ ATOM 448 CD1 LEU B 60 -0.396 -54.268 0.778 1.00 45.41 C
449
+ ATOM 449 CD2 LEU B 60 -0.131 -51.714 1.091 1.00 45.41 C
450
+ ATOM 450 N ALA B 61 3.414 -52.409 4.192 1.00 67.96 N
451
+ ATOM 451 CA ALA B 61 4.272 -52.718 5.319 1.00 67.96 C
452
+ ATOM 452 C ALA B 61 4.377 -54.224 5.573 1.00 67.96 C
453
+ ATOM 453 O ALA B 61 3.376 -54.914 5.807 1.00 67.96 O
454
+ ATOM 454 CB ALA B 61 3.764 -52.011 6.552 1.00104.67 C
455
+ ATOM 455 N THR B 62 5.602 -54.724 5.530 1.00 87.25 N
456
+ ATOM 456 CA THR B 62 5.872 -56.136 5.745 1.00 87.25 C
457
+ ATOM 457 C THR B 62 4.973 -56.822 6.766 1.00 87.25 C
458
+ ATOM 458 O THR B 62 4.357 -57.833 6.451 1.00 87.25 O
459
+ ATOM 459 CB THR B 62 7.317 -56.352 6.197 1.00 93.40 C
460
+ ATOM 460 OG1 THR B 62 8.211 -55.828 5.213 1.00 93.40 O
461
+ ATOM 461 CG2 THR B 62 7.587 -57.815 6.390 1.00 93.40 C
462
+ ATOM 462 N PRO B 63 4.893 -56.284 8.001 1.00107.99 N
463
+ ATOM 463 CA PRO B 63 4.082 -56.828 9.095 1.00107.99 C
464
+ ATOM 464 C PRO B 63 2.662 -57.237 8.734 1.00107.99 C
465
+ ATOM 465 O PRO B 63 2.214 -58.332 9.081 1.00107.99 O
466
+ ATOM 466 CB PRO B 63 4.101 -55.703 10.119 1.00111.21 C
467
+ ATOM 467 CG PRO B 63 5.455 -55.143 9.945 1.00111.21 C
468
+ ATOM 468 CD PRO B 63 5.550 -55.040 8.442 1.00111.21 C
469
+ ATOM 469 N THR B 64 1.963 -56.352 8.037 1.00 89.02 N
470
+ ATOM 470 CA THR B 64 0.581 -56.588 7.644 1.00 89.02 C
471
+ ATOM 471 C THR B 64 0.359 -57.815 6.771 1.00 89.02 C
472
+ ATOM 472 O THR B 64 -0.193 -58.826 7.219 1.00 89.02 O
473
+ ATOM 473 CB THR B 64 0.016 -55.360 6.906 1.00118.19 C
474
+ ATOM 474 OG1 THR B 64 0.718 -55.167 5.669 1.00118.19 O
475
+ ATOM 475 CG2 THR B 64 0.178 -54.118 7.774 1.00118.19 C
476
+ ATOM 476 N LEU B 65 0.800 -57.713 5.523 1.00 91.03 N
477
+ ATOM 477 CA LEU B 65 0.634 -58.774 4.543 1.00 91.03 C
478
+ ATOM 478 C LEU B 65 1.417 -60.048 4.835 1.00 91.03 C
479
+ ATOM 479 O LEU B 65 1.095 -61.106 4.306 1.00 91.03 O
480
+ ATOM 480 CB LEU B 65 1.002 -58.236 3.163 1.00 74.03 C
481
+ ATOM 481 CG LEU B 65 0.625 -59.068 1.946 1.00 74.03 C
482
+ ATOM 482 CD1 LEU B 65 -0.878 -59.245 1.881 1.00 74.03 C
483
+ ATOM 483 CD2 LEU B 65 1.142 -58.370 0.703 1.00 74.03 C
484
+ ATOM 484 N ALA B 66 2.431 -59.958 5.683 1.00 74.96 N
485
+ ATOM 485 CA ALA B 66 3.226 -61.137 5.996 1.00 74.96 C
486
+ ATOM 486 C ALA B 66 2.408 -62.277 6.622 1.00 74.96 C
487
+ ATOM 487 O ALA B 66 2.431 -63.397 6.121 1.00 74.96 O
488
+ ATOM 488 CB ALA B 66 4.379 -60.765 6.911 1.00 75.75 C
489
+ ATOM 489 N LYS B 67 1.683 -61.985 7.702 1.00 87.18 N
490
+ ATOM 490 CA LYS B 67 0.885 -62.986 8.413 1.00 87.18 C
491
+ ATOM 491 C LYS B 67 0.097 -64.005 7.569 1.00 87.18 C
492
+ ATOM 492 O LYS B 67 -0.179 -65.112 8.041 1.00 87.18 O
493
+ ATOM 493 CB LYS B 67 -0.055 -62.276 9.391 1.00100.67 C
494
+ ATOM 494 CG LYS B 67 0.679 -61.305 10.308 1.00100.67 C
495
+ ATOM 495 CD LYS B 67 -0.181 -60.756 11.439 1.00100.67 C
496
+ ATOM 496 CE LYS B 67 0.631 -59.800 12.317 1.00100.67 C
497
+ ATOM 497 NZ LYS B 67 -0.086 -59.365 13.553 1.00100.67 N
498
+ ATOM 498 N VAL B 68 -0.266 -63.649 6.337 1.00 74.22 N
499
+ ATOM 499 CA VAL B 68 -1.016 -64.572 5.482 1.00 74.22 C
500
+ ATOM 500 C VAL B 68 -0.070 -65.389 4.606 1.00 74.22 C
501
+ ATOM 501 O VAL B 68 -0.509 -66.110 3.706 1.00 74.22 O
502
+ ATOM 502 CB VAL B 68 -2.027 -63.830 4.559 1.00 76.29 C
503
+ ATOM 503 CG1 VAL B 68 -3.178 -63.245 5.387 1.00 76.29 C
504
+ ATOM 504 CG2 VAL B 68 -1.317 -62.719 3.791 1.00 76.29 C
505
+ ATOM 505 N LEU B 69 1.228 -65.278 4.872 1.00 80.87 N
506
+ ATOM 506 CA LEU B 69 2.231 -66.009 4.106 1.00 80.87 C
507
+ ATOM 507 C LEU B 69 2.685 -67.263 4.855 1.00 80.87 C
508
+ ATOM 508 O LEU B 69 2.561 -67.350 6.079 1.00 80.87 O
509
+ ATOM 509 CB LEU B 69 3.444 -65.115 3.828 1.00 74.47 C
510
+ ATOM 510 CG LEU B 69 3.292 -63.834 3.007 1.00 74.47 C
511
+ ATOM 511 CD1 LEU B 69 4.548 -63.009 3.141 1.00 74.47 C
512
+ ATOM 512 CD2 LEU B 69 3.047 -64.171 1.555 1.00 74.47 C
513
+ ATOM 513 N PRO B 70 3.218 -68.253 4.119 1.00 78.86 N
514
+ ATOM 514 CA PRO B 70 3.703 -69.514 4.685 1.00 78.86 C
515
+ ATOM 515 C PRO B 70 4.681 -69.308 5.842 1.00 78.86 C
516
+ ATOM 516 O PRO B 70 5.528 -68.410 5.813 1.00 78.86 O
517
+ ATOM 517 CB PRO B 70 4.382 -70.185 3.498 1.00 79.50 C
518
+ ATOM 518 CG PRO B 70 3.599 -69.690 2.343 1.00 79.50 C
519
+ ATOM 519 CD PRO B 70 3.409 -68.232 2.658 1.00 79.50 C
520
+ ATOM 520 N PRO B 71 4.577 -70.149 6.874 1.00 97.10 N
521
+ ATOM 521 CA PRO B 71 5.423 -70.115 8.069 1.00 97.10 C
522
+ ATOM 522 C PRO B 71 6.928 -69.959 7.788 1.00 97.10 C
523
+ ATOM 523 O PRO B 71 7.569 -69.039 8.300 1.00 97.10 O
524
+ ATOM 524 CB PRO B 71 5.071 -71.424 8.753 1.00107.09 C
525
+ ATOM 525 CG PRO B 71 3.599 -71.501 8.488 1.00107.09 C
526
+ ATOM 526 CD PRO B 71 3.513 -71.156 7.020 1.00107.09 C
527
+ ATOM 527 N PRO B 72 7.515 -70.857 6.978 1.00108.78 N
528
+ ATOM 528 CA PRO B 72 8.943 -70.699 6.711 1.00108.78 C
529
+ ATOM 529 C PRO B 72 9.227 -69.392 5.967 1.00108.78 C
530
+ ATOM 530 O PRO B 72 10.270 -68.774 6.178 1.00108.78 O
531
+ ATOM 531 CB PRO B 72 9.273 -71.934 5.883 1.00 79.07 C
532
+ ATOM 532 CG PRO B 72 8.017 -72.191 5.149 1.00 79.07 C
533
+ ATOM 533 CD PRO B 72 6.972 -72.003 6.230 1.00 79.07 C
534
+ ATOM 534 N VAL B 73 8.297 -68.970 5.108 1.00 95.22 N
535
+ ATOM 535 CA VAL B 73 8.455 -67.726 4.349 1.00 95.22 C
536
+ ATOM 536 C VAL B 73 8.440 -66.513 5.263 1.00 95.22 C
537
+ ATOM 537 O VAL B 73 9.245 -65.596 5.104 1.00 95.22 O
538
+ ATOM 538 CB VAL B 73 7.329 -67.514 3.335 1.00 64.62 C
539
+ ATOM 539 CG1 VAL B 73 7.536 -66.182 2.636 1.00 64.62 C
540
+ ATOM 540 CG2 VAL B 73 7.298 -68.644 2.340 1.00 64.62 C
541
+ ATOM 541 N ARG B 74 7.502 -66.504 6.205 1.00100.94 N
542
+ ATOM 542 CA ARG B 74 7.388 -65.402 7.147 1.00100.94 C
543
+ ATOM 543 C ARG B 74 8.691 -65.213 7.927 1.00100.94 C
544
+ ATOM 544 O ARG B 74 9.070 -64.087 8.252 1.00100.94 O
545
+ ATOM 545 CB ARG B 74 6.255 -65.663 8.136 1.00 97.43 C
546
+ ATOM 546 CG ARG B 74 4.877 -65.832 7.524 1.00 97.43 C
547
+ ATOM 547 CD ARG B 74 3.880 -66.147 8.626 1.00 97.43 C
548
+ ATOM 548 NE ARG B 74 3.940 -65.136 9.680 1.00 97.43 N
549
+ ATOM 549 CZ ARG B 74 3.238 -65.186 10.808 1.00 97.43 C
550
+ ATOM 550 NH1 ARG B 74 2.421 -66.210 11.031 1.00 97.43 N
551
+ ATOM 551 NH2 ARG B 74 3.336 -64.207 11.703 1.00 97.43 N
552
+ ATOM 552 N ARG B 75 9.371 -66.318 8.228 1.00 93.25 N
553
+ ATOM 553 CA ARG B 75 10.620 -66.264 8.979 1.00 93.25 C
554
+ ATOM 554 C ARG B 75 11.721 -65.577 8.176 1.00 93.25 C
555
+ ATOM 555 O ARG B 75 12.497 -64.796 8.717 1.00 93.25 O
556
+ ATOM 556 CB ARG B 75 11.073 -67.668 9.385 1.00129.79 C
557
+ ATOM 557 CG ARG B 75 11.955 -67.680 10.630 1.00129.79 C
558
+ ATOM 558 CD ARG B 75 12.746 -68.978 10.761 1.00129.79 C
559
+ ATOM 559 NE ARG B 75 13.691 -69.156 9.659 1.00129.79 N
560
+ ATOM 560 CZ ARG B 75 14.566 -70.154 9.572 1.00129.79 C
561
+ ATOM 561 NH1 ARG B 75 14.628 -71.077 10.526 1.00129.79 N
562
+ ATOM 562 NH2 ARG B 75 15.381 -70.230 8.527 1.00129.79 N
563
+ ATOM 563 N ILE B 76 11.800 -65.866 6.886 1.00 93.59 N
564
+ ATOM 564 CA ILE B 76 12.811 -65.216 6.070 1.00 93.59 C
565
+ ATOM 565 C ILE B 76 12.465 -63.726 6.008 1.00 93.59 C
566
+ ATOM 566 O ILE B 76 13.317 -62.869 6.257 1.00 93.59 O
567
+ ATOM 567 CB ILE B 76 12.841 -65.776 4.639 1.00 71.28 C
568
+ ATOM 568 CG1 ILE B 76 12.920 -67.301 4.669 1.00 71.28 C
569
+ ATOM 569 CG2 ILE B 76 14.008 -65.185 3.890 1.00 71.28 C
570
+ ATOM 570 CD1 ILE B 76 13.996 -67.822 5.548 1.00 71.28 C
571
+ ATOM 571 N ILE B 77 11.206 -63.428 5.686 1.00 79.31 N
572
+ ATOM 572 CA ILE B 77 10.733 -62.049 5.595 1.00 79.31 C
573
+ ATOM 573 C ILE B 77 11.106 -61.302 6.873 1.00 79.31 C
574
+ ATOM 574 O ILE B 77 11.386 -60.108 6.834 1.00 79.31 O
575
+ ATOM 575 CB ILE B 77 9.193 -61.975 5.419 1.00 75.92 C
576
+ ATOM 576 CG1 ILE B 77 8.754 -62.695 4.142 1.00 75.92 C
577
+ ATOM 577 CG2 ILE B 77 8.755 -60.543 5.334 1.00 75.92 C
578
+ ATOM 578 CD1 ILE B 77 9.230 -62.050 2.880 1.00 75.92 C
579
+ ATOM 579 N GLY B 78 11.116 -62.014 8.000 1.00 93.80 N
580
+ ATOM 580 CA GLY B 78 11.464 -61.415 9.283 1.00 93.80 C
581
+ ATOM 581 C GLY B 78 12.942 -61.083 9.440 1.00 93.80 C
582
+ ATOM 582 O GLY B 78 13.290 -60.017 9.942 1.00 93.80 O
583
+ ATOM 583 N ASP B 79 13.821 -61.995 9.036 1.00121.96 N
584
+ ATOM 584 CA ASP B 79 15.256 -61.742 9.127 1.00121.96 C
585
+ ATOM 585 C ASP B 79 15.521 -60.509 8.288 1.00121.96 C
586
+ ATOM 586 O ASP B 79 16.060 -59.515 8.757 1.00121.96 O
587
+ ATOM 587 CB ASP B 79 16.073 -62.910 8.546 1.00129.79 C
588
+ ATOM 588 CG ASP B 79 16.230 -64.076 9.517 1.00129.79 C
589
+ ATOM 589 OD1 ASP B 79 16.840 -63.886 10.591 1.00129.79 O
590
+ ATOM 590 OD2 ASP B 79 15.753 -65.189 9.198 1.00129.79 O
591
+ ATOM 591 N LEU B 80 15.111 -60.597 7.032 1.00 79.32 N
592
+ ATOM 592 CA LEU B 80 15.288 -59.530 6.060 1.00 79.32 C
593
+ ATOM 593 C LEU B 80 14.948 -58.122 6.526 1.00 79.32 C
594
+ ATOM 594 O LEU B 80 15.607 -57.156 6.146 1.00 79.32 O
595
+ ATOM 595 CB LEU B 80 14.466 -59.861 4.825 1.00 77.75 C
596
+ ATOM 596 CG LEU B 80 14.999 -61.084 4.102 1.00 77.75 C
597
+ ATOM 597 CD1 LEU B 80 14.034 -61.464 3.009 1.00 77.75 C
598
+ ATOM 598 CD2 LEU B 80 16.398 -60.782 3.549 1.00 77.75 C
599
+ ATOM 599 N SER B 81 13.911 -57.999 7.341 1.00 97.72 N
600
+ ATOM 600 CA SER B 81 13.501 -56.688 7.811 1.00 97.72 C
601
+ ATOM 601 C SER B 81 14.223 -56.284 9.087 1.00 97.72 C
602
+ ATOM 602 O SER B 81 14.704 -55.160 9.203 1.00 97.72 O
603
+ ATOM 603 CB SER B 81 11.994 -56.672 8.063 1.00 77.82 C
604
+ ATOM 604 OG SER B 81 11.691 -57.428 9.223 1.00 77.82 O
605
+ ATOM 605 N ASN B 82 14.307 -57.208 10.037 1.00105.97 N
606
+ ATOM 606 CA ASN B 82 14.941 -56.921 11.313 1.00105.97 C
607
+ ATOM 607 C ASN B 82 16.430 -57.256 11.431 1.00105.97 C
608
+ ATOM 608 O ASN B 82 17.078 -56.848 12.390 1.00105.97 O
609
+ ATOM 609 CB ASN B 82 14.160 -57.621 12.420 1.00102.21 C
610
+ ATOM 610 CG ASN B 82 12.692 -57.246 12.412 1.00102.21 C
611
+ ATOM 611 OD1 ASN B 82 12.341 -56.074 12.552 1.00102.21 O
612
+ ATOM 612 ND2 ASN B 82 11.825 -58.240 12.244 1.00102.21 N
613
+ ATOM 613 N ARG B 83 16.978 -57.991 10.471 1.00127.93 N
614
+ ATOM 614 CA ARG B 83 18.392 -58.335 10.524 1.00127.93 C
615
+ ATOM 615 C ARG B 83 19.157 -57.807 9.315 1.00127.93 C
616
+ ATOM 616 O ARG B 83 19.941 -56.873 9.450 1.00127.93 O
617
+ ATOM 617 CB ARG B 83 18.560 -59.851 10.683 1.00127.00 C
618
+ ATOM 618 CG ARG B 83 18.138 -60.331 12.073 1.00127.00 C
619
+ ATOM 619 CD ARG B 83 18.161 -61.845 12.250 1.00127.00 C
620
+ ATOM 620 NE ARG B 83 19.504 -62.409 12.172 1.00127.00 N
621
+ ATOM 621 CZ ARG B 83 20.155 -62.643 11.036 1.00127.00 C
622
+ ATOM 622 NH1 ARG B 83 19.581 -62.361 9.872 1.00127.00 N
623
+ ATOM 623 NH2 ARG B 83 21.382 -63.157 11.067 1.00127.00 N
624
+ ATOM 624 N GLU B 84 18.931 -58.378 8.135 1.00 95.92 N
625
+ ATOM 625 CA GLU B 84 19.621 -57.914 6.932 1.00 95.92 C
626
+ ATOM 626 C GLU B 84 19.271 -56.463 6.603 1.00 95.92 C
627
+ ATOM 627 O GLU B 84 19.724 -55.915 5.603 1.00 95.92 O
628
+ ATOM 628 CB GLU B 84 19.283 -58.804 5.739 1.00129.79 C
629
+ ATOM 629 CG GLU B 84 20.023 -60.129 5.727 1.00129.79 C
630
+ ATOM 630 CD GLU B 84 19.785 -60.949 6.979 1.00129.79 C
631
+ ATOM 631 OE1 GLU B 84 20.235 -60.527 8.067 1.00129.79 O
632
+ ATOM 632 OE2 GLU B 84 19.144 -62.018 6.872 1.00129.79 O
633
+ ATOM 633 N LYS B 85 18.448 -55.853 7.444 1.00 80.96 N
634
+ ATOM 634 CA LYS B 85 18.061 -54.465 7.274 1.00 80.96 C
635
+ ATOM 635 C LYS B 85 17.935 -54.016 5.820 1.00 80.96 C
636
+ ATOM 636 O LYS B 85 18.394 -52.923 5.475 1.00 80.96 O
637
+ ATOM 637 CB LYS B 85 19.084 -53.574 7.972 1.00116.35 C
638
+ ATOM 638 CG LYS B 85 19.359 -53.941 9.412 1.00116.35 C
639
+ ATOM 639 CD LYS B 85 18.162 -53.630 10.287 1.00116.35 C
640
+ ATOM 640 CE LYS B 85 18.453 -53.934 11.744 1.00116.35 C
641
+ ATOM 641 NZ LYS B 85 17.323 -53.510 12.616 1.00116.35 N
642
+ ATOM 642 N VAL B 86 17.315 -54.823 4.964 1.00 90.39 N
643
+ ATOM 643 CA VAL B 86 17.190 -54.420 3.559 1.00 90.39 C
644
+ ATOM 644 C VAL B 86 15.775 -54.416 2.970 1.00 90.39 C
645
+ ATOM 645 O VAL B 86 15.516 -53.783 1.941 1.00 90.39 O
646
+ ATOM 646 CB VAL B 86 18.086 -55.305 2.666 1.00 73.95 C
647
+ ATOM 647 CG1 VAL B 86 19.536 -54.873 2.802 1.00 73.95 C
648
+ ATOM 648 CG2 VAL B 86 17.927 -56.760 3.065 1.00 73.95 C
649
+ ATOM 649 N LEU B 87 14.867 -55.121 3.630 1.00101.91 N
650
+ ATOM 650 CA LEU B 87 13.498 -55.230 3.160 1.00101.91 C
651
+ ATOM 651 C LEU B 87 12.663 -54.004 3.476 1.00101.91 C
652
+ ATOM 652 O LEU B 87 12.312 -53.771 4.630 1.00101.91 O
653
+ ATOM 653 CB LEU B 87 12.844 -56.452 3.787 1.00 75.97 C
654
+ ATOM 654 CG LEU B 87 11.440 -56.747 3.271 1.00 75.97 C
655
+ ATOM 655 CD1 LEU B 87 11.545 -57.178 1.806 1.00 75.97 C
656
+ ATOM 656 CD2 LEU B 87 10.773 -57.838 4.109 1.00 75.97 C
657
+ ATOM 657 N ILE B 88 12.338 -53.224 2.450 1.00 74.30 N
658
+ ATOM 658 CA ILE B 88 11.525 -52.023 2.635 1.00 74.30 C
659
+ ATOM 659 C ILE B 88 10.085 -52.397 3.003 1.00 74.30 C
660
+ ATOM 660 O ILE B 88 9.507 -51.839 3.925 1.00 74.30 O
661
+ ATOM 661 CB ILE B 88 11.490 -51.174 1.352 1.00 62.16 C
662
+ ATOM 662 CG1 ILE B 88 12.891 -50.689 0.987 1.00 62.16 C
663
+ ATOM 663 CG2 ILE B 88 10.580 -49.967 1.548 1.00 62.16 C
664
+ ATOM 664 CD1 ILE B 88 12.914 -49.928 -0.321 1.00 62.16 C
665
+ ATOM 665 N GLY B 89 9.526 -53.348 2.267 1.00 70.51 N
666
+ ATOM 666 CA GLY B 89 8.173 -53.805 2.500 1.00 70.51 C
667
+ ATOM 667 C GLY B 89 7.832 -54.804 1.410 1.00 70.51 C
668
+ ATOM 668 O GLY B 89 8.736 -55.223 0.697 1.00 70.51 O
669
+ ATOM 669 N LEU B 90 6.558 -55.181 1.259 1.00 79.81 N
670
+ ATOM 670 CA LEU B 90 6.160 -56.146 0.226 1.00 79.81 C
671
+ ATOM 671 C LEU B 90 4.725 -56.004 -0.300 1.00 79.81 C
672
+ ATOM 672 O LEU B 90 4.005 -55.068 0.055 1.00 79.81 O
673
+ ATOM 673 CB LEU B 90 6.361 -57.566 0.755 1.00 69.11 C
674
+ ATOM 674 CG LEU B 90 5.759 -57.917 2.115 1.00 69.11 C
675
+ ATOM 675 CD1 LEU B 90 4.387 -58.505 1.977 1.00 69.11 C
676
+ ATOM 676 CD2 LEU B 90 6.652 -58.935 2.760 1.00 69.11 C
677
+ ATOM 677 N ASP B 91 4.330 -56.922 -1.179 1.00 77.87 N
678
+ ATOM 678 CA ASP B 91 2.976 -56.933 -1.724 1.00 77.87 C
679
+ ATOM 679 C ASP B 91 2.684 -58.289 -2.352 1.00 77.87 C
680
+ ATOM 680 O ASP B 91 3.599 -59.054 -2.633 1.00 77.87 O
681
+ ATOM 681 CB ASP B 91 2.771 -55.811 -2.762 1.00111.13 C
682
+ ATOM 682 CG ASP B 91 1.305 -55.699 -3.250 1.00111.13 C
683
+ ATOM 683 OD1 ASP B 91 0.370 -55.897 -2.437 1.00111.13 O
684
+ ATOM 684 OD2 ASP B 91 1.087 -55.390 -4.447 1.00111.13 O
685
+ ATOM 685 N LEU B 92 1.401 -58.581 -2.555 1.00 80.13 N
686
+ ATOM 686 CA LEU B 92 0.980 -59.840 -3.155 1.00 80.13 C
687
+ ATOM 687 C LEU B 92 -0.022 -59.612 -4.280 1.00 80.13 C
688
+ ATOM 688 O LEU B 92 -1.174 -59.291 -4.029 1.00 80.13 O
689
+ ATOM 689 CB LEU B 92 0.339 -60.724 -2.103 1.00 56.15 C
690
+ ATOM 690 CG LEU B 92 0.281 -62.189 -2.506 1.00 56.15 C
691
+ ATOM 691 CD1 LEU B 92 1.645 -62.788 -2.222 1.00 56.15 C
692
+ ATOM 692 CD2 LEU B 92 -0.780 -62.914 -1.747 1.00 56.15 C
693
+ ATOM 693 N LEU B 93 0.420 -59.802 -5.518 1.00 63.09 N
694
+ ATOM 694 CA LEU B 93 -0.418 -59.596 -6.694 1.00 63.09 C
695
+ ATOM 695 C LEU B 93 -0.450 -60.815 -7.604 1.00 63.09 C
696
+ ATOM 696 O LEU B 93 0.530 -61.542 -7.701 1.00 63.09 O
697
+ ATOM 697 CB LEU B 93 0.093 -58.389 -7.497 1.00 50.18 C
698
+ ATOM 698 CG LEU B 93 -0.256 -56.996 -6.951 1.00 50.18 C
699
+ ATOM 699 CD1 LEU B 93 0.458 -55.849 -7.704 1.00 50.18 C
700
+ ATOM 700 CD2 LEU B 93 -1.749 -56.837 -7.073 1.00 50.18 C
701
+ ATOM 701 N TYR B 94 -1.583 -61.027 -8.267 1.00 92.63 N
702
+ ATOM 702 CA TYR B 94 -1.759 -62.124 -9.217 1.00 92.63 C
703
+ ATOM 703 C TYR B 94 -1.386 -61.559 -10.589 1.00 92.63 C
704
+ ATOM 704 O TYR B 94 -2.257 -61.174 -11.358 1.00 92.63 O
705
+ ATOM 705 CB TYR B 94 -3.220 -62.562 -9.214 1.00126.84 C
706
+ ATOM 706 CG TYR B 94 -3.554 -63.657 -10.190 1.00126.84 C
707
+ ATOM 707 CD1 TYR B 94 -4.079 -63.367 -11.449 1.00126.84 C
708
+ ATOM 708 CD2 TYR B 94 -3.360 -64.989 -9.847 1.00126.84 C
709
+ ATOM 709 CE1 TYR B 94 -4.403 -64.381 -12.340 1.00126.84 C
710
+ ATOM 710 CE2 TYR B 94 -3.678 -66.012 -10.724 1.00126.84 C
711
+ ATOM 711 CZ TYR B 94 -4.201 -65.706 -11.967 1.00126.84 C
712
+ ATOM 712 OH TYR B 94 -4.514 -66.733 -12.831 1.00126.84 O
713
+ ATOM 713 N GLU B 95 -0.090 -61.504 -10.884 1.00 91.80 N
714
+ ATOM 714 CA GLU B 95 0.401 -60.948 -12.145 1.00 91.80 C
715
+ ATOM 715 C GLU B 95 1.069 -61.937 -13.100 1.00 91.80 C
716
+ ATOM 716 O GLU B 95 1.080 -63.144 -12.866 1.00 91.80 O
717
+ ATOM 717 CB GLU B 95 1.399 -59.824 -11.870 1.00128.04 C
718
+ ATOM 718 CG GLU B 95 0.893 -58.721 -10.981 1.00128.04 C
719
+ ATOM 719 CD GLU B 95 1.771 -57.495 -11.070 1.00128.04 C
720
+ ATOM 720 OE1 GLU B 95 3.007 -57.648 -10.981 1.00128.04 O
721
+ ATOM 721 OE2 GLU B 95 1.226 -56.383 -11.233 1.00128.04 O
722
+ TER 722 GLU B 95
723
+ END
bench/data/processed/structures/KaiB/state_B.pdb ADDED
The diff for this file is too large to render. See raw diff
 
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 4.844 -12.070 -7.305 1.00 94.44 N
3
+ ATOM 2 CA THR A 1 5.562 -11.328 -6.277 1.00 94.44 C
4
+ ATOM 3 C THR A 1 4.637 -10.961 -5.125 1.00 94.44 C
5
+ ATOM 4 CB THR A 1 6.199 -10.047 -6.855 1.00 94.44 C
6
+ ATOM 5 O THR A 1 3.500 -10.531 -5.348 1.00 94.44 O
7
+ ATOM 6 CG2 THR A 1 7.070 -9.352 -5.816 1.00 94.44 C
8
+ ATOM 7 OG1 THR A 1 7.012 -10.398 -7.984 1.00 94.44 O
9
+ ATOM 8 N THR A 2 5.035 -11.375 -3.979 1.00 97.31 N
10
+ ATOM 9 CA THR A 2 4.191 -11.156 -2.811 1.00 97.31 C
11
+ ATOM 10 C THR A 2 4.340 -9.727 -2.299 1.00 97.31 C
12
+ ATOM 11 CB THR A 2 4.523 -12.148 -1.681 1.00 97.31 C
13
+ ATOM 12 O THR A 2 5.438 -9.305 -1.919 1.00 97.31 O
14
+ ATOM 13 CG2 THR A 2 3.617 -11.930 -0.474 1.00 97.31 C
15
+ ATOM 14 OG1 THR A 2 4.352 -13.484 -2.162 1.00 97.31 O
16
+ ATOM 15 N TYR A 3 3.186 -8.984 -2.395 1.00 98.00 N
17
+ ATOM 16 CA TYR A 3 3.156 -7.598 -1.928 1.00 98.00 C
18
+ ATOM 17 C TYR A 3 2.395 -7.484 -0.613 1.00 98.00 C
19
+ ATOM 18 CB TYR A 3 2.518 -6.688 -2.982 1.00 98.00 C
20
+ ATOM 19 O TYR A 3 1.485 -8.273 -0.343 1.00 98.00 O
21
+ ATOM 20 CG TYR A 3 3.375 -6.484 -4.207 1.00 98.00 C
22
+ ATOM 21 CD1 TYR A 3 4.273 -5.426 -4.285 1.00 98.00 C
23
+ ATOM 22 CD2 TYR A 3 3.287 -7.352 -5.293 1.00 98.00 C
24
+ ATOM 23 CE1 TYR A 3 5.066 -5.230 -5.410 1.00 98.00 C
25
+ ATOM 24 CE2 TYR A 3 4.074 -7.168 -6.426 1.00 98.00 C
26
+ ATOM 25 OH TYR A 3 5.738 -5.922 -7.594 1.00 98.00 O
27
+ ATOM 26 CZ TYR A 3 4.957 -6.109 -6.477 1.00 98.00 C
28
+ ATOM 27 N LYS A 4 2.826 -6.586 0.205 1.00 98.19 N
29
+ ATOM 28 CA LYS A 4 2.205 -6.344 1.503 1.00 98.19 C
30
+ ATOM 29 C LYS A 4 1.738 -4.895 1.623 1.00 98.19 C
31
+ ATOM 30 CB LYS A 4 3.176 -6.676 2.635 1.00 98.19 C
32
+ ATOM 31 O LYS A 4 2.422 -3.977 1.166 1.00 98.19 O
33
+ ATOM 32 CG LYS A 4 2.588 -6.504 4.027 1.00 98.19 C
34
+ ATOM 33 CD LYS A 4 3.596 -6.863 5.109 1.00 98.19 C
35
+ ATOM 34 CE LYS A 4 3.031 -6.621 6.504 1.00 98.19 C
36
+ ATOM 35 NZ LYS A 4 3.992 -7.039 7.570 1.00 98.19 N
37
+ ATOM 36 N LEU A 5 0.555 -4.711 2.133 1.00 98.00 N
38
+ ATOM 37 CA LEU A 5 0.025 -3.393 2.465 1.00 98.00 C
39
+ ATOM 38 C LEU A 5 -0.074 -3.211 3.975 1.00 98.00 C
40
+ ATOM 39 CB LEU A 5 -1.350 -3.189 1.823 1.00 98.00 C
41
+ ATOM 40 O LEU A 5 -0.666 -4.043 4.668 1.00 98.00 O
42
+ ATOM 41 CG LEU A 5 -2.100 -1.916 2.215 1.00 98.00 C
43
+ ATOM 42 CD1 LEU A 5 -1.373 -0.687 1.677 1.00 98.00 C
44
+ ATOM 43 CD2 LEU A 5 -3.535 -1.961 1.702 1.00 98.00 C
45
+ ATOM 44 N ILE A 6 0.529 -2.133 4.430 1.00 97.50 N
46
+ ATOM 45 CA ILE A 6 0.377 -1.712 5.820 1.00 97.50 C
47
+ ATOM 46 C ILE A 6 -0.435 -0.420 5.879 1.00 97.50 C
48
+ ATOM 47 CB ILE A 6 1.748 -1.516 6.504 1.00 97.50 C
49
+ ATOM 48 O ILE A 6 -0.036 0.600 5.312 1.00 97.50 O
50
+ ATOM 49 CG1 ILE A 6 2.555 -2.818 6.469 1.00 97.50 C
51
+ ATOM 50 CG2 ILE A 6 1.568 -1.021 7.941 1.00 97.50 C
52
+ ATOM 51 CD1 ILE A 6 3.996 -2.668 6.934 1.00 97.50 C
53
+ ATOM 52 N LEU A 7 -1.575 -0.524 6.605 1.00 96.44 N
54
+ ATOM 53 CA LEU A 7 -2.373 0.675 6.836 1.00 96.44 C
55
+ ATOM 54 C LEU A 7 -2.148 1.216 8.242 1.00 96.44 C
56
+ ATOM 55 CB LEU A 7 -3.859 0.380 6.621 1.00 96.44 C
57
+ ATOM 56 O LEU A 7 -2.523 0.572 9.227 1.00 96.44 O
58
+ ATOM 57 CG LEU A 7 -4.273 -0.009 5.199 1.00 96.44 C
59
+ ATOM 58 CD1 LEU A 7 -5.730 -0.461 5.180 1.00 96.44 C
60
+ ATOM 59 CD2 LEU A 7 -4.059 1.155 4.242 1.00 96.44 C
61
+ ATOM 60 N ASN A 8 -1.502 2.354 8.344 1.00 95.31 N
62
+ ATOM 61 CA ASN A 8 -1.346 3.010 9.641 1.00 95.31 C
63
+ ATOM 62 C ASN A 8 -2.488 3.984 9.914 1.00 95.31 C
64
+ ATOM 63 CB ASN A 8 -0.000 3.734 9.711 1.00 95.31 C
65
+ ATOM 64 O ASN A 8 -2.418 5.152 9.531 1.00 95.31 O
66
+ ATOM 65 CG ASN A 8 1.175 2.779 9.789 1.00 95.31 C
67
+ ATOM 66 ND2 ASN A 8 2.186 3.018 8.961 1.00 95.31 N
68
+ ATOM 67 OD1 ASN A 8 1.173 1.834 10.578 1.00 95.31 O
69
+ ATOM 68 N LEU A 9 -3.533 3.488 10.492 1.00 91.75 N
70
+ ATOM 69 CA LEU A 9 -4.711 4.285 10.812 1.00 91.75 C
71
+ ATOM 70 C LEU A 9 -4.562 4.957 12.172 1.00 91.75 C
72
+ ATOM 71 CB LEU A 9 -5.969 3.408 10.797 1.00 91.75 C
73
+ ATOM 72 O LEU A 9 -3.715 4.559 12.977 1.00 91.75 O
74
+ ATOM 73 CG LEU A 9 -6.195 2.562 9.547 1.00 91.75 C
75
+ ATOM 74 CD1 LEU A 9 -7.371 1.618 9.750 1.00 91.75 C
76
+ ATOM 75 CD2 LEU A 9 -6.418 3.457 8.328 1.00 91.75 C
77
+ ATOM 76 N LYS A 10 -5.223 6.105 12.469 1.00 89.75 N
78
+ ATOM 77 CA LYS A 10 -5.121 6.840 13.727 1.00 89.75 C
79
+ ATOM 78 C LYS A 10 -5.324 5.910 14.922 1.00 89.75 C
80
+ ATOM 79 CB LYS A 10 -6.145 7.977 13.766 1.00 89.75 C
81
+ ATOM 80 O LYS A 10 -4.586 5.992 15.906 1.00 89.75 O
82
+ ATOM 81 CG LYS A 10 -5.793 9.156 12.867 1.00 89.75 C
83
+ ATOM 82 CD LYS A 10 -6.789 10.297 13.031 1.00 89.75 C
84
+ ATOM 83 CE LYS A 10 -6.477 11.453 12.094 1.00 89.75 C
85
+ ATOM 84 NZ LYS A 10 -7.457 12.570 12.242 1.00 89.75 N
86
+ ATOM 85 N GLN A 11 -6.176 4.922 14.867 1.00 91.44 N
87
+ ATOM 86 CA GLN A 11 -6.543 4.137 16.047 1.00 91.44 C
88
+ ATOM 87 C GLN A 11 -6.180 2.668 15.859 1.00 91.44 C
89
+ ATOM 88 CB GLN A 11 -8.039 4.273 16.328 1.00 91.44 C
90
+ ATOM 89 O GLN A 11 -6.340 1.863 16.781 1.00 91.44 O
91
+ ATOM 90 CG GLN A 11 -8.469 5.695 16.672 1.00 91.44 C
92
+ ATOM 91 CD GLN A 11 -9.945 5.793 17.000 1.00 91.44 C
93
+ ATOM 92 NE2 GLN A 11 -10.320 6.848 17.719 1.00 91.44 N
94
+ ATOM 93 OE1 GLN A 11 -10.742 4.930 16.625 1.00 91.44 O
95
+ ATOM 94 N ALA A 12 -5.590 2.352 14.594 1.00 92.50 N
96
+ ATOM 95 CA ALA A 12 -5.273 0.940 14.391 1.00 92.50 C
97
+ ATOM 96 C ALA A 12 -4.277 0.762 13.250 1.00 92.50 C
98
+ ATOM 97 CB ALA A 12 -6.547 0.144 14.109 1.00 92.50 C
99
+ ATOM 98 O ALA A 12 -3.973 1.715 12.531 1.00 92.50 O
100
+ ATOM 99 N LYS A 13 -3.697 -0.382 13.273 1.00 94.06 N
101
+ ATOM 100 CA LYS A 13 -2.842 -0.845 12.188 1.00 94.06 C
102
+ ATOM 101 C LYS A 13 -3.404 -2.111 11.547 1.00 94.06 C
103
+ ATOM 102 CB LYS A 13 -1.420 -1.099 12.688 1.00 94.06 C
104
+ ATOM 103 O LYS A 13 -3.752 -3.064 12.250 1.00 94.06 O
105
+ ATOM 104 CG LYS A 13 -0.433 -1.474 11.594 1.00 94.06 C
106
+ ATOM 105 CD LYS A 13 0.967 -1.691 12.156 1.00 94.06 C
107
+ ATOM 106 CE LYS A 13 1.931 -2.176 11.078 1.00 94.06 C
108
+ ATOM 107 NZ LYS A 13 3.318 -2.328 11.609 1.00 94.06 N
109
+ ATOM 108 N GLU A 14 -3.523 -2.049 10.219 1.00 95.81 N
110
+ ATOM 109 CA GLU A 14 -4.016 -3.203 9.477 1.00 95.81 C
111
+ ATOM 110 C GLU A 14 -3.043 -3.600 8.367 1.00 95.81 C
112
+ ATOM 111 CB GLU A 14 -5.395 -2.912 8.883 1.00 95.81 C
113
+ ATOM 112 O GLU A 14 -2.314 -2.756 7.840 1.00 95.81 O
114
+ ATOM 113 CG GLU A 14 -6.473 -2.660 9.930 1.00 95.81 C
115
+ ATOM 114 CD GLU A 14 -7.867 -2.529 9.336 1.00 95.81 C
116
+ ATOM 115 OE1 GLU A 14 -8.789 -2.064 10.047 1.00 95.81 O
117
+ ATOM 116 OE2 GLU A 14 -8.039 -2.898 8.148 1.00 95.81 O
118
+ ATOM 117 N GLU A 15 -3.125 -4.902 8.016 1.00 96.81 N
119
+ ATOM 118 CA GLU A 15 -2.240 -5.406 6.973 1.00 96.81 C
120
+ ATOM 119 C GLU A 15 -2.996 -6.301 5.996 1.00 96.81 C
121
+ ATOM 120 CB GLU A 15 -1.064 -6.172 7.586 1.00 96.81 C
122
+ ATOM 121 O GLU A 15 -3.980 -6.945 6.367 1.00 96.81 O
123
+ ATOM 122 CG GLU A 15 -0.208 -5.336 8.523 1.00 96.81 C
124
+ ATOM 123 CD GLU A 15 0.903 -6.129 9.195 1.00 96.81 C
125
+ ATOM 124 OE1 GLU A 15 1.441 -5.672 10.227 1.00 96.81 O
126
+ ATOM 125 OE2 GLU A 15 1.239 -7.219 8.680 1.00 96.81 O
127
+ ATOM 126 N ALA A 16 -2.443 -6.285 4.730 1.00 96.62 N
128
+ ATOM 127 CA ALA A 16 -2.930 -7.184 3.686 1.00 96.62 C
129
+ ATOM 128 C ALA A 16 -1.776 -7.723 2.844 1.00 96.62 C
130
+ ATOM 129 CB ALA A 16 -3.943 -6.465 2.797 1.00 96.62 C
131
+ ATOM 130 O ALA A 16 -0.853 -6.980 2.498 1.00 96.62 O
132
+ ATOM 131 N ILE A 17 -1.878 -9.086 2.592 1.00 97.56 N
133
+ ATOM 132 CA ILE A 17 -0.851 -9.719 1.771 1.00 97.56 C
134
+ ATOM 133 C ILE A 17 -1.490 -10.344 0.533 1.00 97.56 C
135
+ ATOM 134 CB ILE A 17 -0.069 -10.789 2.566 1.00 97.56 C
136
+ ATOM 135 O ILE A 17 -2.471 -11.078 0.640 1.00 97.56 O
137
+ ATOM 136 CG1 ILE A 17 0.604 -10.156 3.791 1.00 97.56 C
138
+ ATOM 137 CG2 ILE A 17 0.962 -11.477 1.672 1.00 97.56 C
139
+ ATOM 138 CD1 ILE A 17 1.215 -11.164 4.754 1.00 97.56 C
140
+ ATOM 139 N LYS A 18 -0.868 -10.039 -0.598 1.00 97.88 N
141
+ ATOM 140 CA LYS A 18 -1.438 -10.578 -1.829 1.00 97.88 C
142
+ ATOM 141 C LYS A 18 -0.352 -10.844 -2.867 1.00 97.88 C
143
+ ATOM 142 CB LYS A 18 -2.484 -9.617 -2.400 1.00 97.88 C
144
+ ATOM 143 O LYS A 18 0.584 -10.055 -3.012 1.00 97.88 O
145
+ ATOM 144 CG LYS A 18 -3.285 -10.195 -3.559 1.00 97.88 C
146
+ ATOM 145 CD LYS A 18 -4.309 -11.219 -3.074 1.00 97.88 C
147
+ ATOM 146 CE LYS A 18 -5.262 -11.625 -4.191 1.00 97.88 C
148
+ ATOM 147 NZ LYS A 18 -6.273 -12.617 -3.719 1.00 97.88 N
149
+ ATOM 148 N GLU A 19 -0.536 -11.984 -3.615 1.00 97.88 N
150
+ ATOM 149 CA GLU A 19 0.338 -12.250 -4.754 1.00 97.88 C
151
+ ATOM 150 C GLU A 19 -0.140 -11.516 -6.000 1.00 97.88 C
152
+ ATOM 151 CB GLU A 19 0.417 -13.758 -5.027 1.00 97.88 C
153
+ ATOM 152 O GLU A 19 -1.278 -11.695 -6.438 1.00 97.88 O
154
+ ATOM 153 CG GLU A 19 1.171 -14.539 -3.961 1.00 97.88 C
155
+ ATOM 154 CD GLU A 19 1.452 -15.977 -4.359 1.00 97.88 C
156
+ ATOM 155 OE1 GLU A 19 2.631 -16.328 -4.605 1.00 97.88 O
157
+ ATOM 156 OE2 GLU A 19 0.486 -16.766 -4.426 1.00 97.88 O
158
+ ATOM 157 N LEU A 20 0.787 -10.633 -6.527 1.00 96.69 N
159
+ ATOM 158 CA LEU A 20 0.442 -9.836 -7.695 1.00 96.69 C
160
+ ATOM 159 C LEU A 20 1.573 -9.852 -8.719 1.00 96.69 C
161
+ ATOM 160 CB LEU A 20 0.129 -8.391 -7.289 1.00 96.69 C
162
+ ATOM 161 O LEU A 20 2.709 -10.203 -8.391 1.00 96.69 O
163
+ ATOM 162 CG LEU A 20 -1.119 -8.188 -6.430 1.00 96.69 C
164
+ ATOM 163 CD1 LEU A 20 -1.080 -6.820 -5.758 1.00 96.69 C
165
+ ATOM 164 CD2 LEU A 20 -2.381 -8.336 -7.273 1.00 96.69 C
166
+ ATOM 165 N VAL A 21 1.177 -9.414 -9.891 1.00 96.88 N
167
+ ATOM 166 CA VAL A 21 2.076 -9.578 -11.023 1.00 96.88 C
168
+ ATOM 167 C VAL A 21 3.188 -8.531 -10.961 1.00 96.88 C
169
+ ATOM 168 CB VAL A 21 1.321 -9.469 -12.367 1.00 96.88 C
170
+ ATOM 169 O VAL A 21 4.340 -8.820 -11.289 1.00 96.88 O
171
+ ATOM 170 CG1 VAL A 21 2.291 -9.570 -13.547 1.00 96.88 C
172
+ ATOM 171 CG2 VAL A 21 0.246 -10.555 -12.461 1.00 96.88 C
173
+ ATOM 172 N ASP A 22 2.836 -7.262 -10.523 1.00 96.69 N
174
+ ATOM 173 CA ASP A 22 3.807 -6.172 -10.453 1.00 96.69 C
175
+ ATOM 174 C ASP A 22 3.346 -5.086 -9.484 1.00 96.69 C
176
+ ATOM 175 CB ASP A 22 4.039 -5.574 -11.844 1.00 96.69 C
177
+ ATOM 176 O ASP A 22 2.242 -5.160 -8.938 1.00 96.69 O
178
+ ATOM 177 CG ASP A 22 2.758 -5.098 -12.500 1.00 96.69 C
179
+ ATOM 178 OD1 ASP A 22 1.872 -4.562 -11.805 1.00 96.69 O
180
+ ATOM 179 OD2 ASP A 22 2.633 -5.262 -13.734 1.00 96.69 O
181
+ ATOM 180 N ALA A 23 4.199 -4.051 -9.172 1.00 95.56 N
182
+ ATOM 181 CA ALA A 23 3.926 -2.988 -8.203 1.00 95.56 C
183
+ ATOM 182 C ALA A 23 2.742 -2.135 -8.648 1.00 95.56 C
184
+ ATOM 183 CB ALA A 23 5.164 -2.115 -8.008 1.00 95.56 C
185
+ ATOM 184 O ALA A 23 1.939 -1.695 -7.824 1.00 95.56 O
186
+ ATOM 185 N GLY A 24 2.623 -1.907 -10.031 1.00 96.25 N
187
+ ATOM 186 CA GLY A 24 1.501 -1.137 -10.539 1.00 96.25 C
188
+ ATOM 187 C GLY A 24 0.158 -1.788 -10.273 1.00 96.25 C
189
+ ATOM 188 O GLY A 24 -0.791 -1.118 -9.859 1.00 96.25 O
190
+ ATOM 189 N THR A 25 0.039 -3.152 -10.508 1.00 97.19 N
191
+ ATOM 190 CA THR A 25 -1.172 -3.912 -10.219 1.00 97.19 C
192
+ ATOM 191 C THR A 25 -1.431 -3.967 -8.719 1.00 97.19 C
193
+ ATOM 192 CB THR A 25 -1.080 -5.344 -10.781 1.00 97.19 C
194
+ ATOM 193 O THR A 25 -2.578 -3.877 -8.273 1.00 97.19 O
195
+ ATOM 194 CG2 THR A 25 -2.398 -6.090 -10.602 1.00 97.19 C
196
+ ATOM 195 OG1 THR A 25 -0.762 -5.285 -12.180 1.00 97.19 O
197
+ ATOM 196 N ALA A 26 -0.358 -4.086 -7.918 1.00 97.25 N
198
+ ATOM 197 CA ALA A 26 -0.454 -4.090 -6.457 1.00 97.25 C
199
+ ATOM 198 C ALA A 26 -1.000 -2.766 -5.938 1.00 97.25 C
200
+ ATOM 199 CB ALA A 26 0.909 -4.383 -5.836 1.00 97.25 C
201
+ ATOM 200 O ALA A 26 -1.892 -2.744 -5.086 1.00 97.25 O
202
+ ATOM 201 N GLU A 27 -0.516 -1.628 -6.422 1.00 95.81 N
203
+ ATOM 202 CA GLU A 27 -0.963 -0.309 -5.984 1.00 95.81 C
204
+ ATOM 203 C GLU A 27 -2.449 -0.110 -6.262 1.00 95.81 C
205
+ ATOM 204 CB GLU A 27 -0.147 0.790 -6.668 1.00 95.81 C
206
+ ATOM 205 O GLU A 27 -3.189 0.368 -5.398 1.00 95.81 O
207
+ ATOM 206 CG GLU A 27 -0.494 2.195 -6.199 1.00 95.81 C
208
+ ATOM 207 CD GLU A 27 0.416 3.264 -6.785 1.00 95.81 C
209
+ ATOM 208 OE1 GLU A 27 0.329 4.438 -6.355 1.00 95.81 O
210
+ ATOM 209 OE2 GLU A 27 1.222 2.926 -7.680 1.00 95.81 O
211
+ ATOM 210 N LYS A 28 -2.967 -0.519 -7.488 1.00 96.50 N
212
+ ATOM 211 CA LYS A 28 -4.383 -0.393 -7.824 1.00 96.50 C
213
+ ATOM 212 C LYS A 28 -5.250 -1.229 -6.887 1.00 96.50 C
214
+ ATOM 213 CB LYS A 28 -4.629 -0.811 -9.273 1.00 96.50 C
215
+ ATOM 214 O LYS A 28 -6.289 -0.766 -6.418 1.00 96.50 O
216
+ ATOM 215 CG LYS A 28 -4.105 0.183 -10.305 1.00 96.50 C
217
+ ATOM 216 CD LYS A 28 -4.430 -0.260 -11.727 1.00 96.50 C
218
+ ATOM 217 CE LYS A 28 -3.867 0.710 -12.758 1.00 96.50 C
219
+ ATOM 218 NZ LYS A 28 -4.090 0.226 -14.148 1.00 96.50 N
220
+ ATOM 219 N TYR A 29 -4.852 -2.467 -6.664 1.00 96.31 N
221
+ ATOM 220 CA TYR A 29 -5.562 -3.359 -5.758 1.00 96.31 C
222
+ ATOM 221 C TYR A 29 -5.594 -2.791 -4.344 1.00 96.31 C
223
+ ATOM 222 CB TYR A 29 -4.914 -4.746 -5.750 1.00 96.31 C
224
+ ATOM 223 O TYR A 29 -6.656 -2.717 -3.721 1.00 96.31 O
225
+ ATOM 224 CG TYR A 29 -5.582 -5.723 -4.809 1.00 96.31 C
226
+ ATOM 225 CD1 TYR A 29 -5.098 -5.918 -3.518 1.00 96.31 C
227
+ ATOM 226 CD2 TYR A 29 -6.695 -6.453 -5.215 1.00 96.31 C
228
+ ATOM 227 CE1 TYR A 29 -5.707 -6.820 -2.650 1.00 96.31 C
229
+ ATOM 228 CE2 TYR A 29 -7.312 -7.355 -4.355 1.00 96.31 C
230
+ ATOM 229 OH TYR A 29 -7.422 -8.422 -2.223 1.00 96.31 O
231
+ ATOM 230 CZ TYR A 29 -6.812 -7.531 -3.076 1.00 96.31 C
232
+ ATOM 231 N PHE A 30 -4.371 -2.412 -3.828 1.00 96.50 N
233
+ ATOM 232 CA PHE A 30 -4.258 -1.942 -2.453 1.00 96.50 C
234
+ ATOM 233 C PHE A 30 -4.977 -0.610 -2.273 1.00 96.50 C
235
+ ATOM 234 CB PHE A 30 -2.785 -1.803 -2.051 1.00 96.50 C
236
+ ATOM 235 O PHE A 30 -5.531 -0.335 -1.208 1.00 96.50 O
237
+ ATOM 236 CG PHE A 30 -2.078 -3.119 -1.870 1.00 96.50 C
238
+ ATOM 237 CD1 PHE A 30 -2.795 -4.273 -1.582 1.00 96.50 C
239
+ ATOM 238 CD2 PHE A 30 -0.697 -3.199 -1.986 1.00 96.50 C
240
+ ATOM 239 CE1 PHE A 30 -2.143 -5.492 -1.414 1.00 96.50 C
241
+ ATOM 240 CE2 PHE A 30 -0.039 -4.414 -1.819 1.00 96.50 C
242
+ ATOM 241 CZ PHE A 30 -0.763 -5.559 -1.532 1.00 96.50 C
243
+ ATOM 242 N LYS A 31 -5.109 0.298 -3.230 1.00 95.12 N
244
+ ATOM 243 CA LYS A 31 -5.879 1.537 -3.164 1.00 95.12 C
245
+ ATOM 244 C LYS A 31 -7.367 1.250 -2.992 1.00 95.12 C
246
+ ATOM 245 CB LYS A 31 -5.648 2.379 -4.418 1.00 95.12 C
247
+ ATOM 246 O LYS A 31 -8.078 2.010 -2.332 1.00 95.12 O
248
+ ATOM 247 CG LYS A 31 -4.352 3.176 -4.398 1.00 95.12 C
249
+ ATOM 248 CD LYS A 31 -4.246 4.102 -5.605 1.00 95.12 C
250
+ ATOM 249 CE LYS A 31 -3.018 4.996 -5.516 1.00 95.12 C
251
+ ATOM 250 NZ LYS A 31 -2.896 5.891 -6.711 1.00 95.12 N
252
+ ATOM 251 N LEU A 32 -7.805 0.115 -3.633 1.00 96.00 N
253
+ ATOM 252 CA LEU A 32 -9.195 -0.288 -3.432 1.00 96.00 C
254
+ ATOM 253 C LEU A 32 -9.453 -0.643 -1.972 1.00 96.00 C
255
+ ATOM 254 CB LEU A 32 -9.539 -1.480 -4.328 1.00 96.00 C
256
+ ATOM 255 O LEU A 32 -10.492 -0.279 -1.414 1.00 96.00 O
257
+ ATOM 256 CG LEU A 32 -9.539 -1.218 -5.836 1.00 96.00 C
258
+ ATOM 257 CD1 LEU A 32 -9.766 -2.520 -6.598 1.00 96.00 C
259
+ ATOM 258 CD2 LEU A 32 -10.602 -0.187 -6.199 1.00 96.00 C
260
+ ATOM 259 N ILE A 33 -8.531 -1.304 -1.395 1.00 94.62 N
261
+ ATOM 260 CA ILE A 33 -8.641 -1.690 0.008 1.00 94.62 C
262
+ ATOM 261 C ILE A 33 -8.609 -0.446 0.891 1.00 94.62 C
263
+ ATOM 262 CB ILE A 33 -7.512 -2.664 0.412 1.00 94.62 C
264
+ ATOM 263 O ILE A 33 -9.430 -0.302 1.801 1.00 94.62 O
265
+ ATOM 264 CG1 ILE A 33 -7.633 -3.979 -0.368 1.00 94.62 C
266
+ ATOM 265 CG2 ILE A 33 -7.535 -2.920 1.922 1.00 94.62 C
267
+ ATOM 266 CD1 ILE A 33 -6.469 -4.934 -0.155 1.00 94.62 C
268
+ ATOM 267 N ALA A 34 -7.594 0.473 0.667 1.00 93.81 N
269
+ ATOM 268 CA ALA A 34 -7.465 1.695 1.456 1.00 93.81 C
270
+ ATOM 269 C ALA A 34 -8.719 2.561 1.330 1.00 93.81 C
271
+ ATOM 270 CB ALA A 34 -6.230 2.482 1.024 1.00 93.81 C
272
+ ATOM 271 O ALA A 34 -9.211 3.096 2.326 1.00 93.81 O
273
+ ATOM 272 N ASN A 35 -9.305 2.652 0.089 1.00 93.19 N
274
+ ATOM 273 CA ASN A 35 -10.508 3.439 -0.151 1.00 93.19 C
275
+ ATOM 274 C ASN A 35 -11.711 2.859 0.583 1.00 93.19 C
276
+ ATOM 275 CB ASN A 35 -10.797 3.535 -1.651 1.00 93.19 C
277
+ ATOM 276 O ASN A 35 -12.547 3.604 1.104 1.00 93.19 O
278
+ ATOM 277 CG ASN A 35 -9.844 4.469 -2.369 1.00 93.19 C
279
+ ATOM 278 ND2 ASN A 35 -9.797 4.371 -3.693 1.00 93.19 N
280
+ ATOM 279 OD1 ASN A 35 -9.148 5.277 -1.741 1.00 93.19 O
281
+ ATOM 280 N ALA A 36 -11.828 1.576 0.605 1.00 93.50 N
282
+ ATOM 281 CA ALA A 36 -12.906 0.894 1.313 1.00 93.50 C
283
+ ATOM 282 C ALA A 36 -12.867 1.201 2.807 1.00 93.50 C
284
+ ATOM 283 CB ALA A 36 -12.828 -0.613 1.081 1.00 93.50 C
285
+ ATOM 284 O ALA A 36 -13.906 1.258 3.467 1.00 93.50 O
286
+ ATOM 285 N LYS A 37 -11.672 1.609 3.289 1.00 90.44 N
287
+ ATOM 286 CA LYS A 37 -11.492 1.883 4.711 1.00 90.44 C
288
+ ATOM 287 C LYS A 37 -11.453 3.385 4.984 1.00 90.44 C
289
+ ATOM 288 CB LYS A 37 -10.211 1.225 5.227 1.00 90.44 C
290
+ ATOM 289 O LYS A 37 -11.164 3.811 6.102 1.00 90.44 O
291
+ ATOM 290 CG LYS A 37 -10.195 -0.292 5.102 1.00 90.44 C
292
+ ATOM 291 CD LYS A 37 -11.133 -0.943 6.109 1.00 90.44 C
293
+ ATOM 292 CE LYS A 37 -10.969 -2.457 6.133 1.00 90.44 C
294
+ ATOM 293 NZ LYS A 37 -11.984 -3.113 7.008 1.00 90.44 N
295
+ ATOM 294 N THR A 38 -11.703 4.145 3.896 1.00 90.19 N
296
+ ATOM 295 CA THR A 38 -11.742 5.602 3.969 1.00 90.19 C
297
+ ATOM 296 C THR A 38 -10.398 6.160 4.426 1.00 90.19 C
298
+ ATOM 297 CB THR A 38 -12.852 6.082 4.922 1.00 90.19 C
299
+ ATOM 298 O THR A 38 -10.352 7.102 5.219 1.00 90.19 O
300
+ ATOM 299 CG2 THR A 38 -14.227 5.648 4.430 1.00 90.19 C
301
+ ATOM 300 OG1 THR A 38 -12.633 5.531 6.223 1.00 90.19 O
302
+ ATOM 301 N VAL A 39 -9.312 5.430 4.098 1.00 89.38 N
303
+ ATOM 302 CA VAL A 39 -7.961 5.875 4.414 1.00 89.38 C
304
+ ATOM 303 C VAL A 39 -7.418 6.734 3.277 1.00 89.38 C
305
+ ATOM 304 CB VAL A 39 -7.020 4.680 4.680 1.00 89.38 C
306
+ ATOM 305 O VAL A 39 -7.348 6.285 2.131 1.00 89.38 O
307
+ ATOM 306 CG1 VAL A 39 -5.598 5.164 4.953 1.00 89.38 C
308
+ ATOM 307 CG2 VAL A 39 -7.535 3.840 5.848 1.00 89.38 C
309
+ ATOM 308 N GLU A 40 -7.309 8.086 3.523 1.00 85.19 N
310
+ ATOM 309 CA GLU A 40 -6.625 8.992 2.607 1.00 85.19 C
311
+ ATOM 310 C GLU A 40 -5.262 9.398 3.152 1.00 85.19 C
312
+ ATOM 311 CB GLU A 40 -7.484 10.234 2.350 1.00 85.19 C
313
+ ATOM 312 O GLU A 40 -5.168 9.977 4.238 1.00 85.19 O
314
+ ATOM 313 CG GLU A 40 -8.766 9.953 1.579 1.00 85.19 C
315
+ ATOM 314 CD GLU A 40 -9.562 11.203 1.257 1.00 85.19 C
316
+ ATOM 315 OE1 GLU A 40 -10.641 11.094 0.624 1.00 85.19 O
317
+ ATOM 316 OE2 GLU A 40 -9.109 12.305 1.640 1.00 85.19 O
318
+ ATOM 317 N GLY A 41 -4.238 8.695 2.832 1.00 87.06 N
319
+ ATOM 318 CA GLY A 41 -2.926 8.984 3.391 1.00 87.06 C
320
+ ATOM 319 C GLY A 41 -1.818 8.961 2.355 1.00 87.06 C
321
+ ATOM 320 O GLY A 41 -2.086 8.953 1.152 1.00 87.06 O
322
+ ATOM 321 N VAL A 42 -0.649 9.281 2.836 1.00 92.88 N
323
+ ATOM 322 CA VAL A 42 0.562 9.273 2.021 1.00 92.88 C
324
+ ATOM 323 C VAL A 42 1.017 7.832 1.784 1.00 92.88 C
325
+ ATOM 324 CB VAL A 42 1.695 10.086 2.684 1.00 92.88 C
326
+ ATOM 325 O VAL A 42 1.179 7.062 2.732 1.00 92.88 O
327
+ ATOM 326 CG1 VAL A 42 2.967 10.031 1.837 1.00 92.88 C
328
+ ATOM 327 CG2 VAL A 42 1.257 11.531 2.898 1.00 92.88 C
329
+ ATOM 328 N TRP A 43 1.168 7.520 0.534 1.00 94.62 N
330
+ ATOM 329 CA TRP A 43 1.579 6.176 0.135 1.00 94.62 C
331
+ ATOM 330 C TRP A 43 3.092 6.102 -0.036 1.00 94.62 C
332
+ ATOM 331 CB TRP A 43 0.884 5.766 -1.166 1.00 94.62 C
333
+ ATOM 332 O TRP A 43 3.697 6.973 -0.666 1.00 94.62 O
334
+ ATOM 333 CG TRP A 43 -0.556 5.387 -0.993 1.00 94.62 C
335
+ ATOM 334 CD1 TRP A 43 -1.606 6.227 -0.746 1.00 94.62 C
336
+ ATOM 335 CD2 TRP A 43 -1.103 4.062 -1.049 1.00 94.62 C
337
+ ATOM 336 CE2 TRP A 43 -2.494 4.176 -0.828 1.00 94.62 C
338
+ ATOM 337 CE3 TRP A 43 -0.552 2.793 -1.266 1.00 94.62 C
339
+ ATOM 338 NE1 TRP A 43 -2.773 5.504 -0.646 1.00 94.62 N
340
+ ATOM 339 CH2 TRP A 43 -2.775 1.837 -1.032 1.00 94.62 C
341
+ ATOM 340 CZ2 TRP A 43 -3.342 3.066 -0.818 1.00 94.62 C
342
+ ATOM 341 CZ3 TRP A 43 -1.396 1.690 -1.255 1.00 94.62 C
343
+ ATOM 342 N THR A 44 3.660 5.141 0.574 1.00 96.31 N
344
+ ATOM 343 CA THR A 44 5.074 4.848 0.369 1.00 96.31 C
345
+ ATOM 344 C THR A 44 5.270 3.385 -0.020 1.00 96.31 C
346
+ ATOM 345 CB THR A 44 5.898 5.160 1.632 1.00 96.31 C
347
+ ATOM 346 O THR A 44 4.613 2.496 0.526 1.00 96.31 O
348
+ ATOM 347 CG2 THR A 44 7.391 4.957 1.379 1.00 96.31 C
349
+ ATOM 348 OG1 THR A 44 5.672 6.520 2.020 1.00 96.31 O
350
+ ATOM 349 N LEU A 45 6.055 3.227 -1.000 1.00 96.69 N
351
+ ATOM 350 CA LEU A 45 6.410 1.868 -1.399 1.00 96.69 C
352
+ ATOM 351 C LEU A 45 7.875 1.577 -1.099 1.00 96.69 C
353
+ ATOM 352 CB LEU A 45 6.129 1.657 -2.891 1.00 96.69 C
354
+ ATOM 353 O LEU A 45 8.758 2.332 -1.512 1.00 96.69 O
355
+ ATOM 354 CG LEU A 45 6.672 0.367 -3.506 1.00 96.69 C
356
+ ATOM 355 CD1 LEU A 45 5.992 -0.846 -2.883 1.00 96.69 C
357
+ ATOM 356 CD2 LEU A 45 6.484 0.374 -5.020 1.00 96.69 C
358
+ ATOM 357 N LYS A 46 8.070 0.595 -0.286 1.00 97.19 N
359
+ ATOM 358 CA LYS A 46 9.406 0.020 -0.143 1.00 97.19 C
360
+ ATOM 359 C LYS A 46 9.594 -1.172 -1.077 1.00 97.19 C
361
+ ATOM 360 CB LYS A 46 9.656 -0.406 1.305 1.00 97.19 C
362
+ ATOM 361 O LYS A 46 9.164 -2.285 -0.766 1.00 97.19 O
363
+ ATOM 362 CG LYS A 46 9.727 0.755 2.287 1.00 97.19 C
364
+ ATOM 363 CD LYS A 46 10.078 0.278 3.691 1.00 97.19 C
365
+ ATOM 364 CE LYS A 46 10.109 1.432 4.684 1.00 97.19 C
366
+ ATOM 365 NZ LYS A 46 10.484 0.974 6.055 1.00 97.19 N
367
+ ATOM 366 N ASP A 47 10.242 -0.862 -2.201 1.00 95.00 N
368
+ ATOM 367 CA ASP A 47 10.312 -1.826 -3.295 1.00 95.00 C
369
+ ATOM 368 C ASP A 47 11.203 -3.014 -2.930 1.00 95.00 C
370
+ ATOM 369 CB ASP A 47 10.828 -1.157 -4.570 1.00 95.00 C
371
+ ATOM 370 O ASP A 47 10.984 -4.129 -3.408 1.00 95.00 O
372
+ ATOM 371 CG ASP A 47 10.625 -2.010 -5.812 1.00 95.00 C
373
+ ATOM 372 OD1 ASP A 47 9.555 -2.639 -5.953 1.00 95.00 O
374
+ ATOM 373 OD2 ASP A 47 11.547 -2.055 -6.656 1.00 95.00 O
375
+ ATOM 374 N GLU A 48 12.211 -2.854 -2.021 1.00 96.12 N
376
+ ATOM 375 CA GLU A 48 13.117 -3.920 -1.617 1.00 96.12 C
377
+ ATOM 376 C GLU A 48 12.359 -5.082 -0.979 1.00 96.12 C
378
+ ATOM 377 CB GLU A 48 14.180 -3.385 -0.648 1.00 96.12 C
379
+ ATOM 378 O GLU A 48 12.688 -6.246 -1.218 1.00 96.12 O
380
+ ATOM 379 CG GLU A 48 15.086 -2.326 -1.253 1.00 96.12 C
381
+ ATOM 380 CD GLU A 48 16.062 -1.723 -0.250 1.00 96.12 C
382
+ ATOM 381 OE1 GLU A 48 16.875 -0.863 -0.641 1.00 96.12 O
383
+ ATOM 382 OE2 GLU A 48 15.992 -2.113 0.938 1.00 96.12 O
384
+ ATOM 383 N ILE A 49 11.312 -4.773 -0.233 1.00 97.12 N
385
+ ATOM 384 CA ILE A 49 10.578 -5.816 0.468 1.00 97.12 C
386
+ ATOM 385 C ILE A 49 9.133 -5.844 -0.028 1.00 97.12 C
387
+ ATOM 386 CB ILE A 49 10.609 -5.605 1.998 1.00 97.12 C
388
+ ATOM 387 O ILE A 49 8.281 -6.527 0.551 1.00 97.12 O
389
+ ATOM 388 CG1 ILE A 49 10.055 -4.223 2.359 1.00 97.12 C
390
+ ATOM 389 CG2 ILE A 49 12.039 -5.781 2.533 1.00 97.12 C
391
+ ATOM 390 CD1 ILE A 49 9.797 -4.027 3.848 1.00 97.12 C
392
+ ATOM 391 N LYS A 50 8.781 -5.199 -1.081 1.00 96.88 N
393
+ ATOM 392 CA LYS A 50 7.492 -5.176 -1.763 1.00 96.88 C
394
+ ATOM 393 C LYS A 50 6.363 -4.844 -0.791 1.00 96.88 C
395
+ ATOM 394 CB LYS A 50 7.219 -6.520 -2.443 1.00 96.88 C
396
+ ATOM 395 O LYS A 50 5.324 -5.508 -0.785 1.00 96.88 O
397
+ ATOM 396 CG LYS A 50 8.328 -6.977 -3.379 1.00 96.88 C
398
+ ATOM 397 CD LYS A 50 8.539 -5.988 -4.520 1.00 96.88 C
399
+ ATOM 398 CE LYS A 50 9.586 -6.484 -5.504 1.00 96.88 C
400
+ ATOM 399 NZ LYS A 50 10.000 -5.418 -6.461 1.00 96.88 N
401
+ ATOM 400 N THR A 51 6.520 -3.725 0.081 1.00 98.12 N
402
+ ATOM 401 CA THR A 51 5.555 -3.312 1.094 1.00 98.12 C
403
+ ATOM 402 C THR A 51 5.059 -1.895 0.825 1.00 98.12 C
404
+ ATOM 403 CB THR A 51 6.160 -3.389 2.508 1.00 98.12 C
405
+ ATOM 404 O THR A 51 5.859 -0.969 0.682 1.00 98.12 O
406
+ ATOM 405 CG2 THR A 51 5.148 -2.961 3.564 1.00 98.12 C
407
+ ATOM 406 OG1 THR A 51 6.570 -4.734 2.773 1.00 98.12 O
408
+ ATOM 407 N PHE A 52 3.707 -1.790 0.673 1.00 97.44 N
409
+ ATOM 408 CA PHE A 52 3.029 -0.500 0.637 1.00 97.44 C
410
+ ATOM 409 C PHE A 52 2.592 -0.078 2.035 1.00 97.44 C
411
+ ATOM 410 CB PHE A 52 1.817 -0.554 -0.299 1.00 97.44 C
412
+ ATOM 411 O PHE A 52 2.055 -0.888 2.793 1.00 97.44 O
413
+ ATOM 412 CG PHE A 52 2.180 -0.662 -1.755 1.00 97.44 C
414
+ ATOM 413 CD1 PHE A 52 2.217 0.469 -2.562 1.00 97.44 C
415
+ ATOM 414 CD2 PHE A 52 2.480 -1.895 -2.318 1.00 97.44 C
416
+ ATOM 415 CE1 PHE A 52 2.553 0.372 -3.910 1.00 97.44 C
417
+ ATOM 416 CE2 PHE A 52 2.816 -2.000 -3.666 1.00 97.44 C
418
+ ATOM 417 CZ PHE A 52 2.852 -0.865 -4.461 1.00 97.44 C
419
+ ATOM 418 N THR A 53 2.910 1.214 2.375 1.00 97.31 N
420
+ ATOM 419 CA THR A 53 2.463 1.784 3.641 1.00 97.31 C
421
+ ATOM 420 C THR A 53 1.640 3.047 3.404 1.00 97.31 C
422
+ ATOM 421 CB THR A 53 3.656 2.111 4.559 1.00 97.31 C
423
+ ATOM 422 O THR A 53 2.047 3.926 2.643 1.00 97.31 O
424
+ ATOM 423 CG2 THR A 53 3.184 2.607 5.922 1.00 97.31 C
425
+ ATOM 424 OG1 THR A 53 4.449 0.930 4.742 1.00 97.31 O
426
+ ATOM 425 N VAL A 54 0.491 3.016 3.975 1.00 95.38 N
427
+ ATOM 426 CA VAL A 54 -0.373 4.188 3.916 1.00 95.38 C
428
+ ATOM 427 C VAL A 54 -0.615 4.723 5.328 1.00 95.38 C
429
+ ATOM 428 CB VAL A 54 -1.720 3.869 3.229 1.00 95.38 C
430
+ ATOM 429 O VAL A 54 -1.058 3.984 6.211 1.00 95.38 O
431
+ ATOM 430 CG1 VAL A 54 -2.562 5.133 3.080 1.00 95.38 C
432
+ ATOM 431 CG2 VAL A 54 -1.481 3.217 1.868 1.00 95.38 C
433
+ ATOM 432 N THR A 55 -0.247 5.938 5.535 1.00 93.94 N
434
+ ATOM 433 CA THR A 55 -0.470 6.555 6.836 1.00 93.94 C
435
+ ATOM 434 C THR A 55 -1.568 7.613 6.754 1.00 93.94 C
436
+ ATOM 435 CB THR A 55 0.821 7.195 7.383 1.00 93.94 C
437
+ ATOM 436 O THR A 55 -1.499 8.523 5.926 1.00 93.94 O
438
+ ATOM 437 CG2 THR A 55 0.604 7.766 8.781 1.00 93.94 C
439
+ ATOM 438 OG1 THR A 55 1.852 6.203 7.438 1.00 93.94 O
440
+ ATOM 439 N GLU A 56 -2.689 7.348 7.379 1.00 87.19 N
441
+ ATOM 440 CA GLU A 56 -3.721 8.375 7.480 1.00 87.19 C
442
+ ATOM 441 C GLU A 56 -3.195 9.617 8.203 1.00 87.19 C
443
+ ATOM 442 CB GLU A 56 -4.953 7.832 8.203 1.00 87.19 C
444
+ ATOM 443 O GLU A 56 -2.346 9.508 9.086 1.00 87.19 O
445
+ ATOM 444 CG GLU A 56 -6.160 8.758 8.148 1.00 87.19 C
446
+ ATOM 445 CD GLU A 56 -7.398 8.172 8.805 1.00 87.19 C
447
+ ATOM 446 OE1 GLU A 56 -8.492 8.773 8.688 1.00 87.19 O
448
+ ATOM 447 OE2 GLU A 56 -7.277 7.102 9.438 1.00 87.19 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 94.99232142857143,
6
+ "mean_plddt_core": 93.30090909090909,
7
+ "mean_plddt_switch_3A": 95.38399999999999,
8
+ "mean_plddt_switch_2A": 95.4190476190476,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.0125511588758025,
12
+ "rmsd_switch_3A": 8.283273363293219,
13
+ "rmsd_switch_2A": 8.498024272101112,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39031,
18
+ "tmalign_tm2": 0.39031,
19
+ "tmalign_aligned_len": 35,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7486089580369788,
25
+ "rmsd_switch_3A": 1.4539146679311994,
26
+ "rmsd_switch_2A": 1.517227066136809,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.74382,
31
+ "tmalign_tm2": 0.74382,
32
+ "tmalign_aligned_len": 56,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_002_alphafold2_ptm_model_5_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 11.539 0.535 -4.961 1.00 94.19 N
3
+ ATOM 2 CA THR A 1 10.305 1.167 -5.418 1.00 94.19 C
4
+ ATOM 3 C THR A 1 9.305 1.298 -4.273 1.00 94.19 C
5
+ ATOM 4 CB THR A 1 9.664 0.373 -6.570 1.00 94.19 C
6
+ ATOM 5 O THR A 1 9.125 0.361 -3.492 1.00 94.19 O
7
+ ATOM 6 CG2 THR A 1 8.461 1.110 -7.145 1.00 94.19 C
8
+ ATOM 7 OG1 THR A 1 10.633 0.188 -7.613 1.00 94.19 O
9
+ ATOM 8 N THR A 2 8.961 2.504 -4.152 1.00 97.06 N
10
+ ATOM 9 CA THR A 2 8.055 2.770 -3.043 1.00 97.06 C
11
+ ATOM 10 C THR A 2 6.605 2.516 -3.457 1.00 97.06 C
12
+ ATOM 11 CB THR A 2 8.195 4.215 -2.535 1.00 97.06 C
13
+ ATOM 12 O THR A 2 6.117 3.107 -4.422 1.00 97.06 O
14
+ ATOM 13 CG2 THR A 2 7.301 4.469 -1.327 1.00 97.06 C
15
+ ATOM 14 OG1 THR A 2 9.562 4.449 -2.162 1.00 97.06 O
16
+ ATOM 15 N TYR A 3 6.012 1.562 -2.748 1.00 97.81 N
17
+ ATOM 16 CA TYR A 3 4.625 1.209 -3.018 1.00 97.81 C
18
+ ATOM 17 C TYR A 3 3.707 1.723 -1.913 1.00 97.81 C
19
+ ATOM 18 CB TYR A 3 4.469 -0.308 -3.160 1.00 97.81 C
20
+ ATOM 19 O TYR A 3 4.113 1.820 -0.754 1.00 97.81 O
21
+ ATOM 20 CG TYR A 3 5.086 -0.864 -4.422 1.00 97.81 C
22
+ ATOM 21 CD1 TYR A 3 4.336 -0.995 -5.586 1.00 97.81 C
23
+ ATOM 22 CD2 TYR A 3 6.418 -1.262 -4.449 1.00 97.81 C
24
+ ATOM 23 CE1 TYR A 3 4.898 -1.509 -6.750 1.00 97.81 C
25
+ ATOM 24 CE2 TYR A 3 6.992 -1.777 -5.605 1.00 97.81 C
26
+ ATOM 25 OH TYR A 3 6.789 -2.406 -7.898 1.00 97.81 O
27
+ ATOM 26 CZ TYR A 3 6.227 -1.896 -6.750 1.00 97.81 C
28
+ ATOM 27 N LYS A 4 2.518 2.025 -2.336 1.00 98.12 N
29
+ ATOM 28 CA LYS A 4 1.515 2.545 -1.410 1.00 98.12 C
30
+ ATOM 29 C LYS A 4 0.236 1.712 -1.463 1.00 98.12 C
31
+ ATOM 30 CB LYS A 4 1.199 4.008 -1.725 1.00 98.12 C
32
+ ATOM 31 O LYS A 4 -0.178 1.269 -2.537 1.00 98.12 O
33
+ ATOM 32 CG LYS A 4 0.200 4.645 -0.771 1.00 98.12 C
34
+ ATOM 33 CD LYS A 4 -0.163 6.059 -1.204 1.00 98.12 C
35
+ ATOM 34 CE LYS A 4 1.002 7.020 -1.009 1.00 98.12 C
36
+ ATOM 35 NZ LYS A 4 0.648 8.414 -1.422 1.00 98.12 N
37
+ ATOM 36 N LEU A 5 -0.302 1.463 -0.276 1.00 97.50 N
38
+ ATOM 37 CA LEU A 5 -1.588 0.789 -0.142 1.00 97.50 C
39
+ ATOM 38 C LEU A 5 -2.633 1.726 0.456 1.00 97.50 C
40
+ ATOM 39 CB LEU A 5 -1.449 -0.462 0.729 1.00 97.50 C
41
+ ATOM 40 O LEU A 5 -2.398 2.340 1.499 1.00 97.50 O
42
+ ATOM 41 CG LEU A 5 -2.750 -1.178 1.101 1.00 97.50 C
43
+ ATOM 42 CD1 LEU A 5 -3.383 -1.803 -0.138 1.00 97.50 C
44
+ ATOM 43 CD2 LEU A 5 -2.492 -2.236 2.168 1.00 97.50 C
45
+ ATOM 44 N ILE A 6 -3.756 1.761 -0.243 1.00 97.06 N
46
+ ATOM 45 CA ILE A 6 -4.918 2.488 0.256 1.00 97.06 C
47
+ ATOM 46 C ILE A 6 -6.051 1.508 0.555 1.00 97.06 C
48
+ ATOM 47 CB ILE A 6 -5.391 3.559 -0.752 1.00 97.06 C
49
+ ATOM 48 O ILE A 6 -6.520 0.798 -0.339 1.00 97.06 O
50
+ ATOM 49 CG1 ILE A 6 -4.262 4.559 -1.034 1.00 97.06 C
51
+ ATOM 50 CG2 ILE A 6 -6.641 4.273 -0.235 1.00 97.06 C
52
+ ATOM 51 CD1 ILE A 6 -4.570 5.535 -2.160 1.00 97.06 C
53
+ ATOM 52 N LEU A 7 -6.426 1.531 1.790 1.00 95.50 N
54
+ ATOM 53 CA LEU A 7 -7.559 0.698 2.174 1.00 95.50 C
55
+ ATOM 54 C LEU A 7 -8.812 1.544 2.381 1.00 95.50 C
56
+ ATOM 55 CB LEU A 7 -7.242 -0.084 3.451 1.00 95.50 C
57
+ ATOM 56 O LEU A 7 -8.859 2.377 3.289 1.00 95.50 O
58
+ ATOM 57 CG LEU A 7 -6.156 -1.155 3.338 1.00 95.50 C
59
+ ATOM 58 CD1 LEU A 7 -5.719 -1.615 4.727 1.00 95.50 C
60
+ ATOM 59 CD2 LEU A 7 -6.648 -2.334 2.510 1.00 95.50 C
61
+ ATOM 60 N ASN A 8 -9.758 1.356 1.519 1.00 94.50 N
62
+ ATOM 61 CA ASN A 8 -11.039 2.027 1.684 1.00 94.50 C
63
+ ATOM 62 C ASN A 8 -12.047 1.141 2.416 1.00 94.50 C
64
+ ATOM 63 CB ASN A 8 -11.602 2.455 0.326 1.00 94.50 C
65
+ ATOM 64 O ASN A 8 -12.734 0.330 1.793 1.00 94.50 O
66
+ ATOM 65 CG ASN A 8 -10.812 3.590 -0.299 1.00 94.50 C
67
+ ATOM 66 ND2 ASN A 8 -10.555 3.488 -1.598 1.00 94.50 N
68
+ ATOM 67 OD1 ASN A 8 -10.438 4.547 0.380 1.00 94.50 O
69
+ ATOM 68 N LEU A 9 -12.062 1.333 3.633 1.00 90.56 N
70
+ ATOM 69 CA LEU A 9 -12.977 0.558 4.469 1.00 90.56 C
71
+ ATOM 70 C LEU A 9 -14.320 1.268 4.613 1.00 90.56 C
72
+ ATOM 71 CB LEU A 9 -12.359 0.315 5.848 1.00 90.56 C
73
+ ATOM 72 O LEU A 9 -14.430 2.461 4.320 1.00 90.56 O
74
+ ATOM 73 CG LEU A 9 -10.945 -0.267 5.871 1.00 90.56 C
75
+ ATOM 74 CD1 LEU A 9 -10.391 -0.250 7.289 1.00 90.56 C
76
+ ATOM 75 CD2 LEU A 9 -10.945 -1.683 5.305 1.00 90.56 C
77
+ ATOM 76 N LYS A 10 -15.406 0.603 4.898 1.00 88.88 N
78
+ ATOM 77 CA LYS A 10 -16.734 1.188 5.016 1.00 88.88 C
79
+ ATOM 78 C LYS A 10 -16.734 2.365 5.988 1.00 88.88 C
80
+ ATOM 79 CB LYS A 10 -17.750 0.133 5.473 1.00 88.88 C
81
+ ATOM 80 O LYS A 10 -17.328 3.408 5.703 1.00 88.88 O
82
+ ATOM 81 CG LYS A 10 -18.125 -0.868 4.391 1.00 88.88 C
83
+ ATOM 82 CD LYS A 10 -19.219 -1.818 4.867 1.00 88.88 C
84
+ ATOM 83 CE LYS A 10 -19.562 -2.855 3.807 1.00 88.88 C
85
+ ATOM 84 NZ LYS A 10 -20.641 -3.779 4.262 1.00 88.88 N
86
+ ATOM 85 N GLN A 11 -15.961 2.285 7.043 1.00 91.62 N
87
+ ATOM 86 CA GLN A 11 -16.062 3.309 8.078 1.00 91.62 C
88
+ ATOM 87 C GLN A 11 -14.734 4.020 8.281 1.00 91.62 C
89
+ ATOM 88 CB GLN A 11 -16.547 2.691 9.391 1.00 91.62 C
90
+ ATOM 89 O GLN A 11 -14.641 4.953 9.078 1.00 91.62 O
91
+ ATOM 90 CG GLN A 11 -17.938 2.094 9.328 1.00 91.62 C
92
+ ATOM 91 CD GLN A 11 -18.391 1.505 10.648 1.00 91.62 C
93
+ ATOM 92 NE2 GLN A 11 -18.922 0.284 10.609 1.00 91.62 N
94
+ ATOM 93 OE1 GLN A 11 -18.266 2.141 11.703 1.00 91.62 O
95
+ ATOM 94 N ALA A 12 -13.727 3.623 7.445 1.00 91.44 N
96
+ ATOM 95 CA ALA A 12 -12.414 4.234 7.633 1.00 91.44 C
97
+ ATOM 96 C ALA A 12 -11.578 4.133 6.363 1.00 91.44 C
98
+ ATOM 97 CB ALA A 12 -11.688 3.576 8.805 1.00 91.44 C
99
+ ATOM 98 O ALA A 12 -11.984 3.488 5.395 1.00 91.44 O
100
+ ATOM 99 N LYS A 13 -10.602 4.984 6.387 1.00 93.69 N
101
+ ATOM 100 CA LYS A 13 -9.578 4.941 5.344 1.00 93.69 C
102
+ ATOM 101 C LYS A 13 -8.180 4.844 5.949 1.00 93.69 C
103
+ ATOM 102 CB LYS A 13 -9.680 6.172 4.445 1.00 93.69 C
104
+ ATOM 103 O LYS A 13 -7.824 5.625 6.832 1.00 93.69 O
105
+ ATOM 104 CG LYS A 13 -8.758 6.125 3.230 1.00 93.69 C
106
+ ATOM 105 CD LYS A 13 -8.945 7.348 2.342 1.00 93.69 C
107
+ ATOM 106 CE LYS A 13 -7.945 7.367 1.197 1.00 93.69 C
108
+ ATOM 107 NZ LYS A 13 -8.156 8.539 0.294 1.00 93.69 N
109
+ ATOM 108 N GLU A 14 -7.469 3.857 5.422 1.00 95.38 N
110
+ ATOM 109 CA GLU A 14 -6.117 3.646 5.926 1.00 95.38 C
111
+ ATOM 110 C GLU A 14 -5.105 3.578 4.785 1.00 95.38 C
112
+ ATOM 111 CB GLU A 14 -6.051 2.367 6.766 1.00 95.38 C
113
+ ATOM 112 O GLU A 14 -5.453 3.213 3.662 1.00 95.38 O
114
+ ATOM 113 CG GLU A 14 -6.926 2.400 8.008 1.00 95.38 C
115
+ ATOM 114 CD GLU A 14 -6.719 1.200 8.922 1.00 95.38 C
116
+ ATOM 115 OE1 GLU A 14 -7.438 1.082 9.938 1.00 95.38 O
117
+ ATOM 116 OE2 GLU A 14 -5.832 0.373 8.609 1.00 95.38 O
118
+ ATOM 117 N GLU A 15 -3.871 3.900 5.238 1.00 96.44 N
119
+ ATOM 118 CA GLU A 15 -2.809 3.877 4.234 1.00 96.44 C
120
+ ATOM 119 C GLU A 15 -1.534 3.256 4.797 1.00 96.44 C
121
+ ATOM 120 CB GLU A 15 -2.523 5.293 3.723 1.00 96.44 C
122
+ ATOM 121 O GLU A 15 -1.276 3.336 6.000 1.00 96.44 O
123
+ ATOM 122 CG GLU A 15 -3.727 5.969 3.084 1.00 96.44 C
124
+ ATOM 123 CD GLU A 15 -3.461 7.410 2.682 1.00 96.44 C
125
+ ATOM 124 OE1 GLU A 15 -4.398 8.094 2.207 1.00 96.44 O
126
+ ATOM 125 OE2 GLU A 15 -2.305 7.863 2.844 1.00 96.44 O
127
+ ATOM 126 N ALA A 16 -0.804 2.643 3.816 1.00 95.88 N
128
+ ATOM 127 CA ALA A 16 0.498 2.080 4.164 1.00 95.88 C
129
+ ATOM 128 C ALA A 16 1.501 2.275 3.031 1.00 95.88 C
130
+ ATOM 129 CB ALA A 16 0.363 0.596 4.500 1.00 95.88 C
131
+ ATOM 130 O ALA A 16 1.148 2.164 1.855 1.00 95.88 O
132
+ ATOM 131 N ILE A 17 2.727 2.627 3.502 1.00 97.44 N
133
+ ATOM 132 CA ILE A 17 3.783 2.820 2.512 1.00 97.44 C
134
+ ATOM 133 C ILE A 17 4.957 1.896 2.824 1.00 97.44 C
135
+ ATOM 134 CB ILE A 17 4.254 4.289 2.471 1.00 97.44 C
136
+ ATOM 135 O ILE A 17 5.398 1.807 3.971 1.00 97.44 O
137
+ ATOM 136 CG1 ILE A 17 3.078 5.223 2.160 1.00 97.44 C
138
+ ATOM 137 CG2 ILE A 17 5.379 4.469 1.445 1.00 97.44 C
139
+ ATOM 138 CD1 ILE A 17 3.393 6.699 2.342 1.00 97.44 C
140
+ ATOM 139 N LYS A 18 5.430 1.281 1.740 1.00 97.56 N
141
+ ATOM 140 CA LYS A 18 6.543 0.358 1.954 1.00 97.56 C
142
+ ATOM 141 C LYS A 18 7.418 0.257 0.709 1.00 97.56 C
143
+ ATOM 142 CB LYS A 18 6.020 -1.026 2.344 1.00 97.56 C
144
+ ATOM 143 O LYS A 18 6.910 0.230 -0.414 1.00 97.56 O
145
+ ATOM 144 CG LYS A 18 7.113 -2.000 2.766 1.00 97.56 C
146
+ ATOM 145 CD LYS A 18 7.652 -1.670 4.152 1.00 97.56 C
147
+ ATOM 146 CE LYS A 18 8.570 -2.766 4.668 1.00 97.56 C
148
+ ATOM 147 NZ LYS A 18 9.266 -2.355 5.926 1.00 97.56 N
149
+ ATOM 148 N GLU A 19 8.766 0.143 0.993 1.00 97.38 N
150
+ ATOM 149 CA GLU A 19 9.688 -0.096 -0.115 1.00 97.38 C
151
+ ATOM 150 C GLU A 19 9.773 -1.582 -0.450 1.00 97.38 C
152
+ ATOM 151 CB GLU A 19 11.078 0.451 0.215 1.00 97.38 C
153
+ ATOM 152 O GLU A 19 10.086 -2.402 0.416 1.00 97.38 O
154
+ ATOM 153 CG GLU A 19 11.156 1.971 0.231 1.00 97.38 C
155
+ ATOM 154 CD GLU A 19 12.578 2.498 0.379 1.00 97.38 C
156
+ ATOM 155 OE1 GLU A 19 13.023 3.283 -0.487 1.00 97.38 O
157
+ ATOM 156 OE2 GLU A 19 13.242 2.125 1.369 1.00 97.38 O
158
+ ATOM 157 N LEU A 20 9.531 -1.814 -1.749 1.00 95.81 N
159
+ ATOM 158 CA LEU A 20 9.578 -3.209 -2.172 1.00 95.81 C
160
+ ATOM 159 C LEU A 20 10.266 -3.342 -3.527 1.00 95.81 C
161
+ ATOM 160 CB LEU A 20 8.172 -3.803 -2.240 1.00 95.81 C
162
+ ATOM 161 O LEU A 20 10.438 -2.352 -4.242 1.00 95.81 O
163
+ ATOM 162 CG LEU A 20 7.418 -3.912 -0.915 1.00 95.81 C
164
+ ATOM 163 CD1 LEU A 20 5.918 -4.039 -1.167 1.00 95.81 C
165
+ ATOM 164 CD2 LEU A 20 7.930 -5.094 -0.102 1.00 95.81 C
166
+ ATOM 165 N VAL A 21 10.523 -4.641 -3.842 1.00 95.62 N
167
+ ATOM 166 CA VAL A 21 11.375 -4.918 -4.996 1.00 95.62 C
168
+ ATOM 167 C VAL A 21 10.547 -4.828 -6.277 1.00 95.62 C
169
+ ATOM 168 CB VAL A 21 12.047 -6.305 -4.891 1.00 95.62 C
170
+ ATOM 169 O VAL A 21 11.031 -4.359 -7.309 1.00 95.62 O
171
+ ATOM 170 CG1 VAL A 21 13.078 -6.320 -3.764 1.00 95.62 C
172
+ ATOM 171 CG2 VAL A 21 10.992 -7.391 -4.672 1.00 95.62 C
173
+ ATOM 172 N ASP A 22 9.312 -5.324 -6.207 1.00 95.44 N
174
+ ATOM 173 CA ASP A 22 8.469 -5.352 -7.402 1.00 95.44 C
175
+ ATOM 174 C ASP A 22 6.992 -5.426 -7.031 1.00 95.44 C
176
+ ATOM 175 CB ASP A 22 8.852 -6.535 -8.297 1.00 95.44 C
177
+ ATOM 176 O ASP A 22 6.648 -5.590 -5.855 1.00 95.44 O
178
+ ATOM 177 CG ASP A 22 8.727 -7.875 -7.590 1.00 95.44 C
179
+ ATOM 178 OD1 ASP A 22 7.590 -8.289 -7.266 1.00 95.44 O
180
+ ATOM 179 OD2 ASP A 22 9.766 -8.516 -7.359 1.00 95.44 O
181
+ ATOM 180 N ALA A 23 6.082 -5.281 -7.984 1.00 93.56 N
182
+ ATOM 181 CA ALA A 23 4.637 -5.230 -7.773 1.00 93.56 C
183
+ ATOM 182 C ALA A 23 4.117 -6.559 -7.230 1.00 93.56 C
184
+ ATOM 183 CB ALA A 23 3.924 -4.871 -9.070 1.00 93.56 C
185
+ ATOM 184 O ALA A 23 3.217 -6.578 -6.387 1.00 93.56 O
186
+ ATOM 185 N GLY A 24 4.695 -7.648 -7.762 1.00 95.00 N
187
+ ATOM 186 CA GLY A 24 4.273 -8.945 -7.266 1.00 95.00 C
188
+ ATOM 187 C GLY A 24 4.508 -9.117 -5.773 1.00 95.00 C
189
+ ATOM 188 O GLY A 24 3.633 -9.609 -5.059 1.00 95.00 O
190
+ ATOM 189 N THR A 25 5.746 -8.734 -5.309 1.00 96.25 N
191
+ ATOM 190 CA THR A 25 6.070 -8.805 -3.887 1.00 96.25 C
192
+ ATOM 191 C THR A 25 5.215 -7.820 -3.090 1.00 96.25 C
193
+ ATOM 192 CB THR A 25 7.559 -8.508 -3.641 1.00 96.25 C
194
+ ATOM 193 O THR A 25 4.773 -8.133 -1.981 1.00 96.25 O
195
+ ATOM 194 CG2 THR A 25 7.926 -8.703 -2.174 1.00 96.25 C
196
+ ATOM 195 OG1 THR A 25 8.359 -9.391 -4.441 1.00 96.25 O
197
+ ATOM 196 N ALA A 26 4.926 -6.668 -3.625 1.00 95.69 N
198
+ ATOM 197 CA ALA A 26 4.082 -5.656 -2.996 1.00 95.69 C
199
+ ATOM 198 C ALA A 26 2.652 -6.164 -2.820 1.00 95.69 C
200
+ ATOM 199 CB ALA A 26 4.090 -4.367 -3.818 1.00 95.69 C
201
+ ATOM 200 O ALA A 26 2.047 -5.980 -1.762 1.00 95.69 O
202
+ ATOM 201 N GLU A 27 2.139 -6.781 -3.812 1.00 94.50 N
203
+ ATOM 202 CA GLU A 27 0.780 -7.309 -3.752 1.00 94.50 C
204
+ ATOM 203 C GLU A 27 0.640 -8.344 -2.639 1.00 94.50 C
205
+ ATOM 204 CB GLU A 27 0.383 -7.926 -5.094 1.00 94.50 C
206
+ ATOM 205 O GLU A 27 -0.311 -8.297 -1.855 1.00 94.50 O
207
+ ATOM 206 CG GLU A 27 -1.049 -8.438 -5.137 1.00 94.50 C
208
+ ATOM 207 CD GLU A 27 -1.465 -8.945 -6.508 1.00 94.50 C
209
+ ATOM 208 OE1 GLU A 27 -2.629 -9.383 -6.668 1.00 94.50 O
210
+ ATOM 209 OE2 GLU A 27 -0.621 -8.906 -7.430 1.00 94.50 O
211
+ ATOM 210 N LYS A 28 1.574 -9.320 -2.549 1.00 95.50 N
212
+ ATOM 211 CA LYS A 28 1.536 -10.344 -1.508 1.00 95.50 C
213
+ ATOM 212 C LYS A 28 1.611 -9.711 -0.119 1.00 95.50 C
214
+ ATOM 213 CB LYS A 28 2.678 -11.344 -1.694 1.00 95.50 C
215
+ ATOM 214 O LYS A 28 0.893 -10.125 0.794 1.00 95.50 O
216
+ ATOM 215 CG LYS A 28 2.512 -12.258 -2.900 1.00 95.50 C
217
+ ATOM 216 CD LYS A 28 3.656 -13.258 -3.008 1.00 95.50 C
218
+ ATOM 217 CE LYS A 28 3.510 -14.141 -4.234 1.00 95.50 C
219
+ ATOM 218 NZ LYS A 28 4.664 -15.078 -4.383 1.00 95.50 N
220
+ ATOM 219 N TYR A 29 2.488 -8.758 -0.002 1.00 95.12 N
221
+ ATOM 220 CA TYR A 29 2.662 -8.062 1.270 1.00 95.12 C
222
+ ATOM 221 C TYR A 29 1.388 -7.332 1.671 1.00 95.12 C
223
+ ATOM 222 CB TYR A 29 3.830 -7.078 1.188 1.00 95.12 C
224
+ ATOM 223 O TYR A 29 0.905 -7.484 2.795 1.00 95.12 O
225
+ ATOM 224 CG TYR A 29 4.055 -6.297 2.463 1.00 95.12 C
226
+ ATOM 225 CD1 TYR A 29 3.510 -5.027 2.631 1.00 95.12 C
227
+ ATOM 226 CD2 TYR A 29 4.812 -6.832 3.498 1.00 95.12 C
228
+ ATOM 227 CE1 TYR A 29 3.715 -4.305 3.801 1.00 95.12 C
229
+ ATOM 228 CE2 TYR A 29 5.027 -6.117 4.672 1.00 95.12 C
230
+ ATOM 229 OH TYR A 29 4.684 -4.148 5.977 1.00 95.12 O
231
+ ATOM 230 CZ TYR A 29 4.473 -4.859 4.816 1.00 95.12 C
232
+ ATOM 231 N PHE A 30 0.816 -6.535 0.742 1.00 95.62 N
233
+ ATOM 232 CA PHE A 30 -0.339 -5.703 1.059 1.00 95.62 C
234
+ ATOM 233 C PHE A 30 -1.585 -6.559 1.256 1.00 95.62 C
235
+ ATOM 234 CB PHE A 30 -0.581 -4.676 -0.049 1.00 95.62 C
236
+ ATOM 235 O PHE A 30 -2.463 -6.215 2.049 1.00 95.62 O
237
+ ATOM 236 CG PHE A 30 0.475 -3.605 -0.125 1.00 95.62 C
238
+ ATOM 237 CD1 PHE A 30 1.098 -3.141 1.027 1.00 95.62 C
239
+ ATOM 238 CD2 PHE A 30 0.845 -3.062 -1.349 1.00 95.62 C
240
+ ATOM 239 CE1 PHE A 30 2.076 -2.150 0.961 1.00 95.62 C
241
+ ATOM 240 CE2 PHE A 30 1.820 -2.072 -1.423 1.00 95.62 C
242
+ ATOM 241 CZ PHE A 30 2.434 -1.618 -0.267 1.00 95.62 C
243
+ ATOM 242 N LYS A 31 -1.711 -7.703 0.637 1.00 93.81 N
244
+ ATOM 243 CA LYS A 31 -2.814 -8.625 0.870 1.00 93.81 C
245
+ ATOM 244 C LYS A 31 -2.777 -9.188 2.291 1.00 93.81 C
246
+ ATOM 245 CB LYS A 31 -2.777 -9.773 -0.143 1.00 93.81 C
247
+ ATOM 246 O LYS A 31 -3.822 -9.430 2.896 1.00 93.81 O
248
+ ATOM 247 CG LYS A 31 -3.357 -9.414 -1.504 1.00 93.81 C
249
+ ATOM 248 CD LYS A 31 -3.428 -10.633 -2.418 1.00 93.81 C
250
+ ATOM 249 CE LYS A 31 -4.090 -10.297 -3.746 1.00 93.81 C
251
+ ATOM 250 NZ LYS A 31 -4.137 -11.477 -4.656 1.00 93.81 N
252
+ ATOM 251 N LEU A 32 -1.570 -9.367 2.758 1.00 94.88 N
253
+ ATOM 252 CA LEU A 32 -1.434 -9.812 4.141 1.00 94.88 C
254
+ ATOM 253 C LEU A 32 -1.992 -8.773 5.105 1.00 94.88 C
255
+ ATOM 254 CB LEU A 32 0.035 -10.094 4.469 1.00 94.88 C
256
+ ATOM 255 O LEU A 32 -2.676 -9.125 6.070 1.00 94.88 O
257
+ ATOM 256 CG LEU A 32 0.639 -11.352 3.846 1.00 94.88 C
258
+ ATOM 257 CD1 LEU A 32 2.141 -11.406 4.109 1.00 94.88 C
259
+ ATOM 258 CD2 LEU A 32 -0.050 -12.602 4.387 1.00 94.88 C
260
+ ATOM 259 N ILE A 33 -1.720 -7.570 4.852 1.00 92.88 N
261
+ ATOM 260 CA ILE A 33 -2.201 -6.465 5.676 1.00 92.88 C
262
+ ATOM 261 C ILE A 33 -3.723 -6.371 5.574 1.00 92.88 C
263
+ ATOM 262 CB ILE A 33 -1.556 -5.125 5.254 1.00 92.88 C
264
+ ATOM 263 O ILE A 33 -4.410 -6.242 6.590 1.00 92.88 O
265
+ ATOM 264 CG1 ILE A 33 -0.046 -5.156 5.516 1.00 92.88 C
266
+ ATOM 265 CG2 ILE A 33 -2.217 -3.953 5.988 1.00 92.88 C
267
+ ATOM 266 CD1 ILE A 33 0.698 -3.934 4.992 1.00 92.88 C
268
+ ATOM 267 N ALA A 34 -4.242 -6.410 4.312 1.00 92.31 N
269
+ ATOM 268 CA ALA A 34 -5.688 -6.332 4.109 1.00 92.31 C
270
+ ATOM 269 C ALA A 34 -6.398 -7.504 4.781 1.00 92.31 C
271
+ ATOM 270 CB ALA A 34 -6.012 -6.301 2.619 1.00 92.31 C
272
+ ATOM 271 O ALA A 34 -7.434 -7.324 5.426 1.00 92.31 O
273
+ ATOM 272 N ASN A 35 -5.816 -8.703 4.691 1.00 91.50 N
274
+ ATOM 273 CA ASN A 35 -6.402 -9.891 5.305 1.00 91.50 C
275
+ ATOM 274 C ASN A 35 -6.402 -9.797 6.828 1.00 91.50 C
276
+ ATOM 275 CB ASN A 35 -5.660 -11.148 4.852 1.00 91.50 C
277
+ ATOM 276 O ASN A 35 -7.344 -10.242 7.480 1.00 91.50 O
278
+ ATOM 277 CG ASN A 35 -6.027 -11.570 3.439 1.00 91.50 C
279
+ ATOM 278 ND2 ASN A 35 -5.176 -12.375 2.820 1.00 91.50 N
280
+ ATOM 279 OD1 ASN A 35 -7.066 -11.164 2.910 1.00 91.50 O
281
+ ATOM 280 N ALA A 36 -5.352 -9.273 7.359 1.00 91.56 N
282
+ ATOM 281 CA ALA A 36 -5.234 -9.094 8.805 1.00 91.56 C
283
+ ATOM 282 C ALA A 36 -6.320 -8.156 9.328 1.00 91.56 C
284
+ ATOM 283 CB ALA A 36 -3.852 -8.562 9.164 1.00 91.56 C
285
+ ATOM 284 O ALA A 36 -6.789 -8.305 10.461 1.00 91.56 O
286
+ ATOM 285 N LYS A 37 -6.867 -7.387 8.430 1.00 88.69 N
287
+ ATOM 286 CA LYS A 37 -7.891 -6.426 8.828 1.00 88.69 C
288
+ ATOM 287 C LYS A 37 -9.273 -6.875 8.367 1.00 88.69 C
289
+ ATOM 288 CB LYS A 37 -7.574 -5.043 8.258 1.00 88.69 C
290
+ ATOM 289 O LYS A 37 -10.242 -6.117 8.453 1.00 88.69 O
291
+ ATOM 290 CG LYS A 37 -6.242 -4.473 8.719 1.00 88.69 C
292
+ ATOM 291 CD LYS A 37 -6.320 -3.947 10.148 1.00 88.69 C
293
+ ATOM 292 CE LYS A 37 -5.035 -3.238 10.555 1.00 88.69 C
294
+ ATOM 293 NZ LYS A 37 -4.977 -3.008 12.023 1.00 88.69 N
295
+ ATOM 294 N THR A 38 -9.258 -8.055 7.848 1.00 88.06 N
296
+ ATOM 295 CA THR A 38 -10.484 -8.695 7.387 1.00 88.06 C
297
+ ATOM 296 C THR A 38 -11.102 -7.910 6.230 1.00 88.06 C
298
+ ATOM 297 CB THR A 38 -11.516 -8.820 8.523 1.00 88.06 C
299
+ ATOM 298 O THR A 38 -12.328 -7.797 6.133 1.00 88.06 O
300
+ ATOM 299 CG2 THR A 38 -10.953 -9.648 9.680 1.00 88.06 C
301
+ ATOM 300 OG1 THR A 38 -11.852 -7.516 9.008 1.00 88.06 O
302
+ ATOM 301 N VAL A 39 -10.258 -7.258 5.520 1.00 86.94 N
303
+ ATOM 302 CA VAL A 39 -10.711 -6.527 4.336 1.00 86.94 C
304
+ ATOM 303 C VAL A 39 -10.664 -7.445 3.117 1.00 86.94 C
305
+ ATOM 304 CB VAL A 39 -9.852 -5.266 4.090 1.00 86.94 C
306
+ ATOM 305 O VAL A 39 -9.602 -7.984 2.779 1.00 86.94 O
307
+ ATOM 306 CG1 VAL A 39 -10.297 -4.559 2.811 1.00 86.94 C
308
+ ATOM 307 CG2 VAL A 39 -9.938 -4.320 5.285 1.00 86.94 C
309
+ ATOM 308 N GLU A 40 -11.867 -7.801 2.684 1.00 82.44 N
310
+ ATOM 309 CA GLU A 40 -11.992 -8.492 1.404 1.00 82.44 C
311
+ ATOM 310 C GLU A 40 -12.648 -7.594 0.358 1.00 82.44 C
312
+ ATOM 311 CB GLU A 40 -12.797 -9.781 1.570 1.00 82.44 C
313
+ ATOM 312 O GLU A 40 -13.844 -7.293 0.452 1.00 82.44 O
314
+ ATOM 313 CG GLU A 40 -12.047 -10.883 2.303 1.00 82.44 C
315
+ ATOM 314 CD GLU A 40 -12.750 -12.234 2.246 1.00 82.44 C
316
+ ATOM 315 OE1 GLU A 40 -12.125 -13.258 2.584 1.00 82.44 O
317
+ ATOM 316 OE2 GLU A 40 -13.945 -12.258 1.859 1.00 82.44 O
318
+ ATOM 317 N GLY A 41 -11.914 -7.004 -0.468 1.00 87.62 N
319
+ ATOM 318 CA GLY A 41 -12.445 -6.062 -1.440 1.00 87.62 C
320
+ ATOM 319 C GLY A 41 -11.805 -6.188 -2.809 1.00 87.62 C
321
+ ATOM 320 O GLY A 41 -11.180 -7.203 -3.115 1.00 87.62 O
322
+ ATOM 321 N VAL A 42 -12.203 -5.301 -3.668 1.00 91.50 N
323
+ ATOM 322 CA VAL A 42 -11.680 -5.219 -5.027 1.00 91.50 C
324
+ ATOM 323 C VAL A 42 -10.320 -4.520 -5.023 1.00 91.50 C
325
+ ATOM 324 CB VAL A 42 -12.656 -4.480 -5.969 1.00 91.50 C
326
+ ATOM 325 O VAL A 42 -10.180 -3.438 -4.445 1.00 91.50 O
327
+ ATOM 326 CG1 VAL A 42 -12.086 -4.387 -7.379 1.00 91.50 C
328
+ ATOM 327 CG2 VAL A 42 -14.016 -5.184 -5.984 1.00 91.50 C
329
+ ATOM 328 N TRP A 43 -9.422 -5.195 -5.699 1.00 93.56 N
330
+ ATOM 329 CA TRP A 43 -8.062 -4.664 -5.742 1.00 93.56 C
331
+ ATOM 330 C TRP A 43 -7.801 -3.951 -7.066 1.00 93.56 C
332
+ ATOM 331 CB TRP A 43 -7.039 -5.785 -5.539 1.00 93.56 C
333
+ ATOM 332 O TRP A 43 -8.172 -4.449 -8.133 1.00 93.56 O
334
+ ATOM 333 CG TRP A 43 -6.941 -6.273 -4.125 1.00 93.56 C
335
+ ATOM 334 CD1 TRP A 43 -7.832 -7.074 -3.467 1.00 93.56 C
336
+ ATOM 335 CD2 TRP A 43 -5.895 -5.984 -3.195 1.00 93.56 C
337
+ ATOM 336 CE2 TRP A 43 -6.215 -6.645 -1.988 1.00 93.56 C
338
+ ATOM 337 CE3 TRP A 43 -4.715 -5.230 -3.264 1.00 93.56 C
339
+ ATOM 338 NE1 TRP A 43 -7.398 -7.305 -2.182 1.00 93.56 N
340
+ ATOM 339 CH2 TRP A 43 -4.250 -5.832 -0.953 1.00 93.56 C
341
+ ATOM 340 CZ2 TRP A 43 -5.398 -6.574 -0.858 1.00 93.56 C
342
+ ATOM 341 CZ3 TRP A 43 -3.902 -5.160 -2.139 1.00 93.56 C
343
+ ATOM 342 N THR A 44 -7.250 -2.770 -6.906 1.00 95.94 N
344
+ ATOM 343 CA THR A 44 -6.824 -2.029 -8.086 1.00 95.94 C
345
+ ATOM 344 C THR A 44 -5.383 -1.547 -7.934 1.00 95.94 C
346
+ ATOM 345 CB THR A 44 -7.746 -0.825 -8.359 1.00 95.94 C
347
+ ATOM 346 O THR A 44 -4.992 -1.084 -6.859 1.00 95.94 O
348
+ ATOM 347 CG2 THR A 44 -7.398 -0.151 -9.680 1.00 95.94 C
349
+ ATOM 348 OG1 THR A 44 -9.102 -1.272 -8.406 1.00 95.94 O
350
+ ATOM 349 N LEU A 45 -4.652 -1.799 -8.984 1.00 94.44 N
351
+ ATOM 350 CA LEU A 45 -3.273 -1.327 -8.992 1.00 94.44 C
352
+ ATOM 351 C LEU A 45 -3.072 -0.243 -10.047 1.00 94.44 C
353
+ ATOM 352 CB LEU A 45 -2.311 -2.488 -9.250 1.00 94.44 C
354
+ ATOM 353 O LEU A 45 -3.410 -0.439 -11.219 1.00 94.44 O
355
+ ATOM 354 CG LEU A 45 -0.851 -2.115 -9.516 1.00 94.44 C
356
+ ATOM 355 CD1 LEU A 45 -0.231 -1.486 -8.266 1.00 94.44 C
357
+ ATOM 356 CD2 LEU A 45 -0.055 -3.340 -9.953 1.00 94.44 C
358
+ ATOM 357 N LYS A 46 -2.660 0.855 -9.492 1.00 96.31 N
359
+ ATOM 358 CA LYS A 46 -2.178 1.899 -10.391 1.00 96.31 C
360
+ ATOM 359 C LYS A 46 -0.656 1.869 -10.500 1.00 96.31 C
361
+ ATOM 360 CB LYS A 46 -2.641 3.275 -9.914 1.00 96.31 C
362
+ ATOM 361 O LYS A 46 0.045 2.400 -9.633 1.00 96.31 O
363
+ ATOM 362 CG LYS A 46 -4.133 3.520 -10.078 1.00 96.31 C
364
+ ATOM 363 CD LYS A 46 -4.516 4.945 -9.695 1.00 96.31 C
365
+ ATOM 364 CE LYS A 46 -6.020 5.160 -9.766 1.00 96.31 C
366
+ ATOM 365 NZ LYS A 46 -6.398 6.559 -9.406 1.00 96.31 N
367
+ ATOM 366 N ASP A 47 -0.182 1.299 -11.562 1.00 94.06 N
368
+ ATOM 367 CA ASP A 47 1.241 1.008 -11.711 1.00 94.06 C
369
+ ATOM 368 C ASP A 47 2.043 2.287 -11.938 1.00 94.06 C
370
+ ATOM 369 CB ASP A 47 1.472 0.029 -12.859 1.00 94.06 C
371
+ ATOM 370 O ASP A 47 3.203 2.381 -11.539 1.00 94.06 O
372
+ ATOM 371 CG ASP A 47 2.881 -0.539 -12.883 1.00 94.06 C
373
+ ATOM 372 OD1 ASP A 47 3.428 -0.854 -11.805 1.00 94.06 O
374
+ ATOM 373 OD2 ASP A 47 3.447 -0.670 -13.992 1.00 94.06 O
375
+ ATOM 374 N GLU A 48 1.410 3.346 -12.508 1.00 95.44 N
376
+ ATOM 375 CA GLU A 48 2.074 4.613 -12.805 1.00 95.44 C
377
+ ATOM 376 C GLU A 48 2.580 5.277 -11.523 1.00 95.44 C
378
+ ATOM 377 CB GLU A 48 1.127 5.559 -13.547 1.00 95.44 C
379
+ ATOM 378 O GLU A 48 3.680 5.836 -11.500 1.00 95.44 O
380
+ ATOM 379 CG GLU A 48 0.711 5.055 -14.922 1.00 95.44 C
381
+ ATOM 380 CD GLU A 48 -0.273 5.977 -15.625 1.00 95.44 C
382
+ ATOM 381 OE1 GLU A 48 -0.669 5.680 -16.781 1.00 95.44 O
383
+ ATOM 382 OE2 GLU A 48 -0.649 7.008 -15.023 1.00 95.44 O
384
+ ATOM 383 N ILE A 49 1.772 5.082 -10.477 1.00 96.94 N
385
+ ATOM 384 CA ILE A 49 2.143 5.730 -9.227 1.00 96.94 C
386
+ ATOM 385 C ILE A 49 2.393 4.676 -8.148 1.00 96.94 C
387
+ ATOM 386 CB ILE A 49 1.054 6.723 -8.758 1.00 96.94 C
388
+ ATOM 387 O ILE A 49 2.527 5.004 -6.965 1.00 96.94 O
389
+ ATOM 388 CG1 ILE A 49 -0.293 6.008 -8.609 1.00 96.94 C
390
+ ATOM 389 CG2 ILE A 49 0.942 7.898 -9.734 1.00 96.94 C
391
+ ATOM 390 CD1 ILE A 49 -1.371 6.848 -7.938 1.00 96.94 C
392
+ ATOM 391 N LYS A 50 2.434 3.416 -8.469 1.00 95.88 N
393
+ ATOM 392 CA LYS A 50 2.744 2.271 -7.621 1.00 95.88 C
394
+ ATOM 393 C LYS A 50 1.858 2.254 -6.379 1.00 95.88 C
395
+ ATOM 394 CB LYS A 50 4.219 2.291 -7.211 1.00 95.88 C
396
+ ATOM 395 O LYS A 50 2.352 2.105 -5.258 1.00 95.88 O
397
+ ATOM 396 CG LYS A 50 5.188 2.355 -8.383 1.00 95.88 C
398
+ ATOM 397 CD LYS A 50 5.047 1.138 -9.289 1.00 95.88 C
399
+ ATOM 398 CE LYS A 50 6.066 1.165 -10.422 1.00 95.88 C
400
+ ATOM 399 NZ LYS A 50 5.801 0.093 -11.430 1.00 95.88 N
401
+ ATOM 400 N THR A 51 0.488 2.416 -6.609 1.00 98.12 N
402
+ ATOM 401 CA THR A 51 -0.499 2.496 -5.539 1.00 98.12 C
403
+ ATOM 402 C THR A 51 -1.545 1.394 -5.684 1.00 98.12 C
404
+ ATOM 403 CB THR A 51 -1.194 3.869 -5.520 1.00 98.12 C
405
+ ATOM 404 O THR A 51 -2.143 1.234 -6.750 1.00 98.12 O
406
+ ATOM 405 CG2 THR A 51 -2.234 3.945 -4.406 1.00 98.12 C
407
+ ATOM 406 OG1 THR A 51 -0.213 4.891 -5.312 1.00 98.12 O
408
+ ATOM 407 N PHE A 52 -1.631 0.622 -4.566 1.00 97.19 N
409
+ ATOM 408 CA PHE A 52 -2.693 -0.367 -4.441 1.00 97.19 C
410
+ ATOM 409 C PHE A 52 -3.879 0.208 -3.676 1.00 97.19 C
411
+ ATOM 410 CB PHE A 52 -2.178 -1.627 -3.738 1.00 97.19 C
412
+ ATOM 411 O PHE A 52 -3.703 0.852 -2.639 1.00 97.19 O
413
+ ATOM 412 CG PHE A 52 -1.212 -2.430 -4.566 1.00 97.19 C
414
+ ATOM 413 CD1 PHE A 52 -1.649 -3.523 -5.305 1.00 97.19 C
415
+ ATOM 414 CD2 PHE A 52 0.135 -2.092 -4.609 1.00 97.19 C
416
+ ATOM 415 CE1 PHE A 52 -0.757 -4.270 -6.074 1.00 97.19 C
417
+ ATOM 416 CE2 PHE A 52 1.032 -2.832 -5.375 1.00 97.19 C
418
+ ATOM 417 CZ PHE A 52 0.584 -3.920 -6.105 1.00 97.19 C
419
+ ATOM 418 N THR A 53 -5.098 -0.022 -4.305 1.00 97.06 N
420
+ ATOM 419 CA THR A 53 -6.324 0.403 -3.639 1.00 97.06 C
421
+ ATOM 420 C THR A 53 -7.258 -0.783 -3.418 1.00 97.06 C
422
+ ATOM 421 CB THR A 53 -7.051 1.491 -4.449 1.00 97.06 C
423
+ ATOM 422 O THR A 53 -7.508 -1.564 -4.336 1.00 97.06 O
424
+ ATOM 423 CG2 THR A 53 -8.289 1.986 -3.711 1.00 97.06 C
425
+ ATOM 424 OG1 THR A 53 -6.164 2.596 -4.660 1.00 97.06 O
426
+ ATOM 425 N VAL A 54 -7.598 -0.857 -2.201 1.00 95.06 N
427
+ ATOM 426 CA VAL A 54 -8.570 -1.882 -1.839 1.00 95.06 C
428
+ ATOM 427 C VAL A 54 -9.828 -1.225 -1.267 1.00 95.06 C
429
+ ATOM 428 CB VAL A 54 -7.988 -2.889 -0.824 1.00 95.06 C
430
+ ATOM 429 O VAL A 54 -9.742 -0.393 -0.360 1.00 95.06 O
431
+ ATOM 430 CG1 VAL A 54 -9.000 -3.994 -0.516 1.00 95.06 C
432
+ ATOM 431 CG2 VAL A 54 -6.684 -3.484 -1.354 1.00 95.06 C
433
+ ATOM 432 N THR A 55 -10.945 -1.637 -1.905 1.00 93.69 N
434
+ ATOM 433 CA THR A 55 -12.227 -1.140 -1.418 1.00 93.69 C
435
+ ATOM 434 C THR A 55 -13.070 -2.281 -0.863 1.00 93.69 C
436
+ ATOM 435 CB THR A 55 -13.000 -0.414 -2.531 1.00 93.69 C
437
+ ATOM 436 O THR A 55 -13.297 -3.283 -1.545 1.00 93.69 O
438
+ ATOM 437 CG2 THR A 55 -14.297 0.194 -1.994 1.00 93.69 C
439
+ ATOM 438 OG1 THR A 55 -12.188 0.630 -3.074 1.00 93.69 O
440
+ ATOM 439 N GLU A 56 -13.312 -2.213 0.425 1.00 89.31 N
441
+ ATOM 440 CA GLU A 56 -14.266 -3.162 0.992 1.00 89.31 C
442
+ ATOM 441 C GLU A 56 -15.672 -2.945 0.424 1.00 89.31 C
443
+ ATOM 442 CB GLU A 56 -14.297 -3.049 2.520 1.00 89.31 C
444
+ ATOM 443 O GLU A 56 -16.047 -1.814 0.116 1.00 89.31 O
445
+ ATOM 444 CG GLU A 56 -15.086 -4.156 3.203 1.00 89.31 C
446
+ ATOM 445 CD GLU A 56 -15.070 -4.055 4.719 1.00 89.31 C
447
+ ATOM 446 OE1 GLU A 56 -15.523 -5.004 5.398 1.00 89.31 O
448
+ ATOM 447 OE2 GLU A 56 -14.602 -3.014 5.234 1.00 89.31 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_002_alphafold2_ptm_model_5_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_002_alphafold2_ptm_model_5_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 94.13053571428573,
6
+ "mean_plddt_core": 91.75,
7
+ "mean_plddt_switch_3A": 94.3625,
8
+ "mean_plddt_switch_2A": 94.41380952380953,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.043538248287649,
12
+ "rmsd_switch_3A": 8.3133161183761,
13
+ "rmsd_switch_2A": 8.531796578737094,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39262,
18
+ "tmalign_tm2": 0.39262,
19
+ "tmalign_aligned_len": 36,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7757162572070258,
25
+ "rmsd_switch_3A": 1.4238934377123342,
26
+ "rmsd_switch_2A": 1.4906718589585821,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.74352,
31
+ "tmalign_tm2": 0.74352,
32
+ "tmalign_aligned_len": 56,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_003_alphafold2_ptm_model_4_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 8.695 5.391 -9.844 1.00 91.69 N
3
+ ATOM 2 CA THR A 1 7.480 4.754 -10.336 1.00 91.69 C
4
+ ATOM 3 C THR A 1 6.305 5.051 -9.406 1.00 91.69 C
5
+ ATOM 4 CB THR A 1 7.664 3.229 -10.469 1.00 91.69 C
6
+ ATOM 5 O THR A 1 6.461 5.074 -8.188 1.00 91.69 O
7
+ ATOM 6 CG2 THR A 1 6.434 2.580 -11.094 1.00 91.69 C
8
+ ATOM 7 OG1 THR A 1 8.805 2.959 -11.289 1.00 91.69 O
9
+ ATOM 8 N THR A 2 5.293 5.488 -10.047 1.00 96.62 N
10
+ ATOM 9 CA THR A 2 4.141 5.898 -9.250 1.00 96.62 C
11
+ ATOM 10 C THR A 2 3.328 4.688 -8.812 1.00 96.62 C
12
+ ATOM 11 CB THR A 2 3.240 6.871 -10.039 1.00 96.62 C
13
+ ATOM 12 O THR A 2 2.885 3.895 -9.648 1.00 96.62 O
14
+ ATOM 13 CG2 THR A 2 2.051 7.320 -9.195 1.00 96.62 C
15
+ ATOM 14 OG1 THR A 2 4.004 8.023 -10.422 1.00 96.62 O
16
+ ATOM 15 N TYR A 3 3.311 4.516 -7.418 1.00 97.56 N
17
+ ATOM 16 CA TYR A 3 2.543 3.416 -6.844 1.00 97.56 C
18
+ ATOM 17 C TYR A 3 1.276 3.930 -6.168 1.00 97.56 C
19
+ ATOM 18 CB TYR A 3 3.393 2.639 -5.832 1.00 97.56 C
20
+ ATOM 19 O TYR A 3 1.245 5.059 -5.672 1.00 97.56 O
21
+ ATOM 20 CG TYR A 3 4.496 1.825 -6.469 1.00 97.56 C
22
+ ATOM 21 CD1 TYR A 3 4.285 0.498 -6.836 1.00 97.56 C
23
+ ATOM 22 CD2 TYR A 3 5.750 2.383 -6.699 1.00 97.56 C
24
+ ATOM 23 CE1 TYR A 3 5.301 -0.255 -7.418 1.00 97.56 C
25
+ ATOM 24 CE2 TYR A 3 6.770 1.639 -7.281 1.00 97.56 C
26
+ ATOM 25 OH TYR A 3 7.543 -0.418 -8.211 1.00 97.56 O
27
+ ATOM 26 CZ TYR A 3 6.535 0.323 -7.637 1.00 97.56 C
28
+ ATOM 27 N LYS A 4 0.274 3.105 -6.242 1.00 97.94 N
29
+ ATOM 28 CA LYS A 4 -1.011 3.455 -5.645 1.00 97.94 C
30
+ ATOM 29 C LYS A 4 -1.450 2.402 -4.629 1.00 97.94 C
31
+ ATOM 30 CB LYS A 4 -2.080 3.619 -6.727 1.00 97.94 C
32
+ ATOM 31 O LYS A 4 -1.282 1.203 -4.859 1.00 97.94 O
33
+ ATOM 32 CG LYS A 4 -3.439 4.047 -6.191 1.00 97.94 C
34
+ ATOM 33 CD LYS A 4 -4.484 4.090 -7.297 1.00 97.94 C
35
+ ATOM 34 CE LYS A 4 -4.199 5.203 -8.297 1.00 97.94 C
36
+ ATOM 35 NZ LYS A 4 -5.246 5.277 -9.359 1.00 97.94 N
37
+ ATOM 36 N LEU A 5 -1.962 2.908 -3.486 1.00 96.81 N
38
+ ATOM 37 CA LEU A 5 -2.553 2.051 -2.467 1.00 96.81 C
39
+ ATOM 38 C LEU A 5 -4.059 2.279 -2.369 1.00 96.81 C
40
+ ATOM 39 CB LEU A 5 -1.897 2.303 -1.106 1.00 96.81 C
41
+ ATOM 40 O LEU A 5 -4.508 3.418 -2.221 1.00 96.81 O
42
+ ATOM 41 CG LEU A 5 -2.520 1.582 0.090 1.00 96.81 C
43
+ ATOM 42 CD1 LEU A 5 -2.281 0.079 -0.013 1.00 96.81 C
44
+ ATOM 43 CD2 LEU A 5 -1.956 2.129 1.396 1.00 96.81 C
45
+ ATOM 44 N ILE A 6 -4.777 1.168 -2.457 1.00 96.62 N
46
+ ATOM 45 CA ILE A 6 -6.219 1.185 -2.232 1.00 96.62 C
47
+ ATOM 46 C ILE A 6 -6.555 0.396 -0.969 1.00 96.62 C
48
+ ATOM 47 CB ILE A 6 -6.984 0.607 -3.443 1.00 96.62 C
49
+ ATOM 48 O ILE A 6 -6.254 -0.796 -0.875 1.00 96.62 O
50
+ ATOM 49 CG1 ILE A 6 -6.676 1.420 -4.707 1.00 96.62 C
51
+ ATOM 50 CG2 ILE A 6 -8.492 0.578 -3.166 1.00 96.62 C
52
+ ATOM 51 CD1 ILE A 6 -7.234 0.811 -5.984 1.00 96.62 C
53
+ ATOM 52 N LEU A 7 -7.145 1.119 -0.035 1.00 95.12 N
54
+ ATOM 53 CA LEU A 7 -7.598 0.464 1.188 1.00 95.12 C
55
+ ATOM 54 C LEU A 7 -9.109 0.273 1.174 1.00 95.12 C
56
+ ATOM 55 CB LEU A 7 -7.184 1.277 2.416 1.00 95.12 C
57
+ ATOM 56 O LEU A 7 -9.867 1.243 1.281 1.00 95.12 O
58
+ ATOM 57 CG LEU A 7 -5.684 1.473 2.627 1.00 95.12 C
59
+ ATOM 58 CD1 LEU A 7 -5.430 2.467 3.756 1.00 95.12 C
60
+ ATOM 59 CD2 LEU A 7 -5.008 0.138 2.922 1.00 95.12 C
61
+ ATOM 60 N ASN A 8 -9.547 -1.016 0.987 1.00 93.69 N
62
+ ATOM 61 CA ASN A 8 -10.969 -1.344 1.052 1.00 93.69 C
63
+ ATOM 62 C ASN A 8 -11.391 -1.735 2.465 1.00 93.69 C
64
+ ATOM 63 CB ASN A 8 -11.305 -2.465 0.067 1.00 93.69 C
65
+ ATOM 64 O ASN A 8 -11.391 -2.918 2.812 1.00 93.69 O
66
+ ATOM 65 CG ASN A 8 -11.281 -2.002 -1.377 1.00 93.69 C
67
+ ATOM 66 ND2 ASN A 8 -10.781 -2.857 -2.264 1.00 93.69 N
68
+ ATOM 67 OD1 ASN A 8 -11.695 -0.886 -1.691 1.00 93.69 O
69
+ ATOM 68 N LEU A 9 -11.727 -0.735 3.205 1.00 90.31 N
70
+ ATOM 69 CA LEU A 9 -12.133 -0.943 4.594 1.00 90.31 C
71
+ ATOM 70 C LEU A 9 -13.633 -1.181 4.695 1.00 90.31 C
72
+ ATOM 71 CB LEU A 9 -11.734 0.260 5.453 1.00 90.31 C
73
+ ATOM 72 O LEU A 9 -14.383 -0.869 3.766 1.00 90.31 O
74
+ ATOM 73 CG LEU A 9 -10.273 0.714 5.348 1.00 90.31 C
75
+ ATOM 74 CD1 LEU A 9 -10.062 2.002 6.141 1.00 90.31 C
76
+ ATOM 75 CD2 LEU A 9 -9.336 -0.382 5.840 1.00 90.31 C
77
+ ATOM 76 N LYS A 10 -14.133 -1.885 5.695 1.00 87.75 N
78
+ ATOM 77 CA LYS A 10 -15.555 -2.189 5.871 1.00 87.75 C
79
+ ATOM 78 C LYS A 10 -16.406 -0.925 5.789 1.00 87.75 C
80
+ ATOM 79 CB LYS A 10 -15.789 -2.891 7.211 1.00 87.75 C
81
+ ATOM 80 O LYS A 10 -17.453 -0.921 5.148 1.00 87.75 O
82
+ ATOM 81 CG LYS A 10 -15.305 -4.332 7.250 1.00 87.75 C
83
+ ATOM 82 CD LYS A 10 -15.641 -5.004 8.570 1.00 87.75 C
84
+ ATOM 83 CE LYS A 10 -15.109 -6.426 8.633 1.00 87.75 C
85
+ ATOM 84 NZ LYS A 10 -15.422 -7.082 9.938 1.00 87.75 N
86
+ ATOM 85 N GLN A 11 -15.898 0.162 6.305 1.00 89.31 N
87
+ ATOM 86 CA GLN A 11 -16.750 1.339 6.438 1.00 89.31 C
88
+ ATOM 87 C GLN A 11 -16.328 2.436 5.465 1.00 89.31 C
89
+ ATOM 88 CB GLN A 11 -16.703 1.869 7.875 1.00 89.31 C
90
+ ATOM 89 O GLN A 11 -17.078 3.391 5.238 1.00 89.31 O
91
+ ATOM 90 CG GLN A 11 -17.297 0.908 8.898 1.00 89.31 C
92
+ ATOM 91 CD GLN A 11 -17.281 1.479 10.305 1.00 89.31 C
93
+ ATOM 92 NE2 GLN A 11 -16.859 0.673 11.273 1.00 89.31 N
94
+ ATOM 93 OE1 GLN A 11 -17.672 2.635 10.523 1.00 89.31 O
95
+ ATOM 94 N ALA A 12 -15.133 2.172 4.840 1.00 88.88 N
96
+ ATOM 95 CA ALA A 12 -14.672 3.232 3.947 1.00 88.88 C
97
+ ATOM 96 C ALA A 12 -13.625 2.703 2.967 1.00 88.88 C
98
+ ATOM 97 CB ALA A 12 -14.094 4.395 4.754 1.00 88.88 C
99
+ ATOM 98 O ALA A 12 -13.102 1.604 3.145 1.00 88.88 O
100
+ ATOM 99 N LYS A 13 -13.555 3.443 1.830 1.00 92.81 N
101
+ ATOM 100 CA LYS A 13 -12.492 3.229 0.853 1.00 92.81 C
102
+ ATOM 101 C LYS A 13 -11.547 4.426 0.800 1.00 92.81 C
103
+ ATOM 102 CB LYS A 13 -13.078 2.967 -0.533 1.00 92.81 C
104
+ ATOM 103 O LYS A 13 -11.984 5.562 0.632 1.00 92.81 O
105
+ ATOM 104 CG LYS A 13 -12.047 2.584 -1.583 1.00 92.81 C
106
+ ATOM 105 CD LYS A 13 -12.695 2.311 -2.934 1.00 92.81 C
107
+ ATOM 106 CE LYS A 13 -11.656 2.043 -4.012 1.00 92.81 C
108
+ ATOM 107 NZ LYS A 13 -12.289 1.745 -5.332 1.00 92.81 N
109
+ ATOM 108 N GLU A 14 -10.258 4.062 0.987 1.00 94.25 N
110
+ ATOM 109 CA GLU A 14 -9.234 5.105 0.951 1.00 94.25 C
111
+ ATOM 110 C GLU A 14 -8.141 4.773 -0.061 1.00 94.25 C
112
+ ATOM 111 CB GLU A 14 -8.625 5.305 2.340 1.00 94.25 C
113
+ ATOM 112 O GLU A 14 -7.914 3.604 -0.376 1.00 94.25 O
114
+ ATOM 113 CG GLU A 14 -9.625 5.766 3.391 1.00 94.25 C
115
+ ATOM 114 CD GLU A 14 -8.969 6.164 4.707 1.00 94.25 C
116
+ ATOM 115 OE1 GLU A 14 -9.695 6.395 5.699 1.00 94.25 O
117
+ ATOM 116 OE2 GLU A 14 -7.723 6.242 4.742 1.00 94.25 O
118
+ ATOM 117 N GLU A 15 -7.465 5.930 -0.477 1.00 95.88 N
119
+ ATOM 118 CA GLU A 15 -6.387 5.727 -1.440 1.00 95.88 C
120
+ ATOM 119 C GLU A 15 -5.203 6.648 -1.152 1.00 95.88 C
121
+ ATOM 120 CB GLU A 15 -6.891 5.949 -2.869 1.00 95.88 C
122
+ ATOM 121 O GLU A 15 -5.379 7.730 -0.593 1.00 95.88 O
123
+ ATOM 122 CG GLU A 15 -8.148 5.160 -3.207 1.00 95.88 C
124
+ ATOM 123 CD GLU A 15 -8.711 5.488 -4.582 1.00 95.88 C
125
+ ATOM 124 OE1 GLU A 15 -9.945 5.391 -4.770 1.00 95.88 O
126
+ ATOM 125 OE2 GLU A 15 -7.910 5.844 -5.473 1.00 95.88 O
127
+ ATOM 126 N ALA A 16 -3.971 6.109 -1.529 1.00 95.19 N
128
+ ATOM 127 CA ALA A 16 -2.736 6.887 -1.434 1.00 95.19 C
129
+ ATOM 128 C ALA A 16 -1.854 6.664 -2.660 1.00 95.19 C
130
+ ATOM 129 CB ALA A 16 -1.976 6.520 -0.161 1.00 95.19 C
131
+ ATOM 130 O ALA A 16 -1.766 5.547 -3.176 1.00 95.19 O
132
+ ATOM 131 N ILE A 17 -1.293 7.848 -3.141 1.00 96.88 N
133
+ ATOM 132 CA ILE A 17 -0.404 7.762 -4.293 1.00 96.88 C
134
+ ATOM 133 C ILE A 17 0.964 8.336 -3.936 1.00 96.88 C
135
+ ATOM 134 CB ILE A 17 -0.991 8.500 -5.516 1.00 96.88 C
136
+ ATOM 135 O ILE A 17 1.058 9.438 -3.379 1.00 96.88 O
137
+ ATOM 136 CG1 ILE A 17 -2.369 7.934 -5.875 1.00 96.88 C
138
+ ATOM 137 CG2 ILE A 17 -0.037 8.414 -6.711 1.00 96.88 C
139
+ ATOM 138 CD1 ILE A 17 -3.137 8.766 -6.895 1.00 96.88 C
140
+ ATOM 139 N LYS A 18 1.973 7.551 -4.336 1.00 97.44 N
141
+ ATOM 140 CA LYS A 18 3.318 8.016 -4.008 1.00 97.44 C
142
+ ATOM 141 C LYS A 18 4.336 7.512 -5.027 1.00 97.44 C
143
+ ATOM 142 CB LYS A 18 3.713 7.555 -2.604 1.00 97.44 C
144
+ ATOM 143 O LYS A 18 4.238 6.379 -5.504 1.00 97.44 O
145
+ ATOM 144 CG LYS A 18 5.004 8.180 -2.088 1.00 97.44 C
146
+ ATOM 145 CD LYS A 18 4.793 9.625 -1.656 1.00 97.44 C
147
+ ATOM 146 CE LYS A 18 6.016 10.172 -0.937 1.00 97.44 C
148
+ ATOM 147 NZ LYS A 18 5.832 11.602 -0.552 1.00 97.44 N
149
+ ATOM 148 N GLU A 19 5.348 8.406 -5.289 1.00 97.31 N
150
+ ATOM 149 CA GLU A 19 6.465 7.973 -6.125 1.00 97.31 C
151
+ ATOM 150 C GLU A 19 7.516 7.234 -5.301 1.00 97.31 C
152
+ ATOM 151 CB GLU A 19 7.098 9.164 -6.836 1.00 97.31 C
153
+ ATOM 152 O GLU A 19 8.039 7.773 -4.324 1.00 97.31 O
154
+ ATOM 153 CG GLU A 19 6.207 9.797 -7.898 1.00 97.31 C
155
+ ATOM 154 CD GLU A 19 6.898 10.891 -8.695 1.00 97.31 C
156
+ ATOM 155 OE1 GLU A 19 7.242 10.648 -9.875 1.00 97.31 O
157
+ ATOM 156 OE2 GLU A 19 7.105 11.984 -8.141 1.00 97.31 O
158
+ ATOM 157 N LEU A 20 7.770 5.988 -5.766 1.00 95.62 N
159
+ ATOM 158 CA LEU A 20 8.734 5.172 -5.027 1.00 95.62 C
160
+ ATOM 159 C LEU A 20 9.711 4.488 -5.980 1.00 95.62 C
161
+ ATOM 160 CB LEU A 20 8.008 4.125 -4.180 1.00 95.62 C
162
+ ATOM 161 O LEU A 20 9.445 4.387 -7.180 1.00 95.62 O
163
+ ATOM 162 CG LEU A 20 7.098 4.656 -3.072 1.00 95.62 C
164
+ ATOM 163 CD1 LEU A 20 6.105 3.582 -2.639 1.00 95.62 C
165
+ ATOM 164 CD2 LEU A 20 7.926 5.137 -1.887 1.00 95.62 C
166
+ ATOM 165 N VAL A 21 10.742 4.020 -5.332 1.00 96.06 N
167
+ ATOM 166 CA VAL A 21 11.867 3.518 -6.109 1.00 96.06 C
168
+ ATOM 167 C VAL A 21 11.508 2.170 -6.734 1.00 96.06 C
169
+ ATOM 168 CB VAL A 21 13.141 3.381 -5.242 1.00 96.06 C
170
+ ATOM 169 O VAL A 21 11.844 1.901 -7.887 1.00 96.06 O
171
+ ATOM 170 CG1 VAL A 21 14.281 2.770 -6.055 1.00 96.06 C
172
+ ATOM 171 CG2 VAL A 21 13.547 4.738 -4.676 1.00 96.06 C
173
+ ATOM 172 N ASP A 22 10.820 1.332 -5.957 1.00 95.62 N
174
+ ATOM 173 CA ASP A 22 10.453 -0.004 -6.418 1.00 95.62 C
175
+ ATOM 174 C ASP A 22 9.297 -0.571 -5.609 1.00 95.62 C
176
+ ATOM 175 CB ASP A 22 11.664 -0.944 -6.340 1.00 95.62 C
177
+ ATOM 176 O ASP A 22 8.805 0.073 -4.676 1.00 95.62 O
178
+ ATOM 177 CG ASP A 22 12.234 -1.050 -4.938 1.00 95.62 C
179
+ ATOM 178 OD1 ASP A 22 11.461 -1.068 -3.959 1.00 95.62 O
180
+ ATOM 179 OD2 ASP A 22 13.477 -1.113 -4.812 1.00 95.62 O
181
+ ATOM 180 N ALA A 23 8.758 -1.831 -6.023 1.00 94.88 N
182
+ ATOM 181 CA ALA A 23 7.598 -2.457 -5.391 1.00 94.88 C
183
+ ATOM 182 C ALA A 23 7.891 -2.811 -3.934 1.00 94.88 C
184
+ ATOM 183 CB ALA A 23 7.176 -3.705 -6.164 1.00 94.88 C
185
+ ATOM 184 O ALA A 23 7.027 -2.670 -3.066 1.00 94.88 O
186
+ ATOM 185 N GLY A 24 9.141 -3.254 -3.672 1.00 96.06 N
187
+ ATOM 186 CA GLY A 24 9.516 -3.574 -2.307 1.00 96.06 C
188
+ ATOM 187 C GLY A 24 9.453 -2.381 -1.373 1.00 96.06 C
189
+ ATOM 188 O GLY A 24 8.938 -2.484 -0.259 1.00 96.06 O
190
+ ATOM 189 N THR A 25 10.008 -1.212 -1.861 1.00 96.75 N
191
+ ATOM 190 CA THR A 25 9.938 0.021 -1.086 1.00 96.75 C
192
+ ATOM 191 C THR A 25 8.492 0.484 -0.939 1.00 96.75 C
193
+ ATOM 192 CB THR A 25 10.773 1.139 -1.735 1.00 96.75 C
194
+ ATOM 193 O THR A 25 8.094 0.958 0.126 1.00 96.75 O
195
+ ATOM 194 CG2 THR A 25 10.758 2.404 -0.883 1.00 96.75 C
196
+ ATOM 195 OG1 THR A 25 12.133 0.692 -1.881 1.00 96.75 O
197
+ ATOM 196 N ALA A 26 7.688 0.335 -1.952 1.00 96.50 N
198
+ ATOM 197 CA ALA A 26 6.273 0.699 -1.938 1.00 96.50 C
199
+ ATOM 198 C ALA A 26 5.500 -0.139 -0.924 1.00 96.50 C
200
+ ATOM 199 CB ALA A 26 5.668 0.535 -3.330 1.00 96.50 C
201
+ ATOM 200 O ALA A 26 4.703 0.393 -0.147 1.00 96.50 O
202
+ ATOM 201 N GLU A 27 5.727 -1.413 -0.900 1.00 95.19 N
203
+ ATOM 202 CA GLU A 27 5.035 -2.303 0.030 1.00 95.19 C
204
+ ATOM 203 C GLU A 27 5.332 -1.923 1.479 1.00 95.19 C
205
+ ATOM 204 CB GLU A 27 5.434 -3.760 -0.223 1.00 95.19 C
206
+ ATOM 205 O GLU A 27 4.418 -1.848 2.305 1.00 95.19 O
207
+ ATOM 206 CG GLU A 27 4.711 -4.758 0.665 1.00 95.19 C
208
+ ATOM 207 CD GLU A 27 5.035 -6.207 0.332 1.00 95.19 C
209
+ ATOM 208 OE1 GLU A 27 4.434 -7.121 0.937 1.00 95.19 O
210
+ ATOM 209 OE2 GLU A 27 5.906 -6.426 -0.542 1.00 95.19 O
211
+ ATOM 210 N LYS A 28 6.598 -1.676 1.838 1.00 95.94 N
212
+ ATOM 211 CA LYS A 28 6.977 -1.281 3.191 1.00 95.94 C
213
+ ATOM 212 C LYS A 28 6.305 0.030 3.590 1.00 95.94 C
214
+ ATOM 213 CB LYS A 28 8.492 -1.148 3.311 1.00 95.94 C
215
+ ATOM 214 O LYS A 28 5.805 0.163 4.707 1.00 95.94 O
216
+ ATOM 215 CG LYS A 28 9.234 -2.477 3.291 1.00 95.94 C
217
+ ATOM 216 CD LYS A 28 10.734 -2.283 3.463 1.00 95.94 C
218
+ ATOM 217 CE LYS A 28 11.484 -3.609 3.408 1.00 95.94 C
219
+ ATOM 218 NZ LYS A 28 12.961 -3.418 3.512 1.00 95.94 N
220
+ ATOM 219 N TYR A 29 6.375 0.996 2.691 1.00 95.62 N
221
+ ATOM 220 CA TYR A 29 5.754 2.293 2.934 1.00 95.62 C
222
+ ATOM 221 C TYR A 29 4.250 2.145 3.156 1.00 95.62 C
223
+ ATOM 222 CB TYR A 29 6.016 3.242 1.763 1.00 95.62 C
224
+ ATOM 223 O TYR A 29 3.711 2.654 4.141 1.00 95.62 O
225
+ ATOM 224 CG TYR A 29 5.402 4.609 1.939 1.00 95.62 C
226
+ ATOM 225 CD1 TYR A 29 4.156 4.910 1.392 1.00 95.62 C
227
+ ATOM 226 CD2 TYR A 29 6.062 5.602 2.652 1.00 95.62 C
228
+ ATOM 227 CE1 TYR A 29 3.586 6.172 1.550 1.00 95.62 C
229
+ ATOM 228 CE2 TYR A 29 5.504 6.867 2.818 1.00 95.62 C
230
+ ATOM 229 OH TYR A 29 3.705 8.391 2.424 1.00 95.62 O
231
+ ATOM 230 CZ TYR A 29 4.266 7.141 2.264 1.00 95.62 C
232
+ ATOM 231 N PHE A 30 3.564 1.414 2.244 1.00 95.25 N
233
+ ATOM 232 CA PHE A 30 2.111 1.308 2.297 1.00 95.25 C
234
+ ATOM 233 C PHE A 30 1.674 0.454 3.482 1.00 95.25 C
235
+ ATOM 234 CB PHE A 30 1.567 0.715 0.994 1.00 95.25 C
236
+ ATOM 235 O PHE A 30 0.617 0.694 4.070 1.00 95.25 O
237
+ ATOM 236 CG PHE A 30 1.688 1.638 -0.189 1.00 95.25 C
238
+ ATOM 237 CD1 PHE A 30 1.485 3.004 -0.046 1.00 95.25 C
239
+ ATOM 238 CD2 PHE A 30 2.006 1.137 -1.445 1.00 95.25 C
240
+ ATOM 239 CE1 PHE A 30 1.598 3.861 -1.140 1.00 95.25 C
241
+ ATOM 240 CE2 PHE A 30 2.119 1.986 -2.543 1.00 95.25 C
242
+ ATOM 241 CZ PHE A 30 1.914 3.348 -2.387 1.00 95.25 C
243
+ ATOM 242 N LYS A 31 2.418 -0.484 3.941 1.00 93.69 N
244
+ ATOM 243 CA LYS A 31 2.115 -1.256 5.145 1.00 93.69 C
245
+ ATOM 244 C LYS A 31 2.143 -0.372 6.387 1.00 93.69 C
246
+ ATOM 245 CB LYS A 31 3.102 -2.414 5.301 1.00 93.69 C
247
+ ATOM 246 O LYS A 31 1.385 -0.596 7.332 1.00 93.69 O
248
+ ATOM 247 CG LYS A 31 2.773 -3.627 4.445 1.00 93.69 C
249
+ ATOM 248 CD LYS A 31 3.689 -4.801 4.766 1.00 93.69 C
250
+ ATOM 249 CE LYS A 31 3.260 -6.062 4.027 1.00 93.69 C
251
+ ATOM 250 NZ LYS A 31 4.145 -7.223 4.352 1.00 93.69 N
252
+ ATOM 251 N LEU A 32 3.045 0.625 6.332 1.00 94.44 N
253
+ ATOM 252 CA LEU A 32 3.078 1.579 7.434 1.00 94.44 C
254
+ ATOM 253 C LEU A 32 1.771 2.363 7.516 1.00 94.44 C
255
+ ATOM 254 CB LEU A 32 4.254 2.543 7.273 1.00 94.44 C
256
+ ATOM 255 O LEU A 32 1.241 2.584 8.609 1.00 94.44 O
257
+ ATOM 256 CG LEU A 32 5.648 1.949 7.477 1.00 94.44 C
258
+ ATOM 257 CD1 LEU A 32 6.719 2.971 7.105 1.00 94.44 C
259
+ ATOM 258 CD2 LEU A 32 5.828 1.479 8.914 1.00 94.44 C
260
+ ATOM 259 N ILE A 33 1.311 2.732 6.441 1.00 92.50 N
261
+ ATOM 260 CA ILE A 33 0.060 3.479 6.359 1.00 92.50 C
262
+ ATOM 261 C ILE A 33 -1.100 2.594 6.812 1.00 92.50 C
263
+ ATOM 262 CB ILE A 33 -0.191 4.008 4.930 1.00 92.50 C
264
+ ATOM 263 O ILE A 33 -1.935 3.014 7.617 1.00 92.50 O
265
+ ATOM 264 CG1 ILE A 33 0.890 5.020 4.539 1.00 92.50 C
266
+ ATOM 265 CG2 ILE A 33 -1.588 4.625 4.820 1.00 92.50 C
267
+ ATOM 266 CD1 ILE A 33 0.812 5.477 3.088 1.00 92.50 C
268
+ ATOM 267 N ALA A 34 -1.173 1.354 6.238 1.00 90.50 N
269
+ ATOM 268 CA ALA A 34 -2.242 0.425 6.590 1.00 90.50 C
270
+ ATOM 269 C ALA A 34 -2.217 0.102 8.086 1.00 90.50 C
271
+ ATOM 270 CB ALA A 34 -2.127 -0.856 5.770 1.00 90.50 C
272
+ ATOM 271 O ALA A 34 -3.262 0.070 8.734 1.00 90.50 O
273
+ ATOM 272 N ASN A 35 -0.989 -0.112 8.633 1.00 90.62 N
274
+ ATOM 273 CA ASN A 35 -0.833 -0.409 10.055 1.00 90.62 C
275
+ ATOM 274 C ASN A 35 -1.280 0.762 10.930 1.00 90.62 C
276
+ ATOM 275 CB ASN A 35 0.619 -0.779 10.367 1.00 90.62 C
277
+ ATOM 276 O ASN A 35 -1.885 0.561 11.984 1.00 90.62 O
278
+ ATOM 277 CG ASN A 35 0.983 -2.170 9.891 1.00 90.62 C
279
+ ATOM 278 ND2 ASN A 35 2.279 -2.438 9.773 1.00 90.62 N
280
+ ATOM 279 OD1 ASN A 35 0.108 -3.000 9.625 1.00 90.62 O
281
+ ATOM 280 N ALA A 36 -0.936 1.938 10.516 1.00 90.94 N
282
+ ATOM 281 CA ALA A 36 -1.343 3.143 11.234 1.00 90.94 C
283
+ ATOM 282 C ALA A 36 -2.863 3.260 11.289 1.00 90.94 C
284
+ ATOM 283 CB ALA A 36 -0.743 4.383 10.578 1.00 90.94 C
285
+ ATOM 284 O ALA A 36 -3.414 3.789 12.258 1.00 90.94 O
286
+ ATOM 285 N LYS A 37 -3.500 2.523 10.422 1.00 87.19 N
287
+ ATOM 286 CA LYS A 37 -4.957 2.600 10.359 1.00 87.19 C
288
+ ATOM 287 C LYS A 37 -5.598 1.321 10.891 1.00 87.19 C
289
+ ATOM 288 CB LYS A 37 -5.422 2.855 8.922 1.00 87.19 C
290
+ ATOM 289 O LYS A 37 -6.805 1.118 10.750 1.00 87.19 O
291
+ ATOM 290 CG LYS A 37 -4.883 4.145 8.320 1.00 87.19 C
292
+ ATOM 291 CD LYS A 37 -5.672 5.355 8.805 1.00 87.19 C
293
+ ATOM 292 CE LYS A 37 -5.258 6.625 8.070 1.00 87.19 C
294
+ ATOM 293 NZ LYS A 37 -5.824 7.848 8.711 1.00 87.19 N
295
+ ATOM 294 N THR A 38 -4.746 0.499 11.383 1.00 88.81 N
296
+ ATOM 295 CA THR A 38 -5.172 -0.757 11.992 1.00 88.81 C
297
+ ATOM 296 C THR A 38 -5.863 -1.646 10.961 1.00 88.81 C
298
+ ATOM 297 CB THR A 38 -6.121 -0.510 13.180 1.00 88.81 C
299
+ ATOM 298 O THR A 38 -6.863 -2.299 11.266 1.00 88.81 O
300
+ ATOM 299 CG2 THR A 38 -5.426 0.273 14.281 1.00 88.81 C
301
+ ATOM 300 OG1 THR A 38 -7.262 0.233 12.727 1.00 88.81 O
302
+ ATOM 301 N VAL A 39 -5.480 -1.498 9.727 1.00 87.25 N
303
+ ATOM 302 CA VAL A 39 -6.016 -2.324 8.648 1.00 87.25 C
304
+ ATOM 303 C VAL A 39 -5.180 -3.594 8.508 1.00 87.25 C
305
+ ATOM 304 CB VAL A 39 -6.051 -1.557 7.312 1.00 87.25 C
306
+ ATOM 305 O VAL A 39 -3.963 -3.527 8.312 1.00 87.25 O
307
+ ATOM 306 CG1 VAL A 39 -6.574 -2.451 6.191 1.00 87.25 C
308
+ ATOM 307 CG2 VAL A 39 -6.906 -0.297 7.441 1.00 87.25 C
309
+ ATOM 308 N GLU A 40 -5.781 -4.754 8.891 1.00 83.88 N
310
+ ATOM 309 CA GLU A 40 -5.188 -6.066 8.648 1.00 83.88 C
311
+ ATOM 310 C GLU A 40 -5.957 -6.832 7.574 1.00 83.88 C
312
+ ATOM 311 CB GLU A 40 -5.141 -6.883 9.945 1.00 83.88 C
313
+ ATOM 312 O GLU A 40 -7.098 -7.238 7.793 1.00 83.88 O
314
+ ATOM 313 CG GLU A 40 -4.199 -6.316 10.992 1.00 83.88 C
315
+ ATOM 314 CD GLU A 40 -4.078 -7.195 12.227 1.00 83.88 C
316
+ ATOM 315 OE1 GLU A 40 -3.254 -6.883 13.117 1.00 83.88 O
317
+ ATOM 316 OE2 GLU A 40 -4.812 -8.203 12.305 1.00 83.88 O
318
+ ATOM 317 N GLY A 41 -5.688 -6.625 6.332 1.00 86.69 N
319
+ ATOM 318 CA GLY A 41 -6.406 -7.285 5.254 1.00 86.69 C
320
+ ATOM 319 C GLY A 41 -5.492 -8.008 4.281 1.00 86.69 C
321
+ ATOM 320 O GLY A 41 -4.320 -8.242 4.578 1.00 86.69 O
322
+ ATOM 321 N VAL A 42 -6.129 -8.633 3.312 1.00 92.12 N
323
+ ATOM 322 CA VAL A 42 -5.441 -9.344 2.242 1.00 92.12 C
324
+ ATOM 323 C VAL A 42 -4.828 -8.344 1.265 1.00 92.12 C
325
+ ATOM 324 CB VAL A 42 -6.391 -10.305 1.495 1.00 92.12 C
326
+ ATOM 325 O VAL A 42 -5.520 -7.457 0.760 1.00 92.12 O
327
+ ATOM 326 CG1 VAL A 42 -5.660 -11.008 0.351 1.00 92.12 C
328
+ ATOM 327 CG2 VAL A 42 -6.984 -11.328 2.463 1.00 92.12 C
329
+ ATOM 328 N TRP A 43 -3.523 -8.531 1.076 1.00 93.44 N
330
+ ATOM 329 CA TRP A 43 -2.789 -7.625 0.198 1.00 93.44 C
331
+ ATOM 330 C TRP A 43 -2.670 -8.211 -1.207 1.00 93.44 C
332
+ ATOM 331 CB TRP A 43 -1.396 -7.340 0.764 1.00 93.44 C
333
+ ATOM 332 O TRP A 43 -2.316 -9.375 -1.372 1.00 93.44 O
334
+ ATOM 333 CG TRP A 43 -1.396 -6.406 1.939 1.00 93.44 C
335
+ ATOM 334 CD1 TRP A 43 -1.855 -6.672 3.199 1.00 93.44 C
336
+ ATOM 335 CD2 TRP A 43 -0.915 -5.059 1.962 1.00 93.44 C
337
+ ATOM 336 CE2 TRP A 43 -1.115 -4.566 3.270 1.00 93.44 C
338
+ ATOM 337 CE3 TRP A 43 -0.334 -4.223 1.002 1.00 93.44 C
339
+ ATOM 338 NE1 TRP A 43 -1.689 -5.570 4.004 1.00 93.44 N
340
+ ATOM 339 CH2 TRP A 43 -0.187 -2.469 2.684 1.00 93.44 C
341
+ ATOM 340 CZ2 TRP A 43 -0.754 -3.270 3.643 1.00 93.44 C
342
+ ATOM 341 CZ3 TRP A 43 0.025 -2.930 1.374 1.00 93.44 C
343
+ ATOM 342 N THR A 44 -3.010 -7.363 -2.139 1.00 95.62 N
344
+ ATOM 343 CA THR A 44 -2.799 -7.754 -3.529 1.00 95.62 C
345
+ ATOM 344 C THR A 44 -2.084 -6.645 -4.297 1.00 95.62 C
346
+ ATOM 345 CB THR A 44 -4.129 -8.086 -4.227 1.00 95.62 C
347
+ ATOM 346 O THR A 44 -2.400 -5.465 -4.133 1.00 95.62 O
348
+ ATOM 347 CG2 THR A 44 -3.898 -8.609 -5.641 1.00 95.62 C
349
+ ATOM 348 OG1 THR A 44 -4.820 -9.086 -3.467 1.00 95.62 O
350
+ ATOM 349 N LEU A 45 -1.095 -7.086 -4.969 1.00 95.50 N
351
+ ATOM 350 CA LEU A 45 -0.388 -6.148 -5.832 1.00 95.50 C
352
+ ATOM 351 C LEU A 45 -0.680 -6.434 -7.301 1.00 95.50 C
353
+ ATOM 352 CB LEU A 45 1.120 -6.215 -5.578 1.00 95.50 C
354
+ ATOM 353 O LEU A 45 -0.532 -7.570 -7.758 1.00 95.50 O
355
+ ATOM 354 CG LEU A 45 2.010 -5.473 -6.574 1.00 95.50 C
356
+ ATOM 355 CD1 LEU A 45 1.778 -3.969 -6.477 1.00 95.50 C
357
+ ATOM 356 CD2 LEU A 45 3.479 -5.809 -6.336 1.00 95.50 C
358
+ ATOM 357 N LYS A 46 -1.188 -5.410 -7.957 1.00 96.50 N
359
+ ATOM 358 CA LYS A 46 -1.264 -5.430 -9.414 1.00 96.50 C
360
+ ATOM 359 C LYS A 46 -0.076 -4.703 -10.039 1.00 96.50 C
361
+ ATOM 360 CB LYS A 46 -2.574 -4.805 -9.898 1.00 96.50 C
362
+ ATOM 361 O LYS A 46 -0.080 -3.475 -10.141 1.00 96.50 O
363
+ ATOM 362 CG LYS A 46 -3.729 -5.789 -10.008 1.00 96.50 C
364
+ ATOM 363 CD LYS A 46 -5.004 -5.105 -10.477 1.00 96.50 C
365
+ ATOM 364 CE LYS A 46 -6.168 -6.082 -10.562 1.00 96.50 C
366
+ ATOM 365 NZ LYS A 46 -7.441 -5.398 -10.930 1.00 96.50 N
367
+ ATOM 366 N ASP A 47 0.911 -5.547 -10.477 1.00 94.00 N
368
+ ATOM 367 CA ASP A 47 2.203 -5.008 -10.883 1.00 94.00 C
369
+ ATOM 368 C ASP A 47 2.078 -4.215 -12.188 1.00 94.00 C
370
+ ATOM 369 CB ASP A 47 3.229 -6.133 -11.047 1.00 94.00 C
371
+ ATOM 370 O ASP A 47 2.791 -3.230 -12.391 1.00 94.00 O
372
+ ATOM 371 CG ASP A 47 4.652 -5.621 -11.188 1.00 94.00 C
373
+ ATOM 372 OD1 ASP A 47 5.023 -4.652 -10.484 1.00 94.00 O
374
+ ATOM 373 OD2 ASP A 47 5.410 -6.188 -12.000 1.00 94.00 O
375
+ ATOM 374 N GLU A 48 1.106 -4.570 -13.070 1.00 95.12 N
376
+ ATOM 375 CA GLU A 48 0.926 -3.918 -14.359 1.00 95.12 C
377
+ ATOM 376 C GLU A 48 0.562 -2.445 -14.195 1.00 95.12 C
378
+ ATOM 377 CB GLU A 48 -0.153 -4.633 -15.180 1.00 95.12 C
379
+ ATOM 378 O GLU A 48 1.022 -1.596 -14.961 1.00 95.12 O
380
+ ATOM 379 CG GLU A 48 0.161 -6.098 -15.461 1.00 95.12 C
381
+ ATOM 380 CD GLU A 48 -0.388 -7.043 -14.406 1.00 95.12 C
382
+ ATOM 381 OE1 GLU A 48 -0.098 -8.258 -14.477 1.00 95.12 O
383
+ ATOM 382 OE2 GLU A 48 -1.116 -6.566 -13.508 1.00 95.12 O
384
+ ATOM 383 N ILE A 49 -0.188 -2.168 -13.148 1.00 96.38 N
385
+ ATOM 384 CA ILE A 49 -0.616 -0.786 -12.961 1.00 96.38 C
386
+ ATOM 385 C ILE A 49 -0.069 -0.253 -11.633 1.00 96.38 C
387
+ ATOM 386 CB ILE A 49 -2.156 -0.661 -12.992 1.00 96.38 C
388
+ ATOM 387 O ILE A 49 -0.460 0.827 -11.188 1.00 96.38 O
389
+ ATOM 388 CG1 ILE A 49 -2.787 -1.563 -11.930 1.00 96.38 C
390
+ ATOM 389 CG2 ILE A 49 -2.695 -0.997 -14.383 1.00 96.38 C
391
+ ATOM 390 CD1 ILE A 49 -4.277 -1.326 -11.719 1.00 96.38 C
392
+ ATOM 391 N LYS A 50 0.825 -0.943 -10.984 1.00 96.19 N
393
+ ATOM 392 CA LYS A 50 1.550 -0.573 -9.773 1.00 96.19 C
394
+ ATOM 393 C LYS A 50 0.589 -0.135 -8.672 1.00 96.19 C
395
+ ATOM 394 CB LYS A 50 2.555 0.542 -10.070 1.00 96.19 C
396
+ ATOM 395 O LYS A 50 0.800 0.897 -8.031 1.00 96.19 O
397
+ ATOM 396 CG LYS A 50 3.508 0.231 -11.211 1.00 96.19 C
398
+ ATOM 397 CD LYS A 50 4.375 -0.983 -10.906 1.00 96.19 C
399
+ ATOM 398 CE LYS A 50 5.375 -1.254 -12.016 1.00 96.19 C
400
+ ATOM 399 NZ LYS A 50 5.918 -2.645 -11.953 1.00 96.19 N
401
+ ATOM 400 N THR A 51 -0.456 -0.930 -8.406 1.00 97.88 N
402
+ ATOM 401 CA THR A 51 -1.494 -0.646 -7.426 1.00 97.88 C
403
+ ATOM 402 C THR A 51 -1.567 -1.757 -6.379 1.00 97.88 C
404
+ ATOM 403 CB THR A 51 -2.869 -0.478 -8.094 1.00 97.88 C
405
+ ATOM 404 O THR A 51 -1.664 -2.936 -6.727 1.00 97.88 O
406
+ ATOM 405 CG2 THR A 51 -3.957 -0.210 -7.062 1.00 97.88 C
407
+ ATOM 406 OG1 THR A 51 -2.816 0.622 -9.016 1.00 97.88 O
408
+ ATOM 407 N PHE A 52 -1.452 -1.291 -5.047 1.00 96.88 N
409
+ ATOM 408 CA PHE A 52 -1.686 -2.174 -3.912 1.00 96.88 C
410
+ ATOM 409 C PHE A 52 -3.115 -2.033 -3.402 1.00 96.88 C
411
+ ATOM 410 CB PHE A 52 -0.694 -1.874 -2.783 1.00 96.88 C
412
+ ATOM 411 O PHE A 52 -3.623 -0.919 -3.260 1.00 96.88 O
413
+ ATOM 412 CG PHE A 52 0.724 -2.264 -3.102 1.00 96.88 C
414
+ ATOM 413 CD1 PHE A 52 1.226 -3.496 -2.701 1.00 96.88 C
415
+ ATOM 414 CD2 PHE A 52 1.555 -1.399 -3.801 1.00 96.88 C
416
+ ATOM 415 CE1 PHE A 52 2.539 -3.861 -2.994 1.00 96.88 C
417
+ ATOM 416 CE2 PHE A 52 2.867 -1.757 -4.098 1.00 96.88 C
418
+ ATOM 417 CZ PHE A 52 3.357 -2.988 -3.693 1.00 96.88 C
419
+ ATOM 418 N THR A 53 -3.760 -3.240 -3.256 1.00 96.69 N
420
+ ATOM 419 CA THR A 53 -5.098 -3.256 -2.680 1.00 96.69 C
421
+ ATOM 420 C THR A 53 -5.125 -4.070 -1.390 1.00 96.69 C
422
+ ATOM 421 CB THR A 53 -6.129 -3.828 -3.672 1.00 96.69 C
423
+ ATOM 422 O THR A 53 -4.605 -5.188 -1.345 1.00 96.69 O
424
+ ATOM 423 CG2 THR A 53 -7.539 -3.762 -3.100 1.00 96.69 C
425
+ ATOM 424 OG1 THR A 53 -6.082 -3.072 -4.891 1.00 96.69 O
426
+ ATOM 425 N VAL A 54 -5.645 -3.385 -0.408 1.00 94.88 N
427
+ ATOM 426 CA VAL A 54 -5.840 -4.074 0.864 1.00 94.88 C
428
+ ATOM 427 C VAL A 54 -7.328 -4.129 1.195 1.00 94.88 C
429
+ ATOM 428 CB VAL A 54 -5.066 -3.381 2.008 1.00 94.88 C
430
+ ATOM 429 O VAL A 54 -8.008 -3.100 1.217 1.00 94.88 O
431
+ ATOM 430 CG1 VAL A 54 -5.191 -4.180 3.305 1.00 94.88 C
432
+ ATOM 431 CG2 VAL A 54 -3.598 -3.205 1.627 1.00 94.88 C
433
+ ATOM 432 N THR A 55 -7.793 -5.363 1.392 1.00 93.38 N
434
+ ATOM 433 CA THR A 55 -9.203 -5.543 1.718 1.00 93.38 C
435
+ ATOM 434 C THR A 55 -9.367 -6.109 3.125 1.00 93.38 C
436
+ ATOM 435 CB THR A 55 -9.891 -6.477 0.705 1.00 93.38 C
437
+ ATOM 436 O THR A 55 -8.773 -7.141 3.457 1.00 93.38 O
438
+ ATOM 437 CG2 THR A 55 -11.391 -6.586 0.990 1.00 93.38 C
439
+ ATOM 438 OG1 THR A 55 -9.711 -5.957 -0.618 1.00 93.38 O
440
+ ATOM 439 N GLU A 56 -9.891 -5.285 4.066 1.00 87.50 N
441
+ ATOM 440 CA GLU A 56 -10.211 -5.789 5.398 1.00 87.50 C
442
+ ATOM 441 C GLU A 56 -11.375 -6.773 5.352 1.00 87.50 C
443
+ ATOM 442 CB GLU A 56 -10.539 -4.629 6.344 1.00 87.50 C
444
+ ATOM 443 O GLU A 56 -12.281 -6.629 4.527 1.00 87.50 O
445
+ ATOM 444 CG GLU A 56 -10.594 -5.031 7.812 1.00 87.50 C
446
+ ATOM 445 CD GLU A 56 -10.875 -3.865 8.742 1.00 87.50 C
447
+ ATOM 446 OE1 GLU A 56 -10.922 -4.070 9.977 1.00 87.50 O
448
+ ATOM 447 OE2 GLU A 56 -11.055 -2.736 8.234 1.00 87.50 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_003_alphafold2_ptm_model_4_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_003_alphafold2_ptm_model_4_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 93.82392857142858,
6
+ "mean_plddt_core": 91.83,
7
+ "mean_plddt_switch_3A": 94.3095,
8
+ "mean_plddt_switch_2A": 94.34809523809525,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.007553792752133,
12
+ "rmsd_switch_3A": 8.303936339414689,
13
+ "rmsd_switch_2A": 8.521825249408584,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39119,
18
+ "tmalign_tm2": 0.39119,
19
+ "tmalign_aligned_len": 35,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7537741999643552,
25
+ "rmsd_switch_3A": 1.445843891576788,
26
+ "rmsd_switch_2A": 1.5095965779375464,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.74708,
31
+ "tmalign_tm2": 0.74708,
32
+ "tmalign_aligned_len": 56,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_004_alphafold2_ptm_model_5_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 11.805 0.384 -4.953 1.00 92.19 N
3
+ ATOM 2 CA THR A 1 10.602 1.106 -5.363 1.00 92.19 C
4
+ ATOM 3 C THR A 1 9.625 1.229 -4.203 1.00 92.19 C
5
+ ATOM 4 CB THR A 1 9.914 0.414 -6.555 1.00 92.19 C
6
+ ATOM 5 O THR A 1 9.430 0.279 -3.441 1.00 92.19 O
7
+ ATOM 6 CG2 THR A 1 8.766 1.259 -7.090 1.00 92.19 C
8
+ ATOM 7 OG1 THR A 1 10.867 0.210 -7.602 1.00 92.19 O
9
+ ATOM 8 N THR A 2 9.266 2.424 -4.055 1.00 96.00 N
10
+ ATOM 9 CA THR A 2 8.367 2.668 -2.932 1.00 96.00 C
11
+ ATOM 10 C THR A 2 6.914 2.500 -3.355 1.00 96.00 C
12
+ ATOM 11 CB THR A 2 8.578 4.078 -2.348 1.00 96.00 C
13
+ ATOM 12 O THR A 2 6.457 3.143 -4.305 1.00 96.00 O
14
+ ATOM 13 CG2 THR A 2 7.703 4.297 -1.115 1.00 96.00 C
15
+ ATOM 14 OG1 THR A 2 9.953 4.238 -1.979 1.00 96.00 O
16
+ ATOM 15 N TYR A 3 6.281 1.544 -2.678 1.00 96.88 N
17
+ ATOM 16 CA TYR A 3 4.875 1.276 -2.959 1.00 96.88 C
18
+ ATOM 17 C TYR A 3 3.986 1.784 -1.829 1.00 96.88 C
19
+ ATOM 18 CB TYR A 3 4.645 -0.224 -3.170 1.00 96.88 C
20
+ ATOM 19 O TYR A 3 4.402 1.808 -0.667 1.00 96.88 O
21
+ ATOM 20 CG TYR A 3 5.230 -0.752 -4.457 1.00 96.88 C
22
+ ATOM 21 CD1 TYR A 3 4.469 -0.805 -5.621 1.00 96.88 C
23
+ ATOM 22 CD2 TYR A 3 6.547 -1.201 -4.508 1.00 96.88 C
24
+ ATOM 23 CE1 TYR A 3 5.004 -1.294 -6.809 1.00 96.88 C
25
+ ATOM 24 CE2 TYR A 3 7.090 -1.691 -5.691 1.00 96.88 C
26
+ ATOM 25 OH TYR A 3 6.852 -2.219 -8.008 1.00 96.88 O
27
+ ATOM 26 CZ TYR A 3 6.316 -1.733 -6.832 1.00 96.88 C
28
+ ATOM 27 N LYS A 4 2.812 2.176 -2.250 1.00 97.69 N
29
+ ATOM 28 CA LYS A 4 1.837 2.705 -1.301 1.00 97.69 C
30
+ ATOM 29 C LYS A 4 0.520 1.940 -1.382 1.00 97.69 C
31
+ ATOM 30 CB LYS A 4 1.596 4.195 -1.554 1.00 97.69 C
32
+ ATOM 31 O LYS A 4 0.071 1.579 -2.473 1.00 97.69 O
33
+ ATOM 32 CG LYS A 4 0.643 4.844 -0.562 1.00 97.69 C
34
+ ATOM 33 CD LYS A 4 0.345 6.289 -0.938 1.00 97.69 C
35
+ ATOM 34 CE LYS A 4 1.557 7.188 -0.722 1.00 97.69 C
36
+ ATOM 35 NZ LYS A 4 1.264 8.609 -1.071 1.00 97.69 N
37
+ ATOM 36 N LEU A 5 -0.019 1.650 -0.193 1.00 96.75 N
38
+ ATOM 37 CA LEU A 5 -1.336 1.033 -0.076 1.00 96.75 C
39
+ ATOM 38 C LEU A 5 -2.330 1.990 0.574 1.00 96.75 C
40
+ ATOM 39 CB LEU A 5 -1.251 -0.262 0.736 1.00 96.75 C
41
+ ATOM 40 O LEU A 5 -2.059 2.539 1.645 1.00 96.75 O
42
+ ATOM 41 CG LEU A 5 -2.580 -0.937 1.077 1.00 96.75 C
43
+ ATOM 42 CD1 LEU A 5 -3.244 -1.472 -0.188 1.00 96.75 C
44
+ ATOM 43 CD2 LEU A 5 -2.367 -2.057 2.090 1.00 96.75 C
45
+ ATOM 44 N ILE A 6 -3.443 2.102 -0.117 1.00 96.44 N
46
+ ATOM 45 CA ILE A 6 -4.562 2.873 0.416 1.00 96.44 C
47
+ ATOM 46 C ILE A 6 -5.750 1.949 0.671 1.00 96.44 C
48
+ ATOM 47 CB ILE A 6 -4.965 4.016 -0.542 1.00 96.44 C
49
+ ATOM 48 O ILE A 6 -6.250 1.302 -0.251 1.00 96.44 O
50
+ ATOM 49 CG1 ILE A 6 -3.781 4.957 -0.782 1.00 96.44 C
51
+ ATOM 50 CG2 ILE A 6 -6.172 4.781 0.012 1.00 96.44 C
52
+ ATOM 51 CD1 ILE A 6 -4.023 5.996 -1.870 1.00 96.44 C
53
+ ATOM 52 N LEU A 7 -6.137 1.940 1.899 1.00 94.88 N
54
+ ATOM 53 CA LEU A 7 -7.320 1.161 2.244 1.00 94.88 C
55
+ ATOM 54 C LEU A 7 -8.516 2.072 2.490 1.00 94.88 C
56
+ ATOM 55 CB LEU A 7 -7.055 0.301 3.482 1.00 94.88 C
57
+ ATOM 56 O LEU A 7 -8.516 2.867 3.434 1.00 94.88 O
58
+ ATOM 57 CG LEU A 7 -6.016 -0.810 3.326 1.00 94.88 C
59
+ ATOM 58 CD1 LEU A 7 -5.645 -1.382 4.688 1.00 94.88 C
60
+ ATOM 59 CD2 LEU A 7 -6.539 -1.906 2.404 1.00 94.88 C
61
+ ATOM 60 N ASN A 8 -9.484 1.996 1.613 1.00 93.75 N
62
+ ATOM 61 CA ASN A 8 -10.734 2.727 1.812 1.00 93.75 C
63
+ ATOM 62 C ASN A 8 -11.789 1.858 2.492 1.00 93.75 C
64
+ ATOM 63 CB ASN A 8 -11.266 3.260 0.480 1.00 93.75 C
65
+ ATOM 64 O ASN A 8 -12.539 1.145 1.822 1.00 93.75 O
66
+ ATOM 65 CG ASN A 8 -10.406 4.383 -0.080 1.00 93.75 C
67
+ ATOM 66 ND2 ASN A 8 -10.156 4.340 -1.382 1.00 93.75 N
68
+ ATOM 67 OD1 ASN A 8 -9.984 5.277 0.652 1.00 93.75 O
69
+ ATOM 68 N LEU A 9 -11.781 1.956 3.715 1.00 90.06 N
70
+ ATOM 69 CA LEU A 9 -12.734 1.178 4.500 1.00 90.06 C
71
+ ATOM 70 C LEU A 9 -14.031 1.958 4.711 1.00 90.06 C
72
+ ATOM 71 CB LEU A 9 -12.133 0.791 5.852 1.00 90.06 C
73
+ ATOM 72 O LEU A 9 -14.070 3.172 4.496 1.00 90.06 O
74
+ ATOM 73 CG LEU A 9 -10.758 0.127 5.812 1.00 90.06 C
75
+ ATOM 74 CD1 LEU A 9 -10.195 -0.013 7.227 1.00 90.06 C
76
+ ATOM 75 CD2 LEU A 9 -10.836 -1.232 5.129 1.00 90.06 C
77
+ ATOM 76 N LYS A 10 -15.156 1.337 4.988 1.00 88.25 N
78
+ ATOM 77 CA LYS A 10 -16.453 1.985 5.156 1.00 88.25 C
79
+ ATOM 78 C LYS A 10 -16.375 3.109 6.188 1.00 88.25 C
80
+ ATOM 79 CB LYS A 10 -17.516 0.966 5.570 1.00 88.25 C
81
+ ATOM 80 O LYS A 10 -16.922 4.199 5.965 1.00 88.25 O
82
+ ATOM 81 CG LYS A 10 -17.984 0.059 4.438 1.00 88.25 C
83
+ ATOM 82 CD LYS A 10 -19.109 -0.855 4.883 1.00 88.25 C
84
+ ATOM 83 CE LYS A 10 -19.531 -1.806 3.770 1.00 88.25 C
85
+ ATOM 84 NZ LYS A 10 -20.672 -2.684 4.188 1.00 88.25 N
86
+ ATOM 85 N GLN A 11 -15.602 2.928 7.223 1.00 90.81 N
87
+ ATOM 86 CA GLN A 11 -15.633 3.900 8.312 1.00 90.81 C
88
+ ATOM 87 C GLN A 11 -14.258 4.516 8.547 1.00 90.81 C
89
+ ATOM 88 CB GLN A 11 -16.141 3.248 9.602 1.00 90.81 C
90
+ ATOM 89 O GLN A 11 -14.109 5.410 9.375 1.00 90.81 O
91
+ ATOM 90 CG GLN A 11 -17.578 2.748 9.508 1.00 90.81 C
92
+ ATOM 91 CD GLN A 11 -18.078 2.145 10.812 1.00 90.81 C
93
+ ATOM 92 NE2 GLN A 11 -18.641 0.948 10.734 1.00 90.81 N
94
+ ATOM 93 OE1 GLN A 11 -17.938 2.748 11.883 1.00 90.81 O
95
+ ATOM 94 N ALA A 12 -13.281 4.090 7.684 1.00 90.81 N
96
+ ATOM 95 CA ALA A 12 -11.930 4.602 7.902 1.00 90.81 C
97
+ ATOM 96 C ALA A 12 -11.109 4.539 6.621 1.00 90.81 C
98
+ ATOM 97 CB ALA A 12 -11.242 3.818 9.016 1.00 90.81 C
99
+ ATOM 98 O ALA A 12 -11.539 3.957 5.625 1.00 90.81 O
100
+ ATOM 99 N LYS A 13 -10.094 5.375 6.676 1.00 92.94 N
101
+ ATOM 100 CA LYS A 13 -9.078 5.344 5.621 1.00 92.94 C
102
+ ATOM 101 C LYS A 13 -7.688 5.137 6.203 1.00 92.94 C
103
+ ATOM 102 CB LYS A 13 -9.117 6.633 4.801 1.00 92.94 C
104
+ ATOM 103 O LYS A 13 -7.281 5.848 7.125 1.00 92.94 O
105
+ ATOM 104 CG LYS A 13 -8.219 6.613 3.576 1.00 92.94 C
106
+ ATOM 105 CD LYS A 13 -8.344 7.898 2.770 1.00 92.94 C
107
+ ATOM 106 CE LYS A 13 -7.332 7.945 1.629 1.00 92.94 C
108
+ ATOM 107 NZ LYS A 13 -7.484 9.180 0.804 1.00 92.94 N
109
+ ATOM 108 N GLU A 14 -7.016 4.129 5.617 1.00 94.81 N
110
+ ATOM 109 CA GLU A 14 -5.676 3.812 6.102 1.00 94.81 C
111
+ ATOM 110 C GLU A 14 -4.672 3.760 4.953 1.00 94.81 C
112
+ ATOM 111 CB GLU A 14 -5.680 2.482 6.859 1.00 94.81 C
113
+ ATOM 112 O GLU A 14 -5.039 3.461 3.816 1.00 94.81 O
114
+ ATOM 113 CG GLU A 14 -6.543 2.492 8.117 1.00 94.81 C
115
+ ATOM 114 CD GLU A 14 -6.406 1.227 8.945 1.00 94.81 C
116
+ ATOM 115 OE1 GLU A 14 -7.113 1.094 9.969 1.00 94.81 O
117
+ ATOM 116 OE2 GLU A 14 -5.582 0.362 8.570 1.00 94.81 O
118
+ ATOM 117 N GLU A 15 -3.432 4.043 5.418 1.00 95.81 N
119
+ ATOM 118 CA GLU A 15 -2.373 4.031 4.414 1.00 95.81 C
120
+ ATOM 119 C GLU A 15 -1.122 3.332 4.941 1.00 95.81 C
121
+ ATOM 120 CB GLU A 15 -2.033 5.453 3.969 1.00 95.81 C
122
+ ATOM 121 O GLU A 15 -0.854 3.352 6.145 1.00 95.81 O
123
+ ATOM 122 CG GLU A 15 -3.211 6.207 3.369 1.00 95.81 C
124
+ ATOM 123 CD GLU A 15 -2.889 7.656 3.033 1.00 95.81 C
125
+ ATOM 124 OE1 GLU A 15 -3.801 8.398 2.602 1.00 95.81 O
126
+ ATOM 125 OE2 GLU A 15 -1.713 8.055 3.203 1.00 95.81 O
127
+ ATOM 126 N ALA A 16 -0.443 2.703 3.936 1.00 94.62 N
128
+ ATOM 127 CA ALA A 16 0.829 2.061 4.258 1.00 94.62 C
129
+ ATOM 128 C ALA A 16 1.837 2.246 3.127 1.00 94.62 C
130
+ ATOM 129 CB ALA A 16 0.618 0.575 4.539 1.00 94.62 C
131
+ ATOM 130 O ALA A 16 1.478 2.182 1.948 1.00 94.62 O
132
+ ATOM 131 N ILE A 17 3.082 2.549 3.602 1.00 96.56 N
133
+ ATOM 132 CA ILE A 17 4.141 2.727 2.613 1.00 96.56 C
134
+ ATOM 133 C ILE A 17 5.273 1.738 2.887 1.00 96.56 C
135
+ ATOM 134 CB ILE A 17 4.680 4.176 2.617 1.00 96.56 C
136
+ ATOM 135 O ILE A 17 5.711 1.591 4.031 1.00 96.56 O
137
+ ATOM 136 CG1 ILE A 17 3.547 5.168 2.346 1.00 96.56 C
138
+ ATOM 137 CG2 ILE A 17 5.809 4.332 1.593 1.00 96.56 C
139
+ ATOM 138 CD1 ILE A 17 3.926 6.625 2.586 1.00 96.56 C
140
+ ATOM 139 N LYS A 18 5.688 1.132 1.786 1.00 96.94 N
141
+ ATOM 140 CA LYS A 18 6.758 0.156 1.968 1.00 96.94 C
142
+ ATOM 141 C LYS A 18 7.629 0.057 0.718 1.00 96.94 C
143
+ ATOM 142 CB LYS A 18 6.184 -1.217 2.314 1.00 96.94 C
144
+ ATOM 143 O LYS A 18 7.121 0.098 -0.404 1.00 96.94 O
145
+ ATOM 144 CG LYS A 18 7.230 -2.250 2.699 1.00 96.94 C
146
+ ATOM 145 CD LYS A 18 7.785 -1.991 4.098 1.00 96.94 C
147
+ ATOM 146 CE LYS A 18 8.656 -3.141 4.574 1.00 96.94 C
148
+ ATOM 147 NZ LYS A 18 9.398 -2.793 5.824 1.00 96.94 N
149
+ ATOM 148 N GLU A 19 8.969 -0.144 1.008 1.00 96.44 N
150
+ ATOM 149 CA GLU A 19 9.883 -0.386 -0.108 1.00 96.44 C
151
+ ATOM 150 C GLU A 19 9.883 -1.858 -0.510 1.00 96.44 C
152
+ ATOM 151 CB GLU A 19 11.297 0.064 0.248 1.00 96.44 C
153
+ ATOM 152 O GLU A 19 10.156 -2.732 0.316 1.00 96.44 O
154
+ ATOM 153 CG GLU A 19 11.469 1.575 0.310 1.00 96.44 C
155
+ ATOM 154 CD GLU A 19 12.914 2.010 0.501 1.00 96.44 C
156
+ ATOM 155 OE1 GLU A 19 13.484 2.629 -0.423 1.00 96.44 O
157
+ ATOM 156 OE2 GLU A 19 13.477 1.729 1.583 1.00 96.44 O
158
+ ATOM 157 N LEU A 20 9.625 -2.027 -1.825 1.00 94.56 N
159
+ ATOM 158 CA LEU A 20 9.602 -3.406 -2.303 1.00 94.56 C
160
+ ATOM 159 C LEU A 20 10.297 -3.525 -3.656 1.00 94.56 C
161
+ ATOM 160 CB LEU A 20 8.156 -3.906 -2.412 1.00 94.56 C
162
+ ATOM 161 O LEU A 20 10.531 -2.520 -4.328 1.00 94.56 O
163
+ ATOM 162 CG LEU A 20 7.383 -4.031 -1.099 1.00 94.56 C
164
+ ATOM 163 CD1 LEU A 20 5.879 -4.051 -1.369 1.00 94.56 C
165
+ ATOM 164 CD2 LEU A 20 7.809 -5.281 -0.340 1.00 94.56 C
166
+ ATOM 165 N VAL A 21 10.492 -4.812 -4.012 1.00 94.38 N
167
+ ATOM 166 CA VAL A 21 11.328 -5.098 -5.172 1.00 94.38 C
168
+ ATOM 167 C VAL A 21 10.516 -4.898 -6.453 1.00 94.38 C
169
+ ATOM 168 CB VAL A 21 11.891 -6.535 -5.121 1.00 94.38 C
170
+ ATOM 169 O VAL A 21 11.039 -4.383 -7.449 1.00 94.38 O
171
+ ATOM 170 CG1 VAL A 21 12.914 -6.672 -3.996 1.00 94.38 C
172
+ ATOM 171 CG2 VAL A 21 10.766 -7.551 -4.949 1.00 94.38 C
173
+ ATOM 172 N ASP A 22 9.258 -5.340 -6.402 1.00 94.38 N
174
+ ATOM 173 CA ASP A 22 8.422 -5.266 -7.598 1.00 94.38 C
175
+ ATOM 174 C ASP A 22 6.938 -5.277 -7.234 1.00 94.38 C
176
+ ATOM 175 CB ASP A 22 8.742 -6.426 -8.547 1.00 94.38 C
177
+ ATOM 176 O ASP A 22 6.582 -5.473 -6.070 1.00 94.38 O
178
+ ATOM 177 CG ASP A 22 8.523 -7.789 -7.906 1.00 94.38 C
179
+ ATOM 178 OD1 ASP A 22 7.359 -8.227 -7.785 1.00 94.38 O
180
+ ATOM 179 OD2 ASP A 22 9.523 -8.430 -7.523 1.00 94.38 O
181
+ ATOM 180 N ALA A 23 6.047 -5.047 -8.188 1.00 91.69 N
182
+ ATOM 181 CA ALA A 23 4.602 -4.938 -7.988 1.00 91.69 C
183
+ ATOM 182 C ALA A 23 4.016 -6.258 -7.504 1.00 91.69 C
184
+ ATOM 183 CB ALA A 23 3.918 -4.496 -9.281 1.00 91.69 C
185
+ ATOM 184 O ALA A 23 3.109 -6.273 -6.668 1.00 91.69 O
186
+ ATOM 185 N GLY A 24 4.555 -7.363 -8.070 1.00 93.62 N
187
+ ATOM 186 CA GLY A 24 4.078 -8.664 -7.629 1.00 93.62 C
188
+ ATOM 187 C GLY A 24 4.293 -8.906 -6.148 1.00 93.62 C
189
+ ATOM 188 O GLY A 24 3.395 -9.391 -5.457 1.00 93.62 O
190
+ ATOM 189 N THR A 25 5.543 -8.594 -5.660 1.00 95.25 N
191
+ ATOM 190 CA THR A 25 5.859 -8.727 -4.246 1.00 95.25 C
192
+ ATOM 191 C THR A 25 5.043 -7.746 -3.410 1.00 95.25 C
193
+ ATOM 192 CB THR A 25 7.359 -8.508 -3.980 1.00 95.25 C
194
+ ATOM 193 O THR A 25 4.586 -8.078 -2.316 1.00 95.25 O
195
+ ATOM 194 CG2 THR A 25 7.711 -8.797 -2.525 1.00 95.25 C
196
+ ATOM 195 OG1 THR A 25 8.125 -9.383 -4.824 1.00 95.25 O
197
+ ATOM 196 N ALA A 26 4.793 -6.551 -3.900 1.00 94.62 N
198
+ ATOM 197 CA ALA A 26 3.994 -5.527 -3.230 1.00 94.62 C
199
+ ATOM 198 C ALA A 26 2.545 -5.977 -3.076 1.00 94.62 C
200
+ ATOM 199 CB ALA A 26 4.059 -4.211 -4.000 1.00 94.62 C
201
+ ATOM 200 O ALA A 26 1.944 -5.809 -2.012 1.00 94.62 O
202
+ ATOM 201 N GLU A 27 2.016 -6.547 -4.086 1.00 93.00 N
203
+ ATOM 202 CA GLU A 27 0.636 -7.023 -4.051 1.00 93.00 C
204
+ ATOM 203 C GLU A 27 0.450 -8.094 -2.980 1.00 93.00 C
205
+ ATOM 204 CB GLU A 27 0.218 -7.566 -5.418 1.00 93.00 C
206
+ ATOM 205 O GLU A 27 -0.503 -8.039 -2.199 1.00 93.00 O
207
+ ATOM 206 CG GLU A 27 -1.235 -8.016 -5.484 1.00 93.00 C
208
+ ATOM 207 CD GLU A 27 -1.671 -8.438 -6.879 1.00 93.00 C
209
+ ATOM 208 OE1 GLU A 27 -2.811 -8.930 -7.035 1.00 93.00 O
210
+ ATOM 209 OE2 GLU A 27 -0.865 -8.273 -7.824 1.00 93.00 O
211
+ ATOM 210 N LYS A 28 1.350 -9.109 -2.938 1.00 94.75 N
212
+ ATOM 211 CA LYS A 28 1.265 -10.172 -1.941 1.00 94.75 C
213
+ ATOM 212 C LYS A 28 1.366 -9.609 -0.527 1.00 94.75 C
214
+ ATOM 213 CB LYS A 28 2.363 -11.211 -2.172 1.00 94.75 C
215
+ ATOM 214 O LYS A 28 0.627 -10.031 0.367 1.00 94.75 O
216
+ ATOM 215 CG LYS A 28 2.158 -12.062 -3.416 1.00 94.75 C
217
+ ATOM 216 CD LYS A 28 3.258 -13.109 -3.568 1.00 94.75 C
218
+ ATOM 217 CE LYS A 28 3.078 -13.930 -4.836 1.00 94.75 C
219
+ ATOM 218 NZ LYS A 28 4.184 -14.922 -5.016 1.00 94.75 N
220
+ ATOM 219 N TYR A 29 2.279 -8.703 -0.365 1.00 94.31 N
221
+ ATOM 220 CA TYR A 29 2.486 -8.070 0.935 1.00 94.31 C
222
+ ATOM 221 C TYR A 29 1.248 -7.301 1.369 1.00 94.31 C
223
+ ATOM 222 CB TYR A 29 3.699 -7.137 0.892 1.00 94.31 C
224
+ ATOM 223 O TYR A 29 0.760 -7.473 2.488 1.00 94.31 O
225
+ ATOM 224 CG TYR A 29 3.965 -6.430 2.197 1.00 94.31 C
226
+ ATOM 225 CD1 TYR A 29 3.479 -5.145 2.426 1.00 94.31 C
227
+ ATOM 226 CD2 TYR A 29 4.699 -7.043 3.205 1.00 94.31 C
228
+ ATOM 227 CE1 TYR A 29 3.723 -4.484 3.625 1.00 94.31 C
229
+ ATOM 228 CE2 TYR A 29 4.949 -6.391 4.410 1.00 94.31 C
230
+ ATOM 229 OH TYR A 29 4.703 -4.469 5.801 1.00 94.31 O
231
+ ATOM 230 CZ TYR A 29 4.457 -5.117 4.609 1.00 94.31 C
232
+ ATOM 231 N PHE A 30 0.714 -6.434 0.482 1.00 94.81 N
233
+ ATOM 232 CA PHE A 30 -0.400 -5.562 0.837 1.00 94.81 C
234
+ ATOM 233 C PHE A 30 -1.686 -6.363 0.998 1.00 94.81 C
235
+ ATOM 234 CB PHE A 30 -0.591 -4.473 -0.221 1.00 94.81 C
236
+ ATOM 235 O PHE A 30 -2.549 -6.012 1.803 1.00 94.81 O
237
+ ATOM 236 CG PHE A 30 0.521 -3.457 -0.256 1.00 94.81 C
238
+ ATOM 237 CD1 PHE A 30 1.145 -3.051 0.917 1.00 94.81 C
239
+ ATOM 238 CD2 PHE A 30 0.942 -2.912 -1.461 1.00 94.81 C
240
+ ATOM 239 CE1 PHE A 30 2.174 -2.111 0.888 1.00 94.81 C
241
+ ATOM 240 CE2 PHE A 30 1.970 -1.974 -1.498 1.00 94.81 C
242
+ ATOM 241 CZ PHE A 30 2.584 -1.574 -0.322 1.00 94.81 C
243
+ ATOM 242 N LYS A 31 -1.851 -7.480 0.320 1.00 92.94 N
244
+ ATOM 243 CA LYS A 31 -2.994 -8.367 0.515 1.00 92.94 C
245
+ ATOM 244 C LYS A 31 -2.980 -8.984 1.911 1.00 92.94 C
246
+ ATOM 245 CB LYS A 31 -3.002 -9.469 -0.543 1.00 92.94 C
247
+ ATOM 246 O LYS A 31 -4.035 -9.195 2.510 1.00 92.94 O
248
+ ATOM 247 CG LYS A 31 -3.568 -9.039 -1.888 1.00 92.94 C
249
+ ATOM 248 CD LYS A 31 -3.684 -10.211 -2.852 1.00 92.94 C
250
+ ATOM 249 CE LYS A 31 -4.297 -9.789 -4.180 1.00 92.94 C
251
+ ATOM 250 NZ LYS A 31 -4.371 -10.922 -5.145 1.00 92.94 N
252
+ ATOM 251 N LEU A 32 -1.797 -9.250 2.381 1.00 94.12 N
253
+ ATOM 252 CA LEU A 32 -1.675 -9.766 3.740 1.00 94.12 C
254
+ ATOM 253 C LEU A 32 -2.178 -8.742 4.758 1.00 94.12 C
255
+ ATOM 254 CB LEU A 32 -0.221 -10.133 4.047 1.00 94.12 C
256
+ ATOM 255 O LEU A 32 -2.873 -9.102 5.711 1.00 94.12 O
257
+ ATOM 256 CG LEU A 32 0.319 -11.391 3.363 1.00 94.12 C
258
+ ATOM 257 CD1 LEU A 32 1.814 -11.531 3.619 1.00 94.12 C
259
+ ATOM 258 CD2 LEU A 32 -0.433 -12.625 3.846 1.00 94.12 C
260
+ ATOM 259 N ILE A 33 -1.843 -7.527 4.531 1.00 91.94 N
261
+ ATOM 260 CA ILE A 33 -2.260 -6.438 5.406 1.00 91.94 C
262
+ ATOM 261 C ILE A 33 -3.775 -6.262 5.324 1.00 91.94 C
263
+ ATOM 262 CB ILE A 33 -1.547 -5.113 5.047 1.00 91.94 C
264
+ ATOM 263 O ILE A 33 -4.449 -6.137 6.352 1.00 91.94 O
265
+ ATOM 264 CG1 ILE A 33 -0.041 -5.230 5.309 1.00 91.94 C
266
+ ATOM 265 CG2 ILE A 33 -2.150 -3.943 5.824 1.00 91.94 C
267
+ ATOM 266 CD1 ILE A 33 0.765 -4.031 4.836 1.00 91.94 C
268
+ ATOM 267 N ALA A 34 -4.297 -6.227 4.070 1.00 91.44 N
269
+ ATOM 268 CA ALA A 34 -5.734 -6.066 3.881 1.00 91.44 C
270
+ ATOM 269 C ALA A 34 -6.504 -7.230 4.508 1.00 91.44 C
271
+ ATOM 270 CB ALA A 34 -6.066 -5.953 2.396 1.00 91.44 C
272
+ ATOM 271 O ALA A 34 -7.523 -7.023 5.168 1.00 91.44 O
273
+ ATOM 272 N ASN A 35 -5.977 -8.461 4.359 1.00 90.94 N
274
+ ATOM 273 CA ASN A 35 -6.617 -9.648 4.918 1.00 90.94 C
275
+ ATOM 274 C ASN A 35 -6.605 -9.625 6.445 1.00 90.94 C
276
+ ATOM 275 CB ASN A 35 -5.941 -10.922 4.402 1.00 90.94 C
277
+ ATOM 276 O ASN A 35 -7.570 -10.055 7.082 1.00 90.94 O
278
+ ATOM 277 CG ASN A 35 -6.352 -11.266 2.984 1.00 90.94 C
279
+ ATOM 278 ND2 ASN A 35 -5.531 -12.055 2.305 1.00 90.94 N
280
+ ATOM 279 OD1 ASN A 35 -7.398 -10.820 2.502 1.00 90.94 O
281
+ ATOM 280 N ALA A 36 -5.531 -9.188 7.000 1.00 90.81 N
282
+ ATOM 281 CA ALA A 36 -5.398 -9.086 8.453 1.00 90.81 C
283
+ ATOM 282 C ALA A 36 -6.434 -8.117 9.031 1.00 90.81 C
284
+ ATOM 283 CB ALA A 36 -3.990 -8.633 8.828 1.00 90.81 C
285
+ ATOM 284 O ALA A 36 -6.906 -8.305 10.156 1.00 90.81 O
286
+ ATOM 285 N LYS A 37 -6.941 -7.285 8.180 1.00 87.12 N
287
+ ATOM 286 CA LYS A 37 -7.910 -6.293 8.625 1.00 87.12 C
288
+ ATOM 287 C LYS A 37 -9.320 -6.648 8.164 1.00 87.12 C
289
+ ATOM 288 CB LYS A 37 -7.527 -4.902 8.117 1.00 87.12 C
290
+ ATOM 289 O LYS A 37 -10.250 -5.852 8.305 1.00 87.12 O
291
+ ATOM 290 CG LYS A 37 -6.164 -4.426 8.586 1.00 87.12 C
292
+ ATOM 291 CD LYS A 37 -6.203 -3.955 10.039 1.00 87.12 C
293
+ ATOM 292 CE LYS A 37 -4.887 -3.320 10.461 1.00 87.12 C
294
+ ATOM 293 NZ LYS A 37 -4.816 -3.111 11.938 1.00 87.12 N
295
+ ATOM 294 N THR A 38 -9.359 -7.805 7.570 1.00 87.12 N
296
+ ATOM 295 CA THR A 38 -10.625 -8.352 7.086 1.00 87.12 C
297
+ ATOM 296 C THR A 38 -11.203 -7.484 5.973 1.00 87.12 C
298
+ ATOM 297 CB THR A 38 -11.648 -8.484 8.227 1.00 87.12 C
299
+ ATOM 298 O THR A 38 -12.422 -7.309 5.887 1.00 87.12 O
300
+ ATOM 299 CG2 THR A 38 -12.398 -9.812 8.141 1.00 87.12 C
301
+ ATOM 300 OG1 THR A 38 -10.969 -8.414 9.484 1.00 87.12 O
302
+ ATOM 301 N VAL A 39 -10.336 -6.824 5.305 1.00 85.94 N
303
+ ATOM 302 CA VAL A 39 -10.750 -6.012 4.168 1.00 85.94 C
304
+ ATOM 303 C VAL A 39 -10.773 -6.863 2.902 1.00 85.94 C
305
+ ATOM 304 CB VAL A 39 -9.828 -4.789 3.975 1.00 85.94 C
306
+ ATOM 305 O VAL A 39 -9.758 -7.453 2.525 1.00 85.94 O
307
+ ATOM 306 CG1 VAL A 39 -10.250 -3.979 2.752 1.00 85.94 C
308
+ ATOM 307 CG2 VAL A 39 -9.828 -3.914 5.227 1.00 85.94 C
309
+ ATOM 308 N GLU A 40 -12.008 -7.152 2.457 1.00 81.19 N
310
+ ATOM 309 CA GLU A 40 -12.188 -7.777 1.150 1.00 81.19 C
311
+ ATOM 310 C GLU A 40 -12.773 -6.789 0.145 1.00 81.19 C
312
+ ATOM 311 CB GLU A 40 -13.094 -9.008 1.263 1.00 81.19 C
313
+ ATOM 312 O GLU A 40 -13.938 -6.395 0.258 1.00 81.19 O
314
+ ATOM 313 CG GLU A 40 -12.430 -10.195 1.957 1.00 81.19 C
315
+ ATOM 314 CD GLU A 40 -13.180 -11.500 1.754 1.00 81.19 C
316
+ ATOM 315 OE1 GLU A 40 -12.531 -12.570 1.725 1.00 81.19 O
317
+ ATOM 316 OE2 GLU A 40 -14.422 -11.453 1.621 1.00 81.19 O
318
+ ATOM 317 N GLY A 41 -11.992 -6.156 -0.602 1.00 86.69 N
319
+ ATOM 318 CA GLY A 41 -12.461 -5.145 -1.534 1.00 86.69 C
320
+ ATOM 319 C GLY A 41 -11.836 -5.266 -2.910 1.00 86.69 C
321
+ ATOM 320 O GLY A 41 -11.266 -6.305 -3.252 1.00 86.69 O
322
+ ATOM 321 N VAL A 42 -12.227 -4.352 -3.756 1.00 90.69 N
323
+ ATOM 322 CA VAL A 42 -11.711 -4.254 -5.117 1.00 90.69 C
324
+ ATOM 323 C VAL A 42 -10.320 -3.627 -5.102 1.00 90.69 C
325
+ ATOM 324 CB VAL A 42 -12.656 -3.432 -6.023 1.00 90.69 C
326
+ ATOM 325 O VAL A 42 -10.117 -2.570 -4.500 1.00 90.69 O
327
+ ATOM 326 CG1 VAL A 42 -12.086 -3.320 -7.438 1.00 90.69 C
328
+ ATOM 327 CG2 VAL A 42 -14.047 -4.062 -6.055 1.00 90.69 C
329
+ ATOM 328 N TRP A 43 -9.445 -4.352 -5.793 1.00 92.44 N
330
+ ATOM 329 CA TRP A 43 -8.062 -3.889 -5.836 1.00 92.44 C
331
+ ATOM 330 C TRP A 43 -7.781 -3.133 -7.129 1.00 92.44 C
332
+ ATOM 331 CB TRP A 43 -7.094 -5.070 -5.699 1.00 92.44 C
333
+ ATOM 332 O TRP A 43 -8.172 -3.576 -8.211 1.00 92.44 O
334
+ ATOM 333 CG TRP A 43 -7.000 -5.621 -4.309 1.00 92.44 C
335
+ ATOM 334 CD1 TRP A 43 -7.930 -6.387 -3.662 1.00 92.44 C
336
+ ATOM 335 CD2 TRP A 43 -5.918 -5.441 -3.391 1.00 92.44 C
337
+ ATOM 336 CE2 TRP A 43 -6.258 -6.129 -2.205 1.00 92.44 C
338
+ ATOM 337 CE3 TRP A 43 -4.691 -4.766 -3.457 1.00 92.44 C
339
+ ATOM 338 NE1 TRP A 43 -7.488 -6.699 -2.396 1.00 92.44 N
340
+ ATOM 339 CH2 TRP A 43 -4.219 -5.496 -1.184 1.00 92.44 C
341
+ ATOM 340 CZ2 TRP A 43 -5.414 -6.164 -1.093 1.00 92.44 C
342
+ ATOM 341 CZ3 TRP A 43 -3.854 -4.801 -2.348 1.00 92.44 C
343
+ ATOM 342 N THR A 44 -7.207 -1.966 -6.930 1.00 95.00 N
344
+ ATOM 343 CA THR A 44 -6.770 -1.184 -8.078 1.00 95.00 C
345
+ ATOM 344 C THR A 44 -5.305 -0.784 -7.938 1.00 95.00 C
346
+ ATOM 345 CB THR A 44 -7.633 0.079 -8.258 1.00 95.00 C
347
+ ATOM 346 O THR A 44 -4.879 -0.343 -6.867 1.00 95.00 O
348
+ ATOM 347 CG2 THR A 44 -7.273 0.814 -9.547 1.00 95.00 C
349
+ ATOM 348 OG1 THR A 44 -9.016 -0.296 -8.305 1.00 95.00 O
350
+ ATOM 349 N LEU A 45 -4.598 -1.086 -8.984 1.00 92.81 N
351
+ ATOM 350 CA LEU A 45 -3.189 -0.702 -8.992 1.00 92.81 C
352
+ ATOM 351 C LEU A 45 -2.936 0.408 -10.008 1.00 92.81 C
353
+ ATOM 352 CB LEU A 45 -2.305 -1.912 -9.312 1.00 92.81 C
354
+ ATOM 353 O LEU A 45 -3.303 0.281 -11.180 1.00 92.81 O
355
+ ATOM 354 CG LEU A 45 -0.828 -1.621 -9.578 1.00 92.81 C
356
+ ATOM 355 CD1 LEU A 45 -0.157 -1.088 -8.320 1.00 92.81 C
357
+ ATOM 356 CD2 LEU A 45 -0.117 -2.875 -10.078 1.00 92.81 C
358
+ ATOM 357 N LYS A 46 -2.439 1.466 -9.422 1.00 94.88 N
359
+ ATOM 358 CA LYS A 46 -1.910 2.514 -10.289 1.00 94.88 C
360
+ ATOM 359 C LYS A 46 -0.392 2.412 -10.414 1.00 94.88 C
361
+ ATOM 360 CB LYS A 46 -2.301 3.895 -9.766 1.00 94.88 C
362
+ ATOM 361 O LYS A 46 0.340 2.883 -9.539 1.00 94.88 O
363
+ ATOM 362 CG LYS A 46 -3.779 4.223 -9.922 1.00 94.88 C
364
+ ATOM 363 CD LYS A 46 -4.082 5.652 -9.500 1.00 94.88 C
365
+ ATOM 364 CE LYS A 46 -5.574 5.949 -9.555 1.00 94.88 C
366
+ ATOM 365 NZ LYS A 46 -5.879 7.355 -9.156 1.00 94.88 N
367
+ ATOM 366 N ASP A 47 0.047 1.852 -11.477 1.00 92.00 N
368
+ ATOM 367 CA ASP A 47 1.454 1.506 -11.648 1.00 92.00 C
369
+ ATOM 368 C ASP A 47 2.307 2.758 -11.836 1.00 92.00 C
370
+ ATOM 369 CB ASP A 47 1.632 0.561 -12.836 1.00 92.00 C
371
+ ATOM 370 O ASP A 47 3.477 2.785 -11.445 1.00 92.00 O
372
+ ATOM 371 CG ASP A 47 3.016 -0.064 -12.898 1.00 92.00 C
373
+ ATOM 372 OD1 ASP A 47 3.562 -0.436 -11.836 1.00 92.00 O
374
+ ATOM 373 OD2 ASP A 47 3.562 -0.182 -14.016 1.00 92.00 O
375
+ ATOM 374 N GLU A 48 1.717 3.867 -12.391 1.00 94.25 N
376
+ ATOM 375 CA GLU A 48 2.434 5.113 -12.648 1.00 94.25 C
377
+ ATOM 376 C GLU A 48 2.975 5.711 -11.352 1.00 94.25 C
378
+ ATOM 377 CB GLU A 48 1.524 6.121 -13.352 1.00 94.25 C
379
+ ATOM 378 O GLU A 48 4.098 6.219 -11.320 1.00 94.25 O
380
+ ATOM 379 CG GLU A 48 1.080 5.684 -14.742 1.00 94.25 C
381
+ ATOM 380 CD GLU A 48 0.129 6.668 -15.406 1.00 94.25 C
382
+ ATOM 381 OE1 GLU A 48 -0.190 6.488 -16.609 1.00 94.25 O
383
+ ATOM 382 OE2 GLU A 48 -0.300 7.625 -14.727 1.00 94.25 O
384
+ ATOM 383 N ILE A 49 2.154 5.527 -10.305 1.00 95.88 N
385
+ ATOM 384 CA ILE A 49 2.555 6.117 -9.039 1.00 95.88 C
386
+ ATOM 385 C ILE A 49 2.777 5.020 -8.000 1.00 95.88 C
387
+ ATOM 386 CB ILE A 49 1.503 7.129 -8.523 1.00 95.88 C
388
+ ATOM 387 O ILE A 49 2.945 5.301 -6.812 1.00 95.88 O
389
+ ATOM 388 CG1 ILE A 49 0.133 6.453 -8.398 1.00 95.88 C
390
+ ATOM 389 CG2 ILE A 49 1.429 8.344 -9.453 1.00 95.88 C
391
+ ATOM 390 CD1 ILE A 49 -0.913 7.305 -7.691 1.00 95.88 C
392
+ ATOM 391 N LYS A 50 2.748 3.775 -8.352 1.00 94.31 N
393
+ ATOM 392 CA LYS A 50 3.029 2.594 -7.543 1.00 94.31 C
394
+ ATOM 393 C LYS A 50 2.160 2.568 -6.289 1.00 94.31 C
395
+ ATOM 394 CB LYS A 50 4.508 2.551 -7.156 1.00 94.31 C
396
+ ATOM 395 O LYS A 50 2.662 2.363 -5.184 1.00 94.31 O
397
+ ATOM 396 CG LYS A 50 5.461 2.629 -8.336 1.00 94.31 C
398
+ ATOM 397 CD LYS A 50 5.297 1.433 -9.266 1.00 94.31 C
399
+ ATOM 398 CE LYS A 50 6.316 1.462 -10.398 1.00 94.31 C
400
+ ATOM 399 NZ LYS A 50 6.039 0.403 -11.422 1.00 94.31 N
401
+ ATOM 400 N THR A 51 0.804 2.801 -6.500 1.00 97.50 N
402
+ ATOM 401 CA THR A 51 -0.175 2.891 -5.422 1.00 97.50 C
403
+ ATOM 402 C THR A 51 -1.271 1.844 -5.602 1.00 97.50 C
404
+ ATOM 403 CB THR A 51 -0.807 4.293 -5.355 1.00 97.50 C
405
+ ATOM 404 O THR A 51 -1.865 1.734 -6.676 1.00 97.50 O
406
+ ATOM 405 CG2 THR A 51 -1.839 4.379 -4.234 1.00 97.50 C
407
+ ATOM 406 OG1 THR A 51 0.221 5.262 -5.117 1.00 97.50 O
408
+ ATOM 407 N PHE A 52 -1.423 1.058 -4.496 1.00 96.06 N
409
+ ATOM 408 CA PHE A 52 -2.535 0.119 -4.402 1.00 96.06 C
410
+ ATOM 409 C PHE A 52 -3.686 0.721 -3.605 1.00 96.06 C
411
+ ATOM 410 CB PHE A 52 -2.080 -1.194 -3.758 1.00 96.06 C
412
+ ATOM 411 O PHE A 52 -3.475 1.296 -2.535 1.00 96.06 O
413
+ ATOM 412 CG PHE A 52 -1.155 -2.006 -4.625 1.00 96.06 C
414
+ ATOM 413 CD1 PHE A 52 -1.645 -3.049 -5.402 1.00 96.06 C
415
+ ATOM 414 CD2 PHE A 52 0.205 -1.728 -4.660 1.00 96.06 C
416
+ ATOM 415 CE1 PHE A 52 -0.790 -3.801 -6.203 1.00 96.06 C
417
+ ATOM 416 CE2 PHE A 52 1.064 -2.475 -5.457 1.00 96.06 C
418
+ ATOM 417 CZ PHE A 52 0.565 -3.512 -6.230 1.00 96.06 C
419
+ ATOM 418 N THR A 53 -4.914 0.608 -4.246 1.00 96.25 N
420
+ ATOM 419 CA THR A 53 -6.113 1.067 -3.555 1.00 96.25 C
421
+ ATOM 420 C THR A 53 -7.105 -0.078 -3.373 1.00 96.25 C
422
+ ATOM 421 CB THR A 53 -6.789 2.221 -4.316 1.00 96.25 C
423
+ ATOM 422 O THR A 53 -7.406 -0.803 -4.324 1.00 96.25 O
424
+ ATOM 423 CG2 THR A 53 -8.000 2.746 -3.555 1.00 96.25 C
425
+ ATOM 424 OG1 THR A 53 -5.852 3.287 -4.492 1.00 96.25 O
426
+ ATOM 425 N VAL A 54 -7.438 -0.190 -2.158 1.00 94.44 N
427
+ ATOM 426 CA VAL A 54 -8.453 -1.183 -1.833 1.00 94.44 C
428
+ ATOM 427 C VAL A 54 -9.688 -0.489 -1.255 1.00 94.44 C
429
+ ATOM 428 CB VAL A 54 -7.922 -2.238 -0.838 1.00 94.44 C
430
+ ATOM 429 O VAL A 54 -9.578 0.285 -0.300 1.00 94.44 O
431
+ ATOM 430 CG1 VAL A 54 -8.969 -3.322 -0.588 1.00 94.44 C
432
+ ATOM 431 CG2 VAL A 54 -6.625 -2.854 -1.359 1.00 94.44 C
433
+ ATOM 432 N THR A 55 -10.812 -0.799 -1.929 1.00 92.94 N
434
+ ATOM 433 CA THR A 55 -12.070 -0.254 -1.443 1.00 92.94 C
435
+ ATOM 434 C THR A 55 -12.984 -1.367 -0.929 1.00 92.94 C
436
+ ATOM 435 CB THR A 55 -12.797 0.537 -2.547 1.00 92.94 C
437
+ ATOM 436 O THR A 55 -13.242 -2.338 -1.641 1.00 92.94 O
438
+ ATOM 437 CG2 THR A 55 -14.070 1.189 -2.008 1.00 92.94 C
439
+ ATOM 438 OG1 THR A 55 -11.930 1.557 -3.049 1.00 92.94 O
440
+ ATOM 439 N GLU A 56 -13.211 -1.314 0.340 1.00 89.06 N
441
+ ATOM 440 CA GLU A 56 -14.219 -2.229 0.871 1.00 89.06 C
442
+ ATOM 441 C GLU A 56 -15.609 -1.882 0.345 1.00 89.06 C
443
+ ATOM 442 CB GLU A 56 -14.211 -2.205 2.402 1.00 89.06 C
444
+ ATOM 443 O GLU A 56 -15.906 -0.714 0.088 1.00 89.06 O
445
+ ATOM 444 CG GLU A 56 -15.055 -3.303 3.037 1.00 89.06 C
446
+ ATOM 445 CD GLU A 56 -15.000 -3.293 4.555 1.00 89.06 C
447
+ ATOM 446 OE1 GLU A 56 -15.445 -4.281 5.184 1.00 89.06 O
448
+ ATOM 447 OE2 GLU A 56 -14.523 -2.287 5.125 1.00 89.06 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_004_alphafold2_ptm_model_5_seed_001_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_004_alphafold2_ptm_model_5_seed_001.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 93.15642857142858,
6
+ "mean_plddt_core": 90.64272727272727,
7
+ "mean_plddt_switch_3A": 93.36850000000001,
8
+ "mean_plddt_switch_2A": 93.4104761904762,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.032401882934728,
12
+ "rmsd_switch_3A": 8.322809720649392,
13
+ "rmsd_switch_2A": 8.545618044277424,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.3936,
18
+ "tmalign_tm2": 0.3936,
19
+ "tmalign_aligned_len": 36,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7718875735426083,
25
+ "rmsd_switch_3A": 1.4225559216494956,
26
+ "rmsd_switch_2A": 1.4857201415496926,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.74536,
31
+ "tmalign_tm2": 0.74536,
32
+ "tmalign_aligned_len": 56,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_005_alphafold2_ptm_model_2_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 13.250 3.562 -9.086 1.00 85.12 N
3
+ ATOM 2 CA THR A 1 11.922 4.148 -9.234 1.00 85.12 C
4
+ ATOM 3 C THR A 1 11.391 4.633 -7.895 1.00 85.12 C
5
+ ATOM 4 CB THR A 1 10.938 3.137 -9.852 1.00 85.12 C
6
+ ATOM 5 O THR A 1 11.508 3.939 -6.883 1.00 85.12 O
7
+ ATOM 6 CG2 THR A 1 9.586 3.789 -10.133 1.00 85.12 C
8
+ ATOM 7 OG1 THR A 1 11.477 2.635 -11.078 1.00 85.12 O
9
+ ATOM 8 N THR A 2 11.117 5.867 -7.957 1.00 89.94 N
10
+ ATOM 9 CA THR A 2 10.656 6.465 -6.707 1.00 89.94 C
11
+ ATOM 10 C THR A 2 9.133 6.414 -6.609 1.00 89.94 C
12
+ ATOM 11 CB THR A 2 11.133 7.926 -6.578 1.00 89.94 C
13
+ ATOM 12 O THR A 2 8.438 6.852 -7.527 1.00 89.94 O
14
+ ATOM 13 CG2 THR A 2 10.727 8.516 -5.234 1.00 89.94 C
15
+ ATOM 14 OG1 THR A 2 12.562 7.969 -6.699 1.00 89.94 O
16
+ ATOM 15 N TYR A 3 8.719 5.648 -5.527 1.00 93.25 N
17
+ ATOM 16 CA TYR A 3 7.281 5.574 -5.293 1.00 93.25 C
18
+ ATOM 17 C TYR A 3 6.867 6.461 -4.125 1.00 93.25 C
19
+ ATOM 18 CB TYR A 3 6.852 4.125 -5.027 1.00 93.25 C
20
+ ATOM 19 O TYR A 3 7.641 6.652 -3.182 1.00 93.25 O
21
+ ATOM 20 CG TYR A 3 6.910 3.242 -6.250 1.00 93.25 C
22
+ ATOM 21 CD1 TYR A 3 5.781 3.045 -7.043 1.00 93.25 C
23
+ ATOM 22 CD2 TYR A 3 8.086 2.602 -6.613 1.00 93.25 C
24
+ ATOM 23 CE1 TYR A 3 5.828 2.229 -8.164 1.00 93.25 C
25
+ ATOM 24 CE2 TYR A 3 8.148 1.784 -7.734 1.00 93.25 C
26
+ ATOM 25 OH TYR A 3 7.062 0.796 -9.617 1.00 93.25 O
27
+ ATOM 26 CZ TYR A 3 7.012 1.604 -8.508 1.00 93.25 C
28
+ ATOM 27 N LYS A 4 5.668 6.988 -4.293 1.00 93.88 N
29
+ ATOM 28 CA LYS A 4 5.133 7.883 -3.271 1.00 93.88 C
30
+ ATOM 29 C LYS A 4 3.828 7.344 -2.695 1.00 93.88 C
31
+ ATOM 30 CB LYS A 4 4.914 9.281 -3.846 1.00 93.88 C
32
+ ATOM 31 O LYS A 4 2.992 6.812 -3.430 1.00 93.88 O
33
+ ATOM 32 CG LYS A 4 4.461 10.312 -2.816 1.00 93.88 C
34
+ ATOM 33 CD LYS A 4 4.293 11.688 -3.441 1.00 93.88 C
35
+ ATOM 34 CE LYS A 4 3.809 12.711 -2.420 1.00 93.88 C
36
+ ATOM 35 NZ LYS A 4 3.668 14.070 -3.020 1.00 93.88 N
37
+ ATOM 36 N LEU A 5 3.732 7.449 -1.361 1.00 92.94 N
38
+ ATOM 37 CA LEU A 5 2.500 7.082 -0.671 1.00 92.94 C
39
+ ATOM 38 C LEU A 5 1.855 8.305 -0.023 1.00 92.94 C
40
+ ATOM 39 CB LEU A 5 2.777 6.016 0.389 1.00 92.94 C
41
+ ATOM 40 O LEU A 5 2.496 9.008 0.764 1.00 92.94 O
42
+ ATOM 41 CG LEU A 5 1.593 5.602 1.265 1.00 92.94 C
43
+ ATOM 42 CD1 LEU A 5 0.543 4.875 0.429 1.00 92.94 C
44
+ ATOM 43 CD2 LEU A 5 2.061 4.727 2.422 1.00 92.94 C
45
+ ATOM 44 N ILE A 6 0.602 8.438 -0.442 1.00 91.88 N
46
+ ATOM 45 CA ILE A 6 -0.189 9.508 0.156 1.00 91.88 C
47
+ ATOM 46 C ILE A 6 -1.316 8.906 0.995 1.00 91.88 C
48
+ ATOM 47 CB ILE A 6 -0.767 10.453 -0.922 1.00 91.88 C
49
+ ATOM 48 O ILE A 6 -2.156 8.164 0.479 1.00 91.88 O
50
+ ATOM 49 CG1 ILE A 6 0.361 11.031 -1.783 1.00 91.88 C
51
+ ATOM 50 CG2 ILE A 6 -1.592 11.570 -0.275 1.00 91.88 C
52
+ ATOM 51 CD1 ILE A 6 -0.112 12.023 -2.836 1.00 91.88 C
53
+ ATOM 52 N LEU A 7 -1.256 9.336 2.293 1.00 91.69 N
54
+ ATOM 53 CA LEU A 7 -2.314 8.867 3.184 1.00 91.69 C
55
+ ATOM 54 C LEU A 7 -3.289 9.992 3.506 1.00 91.69 C
56
+ ATOM 55 CB LEU A 7 -1.719 8.305 4.477 1.00 91.69 C
57
+ ATOM 56 O LEU A 7 -2.906 10.992 4.117 1.00 91.69 O
58
+ ATOM 57 CG LEU A 7 -0.764 7.117 4.324 1.00 91.69 C
59
+ ATOM 58 CD1 LEU A 7 0.066 6.938 5.590 1.00 91.69 C
60
+ ATOM 59 CD2 LEU A 7 -1.540 5.844 4.004 1.00 91.69 C
61
+ ATOM 60 N ASN A 8 -4.520 9.828 2.975 1.00 89.62 N
62
+ ATOM 61 CA ASN A 8 -5.562 10.805 3.275 1.00 89.62 C
63
+ ATOM 62 C ASN A 8 -6.457 10.336 4.418 1.00 89.62 C
64
+ ATOM 63 CB ASN A 8 -6.398 11.102 2.027 1.00 89.62 C
65
+ ATOM 64 O ASN A 8 -7.430 9.609 4.191 1.00 89.62 O
66
+ ATOM 65 CG ASN A 8 -5.664 11.953 1.017 1.00 89.62 C
67
+ ATOM 66 ND2 ASN A 8 -5.844 11.648 -0.263 1.00 89.62 N
68
+ ATOM 67 OD1 ASN A 8 -4.934 12.883 1.383 1.00 89.62 O
69
+ ATOM 68 N LEU A 9 -5.996 10.609 5.570 1.00 85.00 N
70
+ ATOM 69 CA LEU A 9 -6.738 10.211 6.762 1.00 85.00 C
71
+ ATOM 70 C LEU A 9 -7.727 11.297 7.176 1.00 85.00 C
72
+ ATOM 71 CB LEU A 9 -5.781 9.906 7.914 1.00 85.00 C
73
+ ATOM 72 O LEU A 9 -7.586 12.453 6.773 1.00 85.00 O
74
+ ATOM 73 CG LEU A 9 -4.645 8.930 7.613 1.00 85.00 C
75
+ ATOM 74 CD1 LEU A 9 -3.688 8.844 8.797 1.00 85.00 C
76
+ ATOM 75 CD2 LEU A 9 -5.199 7.551 7.273 1.00 85.00 C
77
+ ATOM 76 N LYS A 10 -8.898 10.914 7.719 1.00 82.81 N
78
+ ATOM 77 CA LYS A 10 -9.945 11.844 8.141 1.00 82.81 C
79
+ ATOM 78 C LYS A 10 -9.383 12.930 9.055 1.00 82.81 C
80
+ ATOM 79 CB LYS A 10 -11.070 11.086 8.867 1.00 82.81 C
81
+ ATOM 80 O LYS A 10 -9.742 14.102 8.930 1.00 82.81 O
82
+ ATOM 81 CG LYS A 10 -12.078 10.438 7.930 1.00 82.81 C
83
+ ATOM 82 CD LYS A 10 -13.227 9.797 8.703 1.00 82.81 C
84
+ ATOM 83 CE LYS A 10 -14.180 9.055 7.773 1.00 82.81 C
85
+ ATOM 84 NZ LYS A 10 -15.367 8.531 8.508 1.00 82.81 N
86
+ ATOM 85 N GLN A 11 -8.375 12.586 9.766 1.00 83.00 N
87
+ ATOM 86 CA GLN A 11 -7.902 13.508 10.789 1.00 83.00 C
88
+ ATOM 87 C GLN A 11 -6.527 14.070 10.438 1.00 83.00 C
89
+ ATOM 88 CB GLN A 11 -7.844 12.812 12.156 1.00 83.00 C
90
+ ATOM 89 O GLN A 11 -6.102 15.086 11.000 1.00 83.00 O
91
+ ATOM 90 CG GLN A 11 -9.203 12.375 12.680 1.00 83.00 C
92
+ ATOM 91 CD GLN A 11 -9.141 11.820 14.086 1.00 83.00 C
93
+ ATOM 92 NE2 GLN A 11 -10.188 11.109 14.492 1.00 83.00 N
94
+ ATOM 93 OE1 GLN A 11 -8.164 12.031 14.805 1.00 83.00 O
95
+ ATOM 94 N ALA A 12 -5.902 13.438 9.219 1.00 81.19 N
96
+ ATOM 95 CA ALA A 12 -4.570 13.906 8.844 1.00 81.19 C
97
+ ATOM 96 C ALA A 12 -4.180 13.406 7.457 1.00 81.19 C
98
+ ATOM 97 CB ALA A 12 -3.537 13.469 9.875 1.00 81.19 C
99
+ ATOM 98 O ALA A 12 -4.805 12.484 6.926 1.00 81.19 O
100
+ ATOM 99 N LYS A 13 -3.295 14.281 6.836 1.00 84.81 N
101
+ ATOM 100 CA LYS A 13 -2.680 13.883 5.578 1.00 84.81 C
102
+ ATOM 101 C LYS A 13 -1.192 13.594 5.758 1.00 84.81 C
103
+ ATOM 102 CB LYS A 13 -2.881 14.961 4.512 1.00 84.81 C
104
+ ATOM 103 O LYS A 13 -0.456 14.422 6.293 1.00 84.81 O
105
+ ATOM 104 CG LYS A 13 -4.312 15.078 4.016 1.00 84.81 C
106
+ ATOM 105 CD LYS A 13 -4.426 16.078 2.869 1.00 84.81 C
107
+ ATOM 106 CE LYS A 13 -5.867 16.250 2.410 1.00 84.81 C
108
+ ATOM 107 NZ LYS A 13 -5.980 17.203 1.276 1.00 84.81 N
109
+ ATOM 108 N GLU A 14 -0.842 12.359 5.418 1.00 86.50 N
110
+ ATOM 109 CA GLU A 14 0.557 11.953 5.520 1.00 86.50 C
111
+ ATOM 110 C GLU A 14 1.086 11.453 4.176 1.00 86.50 C
112
+ ATOM 111 CB GLU A 14 0.727 10.867 6.586 1.00 86.50 C
113
+ ATOM 112 O GLU A 14 0.340 10.867 3.389 1.00 86.50 O
114
+ ATOM 113 CG GLU A 14 0.525 11.359 8.008 1.00 86.50 C
115
+ ATOM 114 CD GLU A 14 1.110 10.430 9.062 1.00 86.50 C
116
+ ATOM 115 OE1 GLU A 14 0.470 10.227 10.117 1.00 86.50 O
117
+ ATOM 116 OE2 GLU A 14 2.219 9.898 8.820 1.00 86.50 O
118
+ ATOM 117 N GLU A 15 2.395 11.812 4.098 1.00 89.12 N
119
+ ATOM 118 CA GLU A 15 3.023 11.383 2.852 1.00 89.12 C
120
+ ATOM 119 C GLU A 15 4.344 10.664 3.121 1.00 89.12 C
121
+ ATOM 120 CB GLU A 15 3.260 12.578 1.926 1.00 89.12 C
122
+ ATOM 121 O GLU A 15 5.062 11.000 4.059 1.00 89.12 O
123
+ ATOM 122 CG GLU A 15 2.000 13.375 1.622 1.00 89.12 C
124
+ ATOM 123 CD GLU A 15 2.279 14.688 0.902 1.00 89.12 C
125
+ ATOM 124 OE1 GLU A 15 2.408 14.680 -0.343 1.00 89.12 O
126
+ ATOM 125 OE2 GLU A 15 2.371 15.727 1.590 1.00 89.12 O
127
+ ATOM 126 N ALA A 16 4.492 9.547 2.320 1.00 86.12 N
128
+ ATOM 127 CA ALA A 16 5.734 8.789 2.406 1.00 86.12 C
129
+ ATOM 128 C ALA A 16 6.340 8.562 1.023 1.00 86.12 C
130
+ ATOM 129 CB ALA A 16 5.496 7.449 3.102 1.00 86.12 C
131
+ ATOM 130 O ALA A 16 5.625 8.250 0.069 1.00 86.12 O
132
+ ATOM 131 N ILE A 17 7.781 8.898 0.970 1.00 88.88 N
133
+ ATOM 132 CA ILE A 17 8.453 8.688 -0.306 1.00 88.88 C
134
+ ATOM 133 C ILE A 17 9.609 7.703 -0.125 1.00 88.88 C
135
+ ATOM 134 CB ILE A 17 8.977 10.023 -0.894 1.00 88.88 C
136
+ ATOM 135 O ILE A 17 10.398 7.828 0.812 1.00 88.88 O
137
+ ATOM 136 CG1 ILE A 17 7.832 11.031 -1.021 1.00 88.88 C
138
+ ATOM 137 CG2 ILE A 17 9.656 9.781 -2.248 1.00 88.88 C
139
+ ATOM 138 CD1 ILE A 17 8.297 12.469 -1.245 1.00 88.88 C
140
+ ATOM 139 N LYS A 18 9.602 6.723 -0.996 1.00 90.06 N
141
+ ATOM 140 CA LYS A 18 10.680 5.742 -0.896 1.00 90.06 C
142
+ ATOM 141 C LYS A 18 11.070 5.211 -2.271 1.00 90.06 C
143
+ ATOM 142 CB LYS A 18 10.266 4.582 0.015 1.00 90.06 C
144
+ ATOM 143 O LYS A 18 10.211 5.035 -3.143 1.00 90.06 O
145
+ ATOM 144 CG LYS A 18 11.398 3.619 0.339 1.00 90.06 C
146
+ ATOM 145 CD LYS A 18 12.336 4.188 1.402 1.00 90.06 C
147
+ ATOM 146 CE LYS A 18 13.344 3.150 1.869 1.00 90.06 C
148
+ ATOM 147 NZ LYS A 18 14.305 3.721 2.863 1.00 90.06 N
149
+ ATOM 148 N GLU A 19 12.406 4.941 -2.377 1.00 90.56 N
150
+ ATOM 149 CA GLU A 19 12.898 4.332 -3.609 1.00 90.56 C
151
+ ATOM 150 C GLU A 19 12.703 2.818 -3.594 1.00 90.56 C
152
+ ATOM 151 CB GLU A 19 14.375 4.672 -3.826 1.00 90.56 C
153
+ ATOM 152 O GLU A 19 13.203 2.133 -2.701 1.00 90.56 O
154
+ ATOM 153 CG GLU A 19 14.609 6.098 -4.301 1.00 90.56 C
155
+ ATOM 154 CD GLU A 19 16.078 6.402 -4.570 1.00 90.56 C
156
+ ATOM 155 OE1 GLU A 19 16.547 6.176 -5.707 1.00 90.56 O
157
+ ATOM 156 OE2 GLU A 19 16.766 6.875 -3.633 1.00 90.56 O
158
+ ATOM 157 N LEU A 20 11.930 2.381 -4.590 1.00 89.44 N
159
+ ATOM 158 CA LEU A 20 11.633 0.955 -4.660 1.00 89.44 C
160
+ ATOM 159 C LEU A 20 11.891 0.415 -6.062 1.00 89.44 C
161
+ ATOM 160 CB LEU A 20 10.180 0.686 -4.254 1.00 89.44 C
162
+ ATOM 161 O LEU A 20 11.938 1.181 -7.027 1.00 89.44 O
163
+ ATOM 162 CG LEU A 20 9.805 1.032 -2.814 1.00 89.44 C
164
+ ATOM 163 CD1 LEU A 20 8.289 1.139 -2.674 1.00 89.44 C
165
+ ATOM 164 CD2 LEU A 20 10.359 -0.008 -1.850 1.00 89.44 C
166
+ ATOM 165 N VAL A 21 12.016 -0.903 -6.055 1.00 86.62 N
167
+ ATOM 166 CA VAL A 21 12.500 -1.584 -7.250 1.00 86.62 C
168
+ ATOM 167 C VAL A 21 11.352 -1.801 -8.227 1.00 86.62 C
169
+ ATOM 168 CB VAL A 21 13.164 -2.936 -6.902 1.00 86.62 C
170
+ ATOM 169 O VAL A 21 11.547 -1.792 -9.445 1.00 86.62 O
171
+ ATOM 170 CG1 VAL A 21 14.453 -2.717 -6.105 1.00 86.62 C
172
+ ATOM 171 CG2 VAL A 21 12.195 -3.820 -6.125 1.00 86.62 C
173
+ ATOM 172 N ASP A 22 10.055 -1.888 -7.684 1.00 91.06 N
174
+ ATOM 173 CA ASP A 22 8.867 -2.072 -8.516 1.00 91.06 C
175
+ ATOM 174 C ASP A 22 7.594 -1.771 -7.727 1.00 91.06 C
176
+ ATOM 175 CB ASP A 22 8.820 -3.496 -9.070 1.00 91.06 C
177
+ ATOM 176 O ASP A 22 7.637 -1.629 -6.500 1.00 91.06 O
178
+ ATOM 177 CG ASP A 22 8.688 -4.551 -7.984 1.00 91.06 C
179
+ ATOM 178 OD1 ASP A 22 9.727 -5.059 -7.504 1.00 91.06 O
180
+ ATOM 179 OD2 ASP A 22 7.543 -4.883 -7.613 1.00 91.06 O
181
+ ATOM 180 N ALA A 23 6.438 -1.709 -8.492 1.00 87.62 N
182
+ ATOM 181 CA ALA A 23 5.145 -1.369 -7.906 1.00 87.62 C
183
+ ATOM 182 C ALA A 23 4.711 -2.420 -6.887 1.00 87.62 C
184
+ ATOM 183 CB ALA A 23 4.086 -1.222 -8.992 1.00 87.62 C
185
+ ATOM 184 O ALA A 23 4.109 -2.090 -5.863 1.00 87.62 O
186
+ ATOM 185 N GLY A 24 5.023 -3.660 -7.191 1.00 90.00 N
187
+ ATOM 186 CA GLY A 24 4.680 -4.734 -6.273 1.00 90.00 C
188
+ ATOM 187 C GLY A 24 5.344 -4.598 -4.914 1.00 90.00 C
189
+ ATOM 188 O GLY A 24 4.695 -4.770 -3.881 1.00 90.00 O
190
+ ATOM 189 N THR A 25 6.645 -4.254 -4.926 1.00 92.19 N
191
+ ATOM 190 CA THR A 25 7.398 -4.031 -3.699 1.00 92.19 C
192
+ ATOM 191 C THR A 25 6.930 -2.762 -2.998 1.00 92.19 C
193
+ ATOM 192 CB THR A 25 8.914 -3.936 -3.982 1.00 92.19 C
194
+ ATOM 193 O THR A 25 6.867 -2.713 -1.767 1.00 92.19 O
195
+ ATOM 194 CG2 THR A 25 9.711 -3.865 -2.686 1.00 92.19 C
196
+ ATOM 195 OG1 THR A 25 9.328 -5.090 -4.727 1.00 92.19 O
197
+ ATOM 196 N ALA A 26 6.578 -1.808 -3.807 1.00 91.50 N
198
+ ATOM 197 CA ALA A 26 6.082 -0.536 -3.283 1.00 91.50 C
199
+ ATOM 198 C ALA A 26 4.758 -0.721 -2.553 1.00 91.50 C
200
+ ATOM 199 CB ALA A 26 5.926 0.479 -4.414 1.00 91.50 C
201
+ ATOM 200 O ALA A 26 4.570 -0.204 -1.448 1.00 91.50 O
202
+ ATOM 201 N GLU A 27 3.879 -1.438 -3.129 1.00 89.50 N
203
+ ATOM 202 CA GLU A 27 2.570 -1.676 -2.525 1.00 89.50 C
204
+ ATOM 203 C GLU A 27 2.703 -2.402 -1.189 1.00 89.50 C
205
+ ATOM 204 CB GLU A 27 1.678 -2.480 -3.473 1.00 89.50 C
206
+ ATOM 205 O GLU A 27 2.068 -2.021 -0.203 1.00 89.50 O
207
+ ATOM 206 CG GLU A 27 0.247 -2.645 -2.980 1.00 89.50 C
208
+ ATOM 207 CD GLU A 27 -0.651 -3.365 -3.973 1.00 89.50 C
209
+ ATOM 208 OE1 GLU A 27 -0.693 -4.617 -3.955 1.00 89.50 O
210
+ ATOM 209 OE2 GLU A 27 -1.316 -2.674 -4.777 1.00 89.50 O
211
+ ATOM 210 N LYS A 28 3.518 -3.434 -1.065 1.00 92.12 N
212
+ ATOM 211 CA LYS A 28 3.715 -4.188 0.170 1.00 92.12 C
213
+ ATOM 212 C LYS A 28 4.297 -3.301 1.267 1.00 92.12 C
214
+ ATOM 213 CB LYS A 28 4.629 -5.391 -0.075 1.00 92.12 C
215
+ ATOM 214 O LYS A 28 3.869 -3.367 2.420 1.00 92.12 O
216
+ ATOM 215 CG LYS A 28 3.979 -6.512 -0.870 1.00 92.12 C
217
+ ATOM 216 CD LYS A 28 4.914 -7.703 -1.025 1.00 92.12 C
218
+ ATOM 217 CE LYS A 28 4.273 -8.812 -1.847 1.00 92.12 C
219
+ ATOM 218 NZ LYS A 28 5.195 -9.977 -2.016 1.00 92.12 N
220
+ ATOM 219 N TYR A 29 5.309 -2.559 0.853 1.00 91.81 N
221
+ ATOM 220 CA TYR A 29 5.949 -1.647 1.793 1.00 91.81 C
222
+ ATOM 221 C TYR A 29 4.961 -0.600 2.297 1.00 91.81 C
223
+ ATOM 222 CB TYR A 29 7.152 -0.959 1.140 1.00 91.81 C
224
+ ATOM 223 O TYR A 29 4.855 -0.370 3.504 1.00 91.81 O
225
+ ATOM 224 CG TYR A 29 7.969 -0.127 2.098 1.00 91.81 C
226
+ ATOM 225 CD1 TYR A 29 7.742 1.241 2.230 1.00 91.81 C
227
+ ATOM 226 CD2 TYR A 29 8.969 -0.706 2.871 1.00 91.81 C
228
+ ATOM 227 CE1 TYR A 29 8.492 2.014 3.111 1.00 91.81 C
229
+ ATOM 228 CE2 TYR A 29 9.727 0.057 3.754 1.00 91.81 C
230
+ ATOM 229 OH TYR A 29 10.227 2.172 4.738 1.00 91.81 O
231
+ ATOM 230 CZ TYR A 29 9.484 1.413 3.867 1.00 91.81 C
232
+ ATOM 231 N PHE A 30 4.250 0.032 1.359 1.00 90.94 N
233
+ ATOM 232 CA PHE A 30 3.326 1.105 1.711 1.00 90.94 C
234
+ ATOM 233 C PHE A 30 2.143 0.564 2.502 1.00 90.94 C
235
+ ATOM 234 CB PHE A 30 2.832 1.825 0.452 1.00 90.94 C
236
+ ATOM 235 O PHE A 30 1.621 1.241 3.391 1.00 90.94 O
237
+ ATOM 236 CG PHE A 30 3.896 2.629 -0.246 1.00 90.94 C
238
+ ATOM 237 CD1 PHE A 30 4.844 3.334 0.484 1.00 90.94 C
239
+ ATOM 238 CD2 PHE A 30 3.949 2.678 -1.633 1.00 90.94 C
240
+ ATOM 239 CE1 PHE A 30 5.832 4.078 -0.159 1.00 90.94 C
241
+ ATOM 240 CE2 PHE A 30 4.930 3.418 -2.283 1.00 90.94 C
242
+ ATOM 241 CZ PHE A 30 5.871 4.117 -1.544 1.00 90.94 C
243
+ ATOM 242 N LYS A 31 1.711 -0.577 2.311 1.00 89.81 N
244
+ ATOM 243 CA LYS A 31 0.652 -1.220 3.084 1.00 89.81 C
245
+ ATOM 244 C LYS A 31 1.089 -1.451 4.527 1.00 89.81 C
246
+ ATOM 245 CB LYS A 31 0.247 -2.547 2.439 1.00 89.81 C
247
+ ATOM 246 O LYS A 31 0.280 -1.341 5.449 1.00 89.81 O
248
+ ATOM 247 CG LYS A 31 -0.761 -2.404 1.309 1.00 89.81 C
249
+ ATOM 248 CD LYS A 31 -1.233 -3.762 0.807 1.00 89.81 C
250
+ ATOM 249 CE LYS A 31 -2.271 -3.621 -0.299 1.00 89.81 C
251
+ ATOM 250 NZ LYS A 31 -2.748 -4.949 -0.785 1.00 89.81 N
252
+ ATOM 251 N LEU A 32 2.381 -1.802 4.695 1.00 91.25 N
253
+ ATOM 252 CA LEU A 32 2.922 -1.954 6.043 1.00 91.25 C
254
+ ATOM 253 C LEU A 32 2.850 -0.639 6.809 1.00 91.25 C
255
+ ATOM 254 CB LEU A 32 4.371 -2.445 5.984 1.00 91.25 C
256
+ ATOM 255 O LEU A 32 2.484 -0.622 7.988 1.00 91.25 O
257
+ ATOM 256 CG LEU A 32 4.578 -3.900 5.562 1.00 91.25 C
258
+ ATOM 257 CD1 LEU A 32 6.059 -4.180 5.328 1.00 91.25 C
259
+ ATOM 258 CD2 LEU A 32 4.008 -4.848 6.609 1.00 91.25 C
260
+ ATOM 259 N ILE A 33 3.186 0.360 6.105 1.00 88.50 N
261
+ ATOM 260 CA ILE A 33 3.156 1.695 6.691 1.00 88.50 C
262
+ ATOM 261 C ILE A 33 1.719 2.078 7.035 1.00 88.50 C
263
+ ATOM 262 CB ILE A 33 3.779 2.744 5.742 1.00 88.50 C
264
+ ATOM 263 O ILE A 33 1.445 2.580 8.125 1.00 88.50 O
265
+ ATOM 264 CG1 ILE A 33 5.250 2.410 5.473 1.00 88.50 C
266
+ ATOM 265 CG2 ILE A 33 3.633 4.152 6.324 1.00 88.50 C
267
+ ATOM 266 CD1 ILE A 33 5.953 3.410 4.562 1.00 88.50 C
268
+ ATOM 267 N ALA A 34 0.819 1.880 6.047 1.00 87.25 N
269
+ ATOM 268 CA ALA A 34 -0.592 2.199 6.246 1.00 87.25 C
270
+ ATOM 269 C ALA A 34 -1.186 1.378 7.387 1.00 87.25 C
271
+ ATOM 270 CB ALA A 34 -1.378 1.963 4.961 1.00 87.25 C
272
+ ATOM 271 O ALA A 34 -1.927 1.905 8.219 1.00 87.25 O
273
+ ATOM 272 N ASN A 35 -0.872 0.063 7.449 1.00 87.38 N
274
+ ATOM 273 CA ASN A 35 -1.346 -0.813 8.516 1.00 87.38 C
275
+ ATOM 274 C ASN A 35 -0.788 -0.397 9.875 1.00 87.38 C
276
+ ATOM 275 CB ASN A 35 -0.982 -2.270 8.219 1.00 87.38 C
277
+ ATOM 276 O ASN A 35 -1.480 -0.489 10.891 1.00 87.38 O
278
+ ATOM 277 CG ASN A 35 -1.898 -2.900 7.188 1.00 87.38 C
279
+ ATOM 278 ND2 ASN A 35 -1.392 -3.900 6.477 1.00 87.38 N
280
+ ATOM 279 OD1 ASN A 35 -3.053 -2.490 7.031 1.00 87.38 O
281
+ ATOM 280 N ALA A 36 0.483 -0.071 9.930 1.00 87.69 N
282
+ ATOM 281 CA ALA A 36 1.118 0.404 11.156 1.00 87.69 C
283
+ ATOM 282 C ALA A 36 0.385 1.618 11.719 1.00 87.69 C
284
+ ATOM 283 CB ALA A 36 2.584 0.745 10.898 1.00 87.69 C
285
+ ATOM 284 O ALA A 36 0.330 1.808 12.938 1.00 87.69 O
286
+ ATOM 285 N LYS A 37 -0.279 2.223 10.852 1.00 83.75 N
287
+ ATOM 286 CA LYS A 37 -0.953 3.453 11.250 1.00 83.75 C
288
+ ATOM 287 C LYS A 37 -2.455 3.232 11.406 1.00 83.75 C
289
+ ATOM 288 CB LYS A 37 -0.689 4.566 10.242 1.00 83.75 C
290
+ ATOM 289 O LYS A 37 -3.209 4.188 11.617 1.00 83.75 O
291
+ ATOM 290 CG LYS A 37 0.765 5.008 10.164 1.00 83.75 C
292
+ ATOM 291 CD LYS A 37 0.923 6.281 9.344 1.00 83.75 C
293
+ ATOM 292 CE LYS A 37 2.385 6.699 9.234 1.00 83.75 C
294
+ ATOM 293 NZ LYS A 37 2.840 7.445 10.445 1.00 83.75 N
295
+ ATOM 294 N THR A 38 -2.834 1.927 11.320 1.00 83.62 N
296
+ ATOM 295 CA THR A 38 -4.223 1.509 11.461 1.00 83.62 C
297
+ ATOM 296 C THR A 38 -5.102 2.178 10.406 1.00 83.62 C
298
+ ATOM 297 CB THR A 38 -4.762 1.839 12.867 1.00 83.62 C
299
+ ATOM 298 O THR A 38 -6.250 2.527 10.680 1.00 83.62 O
300
+ ATOM 299 CG2 THR A 38 -4.672 0.627 13.789 1.00 83.62 C
301
+ ATOM 300 OG1 THR A 38 -3.996 2.910 13.430 1.00 83.62 O
302
+ ATOM 301 N VAL A 39 -4.441 2.559 9.305 1.00 81.50 N
303
+ ATOM 302 CA VAL A 39 -5.156 3.182 8.195 1.00 81.50 C
304
+ ATOM 303 C VAL A 39 -5.770 2.104 7.309 1.00 81.50 C
305
+ ATOM 304 CB VAL A 39 -4.230 4.094 7.367 1.00 81.50 C
306
+ ATOM 305 O VAL A 39 -5.066 1.213 6.828 1.00 81.50 O
307
+ ATOM 306 CG1 VAL A 39 -4.980 4.684 6.176 1.00 81.50 C
308
+ ATOM 307 CG2 VAL A 39 -3.652 5.207 8.242 1.00 81.50 C
309
+ ATOM 308 N GLU A 40 -7.105 1.883 7.398 1.00 79.19 N
310
+ ATOM 309 CA GLU A 40 -7.816 0.994 6.484 1.00 79.19 C
311
+ ATOM 310 C GLU A 40 -8.617 1.785 5.453 1.00 79.19 C
312
+ ATOM 311 CB GLU A 40 -8.742 0.055 7.258 1.00 79.19 C
313
+ ATOM 312 O GLU A 40 -9.547 2.506 5.801 1.00 79.19 O
314
+ ATOM 313 CG GLU A 40 -8.023 -1.096 7.945 1.00 79.19 C
315
+ ATOM 314 CD GLU A 40 -8.961 -2.055 8.656 1.00 79.19 C
316
+ ATOM 315 OE1 GLU A 40 -9.367 -3.070 8.055 1.00 79.19 O
317
+ ATOM 316 OE2 GLU A 40 -9.297 -1.786 9.836 1.00 79.19 O
318
+ ATOM 317 N GLY A 41 -8.055 1.991 4.281 1.00 83.44 N
319
+ ATOM 318 CA GLY A 41 -8.672 2.824 3.264 1.00 83.44 C
320
+ ATOM 319 C GLY A 41 -8.555 2.242 1.867 1.00 83.44 C
321
+ ATOM 320 O GLY A 41 -8.258 1.058 1.705 1.00 83.44 O
322
+ ATOM 321 N VAL A 42 -9.188 2.873 0.958 1.00 88.19 N
323
+ ATOM 322 CA VAL A 42 -9.148 2.498 -0.452 1.00 88.19 C
324
+ ATOM 323 C VAL A 42 -7.805 2.904 -1.059 1.00 88.19 C
325
+ ATOM 324 CB VAL A 42 -10.305 3.146 -1.243 1.00 88.19 C
326
+ ATOM 325 O VAL A 42 -7.363 4.047 -0.899 1.00 88.19 O
327
+ ATOM 326 CG1 VAL A 42 -10.234 2.754 -2.719 1.00 88.19 C
328
+ ATOM 327 CG2 VAL A 42 -11.648 2.742 -0.643 1.00 88.19 C
329
+ ATOM 328 N TRP A 43 -7.180 1.947 -1.671 1.00 88.75 N
330
+ ATOM 329 CA TRP A 43 -5.867 2.176 -2.273 1.00 88.75 C
331
+ ATOM 330 C TRP A 43 -6.000 2.471 -3.764 1.00 88.75 C
332
+ ATOM 331 CB TRP A 43 -4.957 0.964 -2.059 1.00 88.75 C
333
+ ATOM 332 O TRP A 43 -6.730 1.781 -4.477 1.00 88.75 O
334
+ ATOM 333 CG TRP A 43 -4.469 0.813 -0.648 1.00 88.75 C
335
+ ATOM 334 CD1 TRP A 43 -5.215 0.497 0.453 1.00 88.75 C
336
+ ATOM 335 CD2 TRP A 43 -3.125 0.977 -0.189 1.00 88.75 C
337
+ ATOM 336 CE2 TRP A 43 -3.127 0.744 1.204 1.00 88.75 C
338
+ ATOM 337 CE3 TRP A 43 -1.915 1.297 -0.821 1.00 88.75 C
339
+ ATOM 338 NE1 TRP A 43 -4.414 0.454 1.570 1.00 88.75 N
340
+ ATOM 339 CH2 TRP A 43 -0.797 1.137 1.334 1.00 88.75 C
341
+ ATOM 340 CZ2 TRP A 43 -1.967 0.822 1.977 1.00 88.75 C
342
+ ATOM 341 CZ3 TRP A 43 -0.761 1.374 -0.050 1.00 88.75 C
343
+ ATOM 342 N THR A 44 -5.383 3.514 -4.113 1.00 90.75 N
344
+ ATOM 343 CA THR A 44 -5.312 3.844 -5.531 1.00 90.75 C
345
+ ATOM 344 C THR A 44 -3.867 4.047 -5.973 1.00 90.75 C
346
+ ATOM 345 CB THR A 44 -6.133 5.109 -5.852 1.00 90.75 C
347
+ ATOM 346 O THR A 44 -3.094 4.719 -5.289 1.00 90.75 O
348
+ ATOM 347 CG2 THR A 44 -6.266 5.312 -7.355 1.00 90.75 C
349
+ ATOM 348 OG1 THR A 44 -7.441 4.984 -5.277 1.00 90.75 O
350
+ ATOM 349 N LEU A 45 -3.584 3.352 -7.051 1.00 90.56 N
351
+ ATOM 350 CA LEU A 45 -2.250 3.525 -7.617 1.00 90.56 C
352
+ ATOM 351 C LEU A 45 -2.309 4.320 -8.914 1.00 90.56 C
353
+ ATOM 352 CB LEU A 45 -1.592 2.166 -7.863 1.00 90.56 C
354
+ ATOM 353 O LEU A 45 -3.059 3.969 -9.828 1.00 90.56 O
355
+ ATOM 354 CG LEU A 45 -0.272 2.184 -8.641 1.00 90.56 C
356
+ ATOM 355 CD1 LEU A 45 0.812 2.879 -7.820 1.00 90.56 C
357
+ ATOM 356 CD2 LEU A 45 0.153 0.765 -9.000 1.00 90.56 C
358
+ ATOM 357 N LYS A 46 -1.589 5.445 -8.867 1.00 91.56 N
359
+ ATOM 358 CA LYS A 46 -1.380 6.211 -10.094 1.00 91.56 C
360
+ ATOM 359 C LYS A 46 -0.027 5.883 -10.719 1.00 91.56 C
361
+ ATOM 360 CB LYS A 46 -1.479 7.711 -9.812 1.00 91.56 C
362
+ ATOM 361 O LYS A 46 1.006 6.395 -10.281 1.00 91.56 O
363
+ ATOM 362 CG LYS A 46 -2.889 8.188 -9.500 1.00 91.56 C
364
+ ATOM 363 CD LYS A 46 -2.943 9.703 -9.359 1.00 91.56 C
365
+ ATOM 364 CE LYS A 46 -4.332 10.180 -8.953 1.00 91.56 C
366
+ ATOM 365 NZ LYS A 46 -4.410 11.672 -8.883 1.00 91.56 N
367
+ ATOM 366 N ASP A 47 -0.130 4.973 -11.742 1.00 87.56 N
368
+ ATOM 367 CA ASP A 47 1.088 4.414 -12.320 1.00 87.56 C
369
+ ATOM 368 C ASP A 47 1.875 5.484 -13.078 1.00 87.56 C
370
+ ATOM 369 CB ASP A 47 0.752 3.250 -13.250 1.00 87.56 C
371
+ ATOM 370 O ASP A 47 3.104 5.418 -13.156 1.00 87.56 O
372
+ ATOM 371 CG ASP A 47 1.984 2.518 -13.758 1.00 87.56 C
373
+ ATOM 372 OD1 ASP A 47 2.352 2.678 -14.938 1.00 87.56 O
374
+ ATOM 373 OD2 ASP A 47 2.594 1.770 -12.961 1.00 87.56 O
375
+ ATOM 374 N GLU A 48 1.260 6.547 -13.586 1.00 90.62 N
376
+ ATOM 375 CA GLU A 48 1.889 7.621 -14.344 1.00 90.62 C
377
+ ATOM 376 C GLU A 48 2.902 8.383 -13.500 1.00 90.62 C
378
+ ATOM 377 CB GLU A 48 0.831 8.586 -14.891 1.00 90.62 C
379
+ ATOM 378 O GLU A 48 3.971 8.758 -13.984 1.00 90.62 O
380
+ ATOM 379 CG GLU A 48 -0.172 7.930 -15.828 1.00 90.62 C
381
+ ATOM 380 CD GLU A 48 -1.271 8.875 -16.281 1.00 90.62 C
382
+ ATOM 381 OE1 GLU A 48 -1.077 9.586 -17.297 1.00 90.62 O
383
+ ATOM 382 OE2 GLU A 48 -2.336 8.906 -15.633 1.00 90.62 O
384
+ ATOM 383 N ILE A 49 2.580 8.422 -12.242 1.00 91.38 N
385
+ ATOM 384 CA ILE A 49 3.457 9.195 -11.367 1.00 91.38 C
386
+ ATOM 385 C ILE A 49 3.938 8.320 -10.211 1.00 91.38 C
387
+ ATOM 386 CB ILE A 49 2.744 10.453 -10.820 1.00 91.38 C
388
+ ATOM 387 O ILE A 49 4.531 8.812 -9.250 1.00 91.38 O
389
+ ATOM 388 CG1 ILE A 49 1.460 10.062 -10.078 1.00 91.38 C
390
+ ATOM 389 CG2 ILE A 49 2.443 11.438 -11.953 1.00 91.38 C
391
+ ATOM 390 CD1 ILE A 49 0.855 11.188 -9.250 1.00 91.38 C
392
+ ATOM 391 N LYS A 50 3.627 7.051 -10.258 1.00 91.81 N
393
+ ATOM 392 CA LYS A 50 4.090 6.055 -9.297 1.00 91.81 C
394
+ ATOM 393 C LYS A 50 3.740 6.465 -7.867 1.00 91.81 C
395
+ ATOM 394 CB LYS A 50 5.602 5.844 -9.422 1.00 91.81 C
396
+ ATOM 395 O LYS A 50 4.609 6.492 -6.992 1.00 91.81 O
397
+ ATOM 396 CG LYS A 50 6.059 5.492 -10.836 1.00 91.81 C
398
+ ATOM 397 CD LYS A 50 5.656 4.074 -11.211 1.00 91.81 C
399
+ ATOM 398 CE LYS A 50 6.258 3.662 -12.547 1.00 91.81 C
400
+ ATOM 399 NZ LYS A 50 5.633 2.410 -13.078 1.00 91.81 N
401
+ ATOM 400 N THR A 51 2.457 6.855 -7.672 1.00 93.75 N
402
+ ATOM 401 CA THR A 51 1.940 7.344 -6.395 1.00 93.75 C
403
+ ATOM 402 C THR A 51 0.805 6.453 -5.898 1.00 93.75 C
404
+ ATOM 403 CB THR A 51 1.445 8.797 -6.512 1.00 93.75 C
405
+ ATOM 404 O THR A 51 -0.130 6.156 -6.641 1.00 93.75 O
406
+ ATOM 405 CG2 THR A 51 0.920 9.305 -5.176 1.00 93.75 C
407
+ ATOM 406 OG1 THR A 51 2.529 9.633 -6.938 1.00 93.75 O
408
+ ATOM 407 N PHE A 52 0.944 6.031 -4.586 1.00 92.44 N
409
+ ATOM 408 CA PHE A 52 -0.104 5.297 -3.889 1.00 92.44 C
410
+ ATOM 409 C PHE A 52 -0.884 6.219 -2.959 1.00 92.44 C
411
+ ATOM 410 CB PHE A 52 0.493 4.133 -3.094 1.00 92.44 C
412
+ ATOM 411 O PHE A 52 -0.292 6.965 -2.174 1.00 92.44 O
413
+ ATOM 412 CG PHE A 52 0.969 2.990 -3.951 1.00 92.44 C
414
+ ATOM 413 CD1 PHE A 52 0.143 1.903 -4.207 1.00 92.44 C
415
+ ATOM 414 CD2 PHE A 52 2.244 3.008 -4.504 1.00 92.44 C
416
+ ATOM 415 CE1 PHE A 52 0.581 0.847 -5.004 1.00 92.44 C
417
+ ATOM 416 CE2 PHE A 52 2.688 1.954 -5.301 1.00 92.44 C
418
+ ATOM 417 CZ PHE A 52 1.855 0.875 -5.547 1.00 92.44 C
419
+ ATOM 418 N THR A 53 -2.213 6.238 -3.195 1.00 92.50 N
420
+ ATOM 419 CA THR A 53 -3.074 7.043 -2.336 1.00 92.50 C
421
+ ATOM 420 C THR A 53 -4.023 6.152 -1.539 1.00 92.50 C
422
+ ATOM 421 CB THR A 53 -3.889 8.062 -3.156 1.00 92.50 C
423
+ ATOM 422 O THR A 53 -4.645 5.242 -2.094 1.00 92.50 O
424
+ ATOM 423 CG2 THR A 53 -4.672 9.000 -2.246 1.00 92.50 C
425
+ ATOM 424 OG1 THR A 53 -2.996 8.836 -3.967 1.00 92.50 O
426
+ ATOM 425 N VAL A 54 -3.963 6.461 -0.263 1.00 90.69 N
427
+ ATOM 426 CA VAL A 54 -4.879 5.734 0.606 1.00 90.69 C
428
+ ATOM 427 C VAL A 54 -5.852 6.711 1.268 1.00 90.69 C
429
+ ATOM 428 CB VAL A 54 -4.121 4.926 1.683 1.00 90.69 C
430
+ ATOM 429 O VAL A 54 -5.430 7.688 1.890 1.00 90.69 O
431
+ ATOM 430 CG1 VAL A 54 -5.098 4.152 2.564 1.00 90.69 C
432
+ ATOM 431 CG2 VAL A 54 -3.119 3.977 1.028 1.00 90.69 C
433
+ ATOM 432 N THR A 55 -7.129 6.391 1.010 1.00 89.62 N
434
+ ATOM 433 CA THR A 55 -8.156 7.246 1.603 1.00 89.62 C
435
+ ATOM 434 C THR A 55 -8.992 6.465 2.615 1.00 89.62 C
436
+ ATOM 435 CB THR A 55 -9.078 7.840 0.524 1.00 89.62 C
437
+ ATOM 436 O THR A 55 -9.453 5.359 2.322 1.00 89.62 O
438
+ ATOM 437 CG2 THR A 55 -10.039 8.867 1.124 1.00 89.62 C
439
+ ATOM 438 OG1 THR A 55 -8.281 8.477 -0.479 1.00 89.62 O
440
+ ATOM 439 N GLU A 56 -8.969 6.840 3.895 1.00 85.25 N
441
+ ATOM 440 CA GLU A 56 -9.820 6.227 4.906 1.00 85.25 C
442
+ ATOM 441 C GLU A 56 -11.289 6.586 4.676 1.00 85.25 C
443
+ ATOM 442 CB GLU A 56 -9.391 6.660 6.309 1.00 85.25 C
444
+ ATOM 443 O GLU A 56 -11.602 7.672 4.180 1.00 85.25 O
445
+ ATOM 444 CG GLU A 56 -8.383 5.727 6.961 1.00 85.25 C
446
+ ATOM 445 CD GLU A 56 -8.031 6.117 8.383 1.00 85.25 C
447
+ ATOM 446 OE1 GLU A 56 -8.516 5.461 9.336 1.00 85.25 O
448
+ ATOM 447 OE2 GLU A 56 -7.266 7.094 8.555 1.00 85.25 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_005_alphafold2_ptm_model_2_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_005_alphafold2_ptm_model_2_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 88.71392857142857,
6
+ "mean_plddt_core": 87.10818181818182,
7
+ "mean_plddt_switch_3A": 88.7245,
8
+ "mean_plddt_switch_2A": 88.81476190476191,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.027827419500173,
12
+ "rmsd_switch_3A": 8.261285457070286,
13
+ "rmsd_switch_2A": 8.488726257679243,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39291,
18
+ "tmalign_tm2": 0.39291,
19
+ "tmalign_aligned_len": 35,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7614830002794521,
25
+ "rmsd_switch_3A": 1.4421651642231506,
26
+ "rmsd_switch_2A": 1.4865208185856549,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.74606,
31
+ "tmalign_tm2": 0.74606,
32
+ "tmalign_aligned_len": 56,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_006_alphafold2_ptm_model_2_seed_000.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 11.305 4.324 -12.586 1.00 66.75 N
3
+ ATOM 2 CA THR A 1 9.859 4.480 -12.469 1.00 66.75 C
4
+ ATOM 3 C THR A 1 9.469 4.824 -11.039 1.00 66.75 C
5
+ ATOM 4 CB THR A 1 9.125 3.205 -12.914 1.00 66.75 C
6
+ ATOM 5 O THR A 1 9.945 4.195 -10.086 1.00 66.75 O
7
+ ATOM 6 CG2 THR A 1 7.625 3.459 -13.062 1.00 66.75 C
8
+ ATOM 7 OG1 THR A 1 9.648 2.773 -14.180 1.00 66.75 O
9
+ ATOM 8 N THR A 2 9.094 5.988 -10.734 1.00 67.19 N
10
+ ATOM 9 CA THR A 2 8.812 6.500 -9.398 1.00 67.19 C
11
+ ATOM 10 C THR A 2 7.320 6.410 -9.086 1.00 67.19 C
12
+ ATOM 11 CB THR A 2 9.281 7.961 -9.250 1.00 67.19 C
13
+ ATOM 12 O THR A 2 6.484 6.656 -9.953 1.00 67.19 O
14
+ ATOM 13 CG2 THR A 2 9.164 8.438 -7.805 1.00 67.19 C
15
+ ATOM 14 OG1 THR A 2 10.648 8.062 -9.664 1.00 67.19 O
16
+ ATOM 15 N TYR A 3 6.895 5.668 -7.957 1.00 74.38 N
17
+ ATOM 16 CA TYR A 3 5.520 5.496 -7.504 1.00 74.38 C
18
+ ATOM 17 C TYR A 3 5.133 6.590 -6.512 1.00 74.38 C
19
+ ATOM 18 CB TYR A 3 5.336 4.117 -6.863 1.00 74.38 C
20
+ ATOM 19 O TYR A 3 5.957 7.020 -5.703 1.00 74.38 O
21
+ ATOM 20 CG TYR A 3 5.402 2.977 -7.848 1.00 74.38 C
22
+ ATOM 21 CD1 TYR A 3 4.242 2.393 -8.344 1.00 74.38 C
23
+ ATOM 22 CD2 TYR A 3 6.629 2.480 -8.281 1.00 74.38 C
24
+ ATOM 23 CE1 TYR A 3 4.301 1.338 -9.250 1.00 74.38 C
25
+ ATOM 24 CE2 TYR A 3 6.699 1.427 -9.180 1.00 74.38 C
26
+ ATOM 25 OH TYR A 3 5.598 -0.180 -10.562 1.00 74.38 O
27
+ ATOM 26 CZ TYR A 3 5.531 0.863 -9.664 1.00 74.38 C
28
+ ATOM 27 N LYS A 4 3.834 7.078 -6.711 1.00 76.75 N
29
+ ATOM 28 CA LYS A 4 3.312 8.141 -5.848 1.00 76.75 C
30
+ ATOM 29 C LYS A 4 2.100 7.656 -5.059 1.00 76.75 C
31
+ ATOM 30 CB LYS A 4 2.945 9.367 -6.676 1.00 76.75 C
32
+ ATOM 31 O LYS A 4 1.220 6.988 -5.609 1.00 76.75 O
33
+ ATOM 32 CG LYS A 4 3.391 10.688 -6.055 1.00 76.75 C
34
+ ATOM 33 CD LYS A 4 3.037 11.875 -6.945 1.00 76.75 C
35
+ ATOM 34 CE LYS A 4 3.477 13.188 -6.324 1.00 76.75 C
36
+ ATOM 35 NZ LYS A 4 3.164 14.352 -7.207 1.00 76.75 N
37
+ ATOM 36 N LEU A 5 2.094 7.922 -3.695 1.00 74.56 N
38
+ ATOM 37 CA LEU A 5 0.961 7.578 -2.842 1.00 74.56 C
39
+ ATOM 38 C LEU A 5 0.187 8.828 -2.438 1.00 74.56 C
40
+ ATOM 39 CB LEU A 5 1.439 6.832 -1.593 1.00 74.56 C
41
+ ATOM 40 O LEU A 5 0.764 9.773 -1.896 1.00 74.56 O
42
+ ATOM 41 CG LEU A 5 0.362 6.453 -0.574 1.00 74.56 C
43
+ ATOM 42 CD1 LEU A 5 -0.572 5.398 -1.155 1.00 74.56 C
44
+ ATOM 43 CD2 LEU A 5 1.000 5.957 0.719 1.00 74.56 C
45
+ ATOM 44 N ILE A 6 -1.042 8.773 -2.699 1.00 75.38 N
46
+ ATOM 45 CA ILE A 6 -1.944 9.852 -2.293 1.00 75.38 C
47
+ ATOM 46 C ILE A 6 -2.924 9.328 -1.243 1.00 75.38 C
48
+ ATOM 47 CB ILE A 6 -2.713 10.430 -3.500 1.00 75.38 C
49
+ ATOM 48 O ILE A 6 -3.684 8.391 -1.505 1.00 75.38 O
50
+ ATOM 49 CG1 ILE A 6 -1.730 10.914 -4.574 1.00 75.38 C
51
+ ATOM 50 CG2 ILE A 6 -3.643 11.562 -3.055 1.00 75.38 C
52
+ ATOM 51 CD1 ILE A 6 -2.400 11.398 -5.852 1.00 75.38 C
53
+ ATOM 52 N LEU A 7 -2.828 9.945 0.014 1.00 73.94 N
54
+ ATOM 53 CA LEU A 7 -3.740 9.555 1.083 1.00 73.94 C
55
+ ATOM 54 C LEU A 7 -4.766 10.648 1.352 1.00 73.94 C
56
+ ATOM 55 CB LEU A 7 -2.963 9.242 2.363 1.00 73.94 C
57
+ ATOM 56 O LEU A 7 -4.398 11.773 1.691 1.00 73.94 O
58
+ ATOM 57 CG LEU A 7 -1.995 8.055 2.297 1.00 73.94 C
59
+ ATOM 58 CD1 LEU A 7 -1.039 8.086 3.484 1.00 73.94 C
60
+ ATOM 59 CD2 LEU A 7 -2.762 6.738 2.254 1.00 73.94 C
61
+ ATOM 60 N ASN A 8 -5.984 10.445 1.000 1.00 67.12 N
62
+ ATOM 61 CA ASN A 8 -7.043 11.422 1.249 1.00 67.12 C
63
+ ATOM 62 C ASN A 8 -7.812 11.102 2.527 1.00 67.12 C
64
+ ATOM 63 CB ASN A 8 -8.000 11.492 0.057 1.00 67.12 C
65
+ ATOM 64 O ASN A 8 -8.641 10.188 2.545 1.00 67.12 O
66
+ ATOM 65 CG ASN A 8 -8.453 12.906 -0.244 1.00 67.12 C
67
+ ATOM 66 ND2 ASN A 8 -8.383 13.297 -1.511 1.00 67.12 N
68
+ ATOM 67 OD1 ASN A 8 -8.867 13.641 0.656 1.00 67.12 O
69
+ ATOM 68 N LEU A 9 -7.285 11.602 3.637 1.00 64.06 N
70
+ ATOM 69 CA LEU A 9 -7.914 11.391 4.938 1.00 64.06 C
71
+ ATOM 70 C LEU A 9 -8.812 12.562 5.301 1.00 64.06 C
72
+ ATOM 71 CB LEU A 9 -6.848 11.195 6.020 1.00 64.06 C
73
+ ATOM 72 O LEU A 9 -8.438 13.727 5.121 1.00 64.06 O
74
+ ATOM 73 CG LEU A 9 -5.918 9.992 5.848 1.00 64.06 C
75
+ ATOM 74 CD1 LEU A 9 -4.742 10.086 6.812 1.00 64.06 C
76
+ ATOM 75 CD2 LEU A 9 -6.684 8.688 6.051 1.00 64.06 C
77
+ ATOM 76 N LYS A 10 -10.117 12.492 5.332 1.00 63.47 N
78
+ ATOM 77 CA LYS A 10 -11.094 13.516 5.688 1.00 63.47 C
79
+ ATOM 78 C LYS A 10 -10.672 14.266 6.949 1.00 63.47 C
80
+ ATOM 79 CB LYS A 10 -12.477 12.898 5.891 1.00 63.47 C
81
+ ATOM 80 O LYS A 10 -10.836 15.484 7.039 1.00 63.47 O
82
+ ATOM 81 CG LYS A 10 -13.438 13.133 4.730 1.00 63.47 C
83
+ ATOM 82 CD LYS A 10 -14.820 12.570 5.023 1.00 63.47 C
84
+ ATOM 83 CE LYS A 10 -15.758 12.742 3.838 1.00 63.47 C
85
+ ATOM 84 NZ LYS A 10 -17.125 12.227 4.137 1.00 63.47 N
86
+ ATOM 85 N GLN A 11 -9.711 13.703 7.730 1.00 55.97 N
87
+ ATOM 86 CA GLN A 11 -9.398 14.258 9.047 1.00 55.97 C
88
+ ATOM 87 C GLN A 11 -7.945 14.711 9.125 1.00 55.97 C
89
+ ATOM 88 CB GLN A 11 -9.688 13.227 10.141 1.00 55.97 C
90
+ ATOM 89 O GLN A 11 -7.602 15.578 9.922 1.00 55.97 O
91
+ ATOM 90 CG GLN A 11 -11.172 13.023 10.414 1.00 55.97 C
92
+ ATOM 91 CD GLN A 11 -11.430 12.188 11.656 1.00 55.97 C
93
+ ATOM 92 NE2 GLN A 11 -12.688 12.086 12.055 1.00 55.97 N
94
+ ATOM 93 OE1 GLN A 11 -10.500 11.625 12.242 1.00 55.97 O
95
+ ATOM 94 N ALA A 12 -7.035 14.305 8.109 1.00 54.22 N
96
+ ATOM 95 CA ALA A 12 -5.594 14.500 8.273 1.00 54.22 C
97
+ ATOM 96 C ALA A 12 -5.051 15.461 7.219 1.00 54.22 C
98
+ ATOM 97 CB ALA A 12 -4.863 13.156 8.188 1.00 54.22 C
99
+ ATOM 98 O ALA A 12 -5.402 15.375 6.043 1.00 54.22 O
100
+ ATOM 99 N LYS A 13 -5.480 16.781 7.234 1.00 51.38 N
101
+ ATOM 100 CA LYS A 13 -5.035 17.922 6.434 1.00 51.38 C
102
+ ATOM 101 C LYS A 13 -3.590 17.750 5.980 1.00 51.38 C
103
+ ATOM 102 CB LYS A 13 -5.180 19.219 7.219 1.00 51.38 C
104
+ ATOM 103 O LYS A 13 -2.818 18.703 5.949 1.00 51.38 O
105
+ ATOM 104 CG LYS A 13 -6.590 19.797 7.207 1.00 51.38 C
106
+ ATOM 105 CD LYS A 13 -6.625 21.203 7.816 1.00 51.38 C
107
+ ATOM 106 CE LYS A 13 -8.047 21.750 7.867 1.00 51.38 C
108
+ ATOM 107 NZ LYS A 13 -8.086 23.125 8.453 1.00 51.38 N
109
+ ATOM 108 N GLU A 14 -3.021 16.438 5.992 1.00 45.25 N
110
+ ATOM 109 CA GLU A 14 -1.622 16.344 5.590 1.00 45.25 C
111
+ ATOM 110 C GLU A 14 -1.440 15.328 4.461 1.00 45.25 C
112
+ ATOM 111 CB GLU A 14 -0.743 15.961 6.785 1.00 45.25 C
113
+ ATOM 112 O GLU A 14 -2.137 14.312 4.414 1.00 45.25 O
114
+ ATOM 113 CG GLU A 14 -0.276 17.156 7.609 1.00 45.25 C
115
+ ATOM 114 CD GLU A 14 0.658 16.766 8.742 1.00 45.25 C
116
+ ATOM 115 OE1 GLU A 14 1.847 17.156 8.711 1.00 45.25 O
117
+ ATOM 116 OE2 GLU A 14 0.197 16.062 9.672 1.00 45.25 O
118
+ ATOM 117 N GLU A 15 -0.758 15.742 3.383 1.00 54.56 N
119
+ ATOM 118 CA GLU A 15 -0.377 14.969 2.207 1.00 54.56 C
120
+ ATOM 119 C GLU A 15 1.018 14.367 2.367 1.00 54.56 C
121
+ ATOM 120 CB GLU A 15 -0.435 15.836 0.948 1.00 54.56 C
122
+ ATOM 121 O GLU A 15 1.951 15.062 2.781 1.00 54.56 O
123
+ ATOM 122 CG GLU A 15 -1.841 16.281 0.572 1.00 54.56 C
124
+ ATOM 123 CD GLU A 15 -1.869 17.250 -0.595 1.00 54.56 C
125
+ ATOM 124 OE1 GLU A 15 -1.819 16.812 -1.763 1.00 54.56 O
126
+ ATOM 125 OE2 GLU A 15 -1.941 18.484 -0.340 1.00 54.56 O
127
+ ATOM 126 N ALA A 16 1.113 13.000 2.750 1.00 56.53 N
128
+ ATOM 127 CA ALA A 16 2.424 12.352 2.781 1.00 56.53 C
129
+ ATOM 128 C ALA A 16 2.824 11.859 1.395 1.00 56.53 C
130
+ ATOM 129 CB ALA A 16 2.424 11.195 3.777 1.00 56.53 C
131
+ ATOM 130 O ALA A 16 2.041 11.180 0.721 1.00 56.53 O
132
+ ATOM 131 N ILE A 17 3.881 12.609 0.758 1.00 56.19 N
133
+ ATOM 132 CA ILE A 17 4.367 12.234 -0.566 1.00 56.19 C
134
+ ATOM 133 C ILE A 17 5.723 11.547 -0.444 1.00 56.19 C
135
+ ATOM 134 CB ILE A 17 4.477 13.469 -1.492 1.00 56.19 C
136
+ ATOM 135 O ILE A 17 6.652 12.086 0.163 1.00 56.19 O
137
+ ATOM 136 CG1 ILE A 17 3.129 14.195 -1.582 1.00 56.19 C
138
+ ATOM 137 CG2 ILE A 17 4.973 13.062 -2.881 1.00 56.19 C
139
+ ATOM 138 CD1 ILE A 17 3.201 15.555 -2.252 1.00 56.19 C
140
+ ATOM 139 N LYS A 18 5.723 10.172 -0.576 1.00 61.50 N
141
+ ATOM 140 CA LYS A 18 7.012 9.484 -0.558 1.00 61.50 C
142
+ ATOM 141 C LYS A 18 7.277 8.773 -1.883 1.00 61.50 C
143
+ ATOM 142 CB LYS A 18 7.070 8.477 0.594 1.00 61.50 C
144
+ ATOM 143 O LYS A 18 6.359 8.203 -2.482 1.00 61.50 O
145
+ ATOM 144 CG LYS A 18 8.477 8.031 0.958 1.00 61.50 C
146
+ ATOM 145 CD LYS A 18 8.586 7.676 2.436 1.00 61.50 C
147
+ ATOM 146 CE LYS A 18 9.984 7.172 2.787 1.00 61.50 C
148
+ ATOM 147 NZ LYS A 18 10.078 6.762 4.219 1.00 61.50 N
149
+ ATOM 148 N GLU A 19 8.398 9.062 -2.557 1.00 61.84 N
150
+ ATOM 149 CA GLU A 19 8.805 8.531 -3.854 1.00 61.84 C
151
+ ATOM 150 C GLU A 19 9.477 7.164 -3.705 1.00 61.84 C
152
+ ATOM 151 CB GLU A 19 9.750 9.508 -4.562 1.00 61.84 C
153
+ ATOM 152 O GLU A 19 10.398 7.008 -2.902 1.00 61.84 O
154
+ ATOM 153 CG GLU A 19 9.078 10.797 -5.004 1.00 61.84 C
155
+ ATOM 154 CD GLU A 19 10.008 11.719 -5.773 1.00 61.84 C
156
+ ATOM 155 OE1 GLU A 19 10.047 11.633 -7.023 1.00 61.84 O
157
+ ATOM 156 OE2 GLU A 19 10.695 12.539 -5.129 1.00 61.84 O
158
+ ATOM 157 N LEU A 20 8.844 6.184 -4.164 1.00 65.94 N
159
+ ATOM 158 CA LEU A 20 9.438 4.852 -4.102 1.00 65.94 C
160
+ ATOM 159 C LEU A 20 9.836 4.371 -5.492 1.00 65.94 C
161
+ ATOM 160 CB LEU A 20 8.461 3.859 -3.463 1.00 65.94 C
162
+ ATOM 161 O LEU A 20 9.266 4.801 -6.492 1.00 65.94 O
163
+ ATOM 162 CG LEU A 20 8.117 4.102 -1.993 1.00 65.94 C
164
+ ATOM 163 CD1 LEU A 20 6.789 3.436 -1.646 1.00 65.94 C
165
+ ATOM 164 CD2 LEU A 20 9.234 3.582 -1.089 1.00 65.94 C
166
+ ATOM 165 N VAL A 21 10.945 3.508 -5.621 1.00 62.97 N
167
+ ATOM 166 CA VAL A 21 11.672 3.174 -6.844 1.00 62.97 C
168
+ ATOM 167 C VAL A 21 11.094 1.896 -7.449 1.00 62.97 C
169
+ ATOM 168 CB VAL A 21 13.180 3.004 -6.578 1.00 62.97 C
170
+ ATOM 169 O VAL A 21 11.062 1.745 -8.672 1.00 62.97 O
171
+ ATOM 170 CG1 VAL A 21 14.000 3.520 -7.762 1.00 62.97 C
172
+ ATOM 171 CG2 VAL A 21 13.586 3.727 -5.293 1.00 62.97 C
173
+ ATOM 172 N ASP A 22 10.250 1.054 -6.570 1.00 76.44 N
174
+ ATOM 173 CA ASP A 22 9.734 -0.177 -7.156 1.00 76.44 C
175
+ ATOM 174 C ASP A 22 8.344 -0.499 -6.617 1.00 76.44 C
176
+ ATOM 175 CB ASP A 22 10.688 -1.345 -6.891 1.00 76.44 C
177
+ ATOM 176 O ASP A 22 7.988 -0.083 -5.508 1.00 76.44 O
178
+ ATOM 177 CG ASP A 22 10.758 -1.725 -5.422 1.00 76.44 C
179
+ ATOM 178 OD1 ASP A 22 11.625 -1.188 -4.699 1.00 76.44 O
180
+ ATOM 179 OD2 ASP A 22 9.945 -2.570 -4.988 1.00 76.44 O
181
+ ATOM 180 N ALA A 23 7.441 -1.262 -7.441 1.00 70.69 N
182
+ ATOM 181 CA ALA A 23 6.023 -1.541 -7.215 1.00 70.69 C
183
+ ATOM 182 C ALA A 23 5.828 -2.422 -5.984 1.00 70.69 C
184
+ ATOM 183 CB ALA A 23 5.410 -2.205 -8.445 1.00 70.69 C
185
+ ATOM 184 O ALA A 23 4.902 -2.205 -5.195 1.00 70.69 O
186
+ ATOM 185 N GLY A 24 6.793 -3.354 -5.812 1.00 77.06 N
187
+ ATOM 186 CA GLY A 24 6.691 -4.270 -4.684 1.00 77.06 C
188
+ ATOM 187 C GLY A 24 6.902 -3.588 -3.346 1.00 77.06 C
189
+ ATOM 188 O GLY A 24 6.164 -3.844 -2.391 1.00 77.06 O
190
+ ATOM 189 N THR A 25 7.812 -2.580 -3.314 1.00 76.81 N
191
+ ATOM 190 CA THR A 25 8.133 -1.829 -2.105 1.00 76.81 C
192
+ ATOM 191 C THR A 25 7.094 -0.745 -1.849 1.00 76.81 C
193
+ ATOM 192 CB THR A 25 9.531 -1.188 -2.203 1.00 76.81 C
194
+ ATOM 193 O THR A 25 6.750 -0.469 -0.698 1.00 76.81 O
195
+ ATOM 194 CG2 THR A 25 9.930 -0.529 -0.887 1.00 76.81 C
196
+ ATOM 195 OG1 THR A 25 10.492 -2.201 -2.525 1.00 76.81 O
197
+ ATOM 196 N ALA A 26 6.484 -0.327 -2.908 1.00 75.88 N
198
+ ATOM 197 CA ALA A 26 5.508 0.757 -2.832 1.00 75.88 C
199
+ ATOM 198 C ALA A 26 4.199 0.273 -2.217 1.00 75.88 C
200
+ ATOM 199 CB ALA A 26 5.258 1.346 -4.219 1.00 75.88 C
201
+ ATOM 200 O ALA A 26 3.629 0.939 -1.349 1.00 75.88 O
202
+ ATOM 201 N GLU A 27 3.775 -0.862 -2.570 1.00 74.44 N
203
+ ATOM 202 CA GLU A 27 2.535 -1.432 -2.051 1.00 74.44 C
204
+ ATOM 203 C GLU A 27 2.652 -1.742 -0.562 1.00 74.44 C
205
+ ATOM 204 CB GLU A 27 2.160 -2.697 -2.824 1.00 74.44 C
206
+ ATOM 205 O GLU A 27 1.761 -1.405 0.220 1.00 74.44 O
207
+ ATOM 206 CG GLU A 27 0.798 -3.266 -2.451 1.00 74.44 C
208
+ ATOM 207 CD GLU A 27 0.403 -4.473 -3.283 1.00 74.44 C
209
+ ATOM 208 OE1 GLU A 27 0.728 -5.617 -2.887 1.00 74.44 O
210
+ ATOM 209 OE2 GLU A 27 -0.236 -4.277 -4.340 1.00 74.44 O
211
+ ATOM 210 N LYS A 28 3.729 -2.391 -0.130 1.00 81.25 N
212
+ ATOM 211 CA LYS A 28 3.938 -2.746 1.271 1.00 81.25 C
213
+ ATOM 212 C LYS A 28 4.035 -1.499 2.145 1.00 81.25 C
214
+ ATOM 213 CB LYS A 28 5.199 -3.596 1.428 1.00 81.25 C
215
+ ATOM 214 O LYS A 28 3.453 -1.449 3.232 1.00 81.25 O
216
+ ATOM 215 CG LYS A 28 5.062 -5.012 0.892 1.00 81.25 C
217
+ ATOM 216 CD LYS A 28 6.328 -5.824 1.127 1.00 81.25 C
218
+ ATOM 217 CE LYS A 28 6.215 -7.223 0.538 1.00 81.25 C
219
+ ATOM 218 NZ LYS A 28 7.465 -8.016 0.745 1.00 81.25 N
220
+ ATOM 219 N TYR A 29 4.754 -0.588 1.629 1.00 78.06 N
221
+ ATOM 220 CA TYR A 29 4.957 0.670 2.338 1.00 78.06 C
222
+ ATOM 221 C TYR A 29 3.654 1.452 2.445 1.00 78.06 C
223
+ ATOM 222 CB TYR A 29 6.020 1.521 1.634 1.00 78.06 C
224
+ ATOM 223 O TYR A 29 3.324 1.979 3.510 1.00 78.06 O
225
+ ATOM 224 CG TYR A 29 6.785 2.432 2.564 1.00 78.06 C
226
+ ATOM 225 CD1 TYR A 29 6.402 3.760 2.738 1.00 78.06 C
227
+ ATOM 226 CD2 TYR A 29 7.887 1.967 3.270 1.00 78.06 C
228
+ ATOM 227 CE1 TYR A 29 7.102 4.602 3.594 1.00 78.06 C
229
+ ATOM 228 CE2 TYR A 29 8.594 2.801 4.125 1.00 78.06 C
230
+ ATOM 229 OH TYR A 29 8.898 4.945 5.129 1.00 78.06 O
231
+ ATOM 230 CZ TYR A 29 8.195 4.117 4.281 1.00 78.06 C
232
+ ATOM 231 N PHE A 30 2.949 1.502 1.301 1.00 76.06 N
233
+ ATOM 232 CA PHE A 30 1.689 2.234 1.278 1.00 76.06 C
234
+ ATOM 233 C PHE A 30 0.684 1.611 2.238 1.00 76.06 C
235
+ ATOM 234 CB PHE A 30 1.110 2.266 -0.140 1.00 76.06 C
236
+ ATOM 235 O PHE A 30 -0.031 2.324 2.947 1.00 76.06 O
237
+ ATOM 236 CG PHE A 30 1.931 3.070 -1.112 1.00 76.06 C
238
+ ATOM 237 CD1 PHE A 30 2.803 4.055 -0.662 1.00 76.06 C
239
+ ATOM 238 CD2 PHE A 30 1.829 2.842 -2.479 1.00 76.06 C
240
+ ATOM 239 CE1 PHE A 30 3.562 4.797 -1.560 1.00 76.06 C
241
+ ATOM 240 CE2 PHE A 30 2.586 3.582 -3.383 1.00 76.06 C
242
+ ATOM 241 CZ PHE A 30 3.451 4.562 -2.920 1.00 76.06 C
243
+ ATOM 242 N LYS A 31 0.622 0.373 2.404 1.00 77.00 N
244
+ ATOM 243 CA LYS A 31 -0.266 -0.342 3.318 1.00 77.00 C
245
+ ATOM 244 C LYS A 31 0.099 -0.059 4.773 1.00 77.00 C
246
+ ATOM 245 CB LYS A 31 -0.217 -1.846 3.047 1.00 77.00 C
247
+ ATOM 246 O LYS A 31 -0.783 0.092 5.621 1.00 77.00 O
248
+ ATOM 247 CG LYS A 31 -1.026 -2.285 1.836 1.00 77.00 C
249
+ ATOM 248 CD LYS A 31 -1.009 -3.799 1.671 1.00 77.00 C
250
+ ATOM 249 CE LYS A 31 -1.795 -4.238 0.442 1.00 77.00 C
251
+ ATOM 250 NZ LYS A 31 -1.770 -5.719 0.268 1.00 77.00 N
252
+ ATOM 251 N LEU A 32 1.419 0.030 5.055 1.00 80.69 N
253
+ ATOM 252 CA LEU A 32 1.896 0.349 6.395 1.00 80.69 C
254
+ ATOM 253 C LEU A 32 1.438 1.740 6.816 1.00 80.69 C
255
+ ATOM 254 CB LEU A 32 3.424 0.261 6.453 1.00 80.69 C
256
+ ATOM 255 O LEU A 32 0.988 1.933 7.949 1.00 80.69 O
257
+ ATOM 256 CG LEU A 32 4.020 -1.144 6.574 1.00 80.69 C
258
+ ATOM 257 CD1 LEU A 32 5.508 -1.118 6.250 1.00 80.69 C
259
+ ATOM 258 CD2 LEU A 32 3.781 -1.706 7.973 1.00 80.69 C
260
+ ATOM 259 N ILE A 33 1.587 2.611 5.910 1.00 76.06 N
261
+ ATOM 260 CA ILE A 33 1.215 3.996 6.180 1.00 76.06 C
262
+ ATOM 261 C ILE A 33 -0.295 4.094 6.387 1.00 76.06 C
263
+ ATOM 262 CB ILE A 33 1.661 4.934 5.035 1.00 76.06 C
264
+ ATOM 263 O ILE A 33 -0.759 4.766 7.309 1.00 76.06 O
265
+ ATOM 264 CG1 ILE A 33 3.189 4.961 4.934 1.00 76.06 C
266
+ ATOM 265 CG2 ILE A 33 1.099 6.344 5.242 1.00 76.06 C
267
+ ATOM 266 CD1 ILE A 33 3.736 6.152 4.156 1.00 76.06 C
268
+ ATOM 267 N ALA A 34 -1.039 3.477 5.496 1.00 74.19 N
269
+ ATOM 268 CA ALA A 34 -2.496 3.475 5.609 1.00 74.19 C
270
+ ATOM 269 C ALA A 34 -2.941 2.859 6.934 1.00 74.19 C
271
+ ATOM 270 CB ALA A 34 -3.119 2.717 4.441 1.00 74.19 C
272
+ ATOM 271 O ALA A 34 -3.834 3.389 7.602 1.00 74.19 O
273
+ ATOM 272 N ASN A 35 -2.354 1.745 7.324 1.00 78.81 N
274
+ ATOM 273 CA ASN A 35 -2.662 1.106 8.602 1.00 78.81 C
275
+ ATOM 274 C ASN A 35 -2.289 2.000 9.781 1.00 78.81 C
276
+ ATOM 275 CB ASN A 35 -1.948 -0.243 8.711 1.00 78.81 C
277
+ ATOM 276 O ASN A 35 -3.020 2.062 10.773 1.00 78.81 O
278
+ ATOM 277 CG ASN A 35 -2.680 -1.352 7.980 1.00 78.81 C
279
+ ATOM 278 ND2 ASN A 35 -1.946 -2.381 7.574 1.00 78.81 N
280
+ ATOM 279 OD1 ASN A 35 -3.896 -1.283 7.781 1.00 78.81 O
281
+ ATOM 280 N ALA A 36 -1.087 2.586 9.766 1.00 80.00 N
282
+ ATOM 281 CA ALA A 36 -0.625 3.484 10.820 1.00 80.00 C
283
+ ATOM 282 C ALA A 36 -1.596 4.645 11.016 1.00 80.00 C
284
+ ATOM 283 CB ALA A 36 0.771 4.012 10.492 1.00 80.00 C
285
+ ATOM 284 O ALA A 36 -1.790 5.117 12.133 1.00 80.00 O
286
+ ATOM 285 N LYS A 37 -2.176 4.957 9.922 1.00 73.81 N
287
+ ATOM 286 CA LYS A 37 -3.031 6.141 9.977 1.00 73.81 C
288
+ ATOM 287 C LYS A 37 -4.492 5.750 10.164 1.00 73.81 C
289
+ ATOM 288 CB LYS A 37 -2.871 6.977 8.703 1.00 73.81 C
290
+ ATOM 289 O LYS A 37 -5.371 6.617 10.203 1.00 73.81 O
291
+ ATOM 290 CG LYS A 37 -1.475 7.547 8.508 1.00 73.81 C
292
+ ATOM 291 CD LYS A 37 -1.373 8.969 9.031 1.00 73.81 C
293
+ ATOM 292 CE LYS A 37 -0.055 9.625 8.641 1.00 73.81 C
294
+ ATOM 293 NZ LYS A 37 0.410 10.602 9.664 1.00 73.81 N
295
+ ATOM 294 N THR A 38 -4.715 4.391 10.406 1.00 75.06 N
296
+ ATOM 295 CA THR A 38 -6.031 3.816 10.656 1.00 75.06 C
297
+ ATOM 296 C THR A 38 -6.996 4.160 9.523 1.00 75.06 C
298
+ ATOM 297 CB THR A 38 -6.613 4.309 12.000 1.00 75.06 C
299
+ ATOM 298 O THR A 38 -8.172 4.441 9.766 1.00 75.06 O
300
+ ATOM 299 CG2 THR A 38 -6.414 3.271 13.102 1.00 75.06 C
301
+ ATOM 300 OG1 THR A 38 -5.953 5.523 12.383 1.00 75.06 O
302
+ ATOM 301 N VAL A 39 -6.438 4.434 8.336 1.00 72.69 N
303
+ ATOM 302 CA VAL A 39 -7.254 4.746 7.168 1.00 72.69 C
304
+ ATOM 303 C VAL A 39 -7.848 3.461 6.594 1.00 72.69 C
305
+ ATOM 304 CB VAL A 39 -6.438 5.484 6.082 1.00 72.69 C
306
+ ATOM 305 O VAL A 39 -7.117 2.523 6.270 1.00 72.69 O
307
+ ATOM 306 CG1 VAL A 39 -7.293 5.742 4.844 1.00 72.69 C
308
+ ATOM 307 CG2 VAL A 39 -5.883 6.797 6.637 1.00 72.69 C
309
+ ATOM 308 N GLU A 40 -9.109 3.139 6.871 1.00 69.44 N
310
+ ATOM 309 CA GLU A 40 -9.805 1.994 6.297 1.00 69.44 C
311
+ ATOM 310 C GLU A 40 -10.539 2.381 5.016 1.00 69.44 C
312
+ ATOM 311 CB GLU A 40 -10.797 1.407 7.309 1.00 69.44 C
313
+ ATOM 312 O GLU A 40 -11.578 3.045 5.062 1.00 69.44 O
314
+ ATOM 313 CG GLU A 40 -10.156 0.451 8.305 1.00 69.44 C
315
+ ATOM 314 CD GLU A 40 -11.164 -0.204 9.234 1.00 69.44 C
316
+ ATOM 315 OE1 GLU A 40 -11.516 -1.387 9.016 1.00 69.44 O
317
+ ATOM 316 OE2 GLU A 40 -11.609 0.470 10.195 1.00 69.44 O
318
+ ATOM 317 N GLY A 41 -9.859 2.484 3.879 1.00 73.19 N
319
+ ATOM 318 CA GLY A 41 -10.453 2.963 2.639 1.00 73.19 C
320
+ ATOM 319 C GLY A 41 -10.141 2.076 1.447 1.00 73.19 C
321
+ ATOM 320 O GLY A 41 -9.734 0.924 1.614 1.00 73.19 O
322
+ ATOM 321 N VAL A 42 -10.742 2.395 0.336 1.00 76.62 N
323
+ ATOM 322 CA VAL A 42 -10.570 1.664 -0.916 1.00 76.62 C
324
+ ATOM 323 C VAL A 42 -9.250 2.072 -1.574 1.00 76.62 C
325
+ ATOM 324 CB VAL A 42 -11.742 1.911 -1.883 1.00 76.62 C
326
+ ATOM 325 O VAL A 42 -8.953 3.262 -1.701 1.00 76.62 O
327
+ ATOM 326 CG1 VAL A 42 -11.547 1.144 -3.188 1.00 76.62 C
328
+ ATOM 327 CG2 VAL A 42 -13.070 1.515 -1.226 1.00 76.62 C
329
+ ATOM 328 N TRP A 43 -8.461 1.011 -1.843 1.00 76.69 N
330
+ ATOM 329 CA TRP A 43 -7.180 1.229 -2.510 1.00 76.69 C
331
+ ATOM 330 C TRP A 43 -7.340 1.158 -4.023 1.00 76.69 C
332
+ ATOM 331 CB TRP A 43 -6.148 0.201 -2.041 1.00 76.69 C
333
+ ATOM 332 O TRP A 43 -7.977 0.241 -4.547 1.00 76.69 O
334
+ ATOM 333 CG TRP A 43 -5.707 0.384 -0.621 1.00 76.69 C
335
+ ATOM 334 CD1 TRP A 43 -6.383 0.006 0.507 1.00 76.69 C
336
+ ATOM 335 CD2 TRP A 43 -4.492 0.997 -0.175 1.00 76.69 C
337
+ ATOM 336 CE2 TRP A 43 -4.496 0.955 1.237 1.00 76.69 C
338
+ ATOM 337 CE3 TRP A 43 -3.400 1.577 -0.833 1.00 76.69 C
339
+ ATOM 338 NE1 TRP A 43 -5.660 0.346 1.627 1.00 76.69 N
340
+ ATOM 339 CH2 TRP A 43 -2.393 2.033 1.333 1.00 76.69 C
341
+ ATOM 340 CZ2 TRP A 43 -3.449 1.472 2.002 1.00 76.69 C
342
+ ATOM 341 CZ3 TRP A 43 -2.359 2.092 -0.070 1.00 76.69 C
343
+ ATOM 342 N THR A 44 -6.895 2.289 -4.590 1.00 80.81 N
344
+ ATOM 343 CA THR A 44 -6.879 2.219 -6.047 1.00 80.81 C
345
+ ATOM 344 C THR A 44 -5.480 2.508 -6.586 1.00 80.81 C
346
+ ATOM 345 CB THR A 44 -7.883 3.205 -6.664 1.00 80.81 C
347
+ ATOM 346 O THR A 44 -4.812 3.438 -6.129 1.00 80.81 O
348
+ ATOM 347 CG2 THR A 44 -8.039 2.963 -8.164 1.00 80.81 C
349
+ ATOM 348 OG1 THR A 44 -9.156 3.041 -6.027 1.00 80.81 O
350
+ ATOM 349 N LEU A 45 -5.059 1.542 -7.398 1.00 81.19 N
351
+ ATOM 350 CA LEU A 45 -3.779 1.760 -8.070 1.00 81.19 C
352
+ ATOM 351 C LEU A 45 -3.988 2.230 -9.500 1.00 81.19 C
353
+ ATOM 352 CB LEU A 45 -2.941 0.478 -8.055 1.00 81.19 C
354
+ ATOM 353 O LEU A 45 -4.707 1.588 -10.273 1.00 81.19 O
355
+ ATOM 354 CG LEU A 45 -1.628 0.519 -8.836 1.00 81.19 C
356
+ ATOM 355 CD1 LEU A 45 -0.647 1.480 -8.172 1.00 81.19 C
357
+ ATOM 356 CD2 LEU A 45 -1.026 -0.878 -8.945 1.00 81.19 C
358
+ ATOM 357 N LYS A 46 -3.492 3.443 -9.688 1.00 83.00 N
359
+ ATOM 358 CA LYS A 46 -3.455 3.932 -11.062 1.00 83.00 C
360
+ ATOM 359 C LYS A 46 -2.100 3.660 -11.711 1.00 83.00 C
361
+ ATOM 360 CB LYS A 46 -3.770 5.426 -11.109 1.00 83.00 C
362
+ ATOM 361 O LYS A 46 -1.139 4.398 -11.477 1.00 83.00 O
363
+ ATOM 362 CG LYS A 46 -5.215 5.766 -10.781 1.00 83.00 C
364
+ ATOM 363 CD LYS A 46 -5.496 7.254 -10.961 1.00 83.00 C
365
+ ATOM 364 CE LYS A 46 -6.918 7.609 -10.547 1.00 83.00 C
366
+ ATOM 365 NZ LYS A 46 -7.223 9.047 -10.805 1.00 83.00 N
367
+ ATOM 366 N ASP A 47 -2.074 2.562 -12.492 1.00 78.00 N
368
+ ATOM 367 CA ASP A 47 -0.819 2.045 -13.031 1.00 78.00 C
369
+ ATOM 368 C ASP A 47 -0.239 2.986 -14.078 1.00 78.00 C
370
+ ATOM 369 CB ASP A 47 -1.024 0.651 -13.625 1.00 78.00 C
371
+ ATOM 370 O ASP A 47 0.979 3.057 -14.258 1.00 78.00 O
372
+ ATOM 371 CG ASP A 47 0.281 -0.075 -13.898 1.00 78.00 C
373
+ ATOM 372 OD1 ASP A 47 1.022 -0.381 -12.938 1.00 78.00 O
374
+ ATOM 373 OD2 ASP A 47 0.573 -0.341 -15.086 1.00 78.00 O
375
+ ATOM 374 N GLU A 48 -1.057 3.814 -14.773 1.00 82.38 N
376
+ ATOM 375 CA GLU A 48 -0.667 4.738 -15.828 1.00 82.38 C
377
+ ATOM 376 C GLU A 48 0.257 5.832 -15.305 1.00 82.38 C
378
+ ATOM 377 CB GLU A 48 -1.903 5.363 -16.484 1.00 82.38 C
379
+ ATOM 378 O GLU A 48 1.210 6.227 -15.977 1.00 82.38 O
380
+ ATOM 379 CG GLU A 48 -2.838 4.352 -17.125 1.00 82.38 C
381
+ ATOM 380 CD GLU A 48 -4.090 4.980 -17.719 1.00 82.38 C
382
+ ATOM 381 OE1 GLU A 48 -4.125 5.223 -18.953 1.00 82.38 O
383
+ ATOM 382 OE2 GLU A 48 -5.043 5.234 -16.953 1.00 82.38 O
384
+ ATOM 383 N ILE A 49 0.078 6.121 -14.086 1.00 80.69 N
385
+ ATOM 384 CA ILE A 49 0.891 7.195 -13.523 1.00 80.69 C
386
+ ATOM 385 C ILE A 49 1.566 6.715 -12.242 1.00 80.69 C
387
+ ATOM 386 CB ILE A 49 0.045 8.453 -13.250 1.00 80.69 C
388
+ ATOM 387 O ILE A 49 2.191 7.504 -11.531 1.00 80.69 O
389
+ ATOM 388 CG1 ILE A 49 -1.123 8.117 -12.312 1.00 80.69 C
390
+ ATOM 389 CG2 ILE A 49 -0.461 9.070 -14.555 1.00 80.69 C
391
+ ATOM 390 CD1 ILE A 49 -1.854 9.344 -11.773 1.00 80.69 C
392
+ ATOM 391 N LYS A 50 1.430 5.324 -11.969 1.00 80.38 N
393
+ ATOM 392 CA LYS A 50 2.057 4.668 -10.820 1.00 80.38 C
394
+ ATOM 393 C LYS A 50 1.704 5.379 -9.523 1.00 80.38 C
395
+ ATOM 394 CB LYS A 50 3.576 4.621 -11.000 1.00 80.38 C
396
+ ATOM 395 O LYS A 50 2.590 5.727 -8.734 1.00 80.38 O
397
+ ATOM 396 CG LYS A 50 4.027 3.926 -12.273 1.00 80.38 C
398
+ ATOM 397 CD LYS A 50 3.730 2.432 -12.234 1.00 80.38 C
399
+ ATOM 398 CE LYS A 50 4.270 1.720 -13.469 1.00 80.38 C
400
+ ATOM 399 NZ LYS A 50 3.814 0.299 -13.531 1.00 80.38 N
401
+ ATOM 400 N THR A 51 0.390 5.664 -9.297 1.00 79.00 N
402
+ ATOM 401 CA THR A 51 -0.142 6.383 -8.141 1.00 79.00 C
403
+ ATOM 402 C THR A 51 -1.094 5.492 -7.344 1.00 79.00 C
404
+ ATOM 403 CB THR A 51 -0.873 7.668 -8.570 1.00 79.00 C
405
+ ATOM 404 O THR A 51 -1.977 4.852 -7.914 1.00 79.00 O
406
+ ATOM 405 CG2 THR A 51 -1.377 8.445 -7.355 1.00 79.00 C
407
+ ATOM 406 OG1 THR A 51 0.028 8.500 -9.312 1.00 79.00 O
408
+ ATOM 407 N PHE A 52 -0.833 5.457 -5.969 1.00 77.56 N
409
+ ATOM 408 CA PHE A 52 -1.728 4.766 -5.051 1.00 77.56 C
410
+ ATOM 409 C PHE A 52 -2.613 5.758 -4.309 1.00 77.56 C
411
+ ATOM 410 CB PHE A 52 -0.927 3.926 -4.047 1.00 77.56 C
412
+ ATOM 411 O PHE A 52 -2.117 6.711 -3.705 1.00 77.56 O
413
+ ATOM 412 CG PHE A 52 -0.354 2.664 -4.637 1.00 77.56 C
414
+ ATOM 413 CD1 PHE A 52 -1.098 1.490 -4.656 1.00 77.56 C
415
+ ATOM 414 CD2 PHE A 52 0.928 2.652 -5.168 1.00 77.56 C
416
+ ATOM 415 CE1 PHE A 52 -0.571 0.321 -5.195 1.00 77.56 C
417
+ ATOM 416 CE2 PHE A 52 1.462 1.486 -5.711 1.00 77.56 C
418
+ ATOM 417 CZ PHE A 52 0.711 0.322 -5.723 1.00 77.56 C
419
+ ATOM 418 N THR A 53 -3.932 5.570 -4.438 1.00 77.75 N
420
+ ATOM 419 CA THR A 53 -4.883 6.449 -3.764 1.00 77.75 C
421
+ ATOM 420 C THR A 53 -5.711 5.668 -2.748 1.00 77.75 C
422
+ ATOM 421 CB THR A 53 -5.820 7.137 -4.773 1.00 77.75 C
423
+ ATOM 422 O THR A 53 -6.188 4.570 -3.037 1.00 77.75 O
424
+ ATOM 423 CG2 THR A 53 -6.738 8.133 -4.082 1.00 77.75 C
425
+ ATOM 424 OG1 THR A 53 -5.031 7.828 -5.754 1.00 77.75 O
426
+ ATOM 425 N VAL A 54 -5.703 6.246 -1.572 1.00 78.94 N
427
+ ATOM 426 CA VAL A 54 -6.547 5.664 -0.535 1.00 78.94 C
428
+ ATOM 427 C VAL A 54 -7.566 6.695 -0.056 1.00 78.94 C
429
+ ATOM 428 CB VAL A 54 -5.707 5.152 0.657 1.00 78.94 C
430
+ ATOM 429 O VAL A 54 -7.199 7.809 0.324 1.00 78.94 O
431
+ ATOM 430 CG1 VAL A 54 -6.605 4.523 1.720 1.00 78.94 C
432
+ ATOM 431 CG2 VAL A 54 -4.660 4.148 0.179 1.00 78.94 C
433
+ ATOM 432 N THR A 55 -8.867 6.316 -0.226 1.00 75.69 N
434
+ ATOM 433 CA THR A 55 -9.930 7.227 0.184 1.00 75.69 C
435
+ ATOM 434 C THR A 55 -10.734 6.633 1.339 1.00 75.69 C
436
+ ATOM 435 CB THR A 55 -10.875 7.547 -0.989 1.00 75.69 C
437
+ ATOM 436 O THR A 55 -11.133 5.469 1.290 1.00 75.69 O
438
+ ATOM 437 CG2 THR A 55 -11.867 8.641 -0.612 1.00 75.69 C
439
+ ATOM 438 OG1 THR A 55 -10.102 7.984 -2.111 1.00 75.69 O
440
+ ATOM 439 N GLU A 56 -10.703 7.312 2.590 1.00 69.62 N
441
+ ATOM 440 CA GLU A 56 -11.586 6.883 3.674 1.00 69.62 C
442
+ ATOM 441 C GLU A 56 -13.055 7.078 3.305 1.00 69.62 C
443
+ ATOM 442 CB GLU A 56 -11.258 7.641 4.965 1.00 69.62 C
444
+ ATOM 443 O GLU A 56 -13.398 8.023 2.598 1.00 69.62 O
445
+ ATOM 444 CG GLU A 56 -10.211 6.961 5.832 1.00 69.62 C
446
+ ATOM 445 CD GLU A 56 -10.000 7.652 7.168 1.00 69.62 C
447
+ ATOM 446 OE1 GLU A 56 -10.375 7.074 8.219 1.00 69.62 O
448
+ ATOM 447 OE2 GLU A 56 -9.461 8.781 7.172 1.00 69.62 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_006_alphafold2_ptm_model_2_seed_000_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_006_alphafold2_ptm_model_2_seed_000.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 71.89107142857142,
6
+ "mean_plddt_core": 77.30727272727273,
7
+ "mean_plddt_switch_3A": 70.877,
8
+ "mean_plddt_switch_2A": 71.42476190476191,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.960156060879053,
12
+ "rmsd_switch_3A": 8.727992276134076,
13
+ "rmsd_switch_2A": 9.046093771483761,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39349,
18
+ "tmalign_tm2": 0.39349,
19
+ "tmalign_aligned_len": 38,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.719492530426584,
25
+ "rmsd_switch_3A": 2.0448683003776305,
26
+ "rmsd_switch_2A": 2.0780709793382877,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.68352,
31
+ "tmalign_tm2": 0.68352,
32
+ "tmalign_aligned_len": 55,
33
+ "hit_primary": true,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_007_alphafold2_ptm_model_1_seed_003.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -19.125 5.422 -1.235 1.00 45.41 N
3
+ ATOM 2 CA THR A 1 -17.984 6.293 -1.514 1.00 45.41 C
4
+ ATOM 3 C THR A 1 -16.734 5.473 -1.779 1.00 45.41 C
5
+ ATOM 4 CB THR A 1 -17.734 7.266 -0.349 1.00 45.41 C
6
+ ATOM 5 O THR A 1 -16.406 4.559 -1.019 1.00 45.41 O
7
+ ATOM 6 CG2 THR A 1 -17.109 8.570 -0.846 1.00 45.41 C
8
+ ATOM 7 OG1 THR A 1 -18.984 7.562 0.302 1.00 45.41 O
9
+ ATOM 8 N THR A 2 -16.406 5.160 -2.957 1.00 44.34 N
10
+ ATOM 9 CA THR A 2 -15.289 4.379 -3.457 1.00 44.34 C
11
+ ATOM 10 C THR A 2 -13.984 5.160 -3.318 1.00 44.34 C
12
+ ATOM 11 CB THR A 2 -15.492 3.977 -4.930 1.00 44.34 C
13
+ ATOM 12 O THR A 2 -13.891 6.309 -3.758 1.00 44.34 O
14
+ ATOM 13 CG2 THR A 2 -14.539 2.861 -5.336 1.00 44.34 C
15
+ ATOM 14 OG1 THR A 2 -16.844 3.525 -5.109 1.00 44.34 O
16
+ ATOM 15 N TYR A 3 -13.234 4.965 -2.240 1.00 46.31 N
17
+ ATOM 16 CA TYR A 3 -11.945 5.594 -2.002 1.00 46.31 C
18
+ ATOM 17 C TYR A 3 -10.812 4.770 -2.611 1.00 46.31 C
19
+ ATOM 18 CB TYR A 3 -11.703 5.781 -0.501 1.00 46.31 C
20
+ ATOM 19 O TYR A 3 -10.875 3.539 -2.625 1.00 46.31 O
21
+ ATOM 20 CG TYR A 3 -12.664 6.742 0.153 1.00 46.31 C
22
+ ATOM 21 CD1 TYR A 3 -12.391 8.109 0.199 1.00 46.31 C
23
+ ATOM 22 CD2 TYR A 3 -13.844 6.289 0.729 1.00 46.31 C
24
+ ATOM 23 CE1 TYR A 3 -13.273 9.000 0.804 1.00 46.31 C
25
+ ATOM 24 CE2 TYR A 3 -14.734 7.168 1.335 1.00 46.31 C
26
+ ATOM 25 OH TYR A 3 -15.320 9.398 1.967 1.00 46.31 O
27
+ ATOM 26 CZ TYR A 3 -14.445 8.516 1.367 1.00 46.31 C
28
+ ATOM 27 N LYS A 4 -10.188 5.391 -3.611 1.00 51.75 N
29
+ ATOM 28 CA LYS A 4 -8.984 4.832 -4.215 1.00 51.75 C
30
+ ATOM 29 C LYS A 4 -7.734 5.305 -3.482 1.00 51.75 C
31
+ ATOM 30 CB LYS A 4 -8.898 5.215 -5.695 1.00 51.75 C
32
+ ATOM 31 O LYS A 4 -7.551 6.504 -3.260 1.00 51.75 O
33
+ ATOM 32 CG LYS A 4 -7.832 4.457 -6.469 1.00 51.75 C
34
+ ATOM 33 CD LYS A 4 -7.863 4.805 -7.953 1.00 51.75 C
35
+ ATOM 34 CE LYS A 4 -6.754 4.094 -8.719 1.00 51.75 C
36
+ ATOM 35 NZ LYS A 4 -6.762 4.453 -10.164 1.00 51.75 N
37
+ ATOM 36 N LEU A 5 -7.176 4.297 -2.635 1.00 56.47 N
38
+ ATOM 37 CA LEU A 5 -5.906 4.598 -1.981 1.00 56.47 C
39
+ ATOM 38 C LEU A 5 -4.734 4.156 -2.850 1.00 56.47 C
40
+ ATOM 39 CB LEU A 5 -5.832 3.910 -0.615 1.00 56.47 C
41
+ ATOM 40 O LEU A 5 -4.656 2.996 -3.260 1.00 56.47 O
42
+ ATOM 41 CG LEU A 5 -4.707 4.371 0.313 1.00 56.47 C
43
+ ATOM 42 CD1 LEU A 5 -5.086 5.684 0.995 1.00 56.47 C
44
+ ATOM 43 CD2 LEU A 5 -4.395 3.297 1.348 1.00 56.47 C
45
+ ATOM 44 N ILE A 6 -4.129 5.180 -3.475 1.00 61.62 N
46
+ ATOM 45 CA ILE A 6 -2.943 4.953 -4.297 1.00 61.62 C
47
+ ATOM 46 C ILE A 6 -1.686 5.238 -3.480 1.00 61.62 C
48
+ ATOM 47 CB ILE A 6 -2.967 5.828 -5.570 1.00 61.62 C
49
+ ATOM 48 O ILE A 6 -1.526 6.336 -2.939 1.00 61.62 O
50
+ ATOM 49 CG1 ILE A 6 -4.238 5.555 -6.387 1.00 61.62 C
51
+ ATOM 50 CG2 ILE A 6 -1.712 5.582 -6.418 1.00 61.62 C
52
+ ATOM 51 CD1 ILE A 6 -4.422 6.480 -7.578 1.00 61.62 C
53
+ ATOM 52 N LEU A 7 -0.935 4.121 -3.086 1.00 63.78 N
54
+ ATOM 53 CA LEU A 7 0.298 4.297 -2.326 1.00 63.78 C
55
+ ATOM 54 C LEU A 7 1.514 4.258 -3.244 1.00 63.78 C
56
+ ATOM 55 CB LEU A 7 0.423 3.213 -1.250 1.00 63.78 C
57
+ ATOM 56 O LEU A 7 1.683 3.312 -4.020 1.00 63.78 O
58
+ ATOM 57 CG LEU A 7 -0.531 3.326 -0.060 1.00 63.78 C
59
+ ATOM 58 CD1 LEU A 7 -0.711 1.966 0.606 1.00 63.78 C
60
+ ATOM 59 CD2 LEU A 7 -0.017 4.355 0.942 1.00 63.78 C
61
+ ATOM 60 N ASN A 8 2.057 5.449 -3.469 1.00 62.50 N
62
+ ATOM 61 CA ASN A 8 3.287 5.578 -4.242 1.00 62.50 C
63
+ ATOM 62 C ASN A 8 4.504 5.148 -3.434 1.00 62.50 C
64
+ ATOM 63 CB ASN A 8 3.461 7.016 -4.738 1.00 62.50 C
65
+ ATOM 64 O ASN A 8 4.777 5.703 -2.367 1.00 62.50 O
66
+ ATOM 65 CG ASN A 8 4.531 7.141 -5.809 1.00 62.50 C
67
+ ATOM 66 ND2 ASN A 8 4.426 8.172 -6.633 1.00 62.50 N
68
+ ATOM 67 OD1 ASN A 8 5.441 6.312 -5.891 1.00 62.50 O
69
+ ATOM 68 N LEU A 9 5.086 4.121 -3.697 1.00 58.34 N
70
+ ATOM 69 CA LEU A 9 6.223 3.492 -3.037 1.00 58.34 C
71
+ ATOM 70 C LEU A 9 7.453 4.391 -3.100 1.00 58.34 C
72
+ ATOM 71 CB LEU A 9 6.531 2.137 -3.680 1.00 58.34 C
73
+ ATOM 72 O LEU A 9 8.398 4.211 -2.326 1.00 58.34 O
74
+ ATOM 73 CG LEU A 9 5.484 1.039 -3.484 1.00 58.34 C
75
+ ATOM 74 CD1 LEU A 9 5.816 -0.168 -4.355 1.00 58.34 C
76
+ ATOM 75 CD2 LEU A 9 5.398 0.636 -2.016 1.00 58.34 C
77
+ ATOM 76 N LYS A 10 7.430 5.391 -3.947 1.00 56.97 N
78
+ ATOM 77 CA LYS A 10 8.492 6.391 -4.039 1.00 56.97 C
79
+ ATOM 78 C LYS A 10 8.430 7.367 -2.867 1.00 56.97 C
80
+ ATOM 79 CB LYS A 10 8.398 7.152 -5.359 1.00 56.97 C
81
+ ATOM 80 O LYS A 10 9.461 7.879 -2.424 1.00 56.97 O
82
+ ATOM 81 CG LYS A 10 9.109 6.469 -6.520 1.00 56.97 C
83
+ ATOM 82 CD LYS A 10 9.164 7.367 -7.750 1.00 56.97 C
84
+ ATOM 83 CE LYS A 10 9.820 6.664 -8.930 1.00 56.97 C
85
+ ATOM 84 NZ LYS A 10 9.930 7.559 -10.117 1.00 56.97 N
86
+ ATOM 85 N GLN A 11 7.266 7.586 -2.285 1.00 58.59 N
87
+ ATOM 86 CA GLN A 11 7.027 8.469 -1.146 1.00 58.59 C
88
+ ATOM 87 C GLN A 11 7.129 7.699 0.170 1.00 58.59 C
89
+ ATOM 88 CB GLN A 11 5.652 9.133 -1.261 1.00 58.59 C
90
+ ATOM 89 O GLN A 11 7.148 8.305 1.245 1.00 58.59 O
91
+ ATOM 90 CG GLN A 11 5.547 10.133 -2.404 1.00 58.59 C
92
+ ATOM 91 CD GLN A 11 4.297 10.984 -2.320 1.00 58.59 C
93
+ ATOM 92 NE2 GLN A 11 4.434 12.266 -2.654 1.00 58.59 N
94
+ ATOM 93 OE1 GLN A 11 3.221 10.508 -1.957 1.00 58.59 O
95
+ ATOM 94 N ALA A 12 7.328 6.328 0.114 1.00 62.38 N
96
+ ATOM 95 CA ALA A 12 7.621 5.438 1.234 1.00 62.38 C
97
+ ATOM 96 C ALA A 12 9.102 5.492 1.607 1.00 62.38 C
98
+ ATOM 97 CB ALA A 12 7.211 4.008 0.898 1.00 62.38 C
99
+ ATOM 98 O ALA A 12 9.938 5.875 0.789 1.00 62.38 O
100
+ ATOM 99 N LYS A 13 9.383 5.805 2.885 1.00 61.84 N
101
+ ATOM 100 CA LYS A 13 10.758 5.902 3.363 1.00 61.84 C
102
+ ATOM 101 C LYS A 13 11.672 4.930 2.621 1.00 61.84 C
103
+ ATOM 102 CB LYS A 13 10.820 5.637 4.867 1.00 61.84 C
104
+ ATOM 103 O LYS A 13 11.258 3.812 2.295 1.00 61.84 O
105
+ ATOM 104 CG LYS A 13 10.234 6.754 5.719 1.00 61.84 C
106
+ ATOM 105 CD LYS A 13 10.594 6.582 7.191 1.00 61.84 C
107
+ ATOM 106 CE LYS A 13 10.008 7.699 8.039 1.00 61.84 C
108
+ ATOM 107 NZ LYS A 13 10.398 7.566 9.477 1.00 61.84 N
109
+ ATOM 108 N GLU A 14 12.750 5.422 1.973 1.00 54.69 N
110
+ ATOM 109 CA GLU A 14 13.781 4.719 1.214 1.00 54.69 C
111
+ ATOM 110 C GLU A 14 14.094 3.359 1.831 1.00 54.69 C
112
+ ATOM 111 CB GLU A 14 15.055 5.562 1.133 1.00 54.69 C
113
+ ATOM 112 O GLU A 14 14.305 2.379 1.113 1.00 54.69 O
114
+ ATOM 113 CG GLU A 14 15.164 6.391 -0.141 1.00 54.69 C
115
+ ATOM 114 CD GLU A 14 16.438 7.211 -0.214 1.00 54.69 C
116
+ ATOM 115 OE1 GLU A 14 16.656 7.906 -1.233 1.00 54.69 O
117
+ ATOM 116 OE2 GLU A 14 17.234 7.156 0.754 1.00 54.69 O
118
+ ATOM 117 N GLU A 15 14.047 3.199 3.160 1.00 56.75 N
119
+ ATOM 118 CA GLU A 15 14.266 1.958 3.895 1.00 56.75 C
120
+ ATOM 119 C GLU A 15 13.109 0.986 3.703 1.00 56.75 C
121
+ ATOM 120 CB GLU A 15 14.477 2.244 5.383 1.00 56.75 C
122
+ ATOM 121 O GLU A 15 13.312 -0.229 3.643 1.00 56.75 O
123
+ ATOM 122 CG GLU A 15 15.883 2.705 5.730 1.00 56.75 C
124
+ ATOM 123 CD GLU A 15 15.945 3.539 7.000 1.00 56.75 C
125
+ ATOM 124 OE1 GLU A 15 17.047 3.732 7.547 1.00 56.75 O
126
+ ATOM 125 OE2 GLU A 15 14.875 4.004 7.453 1.00 56.75 O
127
+ ATOM 126 N ALA A 16 11.922 1.404 3.525 1.00 60.16 N
128
+ ATOM 127 CA ALA A 16 10.688 0.652 3.324 1.00 60.16 C
129
+ ATOM 128 C ALA A 16 10.539 0.227 1.865 1.00 60.16 C
130
+ ATOM 129 CB ALA A 16 9.484 1.479 3.762 1.00 60.16 C
131
+ ATOM 130 O ALA A 16 10.031 -0.860 1.578 1.00 60.16 O
132
+ ATOM 131 N ILE A 17 11.148 0.964 0.896 1.00 57.34 N
133
+ ATOM 132 CA ILE A 17 11.156 0.708 -0.541 1.00 57.34 C
134
+ ATOM 133 C ILE A 17 12.133 -0.419 -0.862 1.00 57.34 C
135
+ ATOM 134 CB ILE A 17 11.516 1.979 -1.340 1.00 57.34 C
136
+ ATOM 135 O ILE A 17 11.852 -1.269 -1.711 1.00 57.34 O
137
+ ATOM 136 CG1 ILE A 17 10.469 3.072 -1.112 1.00 57.34 C
138
+ ATOM 137 CG2 ILE A 17 11.664 1.658 -2.830 1.00 57.34 C
139
+ ATOM 138 CD1 ILE A 17 10.844 4.422 -1.711 1.00 57.34 C
140
+ ATOM 139 N LYS A 18 13.258 -0.557 -0.171 1.00 56.50 N
141
+ ATOM 140 CA LYS A 18 14.250 -1.626 -0.278 1.00 56.50 C
142
+ ATOM 141 C LYS A 18 13.672 -2.959 0.188 1.00 56.50 C
143
+ ATOM 142 CB LYS A 18 15.500 -1.286 0.534 1.00 56.50 C
144
+ ATOM 143 O LYS A 18 13.953 -4.004 -0.397 1.00 56.50 O
145
+ ATOM 144 CG LYS A 18 16.516 -0.441 -0.220 1.00 56.50 C
146
+ ATOM 145 CD LYS A 18 17.781 -0.216 0.604 1.00 56.50 C
147
+ ATOM 146 CE LYS A 18 18.750 0.708 -0.109 1.00 56.50 C
148
+ ATOM 147 NZ LYS A 18 19.984 0.943 0.702 1.00 56.50 N
149
+ ATOM 148 N GLU A 19 12.758 -2.914 1.122 1.00 60.53 N
150
+ ATOM 149 CA GLU A 19 12.070 -4.070 1.686 1.00 60.53 C
151
+ ATOM 150 C GLU A 19 10.852 -4.449 0.847 1.00 60.53 C
152
+ ATOM 151 CB GLU A 19 11.648 -3.793 3.131 1.00 60.53 C
153
+ ATOM 152 O GLU A 19 10.445 -5.613 0.824 1.00 60.53 O
154
+ ATOM 153 CG GLU A 19 12.789 -3.893 4.133 1.00 60.53 C
155
+ ATOM 154 CD GLU A 19 12.312 -3.900 5.578 1.00 60.53 C
156
+ ATOM 155 OE1 GLU A 19 13.086 -4.336 6.469 1.00 60.53 O
157
+ ATOM 156 OE2 GLU A 19 11.164 -3.467 5.824 1.00 60.53 O
158
+ ATOM 157 N LEU A 20 10.375 -3.545 -0.011 1.00 62.56 N
159
+ ATOM 158 CA LEU A 20 9.188 -3.691 -0.848 1.00 62.56 C
160
+ ATOM 159 C LEU A 20 9.570 -4.156 -2.250 1.00 62.56 C
161
+ ATOM 160 CB LEU A 20 8.422 -2.369 -0.928 1.00 62.56 C
162
+ ATOM 161 O LEU A 20 8.742 -4.133 -3.162 1.00 62.56 O
163
+ ATOM 162 CG LEU A 20 7.730 -1.909 0.356 1.00 62.56 C
164
+ ATOM 163 CD1 LEU A 20 7.277 -0.459 0.224 1.00 62.56 C
165
+ ATOM 164 CD2 LEU A 20 6.547 -2.816 0.680 1.00 62.56 C
166
+ ATOM 165 N VAL A 21 10.766 -4.559 -2.516 1.00 65.12 N
167
+ ATOM 166 CA VAL A 21 11.320 -5.070 -3.764 1.00 65.12 C
168
+ ATOM 167 C VAL A 21 10.695 -6.422 -4.094 1.00 65.12 C
169
+ ATOM 168 CB VAL A 21 12.859 -5.195 -3.689 1.00 65.12 C
170
+ ATOM 169 O VAL A 21 10.523 -6.762 -5.266 1.00 65.12 O
171
+ ATOM 170 CG1 VAL A 21 13.516 -4.469 -4.859 1.00 65.12 C
172
+ ATOM 171 CG2 VAL A 21 13.375 -4.652 -2.357 1.00 65.12 C
173
+ ATOM 172 N ASP A 22 10.031 -7.055 -3.137 1.00 70.94 N
174
+ ATOM 173 CA ASP A 22 9.344 -8.320 -3.361 1.00 70.94 C
175
+ ATOM 174 C ASP A 22 7.836 -8.172 -3.152 1.00 70.94 C
176
+ ATOM 175 CB ASP A 22 9.891 -9.406 -2.434 1.00 70.94 C
177
+ ATOM 176 O ASP A 22 7.395 -7.340 -2.355 1.00 70.94 O
178
+ ATOM 177 CG ASP A 22 9.609 -9.133 -0.968 1.00 70.94 C
179
+ ATOM 178 OD1 ASP A 22 8.570 -9.602 -0.449 1.00 70.94 O
180
+ ATOM 179 OD2 ASP A 22 10.430 -8.445 -0.325 1.00 70.94 O
181
+ ATOM 180 N ALA A 23 7.043 -8.688 -4.020 1.00 65.50 N
182
+ ATOM 181 CA ALA A 23 5.586 -8.648 -4.035 1.00 65.50 C
183
+ ATOM 182 C ALA A 23 5.008 -9.008 -2.670 1.00 65.50 C
184
+ ATOM 183 CB ALA A 23 5.039 -9.586 -5.105 1.00 65.50 C
185
+ ATOM 184 O ALA A 23 4.023 -8.414 -2.227 1.00 65.50 O
186
+ ATOM 185 N GLY A 24 5.629 -9.898 -1.971 1.00 72.50 N
187
+ ATOM 186 CA GLY A 24 5.207 -10.336 -0.650 1.00 72.50 C
188
+ ATOM 187 C GLY A 24 5.406 -9.281 0.421 1.00 72.50 C
189
+ ATOM 188 O GLY A 24 4.527 -9.062 1.258 1.00 72.50 O
190
+ ATOM 189 N THR A 25 6.488 -8.562 0.380 1.00 73.19 N
191
+ ATOM 190 CA THR A 25 6.832 -7.488 1.304 1.00 73.19 C
192
+ ATOM 191 C THR A 25 6.035 -6.227 0.986 1.00 73.19 C
193
+ ATOM 192 CB THR A 25 8.336 -7.172 1.258 1.00 73.19 C
194
+ ATOM 193 O THR A 25 5.605 -5.512 1.894 1.00 73.19 O
195
+ ATOM 194 CG2 THR A 25 8.727 -6.188 2.357 1.00 73.19 C
196
+ ATOM 195 OG1 THR A 25 9.078 -8.383 1.432 1.00 73.19 O
197
+ ATOM 196 N ALA A 26 5.793 -5.973 -0.202 1.00 70.44 N
198
+ ATOM 197 CA ALA A 26 4.984 -4.852 -0.670 1.00 70.44 C
199
+ ATOM 198 C ALA A 26 3.533 -4.996 -0.227 1.00 70.44 C
200
+ ATOM 199 CB ALA A 26 5.066 -4.734 -2.191 1.00 70.44 C
201
+ ATOM 200 O ALA A 26 2.914 -4.031 0.225 1.00 70.44 O
202
+ ATOM 201 N GLU A 27 3.025 -6.152 -0.320 1.00 71.31 N
203
+ ATOM 202 CA GLU A 27 1.662 -6.453 0.106 1.00 71.31 C
204
+ ATOM 203 C GLU A 27 1.501 -6.266 1.612 1.00 71.31 C
205
+ ATOM 204 CB GLU A 27 1.277 -7.879 -0.293 1.00 71.31 C
206
+ ATOM 205 O GLU A 27 0.508 -5.699 2.070 1.00 71.31 O
207
+ ATOM 206 CG GLU A 27 -0.181 -8.219 -0.027 1.00 71.31 C
208
+ ATOM 207 CD GLU A 27 -0.570 -9.609 -0.505 1.00 71.31 C
209
+ ATOM 208 OE1 GLU A 27 -1.664 -10.094 -0.136 1.00 71.31 O
210
+ ATOM 209 OE2 GLU A 27 0.226 -10.219 -1.254 1.00 71.31 O
211
+ ATOM 210 N LYS A 28 2.406 -6.734 2.441 1.00 77.44 N
212
+ ATOM 211 CA LYS A 28 2.379 -6.586 3.895 1.00 77.44 C
213
+ ATOM 212 C LYS A 28 2.418 -5.113 4.297 1.00 77.44 C
214
+ ATOM 213 CB LYS A 28 3.551 -7.336 4.531 1.00 77.44 C
215
+ ATOM 214 O LYS A 28 1.692 -4.695 5.199 1.00 77.44 O
216
+ ATOM 215 CG LYS A 28 3.383 -8.844 4.551 1.00 77.44 C
217
+ ATOM 216 CD LYS A 28 4.543 -9.531 5.270 1.00 77.44 C
218
+ ATOM 217 CE LYS A 28 4.371 -11.039 5.293 1.00 77.44 C
219
+ ATOM 218 NZ LYS A 28 5.527 -11.719 5.957 1.00 77.44 N
220
+ ATOM 219 N TYR A 29 3.320 -4.371 3.701 1.00 74.62 N
221
+ ATOM 220 CA TYR A 29 3.473 -2.945 3.959 1.00 74.62 C
222
+ ATOM 221 C TYR A 29 2.211 -2.184 3.570 1.00 74.62 C
223
+ ATOM 222 CB TYR A 29 4.676 -2.387 3.195 1.00 74.62 C
224
+ ATOM 223 O TYR A 29 1.757 -1.307 4.309 1.00 74.62 O
225
+ ATOM 224 CG TYR A 29 5.055 -0.981 3.600 1.00 74.62 C
226
+ ATOM 225 CD1 TYR A 29 4.625 0.116 2.855 1.00 74.62 C
227
+ ATOM 226 CD2 TYR A 29 5.836 -0.749 4.723 1.00 74.62 C
228
+ ATOM 227 CE1 TYR A 29 4.973 1.413 3.223 1.00 74.62 C
229
+ ATOM 228 CE2 TYR A 29 6.188 0.543 5.102 1.00 74.62 C
230
+ ATOM 229 OH TYR A 29 6.098 2.896 4.715 1.00 74.62 O
231
+ ATOM 230 CZ TYR A 29 5.750 1.616 4.344 1.00 74.62 C
232
+ ATOM 231 N PHE A 30 1.721 -2.508 2.549 1.00 71.06 N
233
+ ATOM 232 CA PHE A 30 0.499 -1.894 2.045 1.00 71.06 C
234
+ ATOM 233 C PHE A 30 -0.676 -2.188 2.971 1.00 71.06 C
235
+ ATOM 234 CB PHE A 30 0.190 -2.393 0.630 1.00 71.06 C
236
+ ATOM 235 O PHE A 30 -1.479 -1.298 3.262 1.00 71.06 O
237
+ ATOM 236 CG PHE A 30 0.983 -1.700 -0.445 1.00 71.06 C
238
+ ATOM 237 CD1 PHE A 30 0.634 -0.427 -0.875 1.00 71.06 C
239
+ ATOM 238 CD2 PHE A 30 2.080 -2.324 -1.025 1.00 71.06 C
240
+ ATOM 239 CE1 PHE A 30 1.367 0.217 -1.870 1.00 71.06 C
241
+ ATOM 240 CE2 PHE A 30 2.816 -1.688 -2.020 1.00 71.06 C
242
+ ATOM 241 CZ PHE A 30 2.459 -0.418 -2.441 1.00 71.06 C
243
+ ATOM 242 N LYS A 31 -0.832 -3.348 3.477 1.00 73.44 N
244
+ ATOM 243 CA LYS A 31 -1.867 -3.744 4.426 1.00 73.44 C
245
+ ATOM 244 C LYS A 31 -1.710 -3.004 5.754 1.00 73.44 C
246
+ ATOM 245 CB LYS A 31 -1.830 -5.254 4.664 1.00 73.44 C
247
+ ATOM 246 O LYS A 31 -2.701 -2.643 6.391 1.00 73.44 O
248
+ ATOM 247 CG LYS A 31 -2.463 -6.070 3.545 1.00 73.44 C
249
+ ATOM 248 CD LYS A 31 -2.490 -7.555 3.885 1.00 73.44 C
250
+ ATOM 249 CE LYS A 31 -3.123 -8.375 2.766 1.00 73.44 C
251
+ ATOM 250 NZ LYS A 31 -3.137 -9.828 3.086 1.00 73.44 N
252
+ ATOM 251 N LEU A 32 -0.453 -2.793 6.090 1.00 76.75 N
253
+ ATOM 252 CA LEU A 32 -0.152 -2.053 7.312 1.00 76.75 C
254
+ ATOM 253 C LEU A 32 -0.642 -0.612 7.207 1.00 76.75 C
255
+ ATOM 254 CB LEU A 32 1.353 -2.072 7.594 1.00 76.75 C
256
+ ATOM 255 O LEU A 32 -1.250 -0.089 8.141 1.00 76.75 O
257
+ ATOM 256 CG LEU A 32 1.779 -1.725 9.023 1.00 76.75 C
258
+ ATOM 257 CD1 LEU A 32 2.586 -2.869 9.625 1.00 76.75 C
259
+ ATOM 258 CD2 LEU A 32 2.584 -0.430 9.039 1.00 76.75 C
260
+ ATOM 259 N ILE A 33 -0.333 0.029 6.121 1.00 73.88 N
261
+ ATOM 260 CA ILE A 33 -0.714 1.413 5.867 1.00 73.88 C
262
+ ATOM 261 C ILE A 33 -2.232 1.520 5.758 1.00 73.88 C
263
+ ATOM 262 CB ILE A 33 -0.046 1.955 4.582 1.00 73.88 C
264
+ ATOM 263 O ILE A 33 -2.838 2.447 6.301 1.00 73.88 O
265
+ ATOM 264 CG1 ILE A 33 1.478 1.991 4.746 1.00 73.88 C
266
+ ATOM 265 CG2 ILE A 33 -0.592 3.344 4.234 1.00 73.88 C
267
+ ATOM 266 CD1 ILE A 33 2.225 2.447 3.502 1.00 73.88 C
268
+ ATOM 267 N ALA A 34 -2.799 0.620 5.012 1.00 70.94 N
269
+ ATOM 268 CA ALA A 34 -4.250 0.555 4.848 1.00 70.94 C
270
+ ATOM 269 C ALA A 34 -4.945 0.364 6.191 1.00 70.94 C
271
+ ATOM 270 CB ALA A 34 -4.625 -0.574 3.891 1.00 70.94 C
272
+ ATOM 271 O ALA A 34 -5.957 1.015 6.473 1.00 70.94 O
273
+ ATOM 272 N ASN A 35 -4.453 -0.537 6.988 1.00 75.50 N
274
+ ATOM 273 CA ASN A 35 -4.984 -0.772 8.328 1.00 75.50 C
275
+ ATOM 274 C ASN A 35 -4.848 0.465 9.211 1.00 75.50 C
276
+ ATOM 275 CB ASN A 35 -4.289 -1.970 8.977 1.00 75.50 C
277
+ ATOM 276 O ASN A 35 -5.730 0.758 10.016 1.00 75.50 O
278
+ ATOM 277 CG ASN A 35 -4.781 -3.297 8.438 1.00 75.50 C
279
+ ATOM 278 ND2 ASN A 35 -4.016 -4.355 8.672 1.00 75.50 N
280
+ ATOM 279 OD1 ASN A 35 -5.840 -3.369 7.805 1.00 75.50 O
281
+ ATOM 280 N ALA A 36 -3.746 1.154 9.094 1.00 79.25 N
282
+ ATOM 281 CA ALA A 36 -3.498 2.383 9.844 1.00 79.25 C
283
+ ATOM 282 C ALA A 36 -4.492 3.473 9.461 1.00 79.25 C
284
+ ATOM 283 CB ALA A 36 -2.066 2.865 9.617 1.00 79.25 C
285
+ ATOM 284 O ALA A 36 -4.867 4.305 10.289 1.00 79.25 O
286
+ ATOM 285 N LYS A 37 -4.914 3.375 8.281 1.00 71.00 N
287
+ ATOM 286 CA LYS A 37 -5.816 4.395 7.750 1.00 71.00 C
288
+ ATOM 287 C LYS A 37 -7.270 3.930 7.816 1.00 71.00 C
289
+ ATOM 288 CB LYS A 37 -5.445 4.746 6.309 1.00 71.00 C
290
+ ATOM 289 O LYS A 37 -8.172 4.621 7.332 1.00 71.00 O
291
+ ATOM 290 CG LYS A 37 -4.074 5.387 6.164 1.00 71.00 C
292
+ ATOM 291 CD LYS A 37 -4.086 6.844 6.617 1.00 71.00 C
293
+ ATOM 292 CE LYS A 37 -2.754 7.527 6.340 1.00 71.00 C
294
+ ATOM 293 NZ LYS A 37 -2.684 8.875 6.973 1.00 71.00 N
295
+ ATOM 294 N THR A 38 -7.512 2.740 8.469 1.00 74.81 N
296
+ ATOM 295 CA THR A 38 -8.828 2.158 8.695 1.00 74.81 C
297
+ ATOM 296 C THR A 38 -9.539 1.905 7.363 1.00 74.81 C
298
+ ATOM 297 CB THR A 38 -9.703 3.072 9.578 1.00 74.81 C
299
+ ATOM 298 O THR A 38 -10.758 2.090 7.258 1.00 74.81 O
300
+ ATOM 299 CG2 THR A 38 -9.125 3.186 10.984 1.00 74.81 C
301
+ ATOM 300 OG1 THR A 38 -9.766 4.379 8.992 1.00 74.81 O
302
+ ATOM 301 N VAL A 39 -8.750 1.692 6.324 1.00 67.19 N
303
+ ATOM 302 CA VAL A 39 -9.273 1.402 4.988 1.00 67.19 C
304
+ ATOM 303 C VAL A 39 -9.461 -0.104 4.824 1.00 67.19 C
305
+ ATOM 304 CB VAL A 39 -8.336 1.946 3.887 1.00 67.19 C
306
+ ATOM 305 O VAL A 39 -8.523 -0.878 5.016 1.00 67.19 O
307
+ ATOM 306 CG1 VAL A 39 -8.859 1.568 2.502 1.00 67.19 C
308
+ ATOM 307 CG2 VAL A 39 -8.195 3.461 4.012 1.00 67.19 C
309
+ ATOM 308 N GLU A 40 -10.781 -0.545 4.891 1.00 64.75 N
310
+ ATOM 309 CA GLU A 40 -11.148 -1.941 4.664 1.00 64.75 C
311
+ ATOM 310 C GLU A 40 -11.578 -2.172 3.221 1.00 64.75 C
312
+ ATOM 311 CB GLU A 40 -12.258 -2.371 5.625 1.00 64.75 C
313
+ ATOM 312 O GLU A 40 -12.328 -1.369 2.654 1.00 64.75 O
314
+ ATOM 313 CG GLU A 40 -11.758 -2.764 7.008 1.00 64.75 C
315
+ ATOM 314 CD GLU A 40 -12.852 -3.346 7.895 1.00 64.75 C
316
+ ATOM 315 OE1 GLU A 40 -12.523 -3.906 8.969 1.00 64.75 O
317
+ ATOM 316 OE2 GLU A 40 -14.039 -3.242 7.516 1.00 64.75 O
318
+ ATOM 317 N GLY A 41 -10.789 -2.982 2.400 1.00 64.75 N
319
+ ATOM 318 CA GLY A 41 -11.164 -3.223 1.017 1.00 64.75 C
320
+ ATOM 319 C GLY A 41 -10.297 -4.266 0.334 1.00 64.75 C
321
+ ATOM 320 O GLY A 41 -9.570 -5.008 0.999 1.00 64.75 O
322
+ ATOM 321 N VAL A 42 -10.758 -4.719 -0.837 1.00 63.59 N
323
+ ATOM 322 CA VAL A 42 -10.031 -5.684 -1.654 1.00 63.59 C
324
+ ATOM 323 C VAL A 42 -8.820 -5.008 -2.303 1.00 63.59 C
325
+ ATOM 324 CB VAL A 42 -10.938 -6.309 -2.738 1.00 63.59 C
326
+ ATOM 325 O VAL A 42 -8.953 -3.947 -2.920 1.00 63.59 O
327
+ ATOM 326 CG1 VAL A 42 -10.164 -7.324 -3.572 1.00 63.59 C
328
+ ATOM 327 CG2 VAL A 42 -12.164 -6.961 -2.100 1.00 63.59 C
329
+ ATOM 328 N TRP A 43 -7.664 -5.621 -2.025 1.00 67.12 N
330
+ ATOM 329 CA TRP A 43 -6.391 -5.047 -2.443 1.00 67.12 C
331
+ ATOM 330 C TRP A 43 -5.902 -5.684 -3.736 1.00 67.12 C
332
+ ATOM 331 CB TRP A 43 -5.340 -5.215 -1.345 1.00 67.12 C
333
+ ATOM 332 O TRP A 43 -5.902 -6.910 -3.869 1.00 67.12 O
334
+ ATOM 333 CG TRP A 43 -5.734 -4.617 -0.026 1.00 67.12 C
335
+ ATOM 334 CD1 TRP A 43 -6.520 -5.191 0.935 1.00 67.12 C
336
+ ATOM 335 CD2 TRP A 43 -5.363 -3.330 0.475 1.00 67.12 C
337
+ ATOM 336 CE2 TRP A 43 -5.957 -3.189 1.747 1.00 67.12 C
338
+ ATOM 337 CE3 TRP A 43 -4.582 -2.281 -0.029 1.00 67.12 C
339
+ ATOM 338 NE1 TRP A 43 -6.660 -4.336 2.004 1.00 67.12 N
340
+ ATOM 339 CH2 TRP A 43 -5.031 -1.028 2.008 1.00 67.12 C
341
+ ATOM 340 CZ2 TRP A 43 -5.797 -2.039 2.523 1.00 67.12 C
342
+ ATOM 341 CZ3 TRP A 43 -4.422 -1.138 0.745 1.00 67.12 C
343
+ ATOM 342 N THR A 44 -5.801 -4.773 -4.781 1.00 66.38 N
344
+ ATOM 343 CA THR A 44 -5.199 -5.293 -6.004 1.00 66.38 C
345
+ ATOM 344 C THR A 44 -3.863 -4.609 -6.281 1.00 66.38 C
346
+ ATOM 345 CB THR A 44 -6.137 -5.102 -7.215 1.00 66.38 C
347
+ ATOM 346 O THR A 44 -3.760 -3.383 -6.215 1.00 66.38 O
348
+ ATOM 347 CG2 THR A 44 -5.648 -5.902 -8.414 1.00 66.38 C
349
+ ATOM 348 OG1 THR A 44 -7.453 -5.543 -6.863 1.00 66.38 O
350
+ ATOM 349 N LEU A 45 -2.855 -5.434 -6.297 1.00 66.69 N
351
+ ATOM 350 CA LEU A 45 -1.516 -4.953 -6.617 1.00 66.69 C
352
+ ATOM 351 C LEU A 45 -1.352 -4.762 -8.125 1.00 66.69 C
353
+ ATOM 352 CB LEU A 45 -0.458 -5.930 -6.098 1.00 66.69 C
354
+ ATOM 353 O LEU A 45 -1.638 -5.672 -8.906 1.00 66.69 O
355
+ ATOM 354 CG LEU A 45 0.999 -5.578 -6.398 1.00 66.69 C
356
+ ATOM 355 CD1 LEU A 45 1.435 -4.375 -5.566 1.00 66.69 C
357
+ ATOM 356 CD2 LEU A 45 1.906 -6.773 -6.137 1.00 66.69 C
358
+ ATOM 357 N LYS A 46 -1.114 -3.574 -8.500 1.00 70.19 N
359
+ ATOM 358 CA LYS A 46 -0.697 -3.340 -9.875 1.00 70.19 C
360
+ ATOM 359 C LYS A 46 0.823 -3.371 -10.008 1.00 70.19 C
361
+ ATOM 360 CB LYS A 46 -1.238 -2.002 -10.383 1.00 70.19 C
362
+ ATOM 361 O LYS A 46 1.510 -2.465 -9.531 1.00 70.19 O
363
+ ATOM 362 CG LYS A 46 -2.689 -2.053 -10.836 1.00 70.19 C
364
+ ATOM 363 CD LYS A 46 -3.098 -0.770 -11.547 1.00 70.19 C
365
+ ATOM 364 CE LYS A 46 -4.559 -0.806 -11.977 1.00 70.19 C
366
+ ATOM 365 NZ LYS A 46 -4.949 0.430 -12.719 1.00 70.19 N
367
+ ATOM 366 N ASP A 47 1.254 -4.512 -10.422 1.00 63.12 N
368
+ ATOM 367 CA ASP A 47 2.668 -4.867 -10.453 1.00 63.12 C
369
+ ATOM 368 C ASP A 47 3.451 -3.914 -11.359 1.00 63.12 C
370
+ ATOM 369 CB ASP A 47 2.848 -6.309 -10.938 1.00 63.12 C
371
+ ATOM 370 O ASP A 47 4.633 -3.650 -11.117 1.00 63.12 O
372
+ ATOM 371 CG ASP A 47 4.195 -6.898 -10.547 1.00 63.12 C
373
+ ATOM 372 OD1 ASP A 47 4.801 -6.438 -9.562 1.00 63.12 O
374
+ ATOM 373 OD2 ASP A 47 4.652 -7.828 -11.250 1.00 63.12 O
375
+ ATOM 374 N GLU A 48 2.850 -3.219 -12.250 1.00 64.06 N
376
+ ATOM 375 CA GLU A 48 3.477 -2.350 -13.242 1.00 64.06 C
377
+ ATOM 376 C GLU A 48 3.867 -1.007 -12.633 1.00 64.06 C
378
+ ATOM 377 CB GLU A 48 2.541 -2.135 -14.438 1.00 64.06 C
379
+ ATOM 378 O GLU A 48 4.930 -0.466 -12.938 1.00 64.06 O
380
+ ATOM 379 CG GLU A 48 2.252 -3.402 -15.227 1.00 64.06 C
381
+ ATOM 380 CD GLU A 48 1.270 -3.188 -16.375 1.00 64.06 C
382
+ ATOM 381 OE1 GLU A 48 1.330 -3.934 -17.375 1.00 64.06 O
383
+ ATOM 382 OE2 GLU A 48 0.433 -2.264 -16.250 1.00 64.06 O
384
+ ATOM 383 N ILE A 49 3.207 -0.596 -11.727 1.00 62.19 N
385
+ ATOM 384 CA ILE A 49 3.445 0.721 -11.141 1.00 62.19 C
386
+ ATOM 385 C ILE A 49 3.496 0.611 -9.617 1.00 62.19 C
387
+ ATOM 386 CB ILE A 49 2.357 1.731 -11.570 1.00 62.19 C
388
+ ATOM 387 O ILE A 49 3.639 1.618 -8.922 1.00 62.19 O
389
+ ATOM 388 CG1 ILE A 49 0.965 1.203 -11.211 1.00 62.19 C
390
+ ATOM 389 CG2 ILE A 49 2.459 2.031 -13.070 1.00 62.19 C
391
+ ATOM 390 CD1 ILE A 49 -0.146 2.234 -11.359 1.00 62.19 C
392
+ ATOM 391 N LYS A 50 3.629 -0.732 -9.211 1.00 61.97 N
393
+ ATOM 392 CA LYS A 50 3.721 -1.041 -7.785 1.00 61.97 C
394
+ ATOM 393 C LYS A 50 2.729 -0.211 -6.977 1.00 61.97 C
395
+ ATOM 394 CB LYS A 50 5.145 -0.801 -7.273 1.00 61.97 C
396
+ ATOM 395 O LYS A 50 3.113 0.477 -6.027 1.00 61.97 O
397
+ ATOM 396 CG LYS A 50 6.203 -1.637 -7.977 1.00 61.97 C
398
+ ATOM 397 CD LYS A 50 6.105 -3.105 -7.586 1.00 61.97 C
399
+ ATOM 398 CE LYS A 50 7.246 -3.920 -8.180 1.00 61.97 C
400
+ ATOM 399 NZ LYS A 50 7.055 -5.383 -7.961 1.00 61.97 N
401
+ ATOM 400 N THR A 51 1.476 -0.073 -7.465 1.00 60.19 N
402
+ ATOM 401 CA THR A 51 0.401 0.682 -6.828 1.00 60.19 C
403
+ ATOM 402 C THR A 51 -0.691 -0.256 -6.320 1.00 60.19 C
404
+ ATOM 403 CB THR A 51 -0.210 1.709 -7.801 1.00 60.19 C
405
+ ATOM 404 O THR A 51 -0.931 -1.313 -6.910 1.00 60.19 O
406
+ ATOM 405 CG2 THR A 51 0.729 2.891 -8.016 1.00 60.19 C
407
+ ATOM 406 OG1 THR A 51 -0.459 1.075 -9.062 1.00 60.19 O
408
+ ATOM 407 N PHE A 52 -1.198 -0.084 -4.969 1.00 61.00 N
409
+ ATOM 408 CA PHE A 52 -2.295 -0.850 -4.387 1.00 61.00 C
410
+ ATOM 409 C PHE A 52 -3.584 -0.037 -4.395 1.00 61.00 C
411
+ ATOM 410 CB PHE A 52 -1.952 -1.279 -2.957 1.00 61.00 C
412
+ ATOM 411 O PHE A 52 -3.576 1.151 -4.066 1.00 61.00 O
413
+ ATOM 412 CG PHE A 52 -1.042 -2.477 -2.885 1.00 61.00 C
414
+ ATOM 413 CD1 PHE A 52 -1.565 -3.762 -2.820 1.00 61.00 C
415
+ ATOM 414 CD2 PHE A 52 0.337 -2.316 -2.881 1.00 61.00 C
416
+ ATOM 415 CE1 PHE A 52 -0.726 -4.871 -2.754 1.00 61.00 C
417
+ ATOM 416 CE2 PHE A 52 1.183 -3.420 -2.814 1.00 61.00 C
418
+ ATOM 417 CZ PHE A 52 0.649 -4.695 -2.750 1.00 61.00 C
419
+ ATOM 418 N THR A 53 -4.547 -0.632 -5.020 1.00 62.69 N
420
+ ATOM 419 CA THR A 53 -5.859 -0.001 -5.059 1.00 62.69 C
421
+ ATOM 420 C THR A 53 -6.820 -0.695 -4.094 1.00 62.69 C
422
+ ATOM 421 CB THR A 53 -6.453 -0.022 -6.480 1.00 62.69 C
423
+ ATOM 422 O THR A 53 -6.863 -1.926 -4.031 1.00 62.69 O
424
+ ATOM 423 CG2 THR A 53 -7.746 0.778 -6.551 1.00 62.69 C
425
+ ATOM 424 OG1 THR A 53 -5.504 0.545 -7.395 1.00 62.69 O
426
+ ATOM 425 N VAL A 54 -7.379 0.121 -3.195 1.00 60.09 N
427
+ ATOM 426 CA VAL A 54 -8.359 -0.418 -2.256 1.00 60.09 C
428
+ ATOM 427 C VAL A 54 -9.758 0.065 -2.631 1.00 60.09 C
429
+ ATOM 428 CB VAL A 54 -8.031 -0.016 -0.801 1.00 60.09 C
430
+ ATOM 429 O VAL A 54 -9.977 1.263 -2.834 1.00 60.09 O
431
+ ATOM 430 CG1 VAL A 54 -9.109 -0.516 0.155 1.00 60.09 C
432
+ ATOM 431 CG2 VAL A 54 -6.660 -0.559 -0.395 1.00 60.09 C
433
+ ATOM 432 N THR A 55 -10.570 -0.937 -3.014 1.00 57.00 N
434
+ ATOM 433 CA THR A 55 -11.945 -0.577 -3.326 1.00 57.00 C
435
+ ATOM 434 C THR A 55 -12.883 -0.980 -2.189 1.00 57.00 C
436
+ ATOM 435 CB THR A 55 -12.414 -1.237 -4.637 1.00 57.00 C
437
+ ATOM 436 O THR A 55 -12.734 -2.061 -1.613 1.00 57.00 O
438
+ ATOM 437 CG2 THR A 55 -13.688 -0.582 -5.156 1.00 57.00 C
439
+ ATOM 438 OG1 THR A 55 -11.383 -1.107 -5.625 1.00 57.00 O
440
+ ATOM 439 N GLU A 56 -13.555 -0.063 -1.331 1.00 52.97 N
441
+ ATOM 440 CA GLU A 56 -14.625 -0.374 -0.387 1.00 52.97 C
442
+ ATOM 441 C GLU A 56 -15.891 -0.808 -1.114 1.00 52.97 C
443
+ ATOM 442 CB GLU A 56 -14.914 0.833 0.509 1.00 52.97 C
444
+ ATOM 443 O GLU A 56 -16.234 -0.250 -2.156 1.00 52.97 O
445
+ ATOM 444 CG GLU A 56 -14.438 0.665 1.943 1.00 52.97 C
446
+ ATOM 445 CD GLU A 56 -14.852 1.810 2.854 1.00 52.97 C
447
+ ATOM 446 OE1 GLU A 56 -14.781 1.654 4.094 1.00 52.97 O
448
+ ATOM 447 OE2 GLU A 56 -15.250 2.869 2.322 1.00 52.97 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_007_alphafold2_ptm_model_1_seed_003_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_007_alphafold2_ptm_model_1_seed_003.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 63.972500000000004,
6
+ "mean_plddt_core": 69.1309090909091,
7
+ "mean_plddt_switch_3A": 66.3575,
8
+ "mean_plddt_switch_2A": 66.24809523809525,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.903230720898181,
12
+ "rmsd_switch_3A": 9.373472102281687,
13
+ "rmsd_switch_2A": 9.650813200655191,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.40103,
18
+ "tmalign_tm2": 0.40103,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7008686946603102,
25
+ "rmsd_switch_3A": 6.331164739677914,
26
+ "rmsd_switch_2A": 6.18772759753316,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.48898,
31
+ "tmalign_tm2": 0.48898,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_008_alphafold2_ptm_model_4_seed_000.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 14.016 5.332 -8.344 1.00 55.84 N
3
+ ATOM 2 CA THR A 1 12.898 4.395 -8.445 1.00 55.84 C
4
+ ATOM 3 C THR A 1 11.633 4.988 -7.832 1.00 55.84 C
5
+ ATOM 4 CB THR A 1 13.227 3.059 -7.758 1.00 55.84 C
6
+ ATOM 5 O THR A 1 11.688 5.602 -6.766 1.00 55.84 O
7
+ ATOM 6 CG2 THR A 1 12.156 2.016 -8.039 1.00 55.84 C
8
+ ATOM 7 OG1 THR A 1 14.484 2.576 -8.242 1.00 55.84 O
9
+ ATOM 8 N THR A 2 10.758 5.527 -8.609 1.00 53.12 N
10
+ ATOM 9 CA THR A 2 9.484 6.117 -8.227 1.00 53.12 C
11
+ ATOM 10 C THR A 2 8.469 5.035 -7.867 1.00 53.12 C
12
+ ATOM 11 CB THR A 2 8.914 7.004 -9.352 1.00 53.12 C
13
+ ATOM 12 O THR A 2 8.352 4.031 -8.570 1.00 53.12 O
14
+ ATOM 13 CG2 THR A 2 7.688 7.773 -8.875 1.00 53.12 C
15
+ ATOM 14 OG1 THR A 2 9.922 7.938 -9.766 1.00 53.12 O
16
+ ATOM 15 N TYR A 3 8.141 4.918 -6.578 1.00 56.28 N
17
+ ATOM 16 CA TYR A 3 7.172 3.971 -6.035 1.00 56.28 C
18
+ ATOM 17 C TYR A 3 5.781 4.590 -5.965 1.00 56.28 C
19
+ ATOM 18 CB TYR A 3 7.602 3.498 -4.645 1.00 56.28 C
20
+ ATOM 19 O TYR A 3 5.641 5.777 -5.672 1.00 56.28 O
21
+ ATOM 20 CG TYR A 3 8.930 2.785 -4.629 1.00 56.28 C
22
+ ATOM 21 CD1 TYR A 3 9.008 1.402 -4.785 1.00 56.28 C
23
+ ATOM 22 CD2 TYR A 3 10.117 3.492 -4.461 1.00 56.28 C
24
+ ATOM 23 CE1 TYR A 3 10.227 0.741 -4.770 1.00 56.28 C
25
+ ATOM 24 CE2 TYR A 3 11.352 2.840 -4.445 1.00 56.28 C
26
+ ATOM 25 OH TYR A 3 12.609 0.817 -4.586 1.00 56.28 O
27
+ ATOM 26 CZ TYR A 3 11.391 1.467 -4.602 1.00 56.28 C
28
+ ATOM 27 N LYS A 4 4.918 3.896 -6.641 1.00 57.31 N
29
+ ATOM 28 CA LYS A 4 3.502 4.258 -6.590 1.00 57.31 C
30
+ ATOM 29 C LYS A 4 2.768 3.453 -5.523 1.00 57.31 C
31
+ ATOM 30 CB LYS A 4 2.846 4.039 -7.953 1.00 57.31 C
32
+ ATOM 31 O LYS A 4 2.898 2.229 -5.461 1.00 57.31 O
33
+ ATOM 32 CG LYS A 4 1.473 4.680 -8.094 1.00 57.31 C
34
+ ATOM 33 CD LYS A 4 0.919 4.520 -9.500 1.00 57.31 C
35
+ ATOM 34 CE LYS A 4 -0.460 5.152 -9.633 1.00 57.31 C
36
+ ATOM 35 NZ LYS A 4 -1.014 4.988 -11.016 1.00 57.31 N
37
+ ATOM 36 N LEU A 5 2.227 4.211 -4.590 1.00 57.28 N
38
+ ATOM 37 CA LEU A 5 1.454 3.623 -3.502 1.00 57.28 C
39
+ ATOM 38 C LEU A 5 -0.037 3.639 -3.822 1.00 57.28 C
40
+ ATOM 39 CB LEU A 5 1.712 4.375 -2.193 1.00 57.28 C
41
+ ATOM 40 O LEU A 5 -0.616 4.699 -4.059 1.00 57.28 O
42
+ ATOM 41 CG LEU A 5 0.937 3.889 -0.967 1.00 57.28 C
43
+ ATOM 42 CD1 LEU A 5 1.415 2.502 -0.553 1.00 57.28 C
44
+ ATOM 43 CD2 LEU A 5 1.083 4.879 0.185 1.00 57.28 C
45
+ ATOM 44 N ILE A 6 -0.602 2.473 -3.973 1.00 58.84 N
46
+ ATOM 45 CA ILE A 6 -2.035 2.307 -4.184 1.00 58.84 C
47
+ ATOM 46 C ILE A 6 -2.660 1.629 -2.965 1.00 58.84 C
48
+ ATOM 47 CB ILE A 6 -2.328 1.489 -5.461 1.00 58.84 C
49
+ ATOM 48 O ILE A 6 -2.266 0.521 -2.592 1.00 58.84 O
50
+ ATOM 49 CG1 ILE A 6 -1.678 2.152 -6.680 1.00 58.84 C
51
+ ATOM 50 CG2 ILE A 6 -3.838 1.327 -5.664 1.00 58.84 C
52
+ ATOM 51 CD1 ILE A 6 -1.768 1.328 -7.957 1.00 58.84 C
53
+ ATOM 52 N LEU A 7 -3.504 2.340 -2.230 1.00 56.97 N
54
+ ATOM 53 CA LEU A 7 -4.184 1.826 -1.048 1.00 56.97 C
55
+ ATOM 54 C LEU A 7 -5.629 1.452 -1.370 1.00 56.97 C
56
+ ATOM 55 CB LEU A 7 -4.152 2.861 0.080 1.00 56.97 C
57
+ ATOM 56 O LEU A 7 -6.398 2.289 -1.848 1.00 56.97 O
58
+ ATOM 57 CG LEU A 7 -2.771 3.250 0.606 1.00 56.97 C
59
+ ATOM 58 CD1 LEU A 7 -2.857 4.531 1.427 1.00 56.97 C
60
+ ATOM 59 CD2 LEU A 7 -2.178 2.117 1.438 1.00 56.97 C
61
+ ATOM 60 N ASN A 8 -5.914 0.187 -1.372 1.00 54.81 N
62
+ ATOM 61 CA ASN A 8 -7.289 -0.263 -1.546 1.00 54.81 C
63
+ ATOM 62 C ASN A 8 -7.914 -0.682 -0.217 1.00 54.81 C
64
+ ATOM 63 CB ASN A 8 -7.355 -1.415 -2.551 1.00 54.81 C
65
+ ATOM 64 O ASN A 8 -7.711 -1.807 0.242 1.00 54.81 O
66
+ ATOM 65 CG ASN A 8 -7.465 -0.935 -3.984 1.00 54.81 C
67
+ ATOM 66 ND2 ASN A 8 -6.809 -1.641 -4.898 1.00 54.81 N
68
+ ATOM 67 OD1 ASN A 8 -8.133 0.063 -4.270 1.00 54.81 O
69
+ ATOM 68 N LEU A 9 -8.367 0.192 0.505 1.00 53.47 N
70
+ ATOM 69 CA LEU A 9 -8.984 -0.042 1.804 1.00 53.47 C
71
+ ATOM 70 C LEU A 9 -10.469 -0.371 1.646 1.00 53.47 C
72
+ ATOM 71 CB LEU A 9 -8.820 1.183 2.709 1.00 53.47 C
73
+ ATOM 72 O LEU A 9 -11.133 0.145 0.743 1.00 53.47 O
74
+ ATOM 73 CG LEU A 9 -7.383 1.652 2.951 1.00 53.47 C
75
+ ATOM 74 CD1 LEU A 9 -7.379 3.006 3.654 1.00 53.47 C
76
+ ATOM 75 CD2 LEU A 9 -6.613 0.619 3.768 1.00 53.47 C
77
+ ATOM 76 N LYS A 10 -10.969 -1.470 2.211 1.00 55.56 N
78
+ ATOM 77 CA LYS A 10 -12.352 -1.931 2.158 1.00 55.56 C
79
+ ATOM 78 C LYS A 10 -13.312 -0.817 2.553 1.00 55.56 C
80
+ ATOM 79 CB LYS A 10 -12.547 -3.143 3.070 1.00 55.56 C
81
+ ATOM 80 O LYS A 10 -14.359 -0.643 1.923 1.00 55.56 O
82
+ ATOM 81 CG LYS A 10 -12.531 -4.477 2.340 1.00 55.56 C
83
+ ATOM 82 CD LYS A 10 -12.930 -5.625 3.260 1.00 55.56 C
84
+ ATOM 83 CE LYS A 10 -12.898 -6.961 2.533 1.00 55.56 C
85
+ ATOM 84 NZ LYS A 10 -13.320 -8.086 3.422 1.00 55.56 N
86
+ ATOM 85 N GLN A 11 -12.875 0.119 3.506 1.00 58.12 N
87
+ ATOM 86 CA GLN A 11 -13.812 1.127 3.979 1.00 58.12 C
88
+ ATOM 87 C GLN A 11 -13.516 2.490 3.361 1.00 58.12 C
89
+ ATOM 88 CB GLN A 11 -13.781 1.222 5.504 1.00 58.12 C
90
+ ATOM 89 O GLN A 11 -14.391 3.361 3.318 1.00 58.12 O
91
+ ATOM 90 CG GLN A 11 -14.469 0.060 6.207 1.00 58.12 C
92
+ ATOM 91 CD GLN A 11 -14.578 0.265 7.707 1.00 58.12 C
93
+ ATOM 92 NE2 GLN A 11 -14.781 -0.824 8.445 1.00 58.12 N
94
+ ATOM 93 OE1 GLN A 11 -14.484 1.394 8.203 1.00 58.12 O
95
+ ATOM 94 N ALA A 12 -12.445 2.580 2.477 1.00 54.19 N
96
+ ATOM 95 CA ALA A 12 -12.180 3.895 1.901 1.00 54.19 C
97
+ ATOM 96 C ALA A 12 -11.273 3.783 0.680 1.00 54.19 C
98
+ ATOM 97 CB ALA A 12 -11.547 4.812 2.947 1.00 54.19 C
99
+ ATOM 98 O ALA A 12 -10.180 3.213 0.759 1.00 54.19 O
100
+ ATOM 99 N LYS A 13 -11.805 3.365 -0.402 1.00 54.69 N
101
+ ATOM 100 CA LYS A 13 -11.062 3.318 -1.660 1.00 54.69 C
102
+ ATOM 101 C LYS A 13 -10.297 4.621 -1.896 1.00 54.69 C
103
+ ATOM 102 CB LYS A 13 -12.008 3.047 -2.830 1.00 54.69 C
104
+ ATOM 103 O LYS A 13 -10.875 5.609 -2.348 1.00 54.69 O
105
+ ATOM 104 CG LYS A 13 -12.203 1.569 -3.135 1.00 54.69 C
106
+ ATOM 105 CD LYS A 13 -12.984 1.365 -4.426 1.00 54.69 C
107
+ ATOM 106 CE LYS A 13 -13.188 -0.113 -4.730 1.00 54.69 C
108
+ ATOM 107 NZ LYS A 13 -13.938 -0.318 -6.008 1.00 54.69 N
109
+ ATOM 108 N GLU A 14 -9.594 5.074 -0.963 1.00 52.09 N
110
+ ATOM 109 CA GLU A 14 -8.844 6.285 -1.287 1.00 52.09 C
111
+ ATOM 110 C GLU A 14 -7.461 5.949 -1.841 1.00 52.09 C
112
+ ATOM 111 CB GLU A 14 -8.711 7.184 -0.053 1.00 52.09 C
113
+ ATOM 112 O GLU A 14 -6.766 5.082 -1.307 1.00 52.09 O
114
+ ATOM 113 CG GLU A 14 -9.969 7.973 0.270 1.00 52.09 C
115
+ ATOM 114 CD GLU A 14 -9.766 9.000 1.372 1.00 52.09 C
116
+ ATOM 115 OE1 GLU A 14 -10.727 9.727 1.706 1.00 52.09 O
117
+ ATOM 116 OE2 GLU A 14 -8.641 9.078 1.904 1.00 52.09 O
118
+ ATOM 117 N GLU A 15 -7.348 6.035 -3.049 1.00 54.66 N
119
+ ATOM 118 CA GLU A 15 -6.082 5.934 -3.768 1.00 54.66 C
120
+ ATOM 119 C GLU A 15 -5.176 7.121 -3.459 1.00 54.66 C
121
+ ATOM 120 CB GLU A 15 -6.328 5.840 -5.277 1.00 54.66 C
122
+ ATOM 121 O GLU A 15 -5.605 8.273 -3.547 1.00 54.66 O
123
+ ATOM 122 CG GLU A 15 -6.977 4.531 -5.711 1.00 54.66 C
124
+ ATOM 123 CD GLU A 15 -7.207 4.449 -7.211 1.00 54.66 C
125
+ ATOM 124 OE1 GLU A 15 -8.203 3.824 -7.637 1.00 54.66 O
126
+ ATOM 125 OE2 GLU A 15 -6.383 5.012 -7.969 1.00 54.66 O
127
+ ATOM 126 N ALA A 16 -4.266 6.941 -2.477 1.00 55.62 N
128
+ ATOM 127 CA ALA A 16 -3.277 8.000 -2.307 1.00 55.62 C
129
+ ATOM 128 C ALA A 16 -2.045 7.746 -3.170 1.00 55.62 C
130
+ ATOM 129 CB ALA A 16 -2.877 8.125 -0.838 1.00 55.62 C
131
+ ATOM 130 O ALA A 16 -1.482 6.648 -3.148 1.00 55.62 O
132
+ ATOM 131 N ILE A 17 -2.078 8.391 -4.328 1.00 55.06 N
133
+ ATOM 132 CA ILE A 17 -0.930 8.289 -5.223 1.00 55.06 C
134
+ ATOM 133 C ILE A 17 0.124 9.320 -4.824 1.00 55.06 C
135
+ ATOM 134 CB ILE A 17 -1.344 8.492 -6.699 1.00 55.06 C
136
+ ATOM 135 O ILE A 17 -0.154 10.523 -4.789 1.00 55.06 O
137
+ ATOM 136 CG1 ILE A 17 -2.436 7.488 -7.090 1.00 55.06 C
138
+ ATOM 137 CG2 ILE A 17 -0.128 8.367 -7.621 1.00 55.06 C
139
+ ATOM 138 CD1 ILE A 17 -3.131 7.809 -8.406 1.00 55.06 C
140
+ ATOM 139 N LYS A 18 1.155 8.789 -4.145 1.00 58.34 N
141
+ ATOM 140 CA LYS A 18 2.285 9.680 -3.902 1.00 58.34 C
142
+ ATOM 141 C LYS A 18 3.582 9.086 -4.438 1.00 58.34 C
143
+ ATOM 142 CB LYS A 18 2.422 9.984 -2.408 1.00 58.34 C
144
+ ATOM 143 O LYS A 18 3.760 7.867 -4.430 1.00 58.34 O
145
+ ATOM 144 CG LYS A 18 3.193 11.258 -2.100 1.00 58.34 C
146
+ ATOM 145 CD LYS A 18 2.879 11.773 -0.704 1.00 58.34 C
147
+ ATOM 146 CE LYS A 18 3.637 13.062 -0.401 1.00 58.34 C
148
+ ATOM 147 NZ LYS A 18 3.283 13.609 0.943 1.00 58.34 N
149
+ ATOM 148 N GLU A 19 4.340 9.930 -5.234 1.00 61.16 N
150
+ ATOM 149 CA GLU A 19 5.672 9.516 -5.668 1.00 61.16 C
151
+ ATOM 150 C GLU A 19 6.633 9.422 -4.484 1.00 61.16 C
152
+ ATOM 151 CB GLU A 19 6.223 10.492 -6.715 1.00 61.16 C
153
+ ATOM 152 O GLU A 19 6.875 10.414 -3.797 1.00 61.16 O
154
+ ATOM 153 CG GLU A 19 5.477 10.461 -8.039 1.00 61.16 C
155
+ ATOM 154 CD GLU A 19 6.121 11.320 -9.117 1.00 61.16 C
156
+ ATOM 155 OE1 GLU A 19 6.652 10.758 -10.102 1.00 61.16 O
157
+ ATOM 156 OE2 GLU A 19 6.094 12.562 -8.969 1.00 61.16 O
158
+ ATOM 157 N LEU A 20 6.797 8.195 -4.020 1.00 62.91 N
159
+ ATOM 158 CA LEU A 20 7.738 8.039 -2.918 1.00 62.91 C
160
+ ATOM 159 C LEU A 20 9.148 7.777 -3.438 1.00 62.91 C
161
+ ATOM 160 CB LEU A 20 7.301 6.898 -1.995 1.00 62.91 C
162
+ ATOM 161 O LEU A 20 9.320 7.273 -4.551 1.00 62.91 O
163
+ ATOM 162 CG LEU A 20 5.973 7.090 -1.263 1.00 62.91 C
164
+ ATOM 163 CD1 LEU A 20 5.438 5.750 -0.774 1.00 62.91 C
165
+ ATOM 164 CD2 LEU A 20 6.141 8.062 -0.099 1.00 62.91 C
166
+ ATOM 165 N VAL A 21 10.188 8.289 -2.707 1.00 67.88 N
167
+ ATOM 166 CA VAL A 21 11.578 8.359 -3.146 1.00 67.88 C
168
+ ATOM 167 C VAL A 21 12.281 7.035 -2.850 1.00 67.88 C
169
+ ATOM 168 CB VAL A 21 12.336 9.523 -2.469 1.00 67.88 C
170
+ ATOM 169 O VAL A 21 13.203 6.637 -3.568 1.00 67.88 O
171
+ ATOM 170 CG1 VAL A 21 11.883 10.867 -3.039 1.00 67.88 C
172
+ ATOM 171 CG2 VAL A 21 12.125 9.484 -0.956 1.00 67.88 C
173
+ ATOM 172 N ASP A 22 11.766 6.211 -1.856 1.00 73.94 N
174
+ ATOM 173 CA ASP A 22 12.445 4.957 -1.547 1.00 73.94 C
175
+ ATOM 174 C ASP A 22 11.523 4.008 -0.787 1.00 73.94 C
176
+ ATOM 175 CB ASP A 22 13.711 5.215 -0.733 1.00 73.94 C
177
+ ATOM 176 O ASP A 22 10.461 4.418 -0.306 1.00 73.94 O
178
+ ATOM 177 CG ASP A 22 13.438 5.852 0.617 1.00 73.94 C
179
+ ATOM 178 OD1 ASP A 22 12.922 5.156 1.522 1.00 73.94 O
180
+ ATOM 179 OD2 ASP A 22 13.727 7.055 0.776 1.00 73.94 O
181
+ ATOM 180 N ALA A 23 11.883 2.678 -0.633 1.00 68.94 N
182
+ ATOM 181 CA ALA A 23 11.109 1.593 -0.041 1.00 68.94 C
183
+ ATOM 182 C ALA A 23 10.828 1.858 1.436 1.00 68.94 C
184
+ ATOM 183 CB ALA A 23 11.836 0.261 -0.212 1.00 68.94 C
185
+ ATOM 184 O ALA A 23 9.727 1.602 1.922 1.00 68.94 O
186
+ ATOM 185 N GLY A 24 11.867 2.475 2.088 1.00 73.69 N
187
+ ATOM 186 CA GLY A 24 11.703 2.775 3.502 1.00 73.69 C
188
+ ATOM 187 C GLY A 24 10.633 3.807 3.775 1.00 73.69 C
189
+ ATOM 188 O GLY A 24 9.836 3.652 4.707 1.00 73.69 O
190
+ ATOM 189 N THR A 25 10.625 4.863 2.885 1.00 76.94 N
191
+ ATOM 190 CA THR A 25 9.617 5.910 3.020 1.00 76.94 C
192
+ ATOM 191 C THR A 25 8.227 5.371 2.699 1.00 76.94 C
193
+ ATOM 192 CB THR A 25 9.930 7.105 2.100 1.00 76.94 C
194
+ ATOM 193 O THR A 25 7.250 5.723 3.361 1.00 76.94 O
195
+ ATOM 194 CG2 THR A 25 8.930 8.234 2.309 1.00 76.94 C
196
+ ATOM 195 OG1 THR A 25 11.250 7.590 2.385 1.00 76.94 O
197
+ ATOM 196 N ALA A 26 8.141 4.480 1.825 1.00 71.00 N
198
+ ATOM 197 CA ALA A 26 6.875 3.873 1.429 1.00 71.00 C
199
+ ATOM 198 C ALA A 26 6.281 3.049 2.566 1.00 71.00 C
200
+ ATOM 199 CB ALA A 26 7.066 3.004 0.188 1.00 71.00 C
201
+ ATOM 200 O ALA A 26 5.086 3.150 2.859 1.00 71.00 O
202
+ ATOM 201 N GLU A 27 7.137 2.336 3.211 1.00 71.12 N
203
+ ATOM 202 CA GLU A 27 6.703 1.500 4.328 1.00 71.12 C
204
+ ATOM 203 C GLU A 27 6.168 2.350 5.477 1.00 71.12 C
205
+ ATOM 204 CB GLU A 27 7.855 0.619 4.816 1.00 71.12 C
206
+ ATOM 205 O GLU A 27 5.117 2.041 6.047 1.00 71.12 O
207
+ ATOM 206 CG GLU A 27 7.457 -0.361 5.914 1.00 71.12 C
208
+ ATOM 207 CD GLU A 27 8.586 -1.297 6.320 1.00 71.12 C
209
+ ATOM 208 OE1 GLU A 27 8.336 -2.229 7.117 1.00 71.12 O
210
+ ATOM 209 OE2 GLU A 27 9.719 -1.095 5.836 1.00 71.12 O
211
+ ATOM 210 N LYS A 28 6.930 3.404 5.898 1.00 78.00 N
212
+ ATOM 211 CA LYS A 28 6.516 4.289 6.984 1.00 78.00 C
213
+ ATOM 212 C LYS A 28 5.152 4.914 6.695 1.00 78.00 C
214
+ ATOM 213 CB LYS A 28 7.559 5.383 7.215 1.00 78.00 C
215
+ ATOM 214 O LYS A 28 4.309 5.016 7.586 1.00 78.00 O
216
+ ATOM 215 CG LYS A 28 8.820 4.902 7.918 1.00 78.00 C
217
+ ATOM 216 CD LYS A 28 9.773 6.051 8.211 1.00 78.00 C
218
+ ATOM 217 CE LYS A 28 11.047 5.566 8.891 1.00 78.00 C
219
+ ATOM 218 NZ LYS A 28 12.000 6.688 9.141 1.00 78.00 N
220
+ ATOM 219 N TYR A 29 4.992 5.301 5.551 1.00 73.19 N
221
+ ATOM 220 CA TYR A 29 3.746 5.941 5.148 1.00 73.19 C
222
+ ATOM 221 C TYR A 29 2.582 4.961 5.219 1.00 73.19 C
223
+ ATOM 222 CB TYR A 29 3.865 6.512 3.730 1.00 73.19 C
224
+ ATOM 223 O TYR A 29 1.503 5.301 5.707 1.00 73.19 O
225
+ ATOM 224 CG TYR A 29 2.797 7.520 3.391 1.00 73.19 C
226
+ ATOM 225 CD1 TYR A 29 1.685 7.160 2.635 1.00 73.19 C
227
+ ATOM 226 CD2 TYR A 29 2.898 8.836 3.822 1.00 73.19 C
228
+ ATOM 227 CE1 TYR A 29 0.698 8.086 2.316 1.00 73.19 C
229
+ ATOM 228 CE2 TYR A 29 1.918 9.773 3.510 1.00 73.19 C
230
+ ATOM 229 OH TYR A 29 -0.150 10.312 2.447 1.00 73.19 O
231
+ ATOM 230 CZ TYR A 29 0.823 9.391 2.758 1.00 73.19 C
232
+ ATOM 231 N PHE A 30 2.883 3.762 4.766 1.00 69.38 N
233
+ ATOM 232 CA PHE A 30 1.862 2.723 4.809 1.00 69.38 C
234
+ ATOM 233 C PHE A 30 1.422 2.459 6.246 1.00 69.38 C
235
+ ATOM 234 CB PHE A 30 2.381 1.429 4.176 1.00 69.38 C
236
+ ATOM 235 O PHE A 30 0.226 2.340 6.523 1.00 69.38 O
237
+ ATOM 236 CG PHE A 30 2.451 1.476 2.672 1.00 69.38 C
238
+ ATOM 237 CD1 PHE A 30 1.293 1.602 1.912 1.00 69.38 C
239
+ ATOM 238 CD2 PHE A 30 3.674 1.396 2.018 1.00 69.38 C
240
+ ATOM 239 CE1 PHE A 30 1.354 1.646 0.521 1.00 69.38 C
241
+ ATOM 240 CE2 PHE A 30 3.742 1.439 0.629 1.00 69.38 C
242
+ ATOM 241 CZ PHE A 30 2.582 1.562 -0.118 1.00 69.38 C
243
+ ATOM 242 N LYS A 31 2.299 2.375 7.156 1.00 73.25 N
244
+ ATOM 243 CA LYS A 31 2.012 2.115 8.562 1.00 73.25 C
245
+ ATOM 244 C LYS A 31 1.202 3.252 9.180 1.00 73.25 C
246
+ ATOM 245 CB LYS A 31 3.309 1.912 9.344 1.00 73.25 C
247
+ ATOM 246 O LYS A 31 0.325 3.018 10.016 1.00 73.25 O
248
+ ATOM 247 CG LYS A 31 3.967 0.559 9.117 1.00 73.25 C
249
+ ATOM 248 CD LYS A 31 5.180 0.367 10.016 1.00 73.25 C
250
+ ATOM 249 CE LYS A 31 5.805 -1.009 9.828 1.00 73.25 C
251
+ ATOM 250 NZ LYS A 31 6.988 -1.208 10.719 1.00 73.25 N
252
+ ATOM 251 N LEU A 32 1.555 4.441 8.719 1.00 76.00 N
253
+ ATOM 252 CA LEU A 32 0.843 5.617 9.203 1.00 76.00 C
254
+ ATOM 253 C LEU A 32 -0.626 5.570 8.789 1.00 76.00 C
255
+ ATOM 254 CB LEU A 32 1.493 6.895 8.664 1.00 76.00 C
256
+ ATOM 255 O LEU A 32 -1.510 5.844 9.609 1.00 76.00 O
257
+ ATOM 256 CG LEU A 32 0.964 8.211 9.227 1.00 76.00 C
258
+ ATOM 257 CD1 LEU A 32 1.942 8.789 10.250 1.00 76.00 C
259
+ ATOM 258 CD2 LEU A 32 0.710 9.211 8.109 1.00 76.00 C
260
+ ATOM 259 N ILE A 33 -0.864 5.215 7.590 1.00 71.81 N
261
+ ATOM 260 CA ILE A 33 -2.227 5.160 7.070 1.00 71.81 C
262
+ ATOM 261 C ILE A 33 -2.980 4.000 7.723 1.00 71.81 C
263
+ ATOM 262 CB ILE A 33 -2.240 5.008 5.535 1.00 71.81 C
264
+ ATOM 263 O ILE A 33 -4.133 4.156 8.133 1.00 71.81 O
265
+ ATOM 264 CG1 ILE A 33 -1.634 6.250 4.871 1.00 71.81 C
266
+ ATOM 265 CG2 ILE A 33 -3.664 4.758 5.027 1.00 71.81 C
267
+ ATOM 266 CD1 ILE A 33 -2.477 7.512 5.027 1.00 71.81 C
268
+ ATOM 267 N ALA A 34 -2.338 2.832 7.750 1.00 68.62 N
269
+ ATOM 268 CA ALA A 34 -2.959 1.673 8.383 1.00 68.62 C
270
+ ATOM 269 C ALA A 34 -3.340 1.977 9.828 1.00 68.62 C
271
+ ATOM 270 CB ALA A 34 -2.021 0.469 8.328 1.00 68.62 C
272
+ ATOM 271 O ALA A 34 -4.434 1.622 10.273 1.00 68.62 O
273
+ ATOM 272 N ASN A 35 -2.375 2.600 10.562 1.00 74.00 N
274
+ ATOM 273 CA ASN A 35 -2.645 2.965 11.945 1.00 74.00 C
275
+ ATOM 274 C ASN A 35 -3.795 3.963 12.055 1.00 74.00 C
276
+ ATOM 275 CB ASN A 35 -1.387 3.533 12.609 1.00 74.00 C
277
+ ATOM 276 O ASN A 35 -4.625 3.865 12.953 1.00 74.00 O
278
+ ATOM 277 CG ASN A 35 -0.407 2.455 13.023 1.00 74.00 C
279
+ ATOM 278 ND2 ASN A 35 0.860 2.824 13.164 1.00 74.00 N
280
+ ATOM 279 OD1 ASN A 35 -0.787 1.298 13.227 1.00 74.00 O
281
+ ATOM 280 N ALA A 36 -3.805 4.938 11.141 1.00 75.50 N
282
+ ATOM 281 CA ALA A 36 -4.840 5.969 11.125 1.00 75.50 C
283
+ ATOM 282 C ALA A 36 -6.211 5.367 10.836 1.00 75.50 C
284
+ ATOM 283 CB ALA A 36 -4.504 7.043 10.094 1.00 75.50 C
285
+ ATOM 284 O ALA A 36 -7.219 5.801 11.398 1.00 75.50 O
286
+ ATOM 285 N LYS A 37 -6.129 4.191 10.141 1.00 68.38 N
287
+ ATOM 286 CA LYS A 37 -7.414 3.641 9.734 1.00 68.38 C
288
+ ATOM 287 C LYS A 37 -7.754 2.383 10.523 1.00 68.38 C
289
+ ATOM 288 CB LYS A 37 -7.414 3.328 8.234 1.00 68.38 C
290
+ ATOM 289 O LYS A 37 -8.805 1.770 10.312 1.00 68.38 O
291
+ ATOM 290 CG LYS A 37 -7.184 4.543 7.348 1.00 68.38 C
292
+ ATOM 291 CD LYS A 37 -8.391 5.473 7.348 1.00 68.38 C
293
+ ATOM 292 CE LYS A 37 -8.211 6.625 6.367 1.00 68.38 C
294
+ ATOM 293 NZ LYS A 37 -9.312 7.621 6.473 1.00 68.38 N
295
+ ATOM 294 N THR A 38 -6.855 2.029 11.508 1.00 70.88 N
296
+ ATOM 295 CA THR A 38 -7.051 0.873 12.375 1.00 70.88 C
297
+ ATOM 296 C THR A 38 -7.234 -0.397 11.547 1.00 70.88 C
298
+ ATOM 297 CB THR A 38 -8.266 1.067 13.297 1.00 70.88 C
299
+ ATOM 298 O THR A 38 -8.102 -1.223 11.852 1.00 70.88 O
300
+ ATOM 299 CG2 THR A 38 -8.008 2.172 14.320 1.00 70.88 C
301
+ ATOM 300 OG1 THR A 38 -9.406 1.416 12.508 1.00 70.88 O
302
+ ATOM 301 N VAL A 39 -6.555 -0.497 10.406 1.00 65.31 N
303
+ ATOM 302 CA VAL A 39 -6.633 -1.670 9.547 1.00 65.31 C
304
+ ATOM 303 C VAL A 39 -5.465 -2.607 9.836 1.00 65.31 C
305
+ ATOM 304 CB VAL A 39 -6.633 -1.274 8.047 1.00 65.31 C
306
+ ATOM 305 O VAL A 39 -4.359 -2.154 10.148 1.00 65.31 O
307
+ ATOM 306 CG1 VAL A 39 -7.926 -0.545 7.688 1.00 65.31 C
308
+ ATOM 307 CG2 VAL A 39 -5.418 -0.407 7.727 1.00 65.31 C
309
+ ATOM 308 N GLU A 40 -5.770 -3.945 10.188 1.00 59.41 N
310
+ ATOM 309 CA GLU A 40 -4.777 -4.988 10.430 1.00 59.41 C
311
+ ATOM 310 C GLU A 40 -4.402 -5.711 9.141 1.00 59.41 C
312
+ ATOM 311 CB GLU A 40 -5.301 -5.992 11.461 1.00 59.41 C
313
+ ATOM 312 O GLU A 40 -5.176 -6.520 8.625 1.00 59.41 O
314
+ ATOM 313 CG GLU A 40 -5.148 -5.531 12.906 1.00 59.41 C
315
+ ATOM 314 CD GLU A 40 -5.301 -6.656 13.914 1.00 59.41 C
316
+ ATOM 315 OE1 GLU A 40 -5.012 -6.438 15.109 1.00 59.41 O
317
+ ATOM 316 OE2 GLU A 40 -5.711 -7.762 13.508 1.00 59.41 O
318
+ ATOM 317 N GLY A 41 -3.955 -5.160 8.094 1.00 58.28 N
319
+ ATOM 318 CA GLY A 41 -3.807 -5.801 6.797 1.00 58.28 C
320
+ ATOM 319 C GLY A 41 -2.393 -6.273 6.523 1.00 58.28 C
321
+ ATOM 320 O GLY A 41 -1.523 -6.188 7.395 1.00 58.28 O
322
+ ATOM 321 N VAL A 42 -2.246 -7.254 5.613 1.00 52.84 N
323
+ ATOM 322 CA VAL A 42 -1.028 -7.859 5.078 1.00 52.84 C
324
+ ATOM 323 C VAL A 42 -0.527 -7.047 3.887 1.00 52.84 C
325
+ ATOM 324 CB VAL A 42 -1.260 -9.328 4.664 1.00 52.84 C
326
+ ATOM 325 O VAL A 42 -1.324 -6.539 3.094 1.00 52.84 O
327
+ ATOM 326 CG1 VAL A 42 0.031 -9.953 4.133 1.00 52.84 C
328
+ ATOM 327 CG2 VAL A 42 -1.800 -10.141 5.844 1.00 52.84 C
329
+ ATOM 328 N TRP A 43 0.850 -6.840 4.020 1.00 57.44 N
330
+ ATOM 329 CA TRP A 43 1.610 -6.008 3.096 1.00 57.44 C
331
+ ATOM 330 C TRP A 43 2.207 -6.844 1.971 1.00 57.44 C
332
+ ATOM 331 CB TRP A 43 2.723 -5.258 3.836 1.00 57.44 C
333
+ ATOM 332 O TRP A 43 2.855 -7.863 2.223 1.00 57.44 O
334
+ ATOM 333 CG TRP A 43 2.250 -4.496 5.039 1.00 57.44 C
335
+ ATOM 334 CD1 TRP A 43 1.756 -5.016 6.203 1.00 57.44 C
336
+ ATOM 335 CD2 TRP A 43 2.221 -3.072 5.188 1.00 57.44 C
337
+ ATOM 336 CE2 TRP A 43 1.697 -2.799 6.473 1.00 57.44 C
338
+ ATOM 337 CE3 TRP A 43 2.588 -2.002 4.363 1.00 57.44 C
339
+ ATOM 338 NE1 TRP A 43 1.422 -4.000 7.066 1.00 57.44 N
340
+ ATOM 339 CH2 TRP A 43 1.899 -0.467 6.121 1.00 57.44 C
341
+ ATOM 340 CZ2 TRP A 43 1.532 -1.496 6.949 1.00 57.44 C
342
+ ATOM 341 CZ3 TRP A 43 2.424 -0.706 4.840 1.00 57.44 C
343
+ ATOM 342 N THR A 44 1.727 -6.461 0.636 1.00 56.47 N
344
+ ATOM 343 CA THR A 44 2.482 -7.125 -0.420 1.00 56.47 C
345
+ ATOM 344 C THR A 44 3.049 -6.105 -1.402 1.00 56.47 C
346
+ ATOM 345 CB THR A 44 1.607 -8.141 -1.178 1.00 56.47 C
347
+ ATOM 346 O THR A 44 2.346 -5.188 -1.828 1.00 56.47 O
348
+ ATOM 347 CG2 THR A 44 2.439 -8.961 -2.158 1.00 56.47 C
349
+ ATOM 348 OG1 THR A 44 0.990 -9.031 -0.236 1.00 56.47 O
350
+ ATOM 349 N LEU A 45 4.355 -5.938 -1.416 1.00 56.81 N
351
+ ATOM 350 CA LEU A 45 5.070 -5.129 -2.398 1.00 56.81 C
352
+ ATOM 351 C LEU A 45 5.082 -5.812 -3.760 1.00 56.81 C
353
+ ATOM 352 CB LEU A 45 6.504 -4.863 -1.935 1.00 56.81 C
354
+ ATOM 353 O LEU A 45 5.547 -6.949 -3.885 1.00 56.81 O
355
+ ATOM 354 CG LEU A 45 7.352 -3.961 -2.834 1.00 56.81 C
356
+ ATOM 355 CD1 LEU A 45 6.902 -2.510 -2.707 1.00 56.81 C
357
+ ATOM 356 CD2 LEU A 45 8.828 -4.102 -2.490 1.00 56.81 C
358
+ ATOM 357 N LYS A 46 4.172 -5.305 -4.641 1.00 60.78 N
359
+ ATOM 358 CA LYS A 46 4.340 -5.773 -6.012 1.00 60.78 C
360
+ ATOM 359 C LYS A 46 5.359 -4.922 -6.762 1.00 60.78 C
361
+ ATOM 360 CB LYS A 46 3.000 -5.754 -6.754 1.00 60.78 C
362
+ ATOM 361 O LYS A 46 5.281 -3.691 -6.754 1.00 60.78 O
363
+ ATOM 362 CG LYS A 46 2.094 -6.930 -6.414 1.00 60.78 C
364
+ ATOM 363 CD LYS A 46 0.851 -6.945 -7.297 1.00 60.78 C
365
+ ATOM 364 CE LYS A 46 -0.079 -8.094 -6.934 1.00 60.78 C
366
+ ATOM 365 NZ LYS A 46 -1.284 -8.133 -7.812 1.00 60.78 N
367
+ ATOM 366 N ASP A 47 6.555 -5.480 -7.020 1.00 59.50 N
368
+ ATOM 367 CA ASP A 47 7.703 -4.836 -7.648 1.00 59.50 C
369
+ ATOM 368 C ASP A 47 7.273 -3.998 -8.852 1.00 59.50 C
370
+ ATOM 369 CB ASP A 47 8.734 -5.883 -8.078 1.00 59.50 C
371
+ ATOM 370 O ASP A 47 7.867 -2.955 -9.133 1.00 59.50 O
372
+ ATOM 371 CG ASP A 47 9.977 -5.883 -7.215 1.00 59.50 C
373
+ ATOM 372 OD1 ASP A 47 10.094 -5.027 -6.309 1.00 59.50 O
374
+ ATOM 373 OD2 ASP A 47 10.859 -6.738 -7.441 1.00 59.50 O
375
+ ATOM 374 N GLU A 48 6.039 -4.312 -9.398 1.00 55.47 N
376
+ ATOM 375 CA GLU A 48 5.699 -3.682 -10.672 1.00 55.47 C
377
+ ATOM 376 C GLU A 48 4.742 -2.510 -10.461 1.00 55.47 C
378
+ ATOM 377 CB GLU A 48 5.082 -4.699 -11.633 1.00 55.47 C
379
+ ATOM 378 O GLU A 48 4.902 -1.457 -11.086 1.00 55.47 O
380
+ ATOM 379 CG GLU A 48 6.051 -5.789 -12.078 1.00 55.47 C
381
+ ATOM 380 CD GLU A 48 5.414 -6.812 -13.000 1.00 55.47 C
382
+ ATOM 381 OE1 GLU A 48 6.137 -7.688 -13.531 1.00 55.47 O
383
+ ATOM 382 OE2 GLU A 48 4.180 -6.742 -13.203 1.00 55.47 O
384
+ ATOM 383 N ILE A 49 4.043 -2.441 -9.383 1.00 54.66 N
385
+ ATOM 384 CA ILE A 49 3.080 -1.367 -9.156 1.00 54.66 C
386
+ ATOM 385 C ILE A 49 2.861 -1.177 -7.660 1.00 54.66 C
387
+ ATOM 386 CB ILE A 49 1.736 -1.654 -9.867 1.00 54.66 C
388
+ ATOM 387 O ILE A 49 2.299 -0.166 -7.230 1.00 54.66 O
389
+ ATOM 388 CG1 ILE A 49 1.979 -2.178 -11.289 1.00 54.66 C
390
+ ATOM 389 CG2 ILE A 49 0.858 -0.400 -9.883 1.00 54.66 C
391
+ ATOM 390 CD1 ILE A 49 0.718 -2.645 -12.000 1.00 54.66 C
392
+ ATOM 391 N LYS A 50 3.729 -1.769 -6.863 1.00 55.09 N
393
+ ATOM 392 CA LYS A 50 3.699 -1.780 -5.402 1.00 55.09 C
394
+ ATOM 393 C LYS A 50 2.314 -1.413 -4.879 1.00 55.09 C
395
+ ATOM 394 CB LYS A 50 4.746 -0.819 -4.836 1.00 55.09 C
396
+ ATOM 395 O LYS A 50 2.078 -0.270 -4.480 1.00 55.09 O
397
+ ATOM 396 CG LYS A 50 6.180 -1.174 -5.211 1.00 55.09 C
398
+ ATOM 397 CD LYS A 50 7.184 -0.295 -4.477 1.00 55.09 C
399
+ ATOM 398 CE LYS A 50 8.617 -0.629 -4.871 1.00 55.09 C
400
+ ATOM 399 NZ LYS A 50 9.609 0.063 -3.996 1.00 55.09 N
401
+ ATOM 400 N THR A 51 1.278 -2.059 -5.117 1.00 50.03 N
402
+ ATOM 401 CA THR A 51 -0.123 -1.925 -4.734 1.00 50.03 C
403
+ ATOM 402 C THR A 51 -0.400 -2.668 -3.430 1.00 50.03 C
404
+ ATOM 403 CB THR A 51 -1.057 -2.455 -5.840 1.00 50.03 C
405
+ ATOM 404 O THR A 51 0.219 -3.697 -3.152 1.00 50.03 O
406
+ ATOM 405 CG2 THR A 51 -2.172 -1.459 -6.141 1.00 50.03 C
407
+ ATOM 406 OG1 THR A 51 -0.296 -2.680 -7.031 1.00 50.03 O
408
+ ATOM 407 N PHE A 52 -1.250 -1.908 -2.461 1.00 53.69 N
409
+ ATOM 408 CA PHE A 52 -1.730 -2.301 -1.143 1.00 53.69 C
410
+ ATOM 409 C PHE A 52 -3.189 -2.736 -1.205 1.00 53.69 C
411
+ ATOM 410 CB PHE A 52 -1.569 -1.149 -0.145 1.00 53.69 C
412
+ ATOM 411 O PHE A 52 -4.020 -2.057 -1.812 1.00 53.69 O
413
+ ATOM 412 CG PHE A 52 -0.137 -0.844 0.202 1.00 53.69 C
414
+ ATOM 413 CD1 PHE A 52 0.483 -1.475 1.273 1.00 53.69 C
415
+ ATOM 414 CD2 PHE A 52 0.589 0.076 -0.544 1.00 53.69 C
416
+ ATOM 415 CE1 PHE A 52 1.809 -1.193 1.597 1.00 53.69 C
417
+ ATOM 416 CE2 PHE A 52 1.914 0.362 -0.227 1.00 53.69 C
418
+ ATOM 417 CZ PHE A 52 2.521 -0.273 0.844 1.00 53.69 C
419
+ ATOM 418 N THR A 53 -3.467 -3.975 -0.792 1.00 53.28 N
420
+ ATOM 419 CA THR A 53 -4.848 -4.410 -0.631 1.00 53.28 C
421
+ ATOM 420 C THR A 53 -5.137 -4.770 0.825 1.00 53.28 C
422
+ ATOM 421 CB THR A 53 -5.160 -5.621 -1.531 1.00 53.28 C
423
+ ATOM 422 O THR A 53 -4.340 -5.453 1.470 1.00 53.28 O
424
+ ATOM 423 CG2 THR A 53 -6.641 -5.988 -1.469 1.00 53.28 C
425
+ ATOM 424 OG1 THR A 53 -4.816 -5.305 -2.885 1.00 53.28 O
426
+ ATOM 425 N VAL A 54 -5.957 -4.004 1.527 1.00 50.19 N
427
+ ATOM 426 CA VAL A 54 -6.453 -4.277 2.871 1.00 50.19 C
428
+ ATOM 427 C VAL A 54 -7.750 -5.074 2.791 1.00 50.19 C
429
+ ATOM 428 CB VAL A 54 -6.676 -2.973 3.670 1.00 50.19 C
430
+ ATOM 429 O VAL A 54 -8.680 -4.695 2.072 1.00 50.19 O
431
+ ATOM 430 CG1 VAL A 54 -7.191 -3.281 5.074 1.00 50.19 C
432
+ ATOM 431 CG2 VAL A 54 -5.383 -2.162 3.740 1.00 50.19 C
433
+ ATOM 432 N THR A 55 -7.762 -6.395 3.256 1.00 52.41 N
434
+ ATOM 433 CA THR A 55 -8.992 -7.180 3.326 1.00 52.41 C
435
+ ATOM 434 C THR A 55 -9.391 -7.422 4.777 1.00 52.41 C
436
+ ATOM 435 CB THR A 55 -8.836 -8.523 2.600 1.00 52.41 C
437
+ ATOM 436 O THR A 55 -8.531 -7.625 5.641 1.00 52.41 O
438
+ ATOM 437 CG2 THR A 55 -10.195 -9.109 2.227 1.00 52.41 C
439
+ ATOM 438 OG1 THR A 55 -8.070 -8.336 1.405 1.00 52.41 O
440
+ ATOM 439 N GLU A 56 -10.422 -6.707 5.418 1.00 53.28 N
441
+ ATOM 440 CA GLU A 56 -10.945 -7.211 6.688 1.00 53.28 C
442
+ ATOM 441 C GLU A 56 -10.742 -8.719 6.805 1.00 53.28 C
443
+ ATOM 442 CB GLU A 56 -12.422 -6.863 6.836 1.00 53.28 C
444
+ ATOM 443 O GLU A 56 -10.898 -9.453 5.824 1.00 53.28 O
445
+ ATOM 444 CG GLU A 56 -12.680 -5.426 7.258 1.00 53.28 C
446
+ ATOM 445 CD GLU A 56 -14.156 -5.117 7.473 1.00 53.28 C
447
+ ATOM 446 OE1 GLU A 56 -14.469 -4.195 8.258 1.00 53.28 O
448
+ ATOM 447 OE2 GLU A 56 -15.000 -5.801 6.852 1.00 53.28 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_008_alphafold2_ptm_model_4_seed_000_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_008_alphafold2_ptm_model_4_seed_000.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 61.317499999999995,
6
+ "mean_plddt_core": 63.92999999999999,
7
+ "mean_plddt_switch_3A": 64.4285,
8
+ "mean_plddt_switch_2A": 64.00190476190475,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.1750310783244124,
12
+ "rmsd_switch_3A": 8.959502582520493,
13
+ "rmsd_switch_2A": 9.066771892463988,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.4129,
18
+ "tmalign_tm2": 0.4129,
19
+ "tmalign_aligned_len": 37,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 2.200123981131155,
25
+ "rmsd_switch_3A": 2.1661158606519697,
26
+ "rmsd_switch_2A": 2.17385052274564,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.60456,
31
+ "tmalign_tm2": 0.60456,
32
+ "tmalign_aligned_len": 54,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_009_alphafold2_ptm_model_3_seed_000.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -3.688 16.391 13.359 1.00 43.50 N
3
+ ATOM 2 CA THR A 1 -2.812 15.352 13.883 1.00 43.50 C
4
+ ATOM 3 C THR A 1 -2.424 14.375 12.781 1.00 43.50 C
5
+ ATOM 4 CB THR A 1 -3.480 14.594 15.039 1.00 43.50 C
6
+ ATOM 5 O THR A 1 -3.270 13.961 11.984 1.00 43.50 O
7
+ ATOM 6 CG2 THR A 1 -2.439 13.922 15.930 1.00 43.50 C
8
+ ATOM 7 OG1 THR A 1 -4.246 15.516 15.828 1.00 43.50 O
9
+ ATOM 8 N THR A 2 -1.283 14.461 12.109 1.00 40.22 N
10
+ ATOM 9 CA THR A 2 -0.718 13.633 11.047 1.00 40.22 C
11
+ ATOM 10 C THR A 2 -0.254 12.289 11.594 1.00 40.22 C
12
+ ATOM 11 CB THR A 2 0.462 14.344 10.359 1.00 40.22 C
13
+ ATOM 12 O THR A 2 0.429 12.227 12.617 1.00 40.22 O
14
+ ATOM 13 CG2 THR A 2 0.826 13.656 9.047 1.00 40.22 C
15
+ ATOM 14 OG1 THR A 2 0.101 15.703 10.086 1.00 40.22 O
16
+ ATOM 15 N TYR A 3 -1.041 11.258 11.492 1.00 35.56 N
17
+ ATOM 16 CA TYR A 3 -0.623 9.930 11.922 1.00 35.56 C
18
+ ATOM 17 C TYR A 3 0.215 9.250 10.844 1.00 35.56 C
19
+ ATOM 18 CB TYR A 3 -1.842 9.070 12.258 1.00 35.56 C
20
+ ATOM 19 O TYR A 3 -0.039 9.414 9.656 1.00 35.56 O
21
+ ATOM 20 CG TYR A 3 -2.645 9.586 13.430 1.00 35.56 C
22
+ ATOM 21 CD1 TYR A 3 -2.332 9.211 14.734 1.00 35.56 C
23
+ ATOM 22 CD2 TYR A 3 -3.719 10.445 13.234 1.00 35.56 C
24
+ ATOM 23 CE1 TYR A 3 -3.070 9.680 15.812 1.00 35.56 C
25
+ ATOM 24 CE2 TYR A 3 -4.465 10.922 14.305 1.00 35.56 C
26
+ ATOM 25 OH TYR A 3 -4.867 11.008 16.656 1.00 35.56 O
27
+ ATOM 26 CZ TYR A 3 -4.133 10.539 15.586 1.00 35.56 C
28
+ ATOM 27 N LYS A 4 1.412 9.008 11.180 1.00 45.44 N
29
+ ATOM 28 CA LYS A 4 2.342 8.180 10.422 1.00 45.44 C
30
+ ATOM 29 C LYS A 4 2.086 6.695 10.680 1.00 45.44 C
31
+ ATOM 30 CB LYS A 4 3.787 8.531 10.773 1.00 45.44 C
32
+ ATOM 31 O LYS A 4 1.978 6.266 11.828 1.00 45.44 O
33
+ ATOM 32 CG LYS A 4 4.820 7.891 9.859 1.00 45.44 C
34
+ ATOM 33 CD LYS A 4 6.234 8.336 10.219 1.00 45.44 C
35
+ ATOM 34 CE LYS A 4 7.273 7.645 9.344 1.00 45.44 C
36
+ ATOM 35 NZ LYS A 4 8.664 8.078 9.688 1.00 45.44 N
37
+ ATOM 36 N LEU A 5 1.457 6.039 9.602 1.00 52.72 N
38
+ ATOM 37 CA LEU A 5 1.356 4.590 9.742 1.00 52.72 C
39
+ ATOM 38 C LEU A 5 2.508 3.895 9.023 1.00 52.72 C
40
+ ATOM 39 CB LEU A 5 0.019 4.090 9.188 1.00 52.72 C
41
+ ATOM 40 O LEU A 5 2.721 4.109 7.828 1.00 52.72 O
42
+ ATOM 41 CG LEU A 5 -0.294 2.609 9.414 1.00 52.72 C
43
+ ATOM 42 CD1 LEU A 5 -0.504 2.328 10.898 1.00 52.72 C
44
+ ATOM 43 CD2 LEU A 5 -1.520 2.195 8.602 1.00 52.72 C
45
+ ATOM 44 N ILE A 6 3.484 3.471 9.766 1.00 56.44 N
46
+ ATOM 45 CA ILE A 6 4.613 2.676 9.297 1.00 56.44 C
47
+ ATOM 46 C ILE A 6 4.262 1.190 9.367 1.00 56.44 C
48
+ ATOM 47 CB ILE A 6 5.891 2.963 10.117 1.00 56.44 C
49
+ ATOM 48 O ILE A 6 3.885 0.684 10.422 1.00 56.44 O
50
+ ATOM 49 CG1 ILE A 6 6.230 4.457 10.070 1.00 56.44 C
51
+ ATOM 50 CG2 ILE A 6 7.059 2.115 9.617 1.00 56.44 C
52
+ ATOM 51 CD1 ILE A 6 7.359 4.867 11.008 1.00 56.44 C
53
+ ATOM 52 N LEU A 7 3.908 0.714 8.156 1.00 56.94 N
54
+ ATOM 53 CA LEU A 7 3.676 -0.726 8.156 1.00 56.94 C
55
+ ATOM 54 C LEU A 7 4.988 -1.489 8.016 1.00 56.94 C
56
+ ATOM 55 CB LEU A 7 2.717 -1.117 7.027 1.00 56.94 C
57
+ ATOM 56 O LEU A 7 5.816 -1.152 7.164 1.00 56.94 O
58
+ ATOM 57 CG LEU A 7 1.275 -0.627 7.164 1.00 56.94 C
59
+ ATOM 58 CD1 LEU A 7 0.555 -0.724 5.824 1.00 56.94 C
60
+ ATOM 59 CD2 LEU A 7 0.536 -1.426 8.234 1.00 56.94 C
61
+ ATOM 60 N ASN A 8 5.445 -2.105 9.070 1.00 55.00 N
62
+ ATOM 61 CA ASN A 8 6.570 -3.031 9.008 1.00 55.00 C
63
+ ATOM 62 C ASN A 8 6.195 -4.320 8.281 1.00 55.00 C
64
+ ATOM 63 CB ASN A 8 7.094 -3.342 10.406 1.00 55.00 C
65
+ ATOM 64 O ASN A 8 5.328 -5.066 8.742 1.00 55.00 O
66
+ ATOM 65 CG ASN A 8 8.469 -3.988 10.391 1.00 55.00 C
67
+ ATOM 66 ND2 ASN A 8 9.227 -3.801 11.461 1.00 55.00 N
68
+ ATOM 67 OD1 ASN A 8 8.844 -4.652 9.422 1.00 55.00 O
69
+ ATOM 68 N LEU A 9 6.480 -4.395 7.086 1.00 50.62 N
70
+ ATOM 69 CA LEU A 9 6.223 -5.520 6.191 1.00 50.62 C
71
+ ATOM 70 C LEU A 9 6.684 -6.832 6.816 1.00 50.62 C
72
+ ATOM 71 CB LEU A 9 6.926 -5.309 4.848 1.00 50.62 C
73
+ ATOM 72 O LEU A 9 6.195 -7.902 6.457 1.00 50.62 O
74
+ ATOM 73 CG LEU A 9 6.379 -4.184 3.967 1.00 50.62 C
75
+ ATOM 74 CD1 LEU A 9 7.398 -3.799 2.900 1.00 50.62 C
76
+ ATOM 75 CD2 LEU A 9 5.059 -4.602 3.324 1.00 50.62 C
77
+ ATOM 76 N LYS A 10 7.586 -6.730 7.730 1.00 55.31 N
78
+ ATOM 77 CA LYS A 10 7.988 -7.980 8.375 1.00 55.31 C
79
+ ATOM 78 C LYS A 10 6.844 -8.578 9.180 1.00 55.31 C
80
+ ATOM 79 CB LYS A 10 9.203 -7.754 9.273 1.00 55.31 C
81
+ ATOM 80 O LYS A 10 6.719 -9.805 9.281 1.00 55.31 O
82
+ ATOM 81 CG LYS A 10 10.539 -7.887 8.555 1.00 55.31 C
83
+ ATOM 82 CD LYS A 10 11.711 -7.816 9.523 1.00 55.31 C
84
+ ATOM 83 CE LYS A 10 13.047 -7.859 8.797 1.00 55.31 C
85
+ ATOM 84 NZ LYS A 10 14.195 -7.871 9.750 1.00 55.31 N
86
+ ATOM 85 N GLN A 11 5.914 -7.664 9.594 1.00 53.34 N
87
+ ATOM 86 CA GLN A 11 4.820 -8.180 10.414 1.00 53.34 C
88
+ ATOM 87 C GLN A 11 3.578 -8.445 9.570 1.00 53.34 C
89
+ ATOM 88 CB GLN A 11 4.488 -7.203 11.547 1.00 53.34 C
90
+ ATOM 89 O GLN A 11 2.645 -9.109 10.016 1.00 53.34 O
91
+ ATOM 90 CG GLN A 11 5.535 -7.164 12.648 1.00 53.34 C
92
+ ATOM 91 CD GLN A 11 5.039 -6.465 13.906 1.00 53.34 C
93
+ ATOM 92 NE2 GLN A 11 5.582 -6.852 15.055 1.00 53.34 N
94
+ ATOM 93 OE1 GLN A 11 4.176 -5.586 13.836 1.00 53.34 O
95
+ ATOM 94 N ALA A 12 3.443 -7.793 8.281 1.00 56.81 N
96
+ ATOM 95 CA ALA A 12 2.381 -8.039 7.309 1.00 56.81 C
97
+ ATOM 96 C ALA A 12 2.504 -9.430 6.703 1.00 56.81 C
98
+ ATOM 97 CB ALA A 12 2.410 -6.977 6.207 1.00 56.81 C
99
+ ATOM 98 O ALA A 12 3.609 -9.961 6.559 1.00 56.81 O
100
+ ATOM 99 N LYS A 13 1.948 -10.352 7.449 1.00 55.97 N
101
+ ATOM 100 CA LYS A 13 2.004 -11.773 7.117 1.00 55.97 C
102
+ ATOM 101 C LYS A 13 3.102 -12.062 6.098 1.00 55.97 C
103
+ ATOM 102 CB LYS A 13 0.653 -12.258 6.582 1.00 55.97 C
104
+ ATOM 103 O LYS A 13 3.129 -11.461 5.023 1.00 55.97 O
105
+ ATOM 104 CG LYS A 13 -0.331 -12.672 7.668 1.00 55.97 C
106
+ ATOM 105 CD LYS A 13 -1.512 -13.438 7.086 1.00 55.97 C
107
+ ATOM 106 CE LYS A 13 -2.514 -13.820 8.164 1.00 55.97 C
108
+ ATOM 107 NZ LYS A 13 -3.635 -14.641 7.613 1.00 55.97 N
109
+ ATOM 108 N GLU A 14 4.348 -12.078 6.535 1.00 49.09 N
110
+ ATOM 109 CA GLU A 14 5.555 -12.508 5.836 1.00 49.09 C
111
+ ATOM 110 C GLU A 14 5.215 -13.227 4.535 1.00 49.09 C
112
+ ATOM 111 CB GLU A 14 6.398 -13.422 6.734 1.00 49.09 C
113
+ ATOM 112 O GLU A 14 5.918 -13.078 3.533 1.00 49.09 O
114
+ ATOM 113 CG GLU A 14 7.445 -12.680 7.551 1.00 49.09 C
115
+ ATOM 114 CD GLU A 14 8.305 -13.602 8.406 1.00 49.09 C
116
+ ATOM 115 OE1 GLU A 14 9.203 -13.102 9.125 1.00 49.09 O
117
+ ATOM 116 OE2 GLU A 14 8.086 -14.828 8.352 1.00 49.09 O
118
+ ATOM 117 N GLU A 15 4.008 -13.898 4.543 1.00 50.72 N
119
+ ATOM 118 CA GLU A 15 3.680 -14.664 3.348 1.00 50.72 C
120
+ ATOM 119 C GLU A 15 3.223 -13.758 2.213 1.00 50.72 C
121
+ ATOM 120 CB GLU A 15 2.600 -15.703 3.654 1.00 50.72 C
122
+ ATOM 121 O GLU A 15 3.541 -14.000 1.047 1.00 50.72 O
123
+ ATOM 122 CG GLU A 15 3.125 -17.125 3.756 1.00 50.72 C
124
+ ATOM 123 CD GLU A 15 2.066 -18.141 4.184 1.00 50.72 C
125
+ ATOM 124 OE1 GLU A 15 2.100 -19.297 3.707 1.00 50.72 O
126
+ ATOM 125 OE2 GLU A 15 1.196 -17.766 5.000 1.00 50.72 O
127
+ ATOM 126 N ALA A 16 2.604 -12.703 2.574 1.00 55.56 N
128
+ ATOM 127 CA ALA A 16 2.037 -11.805 1.569 1.00 55.56 C
129
+ ATOM 128 C ALA A 16 3.105 -10.883 0.988 1.00 55.56 C
130
+ ATOM 129 CB ALA A 16 0.900 -10.984 2.170 1.00 55.56 C
131
+ ATOM 130 O ALA A 16 3.090 -10.578 -0.207 1.00 55.56 O
132
+ ATOM 131 N ILE A 17 4.277 -10.633 1.815 1.00 52.38 N
133
+ ATOM 132 CA ILE A 17 5.320 -9.703 1.406 1.00 52.38 C
134
+ ATOM 133 C ILE A 17 6.344 -10.422 0.530 1.00 52.38 C
135
+ ATOM 134 CB ILE A 17 6.020 -9.062 2.629 1.00 52.38 C
136
+ ATOM 135 O ILE A 17 6.902 -9.828 -0.396 1.00 52.38 O
137
+ ATOM 136 CG1 ILE A 17 4.996 -8.328 3.502 1.00 52.38 C
138
+ ATOM 137 CG2 ILE A 17 7.137 -8.117 2.180 1.00 52.38 C
139
+ ATOM 138 CD1 ILE A 17 5.582 -7.754 4.785 1.00 52.38 C
140
+ ATOM 139 N LYS A 18 6.645 -11.727 0.819 1.00 55.31 N
141
+ ATOM 140 CA LYS A 18 7.602 -12.508 0.035 1.00 55.31 C
142
+ ATOM 141 C LYS A 18 7.160 -12.609 -1.423 1.00 55.31 C
143
+ ATOM 142 CB LYS A 18 7.773 -13.906 0.630 1.00 55.31 C
144
+ ATOM 143 O LYS A 18 8.000 -12.688 -2.324 1.00 55.31 O
145
+ ATOM 144 CG LYS A 18 9.203 -14.227 1.044 1.00 55.31 C
146
+ ATOM 145 CD LYS A 18 9.305 -15.633 1.632 1.00 55.31 C
147
+ ATOM 146 CE LYS A 18 10.727 -15.930 2.102 1.00 55.31 C
148
+ ATOM 147 NZ LYS A 18 10.844 -17.312 2.646 1.00 55.31 N
149
+ ATOM 148 N GLU A 19 5.906 -12.227 -1.660 1.00 55.19 N
150
+ ATOM 149 CA GLU A 19 5.430 -12.328 -3.037 1.00 55.19 C
151
+ ATOM 150 C GLU A 19 5.426 -10.969 -3.721 1.00 55.19 C
152
+ ATOM 151 CB GLU A 19 4.027 -12.945 -3.076 1.00 55.19 C
153
+ ATOM 152 O GLU A 19 5.137 -10.867 -4.918 1.00 55.19 O
154
+ ATOM 153 CG GLU A 19 4.008 -14.453 -2.873 1.00 55.19 C
155
+ ATOM 154 CD GLU A 19 2.820 -15.133 -3.537 1.00 55.19 C
156
+ ATOM 155 OE1 GLU A 19 3.018 -16.156 -4.230 1.00 55.19 O
157
+ ATOM 156 OE2 GLU A 19 1.686 -14.633 -3.361 1.00 55.19 O
158
+ ATOM 157 N LEU A 20 5.789 -9.922 -2.898 1.00 57.72 N
159
+ ATOM 158 CA LEU A 20 5.750 -8.617 -3.553 1.00 57.72 C
160
+ ATOM 159 C LEU A 20 6.895 -8.477 -4.547 1.00 57.72 C
161
+ ATOM 160 CB LEU A 20 5.816 -7.496 -2.516 1.00 57.72 C
162
+ ATOM 161 O LEU A 20 8.062 -8.586 -4.176 1.00 57.72 O
163
+ ATOM 162 CG LEU A 20 4.535 -7.230 -1.723 1.00 57.72 C
164
+ ATOM 163 CD1 LEU A 20 4.867 -6.578 -0.384 1.00 57.72 C
165
+ ATOM 164 CD2 LEU A 20 3.580 -6.352 -2.527 1.00 57.72 C
166
+ ATOM 165 N VAL A 21 6.734 -8.984 -5.656 1.00 62.97 N
167
+ ATOM 166 CA VAL A 21 7.613 -9.227 -6.797 1.00 62.97 C
168
+ ATOM 167 C VAL A 21 8.062 -7.891 -7.387 1.00 62.97 C
169
+ ATOM 168 CB VAL A 21 6.918 -10.078 -7.879 1.00 62.97 C
170
+ ATOM 169 O VAL A 21 9.227 -7.738 -7.762 1.00 62.97 O
171
+ ATOM 170 CG1 VAL A 21 7.945 -10.656 -8.852 1.00 62.97 C
172
+ ATOM 171 CG2 VAL A 21 6.094 -11.195 -7.234 1.00 62.97 C
173
+ ATOM 172 N ASP A 22 7.246 -6.805 -7.148 1.00 71.56 N
174
+ ATOM 173 CA ASP A 22 7.617 -5.520 -7.727 1.00 71.56 C
175
+ ATOM 174 C ASP A 22 6.805 -4.383 -7.109 1.00 71.56 C
176
+ ATOM 175 CB ASP A 22 7.426 -5.535 -9.242 1.00 71.56 C
177
+ ATOM 176 O ASP A 22 5.836 -4.629 -6.387 1.00 71.56 O
178
+ ATOM 177 CG ASP A 22 5.980 -5.746 -9.656 1.00 71.56 C
179
+ ATOM 178 OD1 ASP A 22 5.117 -4.918 -9.297 1.00 71.56 O
180
+ ATOM 179 OD2 ASP A 22 5.703 -6.750 -10.352 1.00 71.56 O
181
+ ATOM 180 N ALA A 23 7.270 -3.152 -7.184 1.00 66.00 N
182
+ ATOM 181 CA ALA A 23 6.730 -1.930 -6.594 1.00 66.00 C
183
+ ATOM 182 C ALA A 23 5.238 -1.798 -6.871 1.00 66.00 C
184
+ ATOM 183 CB ALA A 23 7.480 -0.709 -7.121 1.00 66.00 C
185
+ ATOM 184 O ALA A 23 4.473 -1.375 -6.004 1.00 66.00 O
186
+ ATOM 185 N GLY A 24 4.789 -2.275 -8.062 1.00 69.81 N
187
+ ATOM 186 CA GLY A 24 3.389 -2.184 -8.445 1.00 69.81 C
188
+ ATOM 187 C GLY A 24 2.484 -3.084 -7.629 1.00 69.81 C
189
+ ATOM 188 O GLY A 24 1.407 -2.666 -7.199 1.00 69.81 O
190
+ ATOM 189 N THR A 25 2.930 -4.359 -7.352 1.00 73.19 N
191
+ ATOM 190 CA THR A 25 2.178 -5.316 -6.551 1.00 73.19 C
192
+ ATOM 191 C THR A 25 2.189 -4.914 -5.078 1.00 73.19 C
193
+ ATOM 192 CB THR A 25 2.744 -6.738 -6.699 1.00 73.19 C
194
+ ATOM 193 O THR A 25 1.184 -5.066 -4.379 1.00 73.19 O
195
+ ATOM 194 CG2 THR A 25 1.864 -7.762 -5.988 1.00 73.19 C
196
+ ATOM 195 OG1 THR A 25 2.816 -7.074 -8.094 1.00 73.19 O
197
+ ATOM 196 N ALA A 26 3.295 -4.355 -4.684 1.00 70.50 N
198
+ ATOM 197 CA ALA A 26 3.426 -3.881 -3.307 1.00 70.50 C
199
+ ATOM 198 C ALA A 26 2.430 -2.762 -3.014 1.00 70.50 C
200
+ ATOM 199 CB ALA A 26 4.852 -3.404 -3.041 1.00 70.50 C
201
+ ATOM 200 O ALA A 26 1.791 -2.750 -1.960 1.00 70.50 O
202
+ ATOM 201 N GLU A 27 2.254 -1.836 -3.957 1.00 69.38 N
203
+ ATOM 202 CA GLU A 27 1.325 -0.721 -3.797 1.00 69.38 C
204
+ ATOM 203 C GLU A 27 -0.111 -1.215 -3.650 1.00 69.38 C
205
+ ATOM 204 CB GLU A 27 1.432 0.243 -4.980 1.00 69.38 C
206
+ ATOM 205 O GLU A 27 -0.856 -0.729 -2.797 1.00 69.38 O
207
+ ATOM 206 CG GLU A 27 0.616 1.517 -4.812 1.00 69.38 C
208
+ ATOM 207 CD GLU A 27 0.834 2.521 -5.934 1.00 69.38 C
209
+ ATOM 208 OE1 GLU A 27 0.270 3.637 -5.867 1.00 69.38 O
210
+ ATOM 209 OE2 GLU A 27 1.575 2.191 -6.883 1.00 69.38 O
211
+ ATOM 210 N LYS A 28 -0.533 -2.195 -4.527 1.00 75.88 N
212
+ ATOM 211 CA LYS A 28 -1.890 -2.732 -4.492 1.00 75.88 C
213
+ ATOM 212 C LYS A 28 -2.174 -3.424 -3.162 1.00 75.88 C
214
+ ATOM 213 CB LYS A 28 -2.109 -3.709 -5.648 1.00 75.88 C
215
+ ATOM 214 O LYS A 28 -3.258 -3.271 -2.596 1.00 75.88 O
216
+ ATOM 215 CG LYS A 28 -2.338 -3.035 -6.992 1.00 75.88 C
217
+ ATOM 216 CD LYS A 28 -2.670 -4.051 -8.078 1.00 75.88 C
218
+ ATOM 217 CE LYS A 28 -2.861 -3.383 -9.430 1.00 75.88 C
219
+ ATOM 218 NZ LYS A 28 -3.100 -4.383 -10.516 1.00 75.88 N
220
+ ATOM 219 N TYR A 29 -1.221 -4.266 -2.711 1.00 72.81 N
221
+ ATOM 220 CA TYR A 29 -1.368 -4.961 -1.438 1.00 72.81 C
222
+ ATOM 221 C TYR A 29 -1.446 -3.975 -0.281 1.00 72.81 C
223
+ ATOM 222 CB TYR A 29 -0.204 -5.934 -1.220 1.00 72.81 C
224
+ ATOM 223 O TYR A 29 -2.270 -4.133 0.624 1.00 72.81 O
225
+ ATOM 224 CG TYR A 29 -0.570 -7.145 -0.395 1.00 72.81 C
226
+ ATOM 225 CD1 TYR A 29 -0.277 -7.199 0.966 1.00 72.81 C
227
+ ATOM 226 CD2 TYR A 29 -1.207 -8.234 -0.975 1.00 72.81 C
228
+ ATOM 227 CE1 TYR A 29 -0.610 -8.312 1.729 1.00 72.81 C
229
+ ATOM 228 CE2 TYR A 29 -1.545 -9.352 -0.222 1.00 72.81 C
230
+ ATOM 229 OH TYR A 29 -1.576 -10.492 1.879 1.00 72.81 O
231
+ ATOM 230 CZ TYR A 29 -1.243 -9.383 1.128 1.00 72.81 C
232
+ ATOM 231 N PHE A 30 -0.676 -3.039 -0.480 1.00 69.06 N
233
+ ATOM 232 CA PHE A 30 -0.673 -2.012 0.554 1.00 69.06 C
234
+ ATOM 233 C PHE A 30 -2.020 -1.300 0.614 1.00 69.06 C
235
+ ATOM 234 CB PHE A 30 0.446 -0.996 0.302 1.00 69.06 C
236
+ ATOM 235 O PHE A 30 -2.551 -1.057 1.699 1.00 69.06 O
237
+ ATOM 236 CG PHE A 30 1.801 -1.458 0.766 1.00 69.06 C
238
+ ATOM 237 CD1 PHE A 30 2.135 -1.434 2.115 1.00 69.06 C
239
+ ATOM 238 CD2 PHE A 30 2.742 -1.918 -0.147 1.00 69.06 C
240
+ ATOM 239 CE1 PHE A 30 3.389 -1.860 2.547 1.00 69.06 C
241
+ ATOM 240 CE2 PHE A 30 3.996 -2.346 0.278 1.00 69.06 C
242
+ ATOM 241 CZ PHE A 30 4.316 -2.316 1.625 1.00 69.06 C
243
+ ATOM 242 N LYS A 31 -2.543 -0.850 -0.484 1.00 72.56 N
244
+ ATOM 243 CA LYS A 31 -3.838 -0.179 -0.535 1.00 72.56 C
245
+ ATOM 244 C LYS A 31 -4.938 -1.055 0.062 1.00 72.56 C
246
+ ATOM 245 CB LYS A 31 -4.191 0.196 -1.976 1.00 72.56 C
247
+ ATOM 246 O LYS A 31 -5.852 -0.552 0.714 1.00 72.56 O
248
+ ATOM 247 CG LYS A 31 -3.484 1.443 -2.482 1.00 72.56 C
249
+ ATOM 248 CD LYS A 31 -4.000 1.861 -3.854 1.00 72.56 C
250
+ ATOM 249 CE LYS A 31 -3.312 3.125 -4.352 1.00 72.56 C
251
+ ATOM 250 NZ LYS A 31 -3.803 3.529 -5.699 1.00 72.56 N
252
+ ATOM 251 N LEU A 32 -4.734 -2.416 -0.130 1.00 75.06 N
253
+ ATOM 252 CA LEU A 32 -5.703 -3.357 0.423 1.00 75.06 C
254
+ ATOM 253 C LEU A 32 -5.664 -3.342 1.948 1.00 75.06 C
255
+ ATOM 254 CB LEU A 32 -5.430 -4.773 -0.092 1.00 75.06 C
256
+ ATOM 255 O LEU A 32 -6.711 -3.326 2.600 1.00 75.06 O
257
+ ATOM 256 CG LEU A 32 -6.223 -5.211 -1.324 1.00 75.06 C
258
+ ATOM 257 CD1 LEU A 32 -5.418 -6.219 -2.141 1.00 75.06 C
259
+ ATOM 258 CD2 LEU A 32 -7.566 -5.797 -0.913 1.00 75.06 C
260
+ ATOM 259 N ILE A 33 -4.453 -3.441 2.502 1.00 72.19 N
261
+ ATOM 260 CA ILE A 33 -4.273 -3.439 3.949 1.00 72.19 C
262
+ ATOM 261 C ILE A 33 -4.742 -2.102 4.523 1.00 72.19 C
263
+ ATOM 262 CB ILE A 33 -2.805 -3.707 4.340 1.00 72.19 C
264
+ ATOM 263 O ILE A 33 -5.426 -2.064 5.551 1.00 72.19 O
265
+ ATOM 264 CG1 ILE A 33 -2.383 -5.113 3.902 1.00 72.19 C
266
+ ATOM 265 CG2 ILE A 33 -2.602 -3.518 5.848 1.00 72.19 C
267
+ ATOM 266 CD1 ILE A 33 -0.900 -5.402 4.090 1.00 72.19 C
268
+ ATOM 267 N ALA A 34 -4.359 -1.024 3.859 1.00 68.19 N
269
+ ATOM 268 CA ALA A 34 -4.742 0.313 4.301 1.00 68.19 C
270
+ ATOM 269 C ALA A 34 -6.258 0.482 4.289 1.00 68.19 C
271
+ ATOM 270 CB ALA A 34 -4.082 1.373 3.422 1.00 68.19 C
272
+ ATOM 271 O ALA A 34 -6.836 1.032 5.230 1.00 68.19 O
273
+ ATOM 272 N ASN A 35 -6.828 0.049 3.148 1.00 72.56 N
274
+ ATOM 273 CA ASN A 35 -8.281 0.132 3.059 1.00 72.56 C
275
+ ATOM 274 C ASN A 35 -8.961 -0.687 4.152 1.00 72.56 C
276
+ ATOM 275 CB ASN A 35 -8.758 -0.325 1.680 1.00 72.56 C
277
+ ATOM 276 O ASN A 35 -9.992 -0.279 4.691 1.00 72.56 O
278
+ ATOM 277 CG ASN A 35 -8.609 0.751 0.623 1.00 72.56 C
279
+ ATOM 278 ND2 ASN A 35 -8.562 0.341 -0.639 1.00 72.56 N
280
+ ATOM 279 OD1 ASN A 35 -8.539 1.942 0.938 1.00 72.56 O
281
+ ATOM 280 N ALA A 36 -8.352 -1.851 4.449 1.00 74.94 N
282
+ ATOM 281 CA ALA A 36 -8.875 -2.711 5.504 1.00 74.94 C
283
+ ATOM 282 C ALA A 36 -8.812 -2.020 6.859 1.00 74.94 C
284
+ ATOM 283 CB ALA A 36 -8.117 -4.031 5.543 1.00 74.94 C
285
+ ATOM 284 O ALA A 36 -9.688 -2.225 7.711 1.00 74.94 O
286
+ ATOM 285 N LYS A 37 -7.820 -1.084 6.934 1.00 69.69 N
287
+ ATOM 286 CA LYS A 37 -7.648 -0.428 8.227 1.00 69.69 C
288
+ ATOM 287 C LYS A 37 -8.289 0.958 8.227 1.00 69.69 C
289
+ ATOM 288 CB LYS A 37 -6.168 -0.321 8.586 1.00 69.69 C
290
+ ATOM 289 O LYS A 37 -8.219 1.680 9.227 1.00 69.69 O
291
+ ATOM 290 CG LYS A 37 -5.477 -1.665 8.766 1.00 69.69 C
292
+ ATOM 291 CD LYS A 37 -5.812 -2.287 10.117 1.00 69.69 C
293
+ ATOM 292 CE LYS A 37 -4.973 -3.529 10.383 1.00 69.69 C
294
+ ATOM 293 NZ LYS A 37 -5.410 -4.238 11.617 1.00 69.69 N
295
+ ATOM 294 N THR A 38 -9.062 1.301 7.051 1.00 70.06 N
296
+ ATOM 295 CA THR A 38 -9.781 2.561 6.895 1.00 70.06 C
297
+ ATOM 296 C THR A 38 -8.820 3.744 6.977 1.00 70.06 C
298
+ ATOM 297 CB THR A 38 -10.875 2.713 7.961 1.00 70.06 C
299
+ ATOM 298 O THR A 38 -9.164 4.797 7.516 1.00 70.06 O
300
+ ATOM 299 CG2 THR A 38 -12.047 1.771 7.688 1.00 70.06 C
301
+ ATOM 300 OG1 THR A 38 -10.328 2.414 9.250 1.00 70.06 O
302
+ ATOM 301 N VAL A 39 -7.570 3.496 6.613 1.00 68.00 N
303
+ ATOM 302 CA VAL A 39 -6.594 4.578 6.617 1.00 68.00 C
304
+ ATOM 303 C VAL A 39 -6.566 5.258 5.250 1.00 68.00 C
305
+ ATOM 304 CB VAL A 39 -5.180 4.070 6.984 1.00 68.00 C
306
+ ATOM 305 O VAL A 39 -6.445 4.590 4.219 1.00 68.00 O
307
+ ATOM 306 CG1 VAL A 39 -4.164 5.211 6.922 1.00 68.00 C
308
+ ATOM 307 CG2 VAL A 39 -5.191 3.434 8.375 1.00 68.00 C
309
+ ATOM 308 N GLU A 40 -7.074 6.543 5.098 1.00 66.31 N
310
+ ATOM 309 CA GLU A 40 -7.039 7.395 3.912 1.00 66.31 C
311
+ ATOM 310 C GLU A 40 -5.797 8.281 3.900 1.00 66.31 C
312
+ ATOM 311 CB GLU A 40 -8.297 8.258 3.836 1.00 66.31 C
313
+ ATOM 312 O GLU A 40 -5.418 8.844 4.930 1.00 66.31 O
314
+ ATOM 313 CG GLU A 40 -9.500 7.543 3.236 1.00 66.31 C
315
+ ATOM 314 CD GLU A 40 -10.688 8.469 2.990 1.00 66.31 C
316
+ ATOM 315 OE1 GLU A 40 -11.703 8.008 2.418 1.00 66.31 O
317
+ ATOM 316 OE2 GLU A 40 -10.602 9.656 3.375 1.00 66.31 O
318
+ ATOM 317 N GLY A 41 -4.801 8.078 2.967 1.00 63.66 N
319
+ ATOM 318 CA GLY A 41 -3.629 8.938 2.895 1.00 63.66 C
320
+ ATOM 319 C GLY A 41 -2.766 8.664 1.676 1.00 63.66 C
321
+ ATOM 320 O GLY A 41 -3.182 7.949 0.761 1.00 63.66 O
322
+ ATOM 321 N VAL A 42 -1.938 9.664 1.317 1.00 63.19 N
323
+ ATOM 322 CA VAL A 42 -0.952 9.555 0.247 1.00 63.19 C
324
+ ATOM 323 C VAL A 42 0.175 8.617 0.671 1.00 63.19 C
325
+ ATOM 324 CB VAL A 42 -0.378 10.945 -0.130 1.00 63.19 C
326
+ ATOM 325 O VAL A 42 0.756 8.781 1.747 1.00 63.19 O
327
+ ATOM 326 CG1 VAL A 42 0.649 10.812 -1.254 1.00 63.19 C
328
+ ATOM 327 CG2 VAL A 42 -1.503 11.891 -0.537 1.00 63.19 C
329
+ ATOM 328 N TRP A 43 0.346 7.605 -0.161 1.00 60.91 N
330
+ ATOM 329 CA TRP A 43 1.234 6.492 0.163 1.00 60.91 C
331
+ ATOM 330 C TRP A 43 2.553 6.609 -0.596 1.00 60.91 C
332
+ ATOM 331 CB TRP A 43 0.562 5.156 -0.159 1.00 60.91 C
333
+ ATOM 332 O TRP A 43 2.561 6.859 -1.804 1.00 60.91 O
334
+ ATOM 333 CG TRP A 43 -0.773 4.973 0.497 1.00 60.91 C
335
+ ATOM 334 CD1 TRP A 43 -1.972 5.488 0.085 1.00 60.91 C
336
+ ATOM 335 CD2 TRP A 43 -1.046 4.223 1.687 1.00 60.91 C
337
+ ATOM 336 CE2 TRP A 43 -2.432 4.328 1.938 1.00 60.91 C
338
+ ATOM 337 CE3 TRP A 43 -0.251 3.475 2.564 1.00 60.91 C
339
+ ATOM 338 NE1 TRP A 43 -2.973 5.102 0.947 1.00 60.91 N
340
+ ATOM 339 CH2 TRP A 43 -2.240 2.982 3.875 1.00 60.91 C
341
+ ATOM 340 CZ2 TRP A 43 -3.041 3.709 3.031 1.00 60.91 C
342
+ ATOM 341 CZ3 TRP A 43 -0.859 2.859 3.652 1.00 60.91 C
343
+ ATOM 342 N THR A 44 3.652 6.625 0.171 1.00 64.62 N
344
+ ATOM 343 CA THR A 44 4.941 6.609 -0.514 1.00 64.62 C
345
+ ATOM 344 C THR A 44 5.734 5.359 -0.146 1.00 64.62 C
346
+ ATOM 345 CB THR A 44 5.766 7.863 -0.175 1.00 64.62 C
347
+ ATOM 346 O THR A 44 5.812 4.992 1.028 1.00 64.62 O
348
+ ATOM 347 CG2 THR A 44 6.922 8.039 -1.153 1.00 64.62 C
349
+ ATOM 348 OG1 THR A 44 4.922 9.016 -0.237 1.00 64.62 O
350
+ ATOM 349 N LEU A 45 5.977 4.508 -1.059 1.00 62.66 N
351
+ ATOM 350 CA LEU A 45 6.820 3.332 -0.879 1.00 62.66 C
352
+ ATOM 351 C LEU A 45 8.289 3.727 -0.799 1.00 62.66 C
353
+ ATOM 352 CB LEU A 45 6.605 2.340 -2.025 1.00 62.66 C
354
+ ATOM 353 O LEU A 45 8.797 4.438 -1.670 1.00 62.66 O
355
+ ATOM 354 CG LEU A 45 7.414 1.042 -1.957 1.00 62.66 C
356
+ ATOM 355 CD1 LEU A 45 6.879 0.144 -0.845 1.00 62.66 C
357
+ ATOM 356 CD2 LEU A 45 7.379 0.319 -3.299 1.00 62.66 C
358
+ ATOM 357 N LYS A 46 8.805 3.557 0.440 1.00 64.50 N
359
+ ATOM 358 CA LYS A 46 10.258 3.721 0.508 1.00 64.50 C
360
+ ATOM 359 C LYS A 46 10.969 2.402 0.225 1.00 64.50 C
361
+ ATOM 360 CB LYS A 46 10.672 4.258 1.877 1.00 64.50 C
362
+ ATOM 361 O LYS A 46 10.789 1.421 0.949 1.00 64.50 O
363
+ ATOM 362 CG LYS A 46 10.469 5.758 2.041 1.00 64.50 C
364
+ ATOM 363 CD LYS A 46 11.070 6.266 3.344 1.00 64.50 C
365
+ ATOM 364 CE LYS A 46 10.820 7.758 3.531 1.00 64.50 C
366
+ ATOM 365 NZ LYS A 46 11.430 8.266 4.797 1.00 64.50 N
367
+ ATOM 366 N ASP A 47 11.461 2.232 -0.966 1.00 57.16 N
368
+ ATOM 367 CA ASP A 47 12.086 1.046 -1.547 1.00 57.16 C
369
+ ATOM 368 C ASP A 47 13.227 0.539 -0.669 1.00 57.16 C
370
+ ATOM 369 CB ASP A 47 12.594 1.345 -2.957 1.00 57.16 C
371
+ ATOM 370 O ASP A 47 13.484 -0.665 -0.612 1.00 57.16 O
372
+ ATOM 371 CG ASP A 47 12.805 0.092 -3.789 1.00 57.16 C
373
+ ATOM 372 OD1 ASP A 47 12.227 -0.964 -3.461 1.00 57.16 O
374
+ ATOM 373 OD2 ASP A 47 13.562 0.161 -4.781 1.00 57.16 O
375
+ ATOM 374 N GLU A 48 13.852 1.367 0.125 1.00 63.62 N
376
+ ATOM 375 CA GLU A 48 15.086 0.994 0.798 1.00 63.62 C
377
+ ATOM 376 C GLU A 48 14.812 0.122 2.020 1.00 63.62 C
378
+ ATOM 377 CB GLU A 48 15.875 2.242 1.209 1.00 63.62 C
379
+ ATOM 378 O GLU A 48 15.562 -0.816 2.301 1.00 63.62 O
380
+ ATOM 379 CG GLU A 48 16.500 2.986 0.040 1.00 63.62 C
381
+ ATOM 380 CD GLU A 48 17.312 4.199 0.467 1.00 63.62 C
382
+ ATOM 381 OE1 GLU A 48 17.969 4.820 -0.394 1.00 63.62 O
383
+ ATOM 382 OE2 GLU A 48 17.281 4.531 1.674 1.00 63.62 O
384
+ ATOM 383 N ILE A 49 13.656 0.217 2.611 1.00 59.84 N
385
+ ATOM 384 CA ILE A 49 13.312 -0.576 3.787 1.00 59.84 C
386
+ ATOM 385 C ILE A 49 11.906 -1.143 3.639 1.00 59.84 C
387
+ ATOM 386 CB ILE A 49 13.422 0.260 5.082 1.00 59.84 C
388
+ ATOM 387 O ILE A 49 11.414 -1.848 4.527 1.00 59.84 O
389
+ ATOM 388 CG1 ILE A 49 12.617 1.558 4.949 1.00 59.84 C
390
+ ATOM 389 CG2 ILE A 49 14.891 0.557 5.414 1.00 59.84 C
391
+ ATOM 390 CD1 ILE A 49 12.453 2.320 6.258 1.00 59.84 C
392
+ ATOM 391 N LYS A 50 11.477 -0.997 2.355 1.00 58.22 N
393
+ ATOM 392 CA LYS A 50 10.125 -1.479 2.059 1.00 58.22 C
394
+ ATOM 393 C LYS A 50 9.125 -0.980 3.092 1.00 58.22 C
395
+ ATOM 394 CB LYS A 50 10.109 -3.008 2.000 1.00 58.22 C
396
+ ATOM 395 O LYS A 50 8.484 -1.779 3.779 1.00 58.22 O
397
+ ATOM 396 CG LYS A 50 11.039 -3.602 0.953 1.00 58.22 C
398
+ ATOM 397 CD LYS A 50 10.258 -4.156 -0.233 1.00 58.22 C
399
+ ATOM 398 CE LYS A 50 11.188 -4.793 -1.262 1.00 58.22 C
400
+ ATOM 399 NZ LYS A 50 10.469 -5.117 -2.529 1.00 58.22 N
401
+ ATOM 400 N THR A 51 9.180 0.291 3.510 1.00 56.78 N
402
+ ATOM 401 CA THR A 51 8.266 0.869 4.484 1.00 56.78 C
403
+ ATOM 402 C THR A 51 7.309 1.852 3.812 1.00 56.78 C
404
+ ATOM 403 CB THR A 51 9.023 1.583 5.617 1.00 56.78 C
405
+ ATOM 404 O THR A 51 7.629 2.422 2.770 1.00 56.78 O
406
+ ATOM 405 CG2 THR A 51 9.617 0.579 6.598 1.00 56.78 C
407
+ ATOM 406 OG1 THR A 51 10.086 2.363 5.051 1.00 56.78 O
408
+ ATOM 407 N PHE A 52 5.992 1.825 4.168 1.00 57.53 N
409
+ ATOM 408 CA PHE A 52 4.961 2.738 3.693 1.00 57.53 C
410
+ ATOM 409 C PHE A 52 4.598 3.754 4.770 1.00 57.53 C
411
+ ATOM 410 CB PHE A 52 3.711 1.963 3.262 1.00 57.53 C
412
+ ATOM 411 O PHE A 52 4.520 3.412 5.953 1.00 57.53 O
413
+ ATOM 412 CG PHE A 52 3.822 1.344 1.895 1.00 57.53 C
414
+ ATOM 413 CD1 PHE A 52 3.430 2.049 0.763 1.00 57.53 C
415
+ ATOM 414 CD2 PHE A 52 4.316 0.056 1.741 1.00 57.53 C
416
+ ATOM 415 CE1 PHE A 52 3.533 1.479 -0.503 1.00 57.53 C
417
+ ATOM 416 CE2 PHE A 52 4.422 -0.521 0.479 1.00 57.53 C
418
+ ATOM 417 CZ PHE A 52 4.027 0.192 -0.642 1.00 57.53 C
419
+ ATOM 418 N THR A 53 4.574 5.020 4.324 1.00 58.56 N
420
+ ATOM 419 CA THR A 53 4.113 6.094 5.195 1.00 58.56 C
421
+ ATOM 420 C THR A 53 2.793 6.672 4.691 1.00 58.56 C
422
+ ATOM 421 CB THR A 53 5.160 7.219 5.301 1.00 58.56 C
423
+ ATOM 422 O THR A 53 2.596 6.820 3.482 1.00 58.56 O
424
+ ATOM 423 CG2 THR A 53 5.176 7.824 6.703 1.00 58.56 C
425
+ ATOM 424 OG1 THR A 53 6.457 6.684 5.012 1.00 58.56 O
426
+ ATOM 425 N VAL A 54 1.843 6.707 5.504 1.00 58.66 N
427
+ ATOM 426 CA VAL A 54 0.569 7.328 5.160 1.00 58.66 C
428
+ ATOM 427 C VAL A 54 0.476 8.711 5.805 1.00 58.66 C
429
+ ATOM 428 CB VAL A 54 -0.627 6.453 5.598 1.00 58.66 C
430
+ ATOM 429 O VAL A 54 0.688 8.852 7.012 1.00 58.66 O
431
+ ATOM 430 CG1 VAL A 54 -1.946 7.188 5.355 1.00 58.66 C
432
+ ATOM 431 CG2 VAL A 54 -0.610 5.121 4.852 1.00 58.66 C
433
+ ATOM 432 N THR A 55 0.444 9.703 4.984 1.00 56.81 N
434
+ ATOM 433 CA THR A 55 0.242 11.047 5.508 1.00 56.81 C
435
+ ATOM 434 C THR A 55 -1.175 11.539 5.215 1.00 56.81 C
436
+ ATOM 435 CB THR A 55 1.261 12.039 4.914 1.00 56.81 C
437
+ ATOM 436 O THR A 55 -1.726 11.250 4.148 1.00 56.81 O
438
+ ATOM 437 CG2 THR A 55 1.896 12.891 6.008 1.00 56.81 C
439
+ ATOM 438 OG1 THR A 55 2.289 11.305 4.238 1.00 56.81 O
440
+ ATOM 439 N GLU A 56 -2.125 11.703 6.219 1.00 51.38 N
441
+ ATOM 440 CA GLU A 56 -3.344 12.430 5.871 1.00 51.38 C
442
+ ATOM 441 C GLU A 56 -3.023 13.805 5.297 1.00 51.38 C
443
+ ATOM 442 CB GLU A 56 -4.254 12.570 7.098 1.00 51.38 C
444
+ ATOM 443 O GLU A 56 -2.098 14.477 5.758 1.00 51.38 O
445
+ ATOM 444 CG GLU A 56 -5.496 11.688 7.043 1.00 51.38 C
446
+ ATOM 445 CD GLU A 56 -6.426 11.898 8.227 1.00 51.38 C
447
+ ATOM 446 OE1 GLU A 56 -7.508 11.266 8.266 1.00 51.38 O
448
+ ATOM 447 OE2 GLU A 56 -6.070 12.695 9.125 1.00 51.38 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_009_alphafold2_ptm_model_3_seed_000_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_009_alphafold2_ptm_model_3_seed_000.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.761785714285715,
6
+ "mean_plddt_core": 66.32909090909091,
7
+ "mean_plddt_switch_3A": 63.716499999999996,
8
+ "mean_plddt_switch_2A": 63.711904761904755,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.009836740636402,
12
+ "rmsd_switch_3A": 9.476767615756614,
13
+ "rmsd_switch_2A": 9.65626073705196,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39488,
18
+ "tmalign_tm2": 0.39488,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.8186830472249533,
25
+ "rmsd_switch_3A": 5.625737330185017,
26
+ "rmsd_switch_2A": 5.500520000165016,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.44799,
31
+ "tmalign_tm2": 0.44799,
32
+ "tmalign_aligned_len": 46,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_010_alphafold2_ptm_model_4_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -16.000 -6.223 5.652 1.00 50.38 N
3
+ ATOM 2 CA THR A 1 -15.898 -6.051 4.207 1.00 50.38 C
4
+ ATOM 3 C THR A 1 -14.445 -5.898 3.785 1.00 50.38 C
5
+ ATOM 4 CB THR A 1 -16.703 -4.832 3.729 1.00 50.38 C
6
+ ATOM 5 O THR A 1 -13.664 -5.230 4.469 1.00 50.38 O
7
+ ATOM 6 CG2 THR A 1 -16.781 -4.789 2.205 1.00 50.38 C
8
+ ATOM 7 OG1 THR A 1 -18.031 -4.910 4.262 1.00 50.38 O
9
+ ATOM 8 N THR A 2 -13.883 -6.926 3.082 1.00 52.56 N
10
+ ATOM 9 CA THR A 2 -12.516 -7.027 2.598 1.00 52.56 C
11
+ ATOM 10 C THR A 2 -12.383 -6.395 1.216 1.00 52.56 C
12
+ ATOM 11 CB THR A 2 -12.047 -8.492 2.541 1.00 52.56 C
13
+ ATOM 12 O THR A 2 -13.203 -6.637 0.333 1.00 52.56 O
14
+ ATOM 13 CG2 THR A 2 -10.547 -8.586 2.303 1.00 52.56 C
15
+ ATOM 14 OG1 THR A 2 -12.359 -9.141 3.783 1.00 52.56 O
16
+ ATOM 15 N TYR A 3 -11.945 -5.152 1.178 1.00 55.81 N
17
+ ATOM 16 CA TYR A 3 -11.672 -4.598 -0.143 1.00 55.81 C
18
+ ATOM 17 C TYR A 3 -10.172 -4.633 -0.448 1.00 55.81 C
19
+ ATOM 18 CB TYR A 3 -12.188 -3.160 -0.243 1.00 55.81 C
20
+ ATOM 19 O TYR A 3 -9.352 -4.707 0.466 1.00 55.81 O
21
+ ATOM 20 CG TYR A 3 -13.664 -3.025 0.062 1.00 55.81 C
22
+ ATOM 21 CD1 TYR A 3 -14.617 -3.145 -0.947 1.00 55.81 C
23
+ ATOM 22 CD2 TYR A 3 -14.102 -2.779 1.357 1.00 55.81 C
24
+ ATOM 23 CE1 TYR A 3 -15.969 -3.020 -0.671 1.00 55.81 C
25
+ ATOM 24 CE2 TYR A 3 -15.453 -2.650 1.645 1.00 55.81 C
26
+ ATOM 25 OH TYR A 3 -17.719 -2.648 0.904 1.00 55.81 O
27
+ ATOM 26 CZ TYR A 3 -16.375 -2.773 0.625 1.00 55.81 C
28
+ ATOM 27 N LYS A 4 -9.859 -5.105 -1.732 1.00 57.41 N
29
+ ATOM 28 CA LYS A 4 -8.523 -5.148 -2.322 1.00 57.41 C
30
+ ATOM 29 C LYS A 4 -8.203 -3.840 -3.043 1.00 57.41 C
31
+ ATOM 30 CB LYS A 4 -8.406 -6.324 -3.293 1.00 57.41 C
32
+ ATOM 31 O LYS A 4 -9.008 -3.354 -3.844 1.00 57.41 O
33
+ ATOM 32 CG LYS A 4 -6.969 -6.711 -3.617 1.00 57.41 C
34
+ ATOM 33 CD LYS A 4 -6.914 -7.914 -4.551 1.00 57.41 C
35
+ ATOM 34 CE LYS A 4 -5.551 -8.594 -4.508 1.00 57.41 C
36
+ ATOM 35 NZ LYS A 4 -5.445 -9.688 -5.523 1.00 57.41 N
37
+ ATOM 36 N LEU A 5 -7.367 -3.037 -2.396 1.00 55.66 N
38
+ ATOM 37 CA LEU A 5 -6.855 -1.887 -3.135 1.00 55.66 C
39
+ ATOM 38 C LEU A 5 -5.742 -2.305 -4.090 1.00 55.66 C
40
+ ATOM 39 CB LEU A 5 -6.340 -0.817 -2.168 1.00 55.66 C
41
+ ATOM 40 O LEU A 5 -4.766 -2.932 -3.676 1.00 55.66 O
42
+ ATOM 41 CG LEU A 5 -6.379 0.627 -2.672 1.00 55.66 C
43
+ ATOM 42 CD1 LEU A 5 -7.672 1.307 -2.234 1.00 55.66 C
44
+ ATOM 43 CD2 LEU A 5 -5.164 1.401 -2.168 1.00 55.66 C
45
+ ATOM 44 N ILE A 6 -6.086 -2.297 -5.406 1.00 56.69 N
46
+ ATOM 45 CA ILE A 6 -5.121 -2.592 -6.465 1.00 56.69 C
47
+ ATOM 46 C ILE A 6 -4.648 -1.291 -7.105 1.00 56.69 C
48
+ ATOM 47 CB ILE A 6 -5.727 -3.529 -7.531 1.00 56.69 C
49
+ ATOM 48 O ILE A 6 -5.461 -0.489 -7.574 1.00 56.69 O
50
+ ATOM 49 CG1 ILE A 6 -6.215 -4.832 -6.887 1.00 56.69 C
51
+ ATOM 50 CG2 ILE A 6 -4.707 -3.812 -8.641 1.00 56.69 C
52
+ ATOM 51 CD1 ILE A 6 -6.996 -5.734 -7.832 1.00 56.69 C
53
+ ATOM 52 N LEU A 7 -3.408 -0.950 -6.762 1.00 58.75 N
54
+ ATOM 53 CA LEU A 7 -2.820 0.158 -7.504 1.00 58.75 C
55
+ ATOM 54 C LEU A 7 -2.094 -0.347 -8.750 1.00 58.75 C
56
+ ATOM 55 CB LEU A 7 -1.854 0.947 -6.617 1.00 58.75 C
57
+ ATOM 56 O LEU A 7 -1.189 -1.181 -8.648 1.00 58.75 O
58
+ ATOM 57 CG LEU A 7 -2.475 2.021 -5.727 1.00 58.75 C
59
+ ATOM 58 CD1 LEU A 7 -1.890 1.948 -4.320 1.00 58.75 C
60
+ ATOM 59 CD2 LEU A 7 -2.260 3.406 -6.328 1.00 58.75 C
61
+ ATOM 60 N ASN A 8 -2.699 -0.196 -9.930 1.00 54.12 N
62
+ ATOM 61 CA ASN A 8 -2.035 -0.452 -11.203 1.00 54.12 C
63
+ ATOM 62 C ASN A 8 -1.091 0.687 -11.578 1.00 54.12 C
64
+ ATOM 63 CB ASN A 8 -3.066 -0.676 -12.305 1.00 54.12 C
65
+ ATOM 64 O ASN A 8 -1.539 1.788 -11.898 1.00 54.12 O
66
+ ATOM 65 CG ASN A 8 -2.455 -1.261 -13.570 1.00 54.12 C
67
+ ATOM 66 ND2 ASN A 8 -3.260 -1.982 -14.336 1.00 54.12 N
68
+ ATOM 67 OD1 ASN A 8 -1.269 -1.065 -13.844 1.00 54.12 O
69
+ ATOM 68 N LEU A 9 0.096 0.562 -11.289 1.00 53.28 N
70
+ ATOM 69 CA LEU A 9 1.097 1.590 -11.555 1.00 53.28 C
71
+ ATOM 70 C LEU A 9 1.165 1.915 -13.039 1.00 53.28 C
72
+ ATOM 71 CB LEU A 9 2.473 1.140 -11.055 1.00 53.28 C
73
+ ATOM 72 O LEU A 9 1.589 3.008 -13.422 1.00 53.28 O
74
+ ATOM 73 CG LEU A 9 2.615 0.949 -9.547 1.00 53.28 C
75
+ ATOM 74 CD1 LEU A 9 3.975 0.344 -9.211 1.00 53.28 C
76
+ ATOM 75 CD2 LEU A 9 2.422 2.275 -8.812 1.00 53.28 C
77
+ ATOM 76 N LYS A 10 0.802 1.020 -13.906 1.00 53.72 N
78
+ ATOM 77 CA LYS A 10 0.804 1.354 -15.328 1.00 53.72 C
79
+ ATOM 78 C LYS A 10 -0.230 2.432 -15.641 1.00 53.72 C
80
+ ATOM 79 CB LYS A 10 0.535 0.109 -16.172 1.00 53.72 C
81
+ ATOM 80 O LYS A 10 -0.024 3.258 -16.531 1.00 53.72 O
82
+ ATOM 81 CG LYS A 10 1.757 -0.773 -16.375 1.00 53.72 C
83
+ ATOM 82 CD LYS A 10 1.481 -1.879 -17.391 1.00 53.72 C
84
+ ATOM 83 CE LYS A 10 2.693 -2.781 -17.578 1.00 53.72 C
85
+ ATOM 84 NZ LYS A 10 2.441 -3.844 -18.594 1.00 53.72 N
86
+ ATOM 85 N GLN A 11 -1.223 2.512 -14.836 1.00 53.12 N
87
+ ATOM 86 CA GLN A 11 -2.273 3.484 -15.125 1.00 53.12 C
88
+ ATOM 87 C GLN A 11 -2.172 4.688 -14.188 1.00 53.12 C
89
+ ATOM 88 CB GLN A 11 -3.654 2.838 -14.992 1.00 53.12 C
90
+ ATOM 89 O GLN A 11 -3.012 5.590 -14.234 1.00 53.12 O
91
+ ATOM 90 CG GLN A 11 -3.982 1.860 -16.109 1.00 53.12 C
92
+ ATOM 91 CD GLN A 11 -5.453 1.496 -16.156 1.00 53.12 C
93
+ ATOM 92 NE2 GLN A 11 -5.832 0.684 -17.141 1.00 53.12 N
94
+ ATOM 93 OE1 GLN A 11 -6.246 1.940 -15.328 1.00 53.12 O
95
+ ATOM 94 N ALA A 12 -1.268 4.676 -13.312 1.00 53.50 N
96
+ ATOM 95 CA ALA A 12 -1.146 5.750 -12.336 1.00 53.50 C
97
+ ATOM 96 C ALA A 12 -0.614 7.027 -12.977 1.00 53.50 C
98
+ ATOM 97 CB ALA A 12 -0.237 5.320 -11.188 1.00 53.50 C
99
+ ATOM 98 O ALA A 12 0.367 6.992 -13.727 1.00 53.50 O
100
+ ATOM 99 N LYS A 13 -1.444 7.859 -13.539 1.00 56.00 N
101
+ ATOM 100 CA LYS A 13 -1.205 9.141 -14.203 1.00 56.00 C
102
+ ATOM 101 C LYS A 13 -0.611 10.156 -13.242 1.00 56.00 C
103
+ ATOM 102 CB LYS A 13 -2.500 9.680 -14.812 1.00 56.00 C
104
+ ATOM 103 O LYS A 13 -0.329 11.297 -13.625 1.00 56.00 O
105
+ ATOM 104 CG LYS A 13 -2.992 8.906 -16.016 1.00 56.00 C
106
+ ATOM 105 CD LYS A 13 -4.055 9.680 -16.797 1.00 56.00 C
107
+ ATOM 106 CE LYS A 13 -4.555 8.898 -18.000 1.00 56.00 C
108
+ ATOM 107 NZ LYS A 13 -5.562 9.672 -18.781 1.00 56.00 N
109
+ ATOM 108 N GLU A 14 -0.360 9.688 -12.016 1.00 53.75 N
110
+ ATOM 109 CA GLU A 14 0.044 10.727 -11.070 1.00 53.75 C
111
+ ATOM 110 C GLU A 14 1.560 10.758 -10.898 1.00 53.75 C
112
+ ATOM 111 CB GLU A 14 -0.639 10.523 -9.719 1.00 53.75 C
113
+ ATOM 112 O GLU A 14 2.211 9.711 -10.914 1.00 53.75 O
114
+ ATOM 113 CG GLU A 14 -2.068 11.047 -9.664 1.00 53.75 C
115
+ ATOM 114 CD GLU A 14 -2.646 11.062 -8.258 1.00 53.75 C
116
+ ATOM 115 OE1 GLU A 14 -3.809 11.492 -8.086 1.00 53.75 O
117
+ ATOM 116 OE2 GLU A 14 -1.934 10.633 -7.320 1.00 53.75 O
118
+ ATOM 117 N GLU A 15 2.195 11.781 -11.375 1.00 55.31 N
119
+ ATOM 118 CA GLU A 15 3.576 12.234 -11.250 1.00 55.31 C
120
+ ATOM 119 C GLU A 15 4.254 11.617 -10.023 1.00 55.31 C
121
+ ATOM 120 CB GLU A 15 3.639 13.758 -11.180 1.00 55.31 C
122
+ ATOM 121 O GLU A 15 5.445 11.312 -10.062 1.00 55.31 O
123
+ ATOM 122 CG GLU A 15 4.816 14.367 -11.930 1.00 55.31 C
124
+ ATOM 123 CD GLU A 15 4.395 15.305 -13.047 1.00 55.31 C
125
+ ATOM 124 OE1 GLU A 15 5.273 15.812 -13.781 1.00 55.31 O
126
+ ATOM 125 OE2 GLU A 15 3.172 15.539 -13.188 1.00 55.31 O
127
+ ATOM 126 N ALA A 16 3.492 11.289 -9.000 1.00 55.59 N
128
+ ATOM 127 CA ALA A 16 4.066 10.805 -7.750 1.00 55.59 C
129
+ ATOM 128 C ALA A 16 4.555 9.367 -7.891 1.00 55.59 C
130
+ ATOM 129 CB ALA A 16 3.041 10.906 -6.621 1.00 55.59 C
131
+ ATOM 130 O ALA A 16 5.547 8.977 -7.270 1.00 55.59 O
132
+ ATOM 131 N ILE A 17 4.191 8.672 -9.023 1.00 54.25 N
133
+ ATOM 132 CA ILE A 17 4.590 7.281 -9.203 1.00 54.25 C
134
+ ATOM 133 C ILE A 17 5.871 7.211 -10.031 1.00 54.25 C
135
+ ATOM 134 CB ILE A 17 3.473 6.449 -9.867 1.00 54.25 C
136
+ ATOM 135 O ILE A 17 6.676 6.293 -9.867 1.00 54.25 O
137
+ ATOM 136 CG1 ILE A 17 2.207 6.469 -9.000 1.00 54.25 C
138
+ ATOM 137 CG2 ILE A 17 3.941 5.016 -10.117 1.00 54.25 C
139
+ ATOM 138 CD1 ILE A 17 1.057 5.648 -9.570 1.00 54.25 C
140
+ ATOM 139 N LYS A 18 6.129 8.242 -10.938 1.00 55.03 N
141
+ ATOM 140 CA LYS A 18 7.391 8.273 -11.672 1.00 55.03 C
142
+ ATOM 141 C LYS A 18 8.586 8.273 -10.719 1.00 55.03 C
143
+ ATOM 142 CB LYS A 18 7.449 9.500 -12.586 1.00 55.03 C
144
+ ATOM 143 O LYS A 18 9.656 7.766 -11.055 1.00 55.03 O
145
+ ATOM 144 CG LYS A 18 6.719 9.328 -13.906 1.00 55.03 C
146
+ ATOM 145 CD LYS A 18 6.895 10.539 -14.812 1.00 55.03 C
147
+ ATOM 146 CE LYS A 18 6.086 10.406 -16.094 1.00 55.03 C
148
+ ATOM 147 NZ LYS A 18 6.238 11.602 -16.969 1.00 55.03 N
149
+ ATOM 148 N GLU A 19 8.258 8.633 -9.453 1.00 57.34 N
150
+ ATOM 149 CA GLU A 19 9.383 8.625 -8.523 1.00 57.34 C
151
+ ATOM 150 C GLU A 19 9.492 7.285 -7.801 1.00 57.34 C
152
+ ATOM 151 CB GLU A 19 9.234 9.758 -7.500 1.00 57.34 C
153
+ ATOM 152 O GLU A 19 10.469 7.043 -7.086 1.00 57.34 O
154
+ ATOM 153 CG GLU A 19 9.414 11.148 -8.094 1.00 57.34 C
155
+ ATOM 154 CD GLU A 19 9.695 12.219 -7.051 1.00 57.34 C
156
+ ATOM 155 OE1 GLU A 19 10.492 13.141 -7.324 1.00 57.34 O
157
+ ATOM 156 OE2 GLU A 19 9.117 12.125 -5.945 1.00 57.34 O
158
+ ATOM 157 N LEU A 20 8.477 6.398 -8.039 1.00 59.00 N
159
+ ATOM 158 CA LEU A 20 8.555 5.125 -7.324 1.00 59.00 C
160
+ ATOM 159 C LEU A 20 9.602 4.215 -7.953 1.00 59.00 C
161
+ ATOM 160 CB LEU A 20 7.191 4.426 -7.320 1.00 59.00 C
162
+ ATOM 161 O LEU A 20 9.344 3.578 -8.977 1.00 59.00 O
163
+ ATOM 162 CG LEU A 20 6.105 5.066 -6.457 1.00 59.00 C
164
+ ATOM 163 CD1 LEU A 20 4.730 4.555 -6.867 1.00 59.00 C
165
+ ATOM 164 CD2 LEU A 20 6.367 4.785 -4.980 1.00 59.00 C
166
+ ATOM 165 N VAL A 21 10.781 4.684 -8.062 1.00 60.78 N
167
+ ATOM 166 CA VAL A 21 11.883 4.031 -8.766 1.00 60.78 C
168
+ ATOM 167 C VAL A 21 12.289 2.762 -8.023 1.00 60.78 C
169
+ ATOM 168 CB VAL A 21 13.094 4.977 -8.914 1.00 60.78 C
170
+ ATOM 169 O VAL A 21 12.727 1.787 -8.641 1.00 60.78 O
171
+ ATOM 170 CG1 VAL A 21 13.203 5.496 -10.344 1.00 60.78 C
172
+ ATOM 171 CG2 VAL A 21 12.992 6.137 -7.926 1.00 60.78 C
173
+ ATOM 172 N ASP A 22 11.758 2.562 -6.793 1.00 67.12 N
174
+ ATOM 173 CA ASP A 22 12.188 1.344 -6.113 1.00 67.12 C
175
+ ATOM 174 C ASP A 22 11.156 0.890 -5.090 1.00 67.12 C
176
+ ATOM 175 CB ASP A 22 13.547 1.559 -5.434 1.00 67.12 C
177
+ ATOM 176 O ASP A 22 10.211 1.626 -4.781 1.00 67.12 O
178
+ ATOM 177 CG ASP A 22 13.500 2.615 -4.344 1.00 67.12 C
179
+ ATOM 178 OD1 ASP A 22 12.570 2.592 -3.510 1.00 67.12 O
180
+ ATOM 179 OD2 ASP A 22 14.398 3.482 -4.324 1.00 67.12 O
181
+ ATOM 180 N ALA A 23 11.055 -0.412 -4.777 1.00 64.12 N
182
+ ATOM 181 CA ALA A 23 10.125 -1.122 -3.906 1.00 64.12 C
183
+ ATOM 182 C ALA A 23 9.953 -0.390 -2.580 1.00 64.12 C
184
+ ATOM 183 CB ALA A 23 10.609 -2.551 -3.662 1.00 64.12 C
185
+ ATOM 184 O ALA A 23 8.836 -0.285 -2.064 1.00 64.12 O
186
+ ATOM 185 N GLY A 24 11.055 0.171 -2.078 1.00 68.12 N
187
+ ATOM 186 CA GLY A 24 10.992 0.867 -0.803 1.00 68.12 C
188
+ ATOM 187 C GLY A 24 10.141 2.121 -0.849 1.00 68.12 C
189
+ ATOM 188 O GLY A 24 9.344 2.371 0.059 1.00 68.12 O
190
+ ATOM 189 N THR A 25 10.320 2.912 -1.962 1.00 72.38 N
191
+ ATOM 190 CA THR A 25 9.555 4.141 -2.121 1.00 72.38 C
192
+ ATOM 191 C THR A 25 8.078 3.826 -2.371 1.00 72.38 C
193
+ ATOM 192 CB THR A 25 10.102 4.996 -3.279 1.00 72.38 C
194
+ ATOM 193 O THR A 25 7.195 4.512 -1.851 1.00 72.38 O
195
+ ATOM 194 CG2 THR A 25 9.352 6.320 -3.389 1.00 72.38 C
196
+ ATOM 195 OG1 THR A 25 11.492 5.266 -3.049 1.00 72.38 O
197
+ ATOM 196 N ALA A 26 7.797 2.814 -3.047 1.00 69.19 N
198
+ ATOM 197 CA ALA A 26 6.430 2.385 -3.328 1.00 69.19 C
199
+ ATOM 198 C ALA A 26 5.703 1.994 -2.045 1.00 69.19 C
200
+ ATOM 199 CB ALA A 26 6.434 1.215 -4.312 1.00 69.19 C
201
+ ATOM 200 O ALA A 26 4.543 2.361 -1.845 1.00 69.19 O
202
+ ATOM 201 N GLU A 27 6.453 1.275 -1.212 1.00 69.69 N
203
+ ATOM 202 CA GLU A 27 5.863 0.868 0.059 1.00 69.69 C
204
+ ATOM 203 C GLU A 27 5.465 2.080 0.897 1.00 69.69 C
205
+ ATOM 204 CB GLU A 27 6.832 -0.020 0.843 1.00 69.69 C
206
+ ATOM 205 O GLU A 27 4.375 2.113 1.472 1.00 69.69 O
207
+ ATOM 206 CG GLU A 27 6.258 -0.555 2.148 1.00 69.69 C
208
+ ATOM 207 CD GLU A 27 7.207 -1.487 2.883 1.00 69.69 C
209
+ ATOM 208 OE1 GLU A 27 6.848 -1.979 3.977 1.00 69.69 O
210
+ ATOM 209 OE2 GLU A 27 8.320 -1.728 2.361 1.00 69.69 O
211
+ ATOM 210 N LYS A 28 6.344 3.064 0.990 1.00 75.75 N
212
+ ATOM 211 CA LYS A 28 6.082 4.266 1.775 1.00 75.75 C
213
+ ATOM 212 C LYS A 28 4.848 5.000 1.262 1.00 75.75 C
214
+ ATOM 213 CB LYS A 28 7.293 5.199 1.748 1.00 75.75 C
215
+ ATOM 214 O LYS A 28 4.023 5.469 2.051 1.00 75.75 O
216
+ ATOM 215 CG LYS A 28 8.445 4.742 2.627 1.00 75.75 C
217
+ ATOM 216 CD LYS A 28 9.578 5.762 2.639 1.00 75.75 C
218
+ ATOM 217 CE LYS A 28 10.750 5.293 3.494 1.00 75.75 C
219
+ ATOM 218 NZ LYS A 28 11.875 6.273 3.482 1.00 75.75 N
220
+ ATOM 219 N TYR A 29 4.750 5.180 -0.049 1.00 72.94 N
221
+ ATOM 220 CA TYR A 29 3.609 5.859 -0.653 1.00 72.94 C
222
+ ATOM 221 C TYR A 29 2.314 5.105 -0.375 1.00 72.94 C
223
+ ATOM 222 CB TYR A 29 3.812 6.012 -2.164 1.00 72.94 C
224
+ ATOM 223 O TYR A 29 1.294 5.715 -0.044 1.00 72.94 O
225
+ ATOM 224 CG TYR A 29 2.840 6.965 -2.814 1.00 72.94 C
226
+ ATOM 225 CD1 TYR A 29 1.694 6.496 -3.453 1.00 72.94 C
227
+ ATOM 226 CD2 TYR A 29 3.064 8.336 -2.791 1.00 72.94 C
228
+ ATOM 227 CE1 TYR A 29 0.797 7.371 -4.055 1.00 72.94 C
229
+ ATOM 228 CE2 TYR A 29 2.174 9.227 -3.389 1.00 72.94 C
230
+ ATOM 229 OH TYR A 29 0.160 9.602 -4.613 1.00 72.94 O
231
+ ATOM 230 CZ TYR A 29 1.045 8.734 -4.020 1.00 72.94 C
232
+ ATOM 231 N PHE A 30 2.436 3.869 -0.437 1.00 69.75 N
233
+ ATOM 232 CA PHE A 30 1.256 3.055 -0.174 1.00 69.75 C
234
+ ATOM 233 C PHE A 30 0.799 3.213 1.271 1.00 69.75 C
235
+ ATOM 234 CB PHE A 30 1.541 1.580 -0.477 1.00 69.75 C
236
+ ATOM 235 O PHE A 30 -0.398 3.336 1.540 1.00 69.75 O
237
+ ATOM 236 CG PHE A 30 1.419 1.225 -1.934 1.00 69.75 C
238
+ ATOM 237 CD1 PHE A 30 0.191 0.863 -2.475 1.00 69.75 C
239
+ ATOM 238 CD2 PHE A 30 2.533 1.253 -2.764 1.00 69.75 C
240
+ ATOM 239 CE1 PHE A 30 0.075 0.533 -3.824 1.00 69.75 C
241
+ ATOM 240 CE2 PHE A 30 2.424 0.925 -4.113 1.00 69.75 C
242
+ ATOM 241 CZ PHE A 30 1.195 0.565 -4.641 1.00 69.75 C
243
+ ATOM 242 N LYS A 31 1.690 3.080 2.197 1.00 72.31 N
244
+ ATOM 243 CA LYS A 31 1.362 3.244 3.611 1.00 72.31 C
245
+ ATOM 244 C LYS A 31 0.712 4.602 3.869 1.00 72.31 C
246
+ ATOM 245 CB LYS A 31 2.615 3.090 4.477 1.00 72.31 C
247
+ ATOM 246 O LYS A 31 -0.171 4.719 4.723 1.00 72.31 O
248
+ ATOM 247 CG LYS A 31 3.047 1.646 4.684 1.00 72.31 C
249
+ ATOM 248 CD LYS A 31 4.215 1.548 5.656 1.00 72.31 C
250
+ ATOM 249 CE LYS A 31 4.590 0.100 5.941 1.00 72.31 C
251
+ ATOM 250 NZ LYS A 31 5.723 -0.001 6.906 1.00 72.31 N
252
+ ATOM 251 N LEU A 32 1.188 5.559 3.055 1.00 75.25 N
253
+ ATOM 252 CA LEU A 32 0.608 6.895 3.174 1.00 75.25 C
254
+ ATOM 253 C LEU A 32 -0.856 6.891 2.748 1.00 75.25 C
255
+ ATOM 254 CB LEU A 32 1.396 7.898 2.328 1.00 75.25 C
256
+ ATOM 255 O LEU A 32 -1.705 7.477 3.424 1.00 75.25 O
257
+ ATOM 256 CG LEU A 32 1.038 9.375 2.520 1.00 75.25 C
258
+ ATOM 257 CD1 LEU A 32 2.270 10.164 2.949 1.00 75.25 C
259
+ ATOM 258 CD2 LEU A 32 0.445 9.945 1.238 1.00 75.25 C
260
+ ATOM 259 N ILE A 33 -1.143 6.273 1.617 1.00 72.62 N
261
+ ATOM 260 CA ILE A 33 -2.502 6.203 1.095 1.00 72.62 C
262
+ ATOM 261 C ILE A 33 -3.371 5.367 2.031 1.00 72.62 C
263
+ ATOM 262 CB ILE A 33 -2.529 5.609 -0.332 1.00 72.62 C
264
+ ATOM 263 O ILE A 33 -4.504 5.746 2.346 1.00 72.62 O
265
+ ATOM 264 CG1 ILE A 33 -1.760 6.516 -1.301 1.00 72.62 C
266
+ ATOM 265 CG2 ILE A 33 -3.973 5.402 -0.804 1.00 72.62 C
267
+ ATOM 266 CD1 ILE A 33 -1.646 5.957 -2.713 1.00 72.62 C
268
+ ATOM 267 N ALA A 34 -2.807 4.258 2.473 1.00 70.31 N
269
+ ATOM 268 CA ALA A 34 -3.539 3.402 3.402 1.00 70.31 C
270
+ ATOM 269 C ALA A 34 -3.859 4.145 4.695 1.00 70.31 C
271
+ ATOM 270 CB ALA A 34 -2.740 2.137 3.703 1.00 70.31 C
272
+ ATOM 271 O ALA A 34 -4.977 4.055 5.211 1.00 70.31 O
273
+ ATOM 272 N ASN A 35 -2.846 4.828 5.246 1.00 73.75 N
274
+ ATOM 273 CA ASN A 35 -3.059 5.605 6.461 1.00 73.75 C
275
+ ATOM 274 C ASN A 35 -4.117 6.684 6.258 1.00 73.75 C
276
+ ATOM 275 CB ASN A 35 -1.745 6.234 6.934 1.00 73.75 C
277
+ ATOM 276 O ASN A 35 -4.922 6.945 7.156 1.00 73.75 O
278
+ ATOM 277 CG ASN A 35 -0.836 5.238 7.625 1.00 73.75 C
279
+ ATOM 278 ND2 ASN A 35 0.452 5.555 7.688 1.00 73.75 N
280
+ ATOM 279 OD1 ASN A 35 -1.288 4.191 8.102 1.00 73.75 O
281
+ ATOM 280 N ALA A 36 -4.078 7.344 5.086 1.00 75.69 N
282
+ ATOM 281 CA ALA A 36 -5.043 8.391 4.770 1.00 75.69 C
283
+ ATOM 282 C ALA A 36 -6.461 7.832 4.699 1.00 75.69 C
284
+ ATOM 283 CB ALA A 36 -4.676 9.070 3.451 1.00 75.69 C
285
+ ATOM 284 O ALA A 36 -7.422 8.508 5.074 1.00 75.69 O
286
+ ATOM 285 N LYS A 37 -6.492 6.559 4.383 1.00 69.38 N
287
+ ATOM 286 CA LYS A 37 -7.812 5.953 4.230 1.00 69.38 C
288
+ ATOM 287 C LYS A 37 -8.180 5.125 5.457 1.00 69.38 C
289
+ ATOM 288 CB LYS A 37 -7.863 5.082 2.975 1.00 69.38 C
290
+ ATOM 289 O LYS A 37 -9.234 4.480 5.484 1.00 69.38 O
291
+ ATOM 290 CG LYS A 37 -7.613 5.844 1.682 1.00 69.38 C
292
+ ATOM 291 CD LYS A 37 -8.820 6.688 1.288 1.00 69.38 C
293
+ ATOM 292 CE LYS A 37 -8.633 7.320 -0.085 1.00 69.38 C
294
+ ATOM 293 NZ LYS A 37 -9.711 8.312 -0.387 1.00 69.38 N
295
+ ATOM 294 N THR A 38 -7.258 5.141 6.496 1.00 72.25 N
296
+ ATOM 295 CA THR A 38 -7.465 4.449 7.766 1.00 72.25 C
297
+ ATOM 296 C THR A 38 -7.660 2.951 7.535 1.00 72.25 C
298
+ ATOM 297 CB THR A 38 -8.672 5.020 8.523 1.00 72.25 C
299
+ ATOM 298 O THR A 38 -8.516 2.328 8.172 1.00 72.25 O
300
+ ATOM 299 CG2 THR A 38 -8.430 6.469 8.938 1.00 72.25 C
301
+ ATOM 300 OG1 THR A 38 -9.836 4.957 7.684 1.00 72.25 O
302
+ ATOM 301 N VAL A 39 -6.996 2.480 6.527 1.00 68.25 N
303
+ ATOM 302 CA VAL A 39 -7.070 1.052 6.234 1.00 68.25 C
304
+ ATOM 303 C VAL A 39 -5.793 0.361 6.707 1.00 68.25 C
305
+ ATOM 304 CB VAL A 39 -7.293 0.792 4.727 1.00 68.25 C
306
+ ATOM 305 O VAL A 39 -4.707 0.938 6.633 1.00 68.25 O
307
+ ATOM 306 CG1 VAL A 39 -8.672 1.282 4.293 1.00 68.25 C
308
+ ATOM 307 CG2 VAL A 39 -6.199 1.466 3.902 1.00 68.25 C
309
+ ATOM 308 N GLU A 40 -5.949 -0.813 7.547 1.00 64.81 N
310
+ ATOM 309 CA GLU A 40 -4.867 -1.695 7.969 1.00 64.81 C
311
+ ATOM 310 C GLU A 40 -4.746 -2.906 7.047 1.00 64.81 C
312
+ ATOM 311 CB GLU A 40 -5.082 -2.154 9.414 1.00 64.81 C
313
+ ATOM 312 O GLU A 40 -5.754 -3.508 6.672 1.00 64.81 O
314
+ ATOM 313 CG GLU A 40 -4.566 -1.173 10.453 1.00 64.81 C
315
+ ATOM 314 CD GLU A 40 -4.656 -1.703 11.875 1.00 64.81 C
316
+ ATOM 315 OE1 GLU A 40 -4.176 -1.021 12.812 1.00 64.81 O
317
+ ATOM 316 OE2 GLU A 40 -5.207 -2.811 12.062 1.00 64.81 O
318
+ ATOM 317 N GLY A 41 -3.586 -2.994 6.234 1.00 62.50 N
319
+ ATOM 318 CA GLY A 41 -3.469 -4.129 5.332 1.00 62.50 C
320
+ ATOM 319 C GLY A 41 -2.057 -4.676 5.246 1.00 62.50 C
321
+ ATOM 320 O GLY A 41 -1.188 -4.301 6.035 1.00 62.50 O
322
+ ATOM 321 N VAL A 42 -1.879 -5.879 4.719 1.00 62.00 N
323
+ ATOM 322 CA VAL A 42 -0.641 -6.605 4.461 1.00 62.00 C
324
+ ATOM 323 C VAL A 42 -0.160 -6.316 3.039 1.00 62.00 C
325
+ ATOM 324 CB VAL A 42 -0.822 -8.125 4.664 1.00 62.00 C
326
+ ATOM 325 O VAL A 42 -0.957 -6.305 2.098 1.00 62.00 O
327
+ ATOM 326 CG1 VAL A 42 0.488 -8.867 4.395 1.00 62.00 C
328
+ ATOM 327 CG2 VAL A 42 -1.326 -8.422 6.074 1.00 62.00 C
329
+ ATOM 328 N TRP A 43 1.164 -5.891 3.029 1.00 60.69 N
330
+ ATOM 329 CA TRP A 43 1.872 -5.535 1.804 1.00 60.69 C
331
+ ATOM 330 C TRP A 43 2.475 -6.770 1.144 1.00 60.69 C
332
+ ATOM 331 CB TRP A 43 2.973 -4.512 2.098 1.00 60.69 C
333
+ ATOM 332 O TRP A 43 3.102 -7.598 1.812 1.00 60.69 O
334
+ ATOM 333 CG TRP A 43 4.363 -5.047 1.933 1.00 60.69 C
335
+ ATOM 334 CD1 TRP A 43 4.969 -6.016 2.686 1.00 60.69 C
336
+ ATOM 335 CD2 TRP A 43 5.324 -4.641 0.956 1.00 60.69 C
337
+ ATOM 336 CE2 TRP A 43 6.492 -5.402 1.174 1.00 60.69 C
338
+ ATOM 337 CE3 TRP A 43 5.312 -3.701 -0.086 1.00 60.69 C
339
+ ATOM 338 NE1 TRP A 43 6.246 -6.234 2.234 1.00 60.69 N
340
+ ATOM 339 CH2 TRP A 43 7.602 -4.336 -0.624 1.00 60.69 C
341
+ ATOM 340 CZ2 TRP A 43 7.637 -5.258 0.388 1.00 60.69 C
342
+ ATOM 341 CZ3 TRP A 43 6.453 -3.559 -0.867 1.00 60.69 C
343
+ ATOM 342 N THR A 44 2.076 -6.918 -0.279 1.00 59.50 N
344
+ ATOM 343 CA THR A 44 2.836 -7.906 -1.035 1.00 59.50 C
345
+ ATOM 344 C THR A 44 3.273 -7.340 -2.383 1.00 59.50 C
346
+ ATOM 345 CB THR A 44 2.014 -9.188 -1.259 1.00 59.50 C
347
+ ATOM 346 O THR A 44 2.512 -6.625 -3.037 1.00 59.50 O
348
+ ATOM 347 CG2 THR A 44 2.873 -10.297 -1.857 1.00 59.50 C
349
+ ATOM 348 OG1 THR A 44 1.484 -9.641 -0.003 1.00 59.50 O
350
+ ATOM 349 N LEU A 45 4.555 -7.273 -2.633 1.00 57.56 N
351
+ ATOM 350 CA LEU A 45 5.121 -6.910 -3.926 1.00 57.56 C
352
+ ATOM 351 C LEU A 45 5.262 -8.141 -4.820 1.00 57.56 C
353
+ ATOM 352 CB LEU A 45 6.488 -6.242 -3.744 1.00 57.56 C
354
+ ATOM 353 O LEU A 45 5.922 -9.109 -4.449 1.00 57.56 O
355
+ ATOM 354 CG LEU A 45 7.160 -5.719 -5.016 1.00 57.56 C
356
+ ATOM 355 CD1 LEU A 45 6.449 -4.469 -5.520 1.00 57.56 C
357
+ ATOM 356 CD2 LEU A 45 8.641 -5.434 -4.758 1.00 57.56 C
358
+ ATOM 357 N LYS A 46 4.340 -8.188 -5.848 1.00 57.47 N
359
+ ATOM 358 CA LYS A 46 4.500 -9.273 -6.812 1.00 57.47 C
360
+ ATOM 359 C LYS A 46 5.016 -8.750 -8.148 1.00 57.47 C
361
+ ATOM 360 CB LYS A 46 3.176 -10.016 -7.012 1.00 57.47 C
362
+ ATOM 361 O LYS A 46 4.398 -7.875 -8.758 1.00 57.47 O
363
+ ATOM 362 CG LYS A 46 3.318 -11.367 -7.699 1.00 57.47 C
364
+ ATOM 363 CD LYS A 46 1.989 -12.109 -7.758 1.00 57.47 C
365
+ ATOM 364 CE LYS A 46 2.109 -13.406 -8.539 1.00 57.47 C
366
+ ATOM 365 NZ LYS A 46 0.812 -14.148 -8.586 1.00 57.47 N
367
+ ATOM 366 N ASP A 47 6.254 -8.953 -8.508 1.00 56.00 N
368
+ ATOM 367 CA ASP A 47 6.961 -8.758 -9.766 1.00 56.00 C
369
+ ATOM 368 C ASP A 47 6.996 -7.281 -10.156 1.00 56.00 C
370
+ ATOM 369 CB ASP A 47 6.309 -9.578 -10.883 1.00 56.00 C
371
+ ATOM 370 O ASP A 47 7.309 -6.422 -9.328 1.00 56.00 O
372
+ ATOM 371 CG ASP A 47 6.539 -11.070 -10.727 1.00 56.00 C
373
+ ATOM 372 OD1 ASP A 47 7.609 -11.477 -10.227 1.00 56.00 O
374
+ ATOM 373 OD2 ASP A 47 5.645 -11.852 -11.125 1.00 56.00 O
375
+ ATOM 374 N GLU A 48 6.812 -6.984 -11.539 1.00 54.50 N
376
+ ATOM 375 CA GLU A 48 6.781 -5.719 -12.273 1.00 54.50 C
377
+ ATOM 376 C GLU A 48 5.402 -5.070 -12.195 1.00 54.50 C
378
+ ATOM 377 CB GLU A 48 7.176 -5.938 -13.734 1.00 54.50 C
379
+ ATOM 378 O GLU A 48 5.168 -4.023 -12.797 1.00 54.50 O
380
+ ATOM 379 CG GLU A 48 8.602 -6.430 -13.922 1.00 54.50 C
381
+ ATOM 380 CD GLU A 48 9.047 -6.453 -15.375 1.00 54.50 C
382
+ ATOM 381 OE1 GLU A 48 10.250 -6.660 -15.641 1.00 54.50 O
383
+ ATOM 382 OE2 GLU A 48 8.180 -6.266 -16.250 1.00 54.50 O
384
+ ATOM 383 N ILE A 49 4.484 -5.906 -11.664 1.00 55.88 N
385
+ ATOM 384 CA ILE A 49 3.143 -5.410 -11.367 1.00 55.88 C
386
+ ATOM 385 C ILE A 49 2.971 -5.273 -9.852 1.00 55.88 C
387
+ ATOM 386 CB ILE A 49 2.055 -6.340 -11.945 1.00 55.88 C
388
+ ATOM 387 O ILE A 49 3.246 -6.215 -9.102 1.00 55.88 O
389
+ ATOM 388 CG1 ILE A 49 2.279 -6.551 -13.445 1.00 55.88 C
390
+ ATOM 389 CG2 ILE A 49 0.658 -5.770 -11.680 1.00 55.88 C
391
+ ATOM 390 CD1 ILE A 49 1.311 -7.535 -14.086 1.00 55.88 C
392
+ ATOM 391 N LYS A 50 3.271 -4.078 -9.336 1.00 55.41 N
393
+ ATOM 392 CA LYS A 50 3.209 -3.836 -7.895 1.00 55.41 C
394
+ ATOM 393 C LYS A 50 1.763 -3.793 -7.410 1.00 55.41 C
395
+ ATOM 394 CB LYS A 50 3.920 -2.531 -7.539 1.00 55.41 C
396
+ ATOM 395 O LYS A 50 0.958 -3.002 -7.906 1.00 55.41 O
397
+ ATOM 396 CG LYS A 50 5.418 -2.549 -7.812 1.00 55.41 C
398
+ ATOM 397 CD LYS A 50 6.113 -1.340 -7.195 1.00 55.41 C
399
+ ATOM 398 CE LYS A 50 7.598 -1.322 -7.520 1.00 55.41 C
400
+ ATOM 399 NZ LYS A 50 8.344 -0.349 -6.664 1.00 55.41 N
401
+ ATOM 400 N THR A 51 1.183 -4.840 -6.902 1.00 52.91 N
402
+ ATOM 401 CA THR A 51 -0.158 -4.941 -6.336 1.00 52.91 C
403
+ ATOM 402 C THR A 51 -0.106 -4.891 -4.812 1.00 52.91 C
404
+ ATOM 403 CB THR A 51 -0.855 -6.238 -6.785 1.00 52.91 C
405
+ ATOM 404 O THR A 51 0.850 -5.375 -4.203 1.00 52.91 O
406
+ ATOM 405 CG2 THR A 51 -1.679 -6.012 -8.047 1.00 52.91 C
407
+ ATOM 406 OG1 THR A 51 0.135 -7.242 -7.051 1.00 52.91 O
408
+ ATOM 407 N PHE A 52 -0.839 -3.943 -4.164 1.00 49.50 N
409
+ ATOM 408 CA PHE A 52 -1.028 -3.783 -2.725 1.00 49.50 C
410
+ ATOM 409 C PHE A 52 -2.430 -4.219 -2.312 1.00 49.50 C
411
+ ATOM 410 CB PHE A 52 -0.785 -2.330 -2.307 1.00 49.50 C
412
+ ATOM 411 O PHE A 52 -3.422 -3.756 -2.879 1.00 49.50 O
413
+ ATOM 412 CG PHE A 52 -0.515 -2.158 -0.837 1.00 49.50 C
414
+ ATOM 413 CD1 PHE A 52 -1.511 -1.704 0.019 1.00 49.50 C
415
+ ATOM 414 CD2 PHE A 52 0.737 -2.451 -0.311 1.00 49.50 C
416
+ ATOM 415 CE1 PHE A 52 -1.263 -1.545 1.380 1.00 49.50 C
417
+ ATOM 416 CE2 PHE A 52 0.992 -2.295 1.049 1.00 49.50 C
418
+ ATOM 417 CZ PHE A 52 -0.009 -1.840 1.893 1.00 49.50 C
419
+ ATOM 418 N THR A 53 -2.520 -5.316 -1.594 1.00 51.44 N
420
+ ATOM 419 CA THR A 53 -3.762 -5.875 -1.075 1.00 51.44 C
421
+ ATOM 420 C THR A 53 -4.012 -5.410 0.356 1.00 51.44 C
422
+ ATOM 421 CB THR A 53 -3.742 -7.414 -1.120 1.00 51.44 C
423
+ ATOM 422 O THR A 53 -3.127 -5.516 1.211 1.00 51.44 O
424
+ ATOM 423 CG2 THR A 53 -5.090 -7.996 -0.707 1.00 51.44 C
425
+ ATOM 424 OG1 THR A 53 -3.438 -7.844 -2.453 1.00 51.44 O
426
+ ATOM 425 N VAL A 54 -4.906 -4.492 0.520 1.00 48.41 N
427
+ ATOM 426 CA VAL A 54 -5.344 -4.027 1.832 1.00 48.41 C
428
+ ATOM 427 C VAL A 54 -6.527 -4.867 2.311 1.00 48.41 C
429
+ ATOM 428 CB VAL A 54 -5.727 -2.529 1.805 1.00 48.41 C
430
+ ATOM 429 O VAL A 54 -7.453 -5.133 1.544 1.00 48.41 O
431
+ ATOM 430 CG1 VAL A 54 -6.152 -2.057 3.193 1.00 48.41 C
432
+ ATOM 431 CG2 VAL A 54 -4.562 -1.689 1.284 1.00 48.41 C
433
+ ATOM 432 N THR A 55 -6.305 -5.613 3.389 1.00 47.38 N
434
+ ATOM 433 CA THR A 55 -7.406 -6.336 4.012 1.00 47.38 C
435
+ ATOM 434 C THR A 55 -7.871 -5.625 5.277 1.00 47.38 C
436
+ ATOM 435 CB THR A 55 -7.004 -7.785 4.352 1.00 47.38 C
437
+ ATOM 436 O THR A 55 -7.051 -5.156 6.070 1.00 47.38 O
438
+ ATOM 437 CG2 THR A 55 -8.227 -8.633 4.676 1.00 47.38 C
439
+ ATOM 438 OG1 THR A 55 -6.324 -8.359 3.229 1.00 47.38 O
440
+ ATOM 439 N GLU A 56 -9.039 -4.727 5.305 1.00 50.56 N
441
+ ATOM 440 CA GLU A 56 -9.555 -4.277 6.594 1.00 50.56 C
442
+ ATOM 441 C GLU A 56 -9.555 -5.410 7.613 1.00 50.56 C
443
+ ATOM 442 CB GLU A 56 -10.969 -3.713 6.438 1.00 50.56 C
444
+ ATOM 443 O GLU A 56 -9.898 -6.547 7.289 1.00 50.56 O
445
+ ATOM 444 CG GLU A 56 -11.211 -2.430 7.219 1.00 50.56 C
446
+ ATOM 445 CD GLU A 56 -12.633 -1.908 7.094 1.00 50.56 C
447
+ ATOM 446 OE1 GLU A 56 -12.969 -0.905 7.762 1.00 50.56 O
448
+ ATOM 447 OE2 GLU A 56 -13.414 -2.508 6.320 1.00 50.56 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_010_alphafold2_ptm_model_4_seed_001_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_010_alphafold2_ptm_model_4_seed_001.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.49,
6
+ "mean_plddt_core": 65.15363636363635,
7
+ "mean_plddt_switch_3A": 62.52,
8
+ "mean_plddt_switch_2A": 62.13809523809524,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.3998074265848635,
12
+ "rmsd_switch_3A": 10.069180520922036,
13
+ "rmsd_switch_2A": 10.44883269017044,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39623,
18
+ "tmalign_tm2": 0.39623,
19
+ "tmalign_aligned_len": 35,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 2.3585718566334584,
25
+ "rmsd_switch_3A": 6.6274127340603854,
26
+ "rmsd_switch_2A": 6.511120746030337,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.49885,
31
+ "tmalign_tm2": 0.49885,
32
+ "tmalign_aligned_len": 44,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_011_alphafold2_ptm_model_3_seed_003.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -3.164 13.445 16.000 1.00 47.44 N
3
+ ATOM 2 CA THR A 1 -2.111 12.453 16.188 1.00 47.44 C
4
+ ATOM 3 C THR A 1 -1.665 11.875 14.844 1.00 47.44 C
5
+ ATOM 4 CB THR A 1 -2.580 11.312 17.109 1.00 47.44 C
6
+ ATOM 5 O THR A 1 -2.494 11.570 13.992 1.00 47.44 O
7
+ ATOM 6 CG2 THR A 1 -1.403 10.688 17.844 1.00 47.44 C
8
+ ATOM 7 OG1 THR A 1 -3.514 11.828 18.062 1.00 47.44 O
9
+ ATOM 8 N THR A 2 -0.614 12.305 14.211 1.00 44.47 N
10
+ ATOM 9 CA THR A 2 -0.038 11.852 12.945 1.00 44.47 C
11
+ ATOM 10 C THR A 2 0.714 10.539 13.141 1.00 44.47 C
12
+ ATOM 11 CB THR A 2 0.913 12.906 12.352 1.00 44.47 C
13
+ ATOM 12 O THR A 2 1.484 10.391 14.094 1.00 44.47 O
14
+ ATOM 13 CG2 THR A 2 1.278 12.570 10.914 1.00 44.47 C
15
+ ATOM 14 OG1 THR A 2 0.272 14.188 12.383 1.00 44.47 O
16
+ ATOM 15 N TYR A 3 0.116 9.438 12.750 1.00 42.97 N
17
+ ATOM 16 CA TYR A 3 0.809 8.156 12.875 1.00 42.97 C
18
+ ATOM 17 C TYR A 3 1.542 7.812 11.586 1.00 42.97 C
19
+ ATOM 18 CB TYR A 3 -0.178 7.043 13.234 1.00 42.97 C
20
+ ATOM 19 O TYR A 3 1.147 8.250 10.500 1.00 42.97 O
21
+ ATOM 20 CG TYR A 3 -0.929 7.285 14.516 1.00 42.97 C
22
+ ATOM 21 CD1 TYR A 3 -0.410 6.859 15.742 1.00 42.97 C
23
+ ATOM 22 CD2 TYR A 3 -2.156 7.938 14.516 1.00 42.97 C
24
+ ATOM 23 CE1 TYR A 3 -1.099 7.078 16.922 1.00 42.97 C
25
+ ATOM 24 CE2 TYR A 3 -2.855 8.164 15.695 1.00 42.97 C
26
+ ATOM 25 OH TYR A 3 -3.004 7.949 18.078 1.00 42.97 O
27
+ ATOM 26 CZ TYR A 3 -2.318 7.730 16.891 1.00 42.97 C
28
+ ATOM 27 N LYS A 4 2.811 7.590 11.766 1.00 48.88 N
29
+ ATOM 28 CA LYS A 4 3.643 7.016 10.711 1.00 48.88 C
30
+ ATOM 29 C LYS A 4 3.615 5.492 10.758 1.00 48.88 C
31
+ ATOM 30 CB LYS A 4 5.082 7.520 10.828 1.00 48.88 C
32
+ ATOM 31 O LYS A 4 3.811 4.895 11.820 1.00 48.88 O
33
+ ATOM 32 CG LYS A 4 5.953 7.195 9.625 1.00 48.88 C
34
+ ATOM 33 CD LYS A 4 7.344 7.797 9.766 1.00 48.88 C
35
+ ATOM 34 CE LYS A 4 8.234 7.418 8.586 1.00 48.88 C
36
+ ATOM 35 NZ LYS A 4 9.602 8.008 8.719 1.00 48.88 N
37
+ ATOM 36 N LEU A 5 2.893 4.902 9.781 1.00 56.91 N
38
+ ATOM 37 CA LEU A 5 2.914 3.449 9.672 1.00 56.91 C
39
+ ATOM 38 C LEU A 5 4.000 2.992 8.703 1.00 56.91 C
40
+ ATOM 39 CB LEU A 5 1.552 2.924 9.211 1.00 56.91 C
41
+ ATOM 40 O LEU A 5 4.031 3.424 7.551 1.00 56.91 O
42
+ ATOM 41 CG LEU A 5 1.386 1.404 9.180 1.00 56.91 C
43
+ ATOM 42 CD1 LEU A 5 1.431 0.837 10.594 1.00 56.91 C
44
+ ATOM 43 CD2 LEU A 5 0.082 1.023 8.484 1.00 56.91 C
45
+ ATOM 44 N ILE A 6 5.086 2.482 9.258 1.00 59.06 N
46
+ ATOM 45 CA ILE A 6 6.191 1.918 8.492 1.00 59.06 C
47
+ ATOM 46 C ILE A 6 6.035 0.401 8.398 1.00 59.06 C
48
+ ATOM 47 CB ILE A 6 7.559 2.281 9.109 1.00 59.06 C
49
+ ATOM 48 O ILE A 6 5.965 -0.282 9.422 1.00 59.06 O
50
+ ATOM 49 CG1 ILE A 6 7.707 3.803 9.227 1.00 59.06 C
51
+ ATOM 50 CG2 ILE A 6 8.703 1.678 8.297 1.00 59.06 C
52
+ ATOM 51 CD1 ILE A 6 8.938 4.250 10.000 1.00 59.06 C
53
+ ATOM 52 N LEU A 7 5.527 0.008 7.258 1.00 59.94 N
54
+ ATOM 53 CA LEU A 7 5.453 -1.439 7.090 1.00 59.94 C
55
+ ATOM 54 C LEU A 7 6.750 -1.986 6.500 1.00 59.94 C
56
+ ATOM 55 CB LEU A 7 4.270 -1.814 6.191 1.00 59.94 C
57
+ ATOM 56 O LEU A 7 7.238 -1.479 5.488 1.00 59.94 O
58
+ ATOM 57 CG LEU A 7 2.879 -1.510 6.746 1.00 59.94 C
59
+ ATOM 58 CD1 LEU A 7 1.845 -1.544 5.625 1.00 59.94 C
60
+ ATOM 59 CD2 LEU A 7 2.512 -2.496 7.848 1.00 59.94 C
61
+ ATOM 60 N ASN A 8 7.570 -2.611 7.305 1.00 56.00 N
62
+ ATOM 61 CA ASN A 8 8.742 -3.334 6.820 1.00 56.00 C
63
+ ATOM 62 C ASN A 8 8.359 -4.648 6.148 1.00 56.00 C
64
+ ATOM 63 CB ASN A 8 9.727 -3.592 7.965 1.00 56.00 C
65
+ ATOM 64 O ASN A 8 7.863 -5.566 6.809 1.00 56.00 O
66
+ ATOM 65 CG ASN A 8 11.094 -4.016 7.477 1.00 56.00 C
67
+ ATOM 66 ND2 ASN A 8 12.125 -3.709 8.258 1.00 56.00 N
68
+ ATOM 67 OD1 ASN A 8 11.227 -4.613 6.402 1.00 56.00 O
69
+ ATOM 68 N LEU A 9 8.211 -4.613 4.930 1.00 50.22 N
70
+ ATOM 69 CA LEU A 9 7.797 -5.750 4.113 1.00 50.22 C
71
+ ATOM 70 C LEU A 9 8.711 -6.949 4.352 1.00 50.22 C
72
+ ATOM 71 CB LEU A 9 7.801 -5.375 2.629 1.00 50.22 C
73
+ ATOM 72 O LEU A 9 8.336 -8.086 4.066 1.00 50.22 O
74
+ ATOM 73 CG LEU A 9 6.805 -4.301 2.199 1.00 50.22 C
75
+ ATOM 74 CD1 LEU A 9 7.062 -3.885 0.753 1.00 50.22 C
76
+ ATOM 75 CD2 LEU A 9 5.371 -4.797 2.369 1.00 50.22 C
77
+ ATOM 76 N LYS A 10 9.867 -6.723 4.879 1.00 54.44 N
78
+ ATOM 77 CA LYS A 10 10.695 -7.891 5.172 1.00 54.44 C
79
+ ATOM 78 C LYS A 10 10.062 -8.750 6.266 1.00 54.44 C
80
+ ATOM 79 CB LYS A 10 12.102 -7.461 5.590 1.00 54.44 C
81
+ ATOM 80 O LYS A 10 10.156 -9.977 6.230 1.00 54.44 O
82
+ ATOM 81 CG LYS A 10 13.109 -7.469 4.453 1.00 54.44 C
83
+ ATOM 82 CD LYS A 10 14.531 -7.227 4.965 1.00 54.44 C
84
+ ATOM 83 CE LYS A 10 15.531 -7.184 3.822 1.00 54.44 C
85
+ ATOM 84 NZ LYS A 10 16.938 -7.004 4.320 1.00 54.44 N
86
+ ATOM 85 N GLN A 11 9.203 -8.078 7.156 1.00 49.31 N
87
+ ATOM 86 CA GLN A 11 8.617 -8.805 8.281 1.00 49.31 C
88
+ ATOM 87 C GLN A 11 7.180 -9.219 7.980 1.00 49.31 C
89
+ ATOM 88 CB GLN A 11 8.664 -7.957 9.547 1.00 49.31 C
90
+ ATOM 89 O GLN A 11 6.570 -9.969 8.742 1.00 49.31 O
91
+ ATOM 90 CG GLN A 11 10.047 -7.875 10.180 1.00 49.31 C
92
+ ATOM 91 CD GLN A 11 10.023 -7.266 11.570 1.00 49.31 C
93
+ ATOM 92 NE2 GLN A 11 11.008 -7.621 12.391 1.00 49.31 N
94
+ ATOM 93 OE1 GLN A 11 9.133 -6.480 11.906 1.00 49.31 O
95
+ ATOM 94 N ALA A 12 6.500 -8.562 6.965 1.00 50.00 N
96
+ ATOM 95 CA ALA A 12 5.125 -8.898 6.598 1.00 50.00 C
97
+ ATOM 96 C ALA A 12 5.059 -10.281 5.945 1.00 50.00 C
98
+ ATOM 97 CB ALA A 12 4.547 -7.844 5.660 1.00 50.00 C
99
+ ATOM 98 O ALA A 12 5.902 -10.625 5.113 1.00 50.00 O
100
+ ATOM 99 N LYS A 13 5.656 -11.258 6.664 1.00 45.50 N
101
+ ATOM 100 CA LYS A 13 5.539 -12.711 6.582 1.00 45.50 C
102
+ ATOM 101 C LYS A 13 5.816 -13.203 5.164 1.00 45.50 C
103
+ ATOM 102 CB LYS A 13 4.152 -13.164 7.035 1.00 45.50 C
104
+ ATOM 103 O LYS A 13 5.316 -12.625 4.191 1.00 45.50 O
105
+ ATOM 104 CG LYS A 13 4.059 -13.492 8.516 1.00 45.50 C
106
+ ATOM 105 CD LYS A 13 2.814 -14.312 8.836 1.00 45.50 C
107
+ ATOM 106 CE LYS A 13 2.688 -14.578 10.328 1.00 45.50 C
108
+ ATOM 107 NZ LYS A 13 1.466 -15.383 10.641 1.00 45.50 N
109
+ ATOM 108 N GLU A 14 7.070 -13.375 4.754 1.00 42.78 N
110
+ ATOM 109 CA GLU A 14 7.617 -14.367 3.826 1.00 42.78 C
111
+ ATOM 110 C GLU A 14 6.531 -14.930 2.916 1.00 42.78 C
112
+ ATOM 111 CB GLU A 14 8.305 -15.500 4.594 1.00 42.78 C
113
+ ATOM 112 O GLU A 14 6.777 -15.188 1.734 1.00 42.78 O
114
+ ATOM 113 CG GLU A 14 9.797 -15.297 4.785 1.00 42.78 C
115
+ ATOM 114 CD GLU A 14 10.484 -16.469 5.457 1.00 42.78 C
116
+ ATOM 115 OE1 GLU A 14 11.727 -16.453 5.605 1.00 42.78 O
117
+ ATOM 116 OE2 GLU A 14 9.773 -17.438 5.832 1.00 42.78 O
118
+ ATOM 117 N GLU A 15 5.172 -14.719 3.348 1.00 43.78 N
119
+ ATOM 118 CA GLU A 15 4.207 -15.367 2.463 1.00 43.78 C
120
+ ATOM 119 C GLU A 15 3.541 -14.352 1.539 1.00 43.78 C
121
+ ATOM 120 CB GLU A 15 3.148 -16.109 3.277 1.00 43.78 C
122
+ ATOM 121 O GLU A 15 3.248 -14.656 0.381 1.00 43.78 O
123
+ ATOM 122 CG GLU A 15 3.398 -17.609 3.387 1.00 43.78 C
124
+ ATOM 123 CD GLU A 15 2.453 -18.312 4.352 1.00 43.78 C
125
+ ATOM 124 OE1 GLU A 15 2.215 -19.531 4.191 1.00 43.78 O
126
+ ATOM 125 OE2 GLU A 15 1.942 -17.625 5.270 1.00 43.78 O
127
+ ATOM 126 N ALA A 16 3.578 -13.070 1.981 1.00 50.88 N
128
+ ATOM 127 CA ALA A 16 2.840 -12.125 1.143 1.00 50.88 C
129
+ ATOM 128 C ALA A 16 3.783 -11.344 0.234 1.00 50.88 C
130
+ ATOM 129 CB ALA A 16 2.025 -11.172 2.008 1.00 50.88 C
131
+ ATOM 130 O ALA A 16 3.424 -11.000 -0.894 1.00 50.88 O
132
+ ATOM 131 N ILE A 17 5.215 -11.430 0.528 1.00 46.03 N
133
+ ATOM 132 CA ILE A 17 6.105 -10.602 -0.277 1.00 46.03 C
134
+ ATOM 133 C ILE A 17 6.730 -11.445 -1.386 1.00 46.03 C
135
+ ATOM 134 CB ILE A 17 7.207 -9.953 0.588 1.00 46.03 C
136
+ ATOM 135 O ILE A 17 7.270 -10.906 -2.355 1.00 46.03 O
137
+ ATOM 136 CG1 ILE A 17 6.582 -9.156 1.742 1.00 46.03 C
138
+ ATOM 137 CG2 ILE A 17 8.109 -9.055 -0.268 1.00 46.03 C
139
+ ATOM 138 CD1 ILE A 17 7.598 -8.477 2.645 1.00 46.03 C
140
+ ATOM 139 N LYS A 18 6.625 -12.805 -1.328 1.00 48.94 N
141
+ ATOM 140 CA LYS A 18 7.207 -13.484 -2.480 1.00 48.94 C
142
+ ATOM 141 C LYS A 18 6.473 -13.117 -3.768 1.00 48.94 C
143
+ ATOM 142 CB LYS A 18 7.176 -15.000 -2.281 1.00 48.94 C
144
+ ATOM 143 O LYS A 18 7.086 -13.031 -4.832 1.00 48.94 O
145
+ ATOM 144 CG LYS A 18 8.523 -15.680 -2.461 1.00 48.94 C
146
+ ATOM 145 CD LYS A 18 8.438 -17.188 -2.229 1.00 48.94 C
147
+ ATOM 146 CE LYS A 18 9.805 -17.844 -2.340 1.00 48.94 C
148
+ ATOM 147 NZ LYS A 18 9.711 -19.328 -2.141 1.00 48.94 N
149
+ ATOM 148 N GLU A 19 5.320 -12.398 -3.623 1.00 48.91 N
150
+ ATOM 149 CA GLU A 19 4.590 -12.086 -4.852 1.00 48.91 C
151
+ ATOM 150 C GLU A 19 4.707 -10.609 -5.207 1.00 48.91 C
152
+ ATOM 151 CB GLU A 19 3.115 -12.477 -4.711 1.00 48.91 C
153
+ ATOM 152 O GLU A 19 4.285 -10.195 -6.289 1.00 48.91 O
154
+ ATOM 153 CG GLU A 19 2.852 -13.969 -4.902 1.00 48.91 C
155
+ ATOM 154 CD GLU A 19 1.423 -14.273 -5.324 1.00 48.91 C
156
+ ATOM 155 OE1 GLU A 19 1.216 -15.211 -6.125 1.00 48.91 O
157
+ ATOM 156 OE2 GLU A 19 0.505 -13.570 -4.848 1.00 48.91 O
158
+ ATOM 157 N LEU A 20 5.457 -9.867 -4.301 1.00 51.28 N
159
+ ATOM 158 CA LEU A 20 5.480 -8.469 -4.723 1.00 51.28 C
160
+ ATOM 159 C LEU A 20 6.555 -8.242 -5.781 1.00 51.28 C
161
+ ATOM 160 CB LEU A 20 5.727 -7.551 -3.521 1.00 51.28 C
162
+ ATOM 161 O LEU A 20 7.746 -8.234 -5.469 1.00 51.28 O
163
+ ATOM 162 CG LEU A 20 4.496 -7.180 -2.693 1.00 51.28 C
164
+ ATOM 163 CD1 LEU A 20 4.887 -6.949 -1.236 1.00 51.28 C
165
+ ATOM 164 CD2 LEU A 20 3.818 -5.938 -3.270 1.00 51.28 C
166
+ ATOM 165 N VAL A 21 6.547 -9.008 -6.797 1.00 56.03 N
167
+ ATOM 166 CA VAL A 21 7.383 -9.117 -7.988 1.00 56.03 C
168
+ ATOM 167 C VAL A 21 7.637 -7.730 -8.570 1.00 56.03 C
169
+ ATOM 168 CB VAL A 21 6.738 -10.031 -9.055 1.00 56.03 C
170
+ ATOM 169 O VAL A 21 8.766 -7.406 -8.945 1.00 56.03 O
171
+ ATOM 170 CG1 VAL A 21 7.684 -10.234 -10.234 1.00 56.03 C
172
+ ATOM 171 CG2 VAL A 21 6.355 -11.375 -8.438 1.00 56.03 C
173
+ ATOM 172 N ASP A 22 6.758 -6.695 -8.219 1.00 65.00 N
174
+ ATOM 173 CA ASP A 22 6.965 -5.391 -8.836 1.00 65.00 C
175
+ ATOM 174 C ASP A 22 6.219 -4.297 -8.078 1.00 65.00 C
176
+ ATOM 175 CB ASP A 22 6.520 -5.406 -10.297 1.00 65.00 C
177
+ ATOM 176 O ASP A 22 5.367 -4.594 -7.234 1.00 65.00 O
178
+ ATOM 177 CG ASP A 22 5.027 -5.625 -10.461 1.00 65.00 C
179
+ ATOM 178 OD1 ASP A 22 4.230 -4.859 -9.883 1.00 65.00 O
180
+ ATOM 179 OD2 ASP A 22 4.645 -6.578 -11.180 1.00 65.00 O
181
+ ATOM 180 N ALA A 23 6.773 -3.098 -7.988 1.00 64.31 N
182
+ ATOM 181 CA ALA A 23 6.328 -1.903 -7.277 1.00 64.31 C
183
+ ATOM 182 C ALA A 23 4.816 -1.732 -7.383 1.00 64.31 C
184
+ ATOM 183 CB ALA A 23 7.039 -0.666 -7.820 1.00 64.31 C
185
+ ATOM 184 O ALA A 23 4.160 -1.357 -6.410 1.00 64.31 O
186
+ ATOM 185 N GLY A 24 4.203 -2.160 -8.508 1.00 68.38 N
187
+ ATOM 186 CA GLY A 24 2.773 -2.014 -8.719 1.00 68.38 C
188
+ ATOM 187 C GLY A 24 1.946 -2.947 -7.852 1.00 68.38 C
189
+ ATOM 188 O GLY A 24 0.936 -2.537 -7.277 1.00 68.38 O
190
+ ATOM 189 N THR A 25 2.395 -4.234 -7.676 1.00 70.75 N
191
+ ATOM 190 CA THR A 25 1.703 -5.227 -6.859 1.00 70.75 C
192
+ ATOM 191 C THR A 25 1.876 -4.922 -5.375 1.00 70.75 C
193
+ ATOM 192 CB THR A 25 2.213 -6.648 -7.160 1.00 70.75 C
194
+ ATOM 193 O THR A 25 0.942 -5.086 -4.590 1.00 70.75 O
195
+ ATOM 194 CG2 THR A 25 1.380 -7.695 -6.426 1.00 70.75 C
196
+ ATOM 195 OG1 THR A 25 2.137 -6.891 -8.570 1.00 70.75 O
197
+ ATOM 196 N ALA A 26 3.029 -4.422 -5.031 1.00 69.50 N
198
+ ATOM 197 CA ALA A 26 3.307 -4.051 -3.645 1.00 69.50 C
199
+ ATOM 198 C ALA A 26 2.387 -2.924 -3.184 1.00 69.50 C
200
+ ATOM 199 CB ALA A 26 4.770 -3.635 -3.486 1.00 69.50 C
201
+ ATOM 200 O ALA A 26 1.855 -2.963 -2.072 1.00 69.50 O
202
+ ATOM 201 N GLU A 27 2.145 -1.931 -4.070 1.00 68.94 N
203
+ ATOM 202 CA GLU A 27 1.271 -0.806 -3.748 1.00 68.94 C
204
+ ATOM 203 C GLU A 27 -0.160 -1.272 -3.498 1.00 68.94 C
205
+ ATOM 204 CB GLU A 27 1.297 0.233 -4.871 1.00 68.94 C
206
+ ATOM 205 O GLU A 27 -0.812 -0.817 -2.555 1.00 68.94 O
207
+ ATOM 206 CG GLU A 27 0.550 1.517 -4.539 1.00 68.94 C
208
+ ATOM 207 CD GLU A 27 0.699 2.590 -5.605 1.00 68.94 C
209
+ ATOM 208 OE1 GLU A 27 0.103 3.682 -5.457 1.00 68.94 O
210
+ ATOM 209 OE2 GLU A 27 1.417 2.338 -6.598 1.00 68.94 O
211
+ ATOM 210 N LYS A 28 -0.673 -2.223 -4.375 1.00 74.56 N
212
+ ATOM 211 CA LYS A 28 -2.035 -2.729 -4.246 1.00 74.56 C
213
+ ATOM 212 C LYS A 28 -2.221 -3.484 -2.934 1.00 74.56 C
214
+ ATOM 213 CB LYS A 28 -2.385 -3.637 -5.426 1.00 74.56 C
215
+ ATOM 214 O LYS A 28 -3.242 -3.332 -2.262 1.00 74.56 O
216
+ ATOM 215 CG LYS A 28 -2.709 -2.885 -6.711 1.00 74.56 C
217
+ ATOM 216 CD LYS A 28 -3.164 -3.834 -7.812 1.00 74.56 C
218
+ ATOM 217 CE LYS A 28 -3.469 -3.086 -9.102 1.00 74.56 C
219
+ ATOM 218 NZ LYS A 28 -3.840 -4.020 -10.211 1.00 74.56 N
220
+ ATOM 219 N TYR A 29 -1.289 -4.426 -2.584 1.00 71.75 N
221
+ ATOM 220 CA TYR A 29 -1.367 -5.195 -1.350 1.00 71.75 C
222
+ ATOM 221 C TYR A 29 -1.287 -4.285 -0.131 1.00 71.75 C
223
+ ATOM 222 CB TYR A 29 -0.248 -6.238 -1.295 1.00 71.75 C
224
+ ATOM 223 O TYR A 29 -2.027 -4.469 0.839 1.00 71.75 O
225
+ ATOM 224 CG TYR A 29 -0.708 -7.641 -1.615 1.00 71.75 C
226
+ ATOM 225 CD1 TYR A 29 -1.217 -8.477 -0.620 1.00 71.75 C
227
+ ATOM 226 CD2 TYR A 29 -0.635 -8.141 -2.912 1.00 71.75 C
228
+ ATOM 227 CE1 TYR A 29 -1.641 -9.766 -0.910 1.00 71.75 C
229
+ ATOM 228 CE2 TYR A 29 -1.056 -9.430 -3.213 1.00 71.75 C
230
+ ATOM 229 OH TYR A 29 -1.975 -11.516 -2.500 1.00 71.75 O
231
+ ATOM 230 CZ TYR A 29 -1.557 -10.234 -2.207 1.00 71.75 C
232
+ ATOM 231 N PHE A 30 -0.533 -3.354 -0.331 1.00 68.88 N
233
+ ATOM 232 CA PHE A 30 -0.388 -2.432 0.788 1.00 68.88 C
234
+ ATOM 233 C PHE A 30 -1.665 -1.626 0.995 1.00 68.88 C
235
+ ATOM 234 CB PHE A 30 0.796 -1.486 0.558 1.00 68.88 C
236
+ ATOM 235 O PHE A 30 -2.121 -1.455 2.127 1.00 68.88 O
237
+ ATOM 236 CG PHE A 30 1.129 -0.628 1.748 1.00 68.88 C
238
+ ATOM 237 CD1 PHE A 30 0.624 0.661 1.856 1.00 68.88 C
239
+ ATOM 238 CD2 PHE A 30 1.948 -1.112 2.760 1.00 68.88 C
240
+ ATOM 239 CE1 PHE A 30 0.930 1.458 2.957 1.00 68.88 C
241
+ ATOM 240 CE2 PHE A 30 2.258 -0.322 3.863 1.00 68.88 C
242
+ ATOM 241 CZ PHE A 30 1.749 0.963 3.959 1.00 68.88 C
243
+ ATOM 242 N LYS A 31 -2.217 -1.062 -0.095 1.00 72.50 N
244
+ ATOM 243 CA LYS A 31 -3.477 -0.332 0.013 1.00 72.50 C
245
+ ATOM 244 C LYS A 31 -4.555 -1.189 0.673 1.00 72.50 C
246
+ ATOM 245 CB LYS A 31 -3.949 0.131 -1.366 1.00 72.50 C
247
+ ATOM 246 O LYS A 31 -5.375 -0.681 1.438 1.00 72.50 O
248
+ ATOM 247 CG LYS A 31 -3.207 1.350 -1.896 1.00 72.50 C
249
+ ATOM 248 CD LYS A 31 -3.820 1.854 -3.197 1.00 72.50 C
250
+ ATOM 249 CE LYS A 31 -3.096 3.088 -3.715 1.00 72.50 C
251
+ ATOM 250 NZ LYS A 31 -3.676 3.570 -5.004 1.00 72.50 N
252
+ ATOM 251 N LEU A 32 -4.430 -2.541 0.400 1.00 74.50 N
253
+ ATOM 252 CA LEU A 32 -5.387 -3.467 0.999 1.00 74.50 C
254
+ ATOM 253 C LEU A 32 -5.215 -3.520 2.514 1.00 74.50 C
255
+ ATOM 254 CB LEU A 32 -5.219 -4.867 0.406 1.00 74.50 C
256
+ ATOM 255 O LEU A 32 -6.199 -3.490 3.254 1.00 74.50 O
257
+ ATOM 256 CG LEU A 32 -5.906 -5.125 -0.936 1.00 74.50 C
258
+ ATOM 257 CD1 LEU A 32 -5.297 -6.340 -1.622 1.00 74.50 C
259
+ ATOM 258 CD2 LEU A 32 -7.410 -5.309 -0.740 1.00 74.50 C
260
+ ATOM 259 N ILE A 33 -3.957 -3.660 2.951 1.00 73.12 N
261
+ ATOM 260 CA ILE A 33 -3.652 -3.744 4.375 1.00 73.12 C
262
+ ATOM 261 C ILE A 33 -4.016 -2.428 5.059 1.00 73.12 C
263
+ ATOM 262 CB ILE A 33 -2.166 -4.082 4.617 1.00 73.12 C
264
+ ATOM 263 O ILE A 33 -4.609 -2.424 6.137 1.00 73.12 O
265
+ ATOM 264 CG1 ILE A 33 -1.841 -5.480 4.074 1.00 73.12 C
266
+ ATOM 265 CG2 ILE A 33 -1.823 -3.980 6.105 1.00 73.12 C
267
+ ATOM 266 CD1 ILE A 33 -0.357 -5.820 4.094 1.00 73.12 C
268
+ ATOM 267 N ALA A 34 -3.635 -1.341 4.414 1.00 69.88 N
269
+ ATOM 268 CA ALA A 34 -3.920 -0.022 4.973 1.00 69.88 C
270
+ ATOM 269 C ALA A 34 -5.426 0.214 5.082 1.00 69.88 C
271
+ ATOM 270 CB ALA A 34 -3.273 1.068 4.125 1.00 69.88 C
272
+ ATOM 271 O ALA A 34 -5.910 0.706 6.105 1.00 69.88 O
273
+ ATOM 272 N ASN A 35 -6.117 -0.127 3.955 1.00 73.94 N
274
+ ATOM 273 CA ASN A 35 -7.566 0.023 3.982 1.00 73.94 C
275
+ ATOM 274 C ASN A 35 -8.195 -0.834 5.074 1.00 73.94 C
276
+ ATOM 275 CB ASN A 35 -8.172 -0.324 2.619 1.00 73.94 C
277
+ ATOM 276 O ASN A 35 -9.172 -0.422 5.707 1.00 73.94 O
278
+ ATOM 277 CG ASN A 35 -8.008 0.793 1.608 1.00 73.94 C
279
+ ATOM 278 ND2 ASN A 35 -8.078 0.449 0.328 1.00 73.94 N
280
+ ATOM 279 OD1 ASN A 35 -7.828 1.957 1.975 1.00 73.94 O
281
+ ATOM 280 N ALA A 36 -7.645 -2.064 5.246 1.00 75.94 N
282
+ ATOM 281 CA ALA A 36 -8.133 -2.971 6.285 1.00 75.94 C
283
+ ATOM 282 C ALA A 36 -7.945 -2.365 7.672 1.00 75.94 C
284
+ ATOM 283 CB ALA A 36 -7.418 -4.316 6.195 1.00 75.94 C
285
+ ATOM 284 O ALA A 36 -8.750 -2.605 8.570 1.00 75.94 O
286
+ ATOM 285 N LYS A 37 -6.930 -1.487 7.730 1.00 71.12 N
287
+ ATOM 286 CA LYS A 37 -6.652 -0.905 9.039 1.00 71.12 C
288
+ ATOM 287 C LYS A 37 -7.246 0.496 9.156 1.00 71.12 C
289
+ ATOM 288 CB LYS A 37 -5.148 -0.861 9.305 1.00 71.12 C
290
+ ATOM 289 O LYS A 37 -7.004 1.198 10.141 1.00 71.12 O
291
+ ATOM 290 CG LYS A 37 -4.484 -2.230 9.352 1.00 71.12 C
292
+ ATOM 291 CD LYS A 37 -4.801 -2.959 10.648 1.00 71.12 C
293
+ ATOM 292 CE LYS A 37 -3.979 -4.230 10.797 1.00 71.12 C
294
+ ATOM 293 NZ LYS A 37 -4.426 -5.051 11.961 1.00 71.12 N
295
+ ATOM 294 N THR A 38 -8.062 0.888 8.070 1.00 71.50 N
296
+ ATOM 295 CA THR A 38 -8.781 2.158 8.031 1.00 71.50 C
297
+ ATOM 296 C THR A 38 -7.805 3.332 8.078 1.00 71.50 C
298
+ ATOM 297 CB THR A 38 -9.781 2.271 9.203 1.00 71.50 C
299
+ ATOM 298 O THR A 38 -8.086 4.355 8.703 1.00 71.50 O
300
+ ATOM 299 CG2 THR A 38 -10.914 1.267 9.047 1.00 71.50 C
301
+ ATOM 300 OG1 THR A 38 -9.094 2.020 10.430 1.00 71.50 O
302
+ ATOM 301 N VAL A 39 -6.598 3.096 7.570 1.00 68.69 N
303
+ ATOM 302 CA VAL A 39 -5.605 4.164 7.488 1.00 68.69 C
304
+ ATOM 303 C VAL A 39 -5.770 4.922 6.176 1.00 68.69 C
305
+ ATOM 304 CB VAL A 39 -4.168 3.613 7.613 1.00 68.69 C
306
+ ATOM 305 O VAL A 39 -5.750 4.324 5.098 1.00 68.69 O
307
+ ATOM 306 CG1 VAL A 39 -3.143 4.734 7.445 1.00 68.69 C
308
+ ATOM 307 CG2 VAL A 39 -3.979 2.910 8.953 1.00 68.69 C
309
+ ATOM 308 N GLU A 40 -6.332 6.168 6.188 1.00 66.88 N
310
+ ATOM 309 CA GLU A 40 -6.477 7.074 5.055 1.00 66.88 C
311
+ ATOM 310 C GLU A 40 -5.270 7.996 4.922 1.00 66.88 C
312
+ ATOM 311 CB GLU A 40 -7.758 7.906 5.191 1.00 66.88 C
313
+ ATOM 312 O GLU A 40 -4.758 8.500 5.922 1.00 66.88 O
314
+ ATOM 313 CG GLU A 40 -9.031 7.125 4.895 1.00 66.88 C
315
+ ATOM 314 CD GLU A 40 -10.273 8.000 4.859 1.00 66.88 C
316
+ ATOM 315 OE1 GLU A 40 -11.367 7.484 4.547 1.00 66.88 O
317
+ ATOM 316 OE2 GLU A 40 -10.148 9.211 5.148 1.00 66.88 O
318
+ ATOM 317 N GLY A 41 -4.438 7.844 3.889 1.00 64.62 N
319
+ ATOM 318 CA GLY A 41 -3.312 8.750 3.711 1.00 64.62 C
320
+ ATOM 319 C GLY A 41 -2.627 8.594 2.367 1.00 64.62 C
321
+ ATOM 320 O GLY A 41 -3.129 7.891 1.485 1.00 64.62 O
322
+ ATOM 321 N VAL A 42 -1.879 9.688 1.999 1.00 65.44 N
323
+ ATOM 322 CA VAL A 42 -1.062 9.719 0.792 1.00 65.44 C
324
+ ATOM 323 C VAL A 42 0.122 8.766 0.943 1.00 65.44 C
325
+ ATOM 324 CB VAL A 42 -0.558 11.148 0.484 1.00 65.44 C
326
+ ATOM 325 O VAL A 42 0.847 8.820 1.939 1.00 65.44 O
327
+ ATOM 326 CG1 VAL A 42 0.286 11.156 -0.789 1.00 65.44 C
328
+ ATOM 327 CG2 VAL A 42 -1.736 12.109 0.357 1.00 65.44 C
329
+ ATOM 328 N TRP A 43 0.158 7.844 -0.010 1.00 62.88 N
330
+ ATOM 329 CA TRP A 43 1.079 6.715 0.050 1.00 62.88 C
331
+ ATOM 330 C TRP A 43 2.270 6.930 -0.876 1.00 62.88 C
332
+ ATOM 331 CB TRP A 43 0.359 5.414 -0.320 1.00 62.88 C
333
+ ATOM 332 O TRP A 43 2.100 7.293 -2.043 1.00 62.88 O
334
+ ATOM 333 CG TRP A 43 -0.900 5.172 0.457 1.00 62.88 C
335
+ ATOM 334 CD1 TRP A 43 -2.129 5.723 0.225 1.00 62.88 C
336
+ ATOM 335 CD2 TRP A 43 -1.051 4.320 1.596 1.00 62.88 C
337
+ ATOM 336 CE2 TRP A 43 -2.400 4.398 2.004 1.00 62.88 C
338
+ ATOM 337 CE3 TRP A 43 -0.174 3.492 2.311 1.00 62.88 C
339
+ ATOM 338 NE1 TRP A 43 -3.037 5.262 1.151 1.00 62.88 N
340
+ ATOM 339 CH2 TRP A 43 -2.016 2.883 3.779 1.00 62.88 C
341
+ ATOM 340 CZ2 TRP A 43 -2.895 3.684 3.096 1.00 62.88 C
342
+ ATOM 341 CZ3 TRP A 43 -0.667 2.781 3.398 1.00 62.88 C
343
+ ATOM 342 N THR A 44 3.514 6.922 -0.280 1.00 66.56 N
344
+ ATOM 343 CA THR A 44 4.680 6.969 -1.156 1.00 66.56 C
345
+ ATOM 344 C THR A 44 5.555 5.734 -0.956 1.00 66.56 C
346
+ ATOM 345 CB THR A 44 5.512 8.234 -0.912 1.00 66.56 C
347
+ ATOM 346 O THR A 44 5.820 5.332 0.179 1.00 66.56 O
348
+ ATOM 347 CG2 THR A 44 6.559 8.430 -2.006 1.00 66.56 C
349
+ ATOM 348 OG1 THR A 44 4.645 9.375 -0.892 1.00 66.56 O
350
+ ATOM 349 N LEU A 45 5.699 4.969 -1.981 1.00 64.62 N
351
+ ATOM 350 CA LEU A 45 6.590 3.811 -1.980 1.00 64.62 C
352
+ ATOM 351 C LEU A 45 8.047 4.246 -2.082 1.00 64.62 C
353
+ ATOM 352 CB LEU A 45 6.242 2.867 -3.137 1.00 64.62 C
354
+ ATOM 353 O LEU A 45 8.414 5.004 -2.982 1.00 64.62 O
355
+ ATOM 354 CG LEU A 45 7.109 1.613 -3.270 1.00 64.62 C
356
+ ATOM 355 CD1 LEU A 45 6.805 0.639 -2.137 1.00 64.62 C
357
+ ATOM 356 CD2 LEU A 45 6.883 0.952 -4.625 1.00 64.62 C
358
+ ATOM 357 N LYS A 46 8.742 3.988 -0.974 1.00 66.44 N
359
+ ATOM 358 CA LYS A 46 10.188 4.160 -1.101 1.00 66.44 C
360
+ ATOM 359 C LYS A 46 10.859 2.857 -1.520 1.00 66.44 C
361
+ ATOM 360 CB LYS A 46 10.789 4.660 0.214 1.00 66.44 C
362
+ ATOM 361 O LYS A 46 10.844 1.875 -0.774 1.00 66.44 O
363
+ ATOM 362 CG LYS A 46 10.555 6.141 0.476 1.00 66.44 C
364
+ ATOM 363 CD LYS A 46 11.312 6.617 1.706 1.00 66.44 C
365
+ ATOM 364 CE LYS A 46 11.039 8.086 2.002 1.00 66.44 C
366
+ ATOM 365 NZ LYS A 46 11.781 8.555 3.209 1.00 66.44 N
367
+ ATOM 366 N ASP A 47 11.133 2.721 -2.758 1.00 59.31 N
368
+ ATOM 367 CA ASP A 47 11.633 1.529 -3.436 1.00 59.31 C
369
+ ATOM 368 C ASP A 47 12.898 1.004 -2.760 1.00 59.31 C
370
+ ATOM 369 CB ASP A 47 11.914 1.830 -4.910 1.00 59.31 C
371
+ ATOM 370 O ASP A 47 13.148 -0.203 -2.752 1.00 59.31 O
372
+ ATOM 371 CG ASP A 47 11.898 0.586 -5.781 1.00 59.31 C
373
+ ATOM 372 OD1 ASP A 47 11.328 -0.443 -5.367 1.00 59.31 O
374
+ ATOM 373 OD2 ASP A 47 12.469 0.636 -6.891 1.00 59.31 O
375
+ ATOM 374 N GLU A 48 13.664 1.846 -2.117 1.00 64.94 N
376
+ ATOM 375 CA GLU A 48 14.992 1.471 -1.638 1.00 64.94 C
377
+ ATOM 376 C GLU A 48 14.906 0.579 -0.402 1.00 64.94 C
378
+ ATOM 377 CB GLU A 48 15.828 2.717 -1.326 1.00 64.94 C
379
+ ATOM 378 O GLU A 48 15.680 -0.364 -0.252 1.00 64.94 O
380
+ ATOM 379 CG GLU A 48 16.188 3.541 -2.555 1.00 64.94 C
381
+ ATOM 380 CD GLU A 48 17.000 4.781 -2.229 1.00 64.94 C
382
+ ATOM 381 OE1 GLU A 48 17.422 5.496 -3.168 1.00 64.94 O
383
+ ATOM 382 OE2 GLU A 48 17.219 5.043 -1.024 1.00 64.94 O
384
+ ATOM 383 N ILE A 49 13.867 0.702 0.379 1.00 61.66 N
385
+ ATOM 384 CA ILE A 49 13.727 -0.114 1.579 1.00 61.66 C
386
+ ATOM 385 C ILE A 49 12.320 -0.710 1.631 1.00 61.66 C
387
+ ATOM 386 CB ILE A 49 14.008 0.706 2.857 1.00 61.66 C
388
+ ATOM 387 O ILE A 49 11.953 -1.364 2.609 1.00 61.66 O
389
+ ATOM 388 CG1 ILE A 49 13.125 1.963 2.891 1.00 61.66 C
390
+ ATOM 389 CG2 ILE A 49 15.492 1.070 2.949 1.00 61.66 C
391
+ ATOM 390 CD1 ILE A 49 13.156 2.699 4.223 1.00 61.66 C
392
+ ATOM 391 N LYS A 50 11.727 -0.554 0.404 1.00 59.62 N
393
+ ATOM 392 CA LYS A 50 10.367 -1.078 0.300 1.00 59.62 C
394
+ ATOM 393 C LYS A 50 9.531 -0.688 1.516 1.00 59.62 C
395
+ ATOM 394 CB LYS A 50 10.391 -2.600 0.146 1.00 59.62 C
396
+ ATOM 395 O LYS A 50 8.992 -1.554 2.209 1.00 59.62 O
397
+ ATOM 396 CG LYS A 50 11.188 -3.088 -1.057 1.00 59.62 C
398
+ ATOM 397 CD LYS A 50 10.430 -2.850 -2.359 1.00 59.62 C
399
+ ATOM 398 CE LYS A 50 11.164 -3.449 -3.549 1.00 59.62 C
400
+ ATOM 399 NZ LYS A 50 10.555 -3.033 -4.848 1.00 59.62 N
401
+ ATOM 400 N THR A 51 9.672 0.547 2.012 1.00 59.28 N
402
+ ATOM 401 CA THR A 51 8.930 1.063 3.156 1.00 59.28 C
403
+ ATOM 402 C THR A 51 7.844 2.035 2.701 1.00 59.28 C
404
+ ATOM 403 CB THR A 51 9.867 1.765 4.160 1.00 59.28 C
405
+ ATOM 404 O THR A 51 7.973 2.670 1.652 1.00 59.28 O
406
+ ATOM 405 CG2 THR A 51 10.539 0.755 5.078 1.00 59.28 C
407
+ ATOM 406 OG1 THR A 51 10.867 2.490 3.441 1.00 59.28 O
408
+ ATOM 407 N PHE A 52 6.602 1.934 3.225 1.00 62.59 N
409
+ ATOM 408 CA PHE A 52 5.496 2.850 2.975 1.00 62.59 C
410
+ ATOM 409 C PHE A 52 5.242 3.736 4.191 1.00 62.59 C
411
+ ATOM 410 CB PHE A 52 4.227 2.074 2.615 1.00 62.59 C
412
+ ATOM 411 O PHE A 52 5.312 3.270 5.328 1.00 62.59 O
413
+ ATOM 412 CG PHE A 52 4.215 1.544 1.207 1.00 62.59 C
414
+ ATOM 413 CD1 PHE A 52 3.678 2.295 0.170 1.00 62.59 C
415
+ ATOM 414 CD2 PHE A 52 4.746 0.293 0.921 1.00 62.59 C
416
+ ATOM 415 CE1 PHE A 52 3.668 1.807 -1.135 1.00 62.59 C
417
+ ATOM 416 CE2 PHE A 52 4.742 -0.202 -0.380 1.00 62.59 C
418
+ ATOM 417 CZ PHE A 52 4.199 0.556 -1.406 1.00 62.59 C
419
+ ATOM 418 N THR A 53 5.203 5.039 3.959 1.00 59.69 N
420
+ ATOM 419 CA THR A 53 4.836 5.996 5.000 1.00 59.69 C
421
+ ATOM 420 C THR A 53 3.441 6.559 4.746 1.00 59.69 C
422
+ ATOM 421 CB THR A 53 5.852 7.148 5.082 1.00 59.69 C
423
+ ATOM 422 O THR A 53 3.082 6.852 3.604 1.00 59.69 O
424
+ ATOM 423 CG2 THR A 53 5.641 7.977 6.344 1.00 59.69 C
425
+ ATOM 424 OG1 THR A 53 7.180 6.609 5.094 1.00 59.69 O
426
+ ATOM 425 N VAL A 54 2.570 6.367 5.680 1.00 60.34 N
427
+ ATOM 426 CA VAL A 54 1.241 6.965 5.598 1.00 60.34 C
428
+ ATOM 427 C VAL A 54 1.180 8.211 6.477 1.00 60.34 C
429
+ ATOM 428 CB VAL A 54 0.143 5.961 6.020 1.00 60.34 C
430
+ ATOM 429 O VAL A 54 1.534 8.164 7.656 1.00 60.34 O
431
+ ATOM 430 CG1 VAL A 54 -1.232 6.625 5.992 1.00 60.34 C
432
+ ATOM 431 CG2 VAL A 54 0.166 4.734 5.109 1.00 60.34 C
433
+ ATOM 432 N THR A 55 1.092 9.320 5.809 1.00 58.34 N
434
+ ATOM 433 CA THR A 55 0.869 10.523 6.602 1.00 58.34 C
435
+ ATOM 434 C THR A 55 -0.595 10.953 6.543 1.00 58.34 C
436
+ ATOM 435 CB THR A 55 1.764 11.688 6.125 1.00 58.34 C
437
+ ATOM 436 O THR A 55 -1.229 10.859 5.488 1.00 58.34 O
438
+ ATOM 437 CG2 THR A 55 2.166 12.586 7.289 1.00 58.34 C
439
+ ATOM 438 OG1 THR A 55 2.945 11.148 5.520 1.00 58.34 O
440
+ ATOM 439 N GLU A 56 -1.482 10.727 7.688 1.00 52.38 N
441
+ ATOM 440 CA GLU A 56 -2.777 11.398 7.617 1.00 52.38 C
442
+ ATOM 441 C GLU A 56 -2.631 12.836 7.137 1.00 52.38 C
443
+ ATOM 442 CB GLU A 56 -3.475 11.367 8.977 1.00 52.38 C
444
+ ATOM 443 O GLU A 56 -1.675 13.523 7.504 1.00 52.38 O
445
+ ATOM 444 CG GLU A 56 -4.711 10.477 9.023 1.00 52.38 C
446
+ ATOM 445 CD GLU A 56 -5.410 10.492 10.367 1.00 52.38 C
447
+ ATOM 446 OE1 GLU A 56 -6.461 9.820 10.516 1.00 52.38 O
448
+ ATOM 447 OE2 GLU A 56 -4.910 11.172 11.289 1.00 52.38 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_011_alphafold2_ptm_model_3_seed_003_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_011_alphafold2_ptm_model_3_seed_003.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.40392857142857,
6
+ "mean_plddt_core": 67.67999999999999,
7
+ "mean_plddt_switch_3A": 61.735,
8
+ "mean_plddt_switch_2A": 61.887619047619054,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.995795476018397,
12
+ "rmsd_switch_3A": 9.677620160067617,
13
+ "rmsd_switch_2A": 9.881897071393228,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.3993,
18
+ "tmalign_tm2": 0.3993,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7711664837825505,
25
+ "rmsd_switch_3A": 5.9918731457956955,
26
+ "rmsd_switch_2A": 5.8611620981867345,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.49311,
31
+ "tmalign_tm2": 0.49311,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_012_alphafold2_ptm_model_2_seed_003.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -19.797 9.789 2.217 1.00 47.09 N
3
+ ATOM 2 CA THR A 1 -18.812 10.734 1.706 1.00 47.09 C
4
+ ATOM 3 C THR A 1 -17.562 10.008 1.217 1.00 47.09 C
5
+ ATOM 4 CB THR A 1 -18.422 11.766 2.779 1.00 47.09 C
6
+ ATOM 5 O THR A 1 -17.062 9.102 1.888 1.00 47.09 O
7
+ ATOM 6 CG2 THR A 1 -18.109 13.117 2.152 1.00 47.09 C
8
+ ATOM 7 OG1 THR A 1 -19.516 11.922 3.699 1.00 47.09 O
9
+ ATOM 8 N THR A 2 -17.438 9.766 -0.047 1.00 45.88 N
10
+ ATOM 9 CA THR A 2 -16.359 9.078 -0.755 1.00 45.88 C
11
+ ATOM 10 C THR A 2 -15.148 10.000 -0.909 1.00 45.88 C
12
+ ATOM 11 CB THR A 2 -16.828 8.602 -2.143 1.00 45.88 C
13
+ ATOM 12 O THR A 2 -15.289 11.156 -1.299 1.00 45.88 O
14
+ ATOM 13 CG2 THR A 2 -15.930 7.477 -2.660 1.00 45.88 C
15
+ ATOM 14 OG1 THR A 2 -18.172 8.117 -2.051 1.00 45.88 O
16
+ ATOM 15 N TYR A 3 -14.156 9.859 -0.032 1.00 39.62 N
17
+ ATOM 16 CA TYR A 3 -12.938 10.672 -0.095 1.00 39.62 C
18
+ ATOM 17 C TYR A 3 -11.875 9.984 -0.948 1.00 39.62 C
19
+ ATOM 18 CB TYR A 3 -12.391 10.930 1.312 1.00 39.62 C
20
+ ATOM 19 O TYR A 3 -11.812 8.758 -1.013 1.00 39.62 O
21
+ ATOM 20 CG TYR A 3 -13.352 11.680 2.207 1.00 39.62 C
22
+ ATOM 21 CD1 TYR A 3 -13.336 13.070 2.262 1.00 39.62 C
23
+ ATOM 22 CD2 TYR A 3 -14.266 10.992 3.002 1.00 39.62 C
24
+ ATOM 23 CE1 TYR A 3 -14.219 13.766 3.086 1.00 39.62 C
25
+ ATOM 24 CE2 TYR A 3 -15.148 11.680 3.830 1.00 39.62 C
26
+ ATOM 25 OH TYR A 3 -15.984 13.742 4.684 1.00 39.62 O
27
+ ATOM 26 CZ TYR A 3 -15.117 13.062 3.865 1.00 39.62 C
28
+ ATOM 27 N LYS A 4 -11.516 10.703 -1.999 1.00 48.25 N
29
+ ATOM 28 CA LYS A 4 -10.438 10.266 -2.879 1.00 48.25 C
30
+ ATOM 29 C LYS A 4 -9.094 10.867 -2.455 1.00 48.25 C
31
+ ATOM 30 CB LYS A 4 -10.742 10.641 -4.332 1.00 48.25 C
32
+ ATOM 31 O LYS A 4 -8.992 12.078 -2.262 1.00 48.25 O
33
+ ATOM 32 CG LYS A 4 -9.789 10.023 -5.344 1.00 48.25 C
34
+ ATOM 33 CD LYS A 4 -10.188 10.367 -6.773 1.00 48.25 C
35
+ ATOM 34 CE LYS A 4 -9.188 9.820 -7.781 1.00 48.25 C
36
+ ATOM 35 NZ LYS A 4 -9.562 10.172 -9.180 1.00 48.25 N
37
+ ATOM 36 N LEU A 5 -8.180 9.898 -1.861 1.00 54.94 N
38
+ ATOM 37 CA LEU A 5 -6.832 10.336 -1.507 1.00 54.94 C
39
+ ATOM 38 C LEU A 5 -5.844 10.016 -2.623 1.00 54.94 C
40
+ ATOM 39 CB LEU A 5 -6.379 9.672 -0.203 1.00 54.94 C
41
+ ATOM 40 O LEU A 5 -5.762 8.867 -3.074 1.00 54.94 O
42
+ ATOM 41 CG LEU A 5 -5.133 10.266 0.461 1.00 54.94 C
43
+ ATOM 42 CD1 LEU A 5 -5.480 11.570 1.166 1.00 54.94 C
44
+ ATOM 43 CD2 LEU A 5 -4.527 9.266 1.441 1.00 54.94 C
45
+ ATOM 44 N ILE A 6 -5.379 11.094 -3.236 1.00 56.69 N
46
+ ATOM 45 CA ILE A 6 -4.410 10.984 -4.320 1.00 56.69 C
47
+ ATOM 46 C ILE A 6 -3.020 11.359 -3.809 1.00 56.69 C
48
+ ATOM 47 CB ILE A 6 -4.797 11.883 -5.520 1.00 56.69 C
49
+ ATOM 48 O ILE A 6 -2.816 12.461 -3.295 1.00 56.69 O
50
+ ATOM 49 CG1 ILE A 6 -6.215 11.547 -5.996 1.00 56.69 C
51
+ ATOM 50 CG2 ILE A 6 -3.785 11.734 -6.656 1.00 56.69 C
52
+ ATOM 51 CD1 ILE A 6 -6.762 12.523 -7.035 1.00 56.69 C
53
+ ATOM 52 N LEU A 7 -2.176 10.266 -3.654 1.00 62.22 N
54
+ ATOM 53 CA LEU A 7 -0.805 10.555 -3.250 1.00 62.22 C
55
+ ATOM 54 C LEU A 7 0.109 10.664 -4.465 1.00 62.22 C
56
+ ATOM 55 CB LEU A 7 -0.284 9.477 -2.299 1.00 62.22 C
57
+ ATOM 56 O LEU A 7 0.168 9.742 -5.285 1.00 62.22 O
58
+ ATOM 57 CG LEU A 7 -0.769 9.555 -0.850 1.00 62.22 C
59
+ ATOM 58 CD1 LEU A 7 -0.806 8.164 -0.225 1.00 62.22 C
60
+ ATOM 59 CD2 LEU A 7 0.123 10.492 -0.039 1.00 62.22 C
61
+ ATOM 60 N ASN A 8 0.516 11.906 -4.730 1.00 59.81 N
62
+ ATOM 61 CA ASN A 8 1.473 12.148 -5.805 1.00 59.81 C
63
+ ATOM 62 C ASN A 8 2.904 11.883 -5.352 1.00 59.81 C
64
+ ATOM 63 CB ASN A 8 1.340 13.578 -6.328 1.00 59.81 C
65
+ ATOM 64 O ASN A 8 3.404 12.539 -4.434 1.00 59.81 O
66
+ ATOM 65 CG ASN A 8 2.061 13.789 -7.645 1.00 59.81 C
67
+ ATOM 66 ND2 ASN A 8 1.524 14.672 -8.477 1.00 59.81 N
68
+ ATOM 67 OD1 ASN A 8 3.090 13.164 -7.910 1.00 59.81 O
69
+ ATOM 68 N LEU A 9 3.438 10.875 -5.727 1.00 55.56 N
70
+ ATOM 69 CA LEU A 9 4.785 10.445 -5.363 1.00 55.56 C
71
+ ATOM 70 C LEU A 9 5.820 11.469 -5.816 1.00 55.56 C
72
+ ATOM 71 CB LEU A 9 5.094 9.078 -5.980 1.00 55.56 C
73
+ ATOM 72 O LEU A 9 6.949 11.484 -5.316 1.00 55.56 O
74
+ ATOM 73 CG LEU A 9 4.297 7.895 -5.438 1.00 55.56 C
75
+ ATOM 74 CD1 LEU A 9 4.504 6.672 -6.324 1.00 55.56 C
76
+ ATOM 75 CD2 LEU A 9 4.695 7.594 -3.998 1.00 55.56 C
77
+ ATOM 76 N LYS A 10 5.469 12.359 -6.754 1.00 55.41 N
78
+ ATOM 77 CA LYS A 10 6.340 13.445 -7.180 1.00 55.41 C
79
+ ATOM 78 C LYS A 10 6.477 14.500 -6.078 1.00 55.41 C
80
+ ATOM 79 CB LYS A 10 5.809 14.094 -8.461 1.00 55.41 C
81
+ ATOM 80 O LYS A 10 7.543 15.102 -5.918 1.00 55.41 O
82
+ ATOM 81 CG LYS A 10 6.730 13.945 -9.656 1.00 55.41 C
83
+ ATOM 82 CD LYS A 10 6.180 14.664 -10.883 1.00 55.41 C
84
+ ATOM 83 CE LYS A 10 7.086 14.484 -12.094 1.00 55.41 C
85
+ ATOM 84 NZ LYS A 10 6.551 15.195 -13.297 1.00 55.41 N
86
+ ATOM 85 N GLN A 11 5.516 14.594 -5.227 1.00 53.84 N
87
+ ATOM 86 CA GLN A 11 5.477 15.547 -4.125 1.00 53.84 C
88
+ ATOM 87 C GLN A 11 5.941 14.906 -2.822 1.00 53.84 C
89
+ ATOM 88 CB GLN A 11 4.066 16.109 -3.957 1.00 53.84 C
90
+ ATOM 89 O GLN A 11 6.113 15.586 -1.812 1.00 53.84 O
91
+ ATOM 90 CG GLN A 11 3.742 17.250 -4.914 1.00 53.84 C
92
+ ATOM 91 CD GLN A 11 2.490 18.016 -4.520 1.00 53.84 C
93
+ ATOM 92 NE2 GLN A 11 2.355 19.234 -5.020 1.00 53.84 N
94
+ ATOM 93 OE1 GLN A 11 1.650 17.500 -3.768 1.00 53.84 O
95
+ ATOM 94 N ALA A 12 6.078 13.523 -2.834 1.00 55.88 N
96
+ ATOM 95 CA ALA A 12 6.582 12.750 -1.698 1.00 55.88 C
97
+ ATOM 96 C ALA A 12 8.086 12.930 -1.534 1.00 55.88 C
98
+ ATOM 97 CB ALA A 12 6.242 11.273 -1.867 1.00 55.88 C
99
+ ATOM 98 O ALA A 12 8.812 13.102 -2.520 1.00 55.88 O
100
+ ATOM 99 N LYS A 13 8.477 13.938 -0.775 1.00 55.31 N
101
+ ATOM 100 CA LYS A 13 9.828 14.312 -0.365 1.00 55.31 C
102
+ ATOM 101 C LYS A 13 10.875 13.461 -1.075 1.00 55.31 C
103
+ ATOM 102 CB LYS A 13 9.984 14.180 1.150 1.00 55.31 C
104
+ ATOM 103 O LYS A 13 10.688 12.258 -1.251 1.00 55.31 O
105
+ ATOM 104 CG LYS A 13 9.500 15.398 1.931 1.00 55.31 C
106
+ ATOM 105 CD LYS A 13 9.914 15.320 3.395 1.00 55.31 C
107
+ ATOM 106 CE LYS A 13 9.383 16.516 4.188 1.00 55.31 C
108
+ ATOM 107 NZ LYS A 13 9.805 16.453 5.621 1.00 55.31 N
109
+ ATOM 108 N GLU A 14 11.484 14.000 -2.125 1.00 48.00 N
110
+ ATOM 109 CA GLU A 14 12.602 13.555 -2.947 1.00 48.00 C
111
+ ATOM 110 C GLU A 14 13.367 12.414 -2.270 1.00 48.00 C
112
+ ATOM 111 CB GLU A 14 13.555 14.711 -3.248 1.00 48.00 C
113
+ ATOM 112 O GLU A 14 13.836 11.492 -2.938 1.00 48.00 O
114
+ ATOM 113 CG GLU A 14 13.336 15.344 -4.617 1.00 48.00 C
115
+ ATOM 114 CD GLU A 14 14.297 16.484 -4.910 1.00 48.00 C
116
+ ATOM 115 OE1 GLU A 14 15.203 16.312 -5.762 1.00 48.00 O
117
+ ATOM 116 OE2 GLU A 14 14.156 17.562 -4.277 1.00 48.00 O
118
+ ATOM 117 N GLU A 15 13.281 12.266 -0.886 1.00 47.75 N
119
+ ATOM 118 CA GLU A 15 13.961 11.219 -0.129 1.00 47.75 C
120
+ ATOM 119 C GLU A 15 13.148 9.922 -0.137 1.00 47.75 C
121
+ ATOM 120 CB GLU A 15 14.211 11.672 1.312 1.00 47.75 C
122
+ ATOM 121 O GLU A 15 13.719 8.828 -0.135 1.00 47.75 O
123
+ ATOM 122 CG GLU A 15 15.609 12.211 1.550 1.00 47.75 C
124
+ ATOM 123 CD GLU A 15 15.727 13.055 2.812 1.00 47.75 C
125
+ ATOM 124 OE1 GLU A 15 15.844 12.477 3.916 1.00 47.75 O
126
+ ATOM 125 OE2 GLU A 15 15.688 14.297 2.695 1.00 47.75 O
127
+ ATOM 126 N ALA A 16 11.914 10.023 -0.338 1.00 52.16 N
128
+ ATOM 127 CA ALA A 16 10.977 8.898 -0.343 1.00 52.16 C
129
+ ATOM 128 C ALA A 16 10.828 8.320 -1.746 1.00 52.16 C
130
+ ATOM 129 CB ALA A 16 9.625 9.336 0.201 1.00 52.16 C
131
+ ATOM 130 O ALA A 16 10.609 7.117 -1.907 1.00 52.16 O
132
+ ATOM 131 N ILE A 17 11.203 9.109 -2.836 1.00 46.34 N
133
+ ATOM 132 CA ILE A 17 11.148 8.773 -4.254 1.00 46.34 C
134
+ ATOM 133 C ILE A 17 12.375 7.945 -4.629 1.00 46.34 C
135
+ ATOM 134 CB ILE A 17 11.078 10.039 -5.137 1.00 46.34 C
136
+ ATOM 135 O ILE A 17 12.297 7.051 -5.477 1.00 46.34 O
137
+ ATOM 136 CG1 ILE A 17 9.828 10.859 -4.781 1.00 46.34 C
138
+ ATOM 137 CG2 ILE A 17 11.086 9.672 -6.621 1.00 46.34 C
139
+ ATOM 138 CD1 ILE A 17 9.648 12.109 -5.637 1.00 46.34 C
140
+ ATOM 139 N LYS A 18 13.523 8.008 -3.850 1.00 47.78 N
141
+ ATOM 140 CA LYS A 18 14.727 7.215 -4.078 1.00 47.78 C
142
+ ATOM 141 C LYS A 18 14.547 5.781 -3.596 1.00 47.78 C
143
+ ATOM 142 CB LYS A 18 15.930 7.852 -3.377 1.00 47.78 C
144
+ ATOM 143 O LYS A 18 15.070 4.844 -4.199 1.00 47.78 O
145
+ ATOM 144 CG LYS A 18 17.062 8.242 -4.316 1.00 47.78 C
146
+ ATOM 145 CD LYS A 18 18.234 8.844 -3.559 1.00 47.78 C
147
+ ATOM 146 CE LYS A 18 19.344 9.281 -4.504 1.00 47.78 C
148
+ ATOM 147 NZ LYS A 18 20.500 9.891 -3.766 1.00 47.78 N
149
+ ATOM 148 N GLU A 19 13.625 5.559 -2.678 1.00 51.19 N
150
+ ATOM 149 CA GLU A 19 13.352 4.266 -2.061 1.00 51.19 C
151
+ ATOM 150 C GLU A 19 12.180 3.564 -2.750 1.00 51.19 C
152
+ ATOM 151 CB GLU A 19 13.055 4.434 -0.568 1.00 51.19 C
153
+ ATOM 152 O GLU A 19 12.047 2.342 -2.670 1.00 51.19 O
154
+ ATOM 153 CG GLU A 19 14.297 4.383 0.311 1.00 51.19 C
155
+ ATOM 154 CD GLU A 19 13.977 4.258 1.792 1.00 51.19 C
156
+ ATOM 155 OE1 GLU A 19 14.039 3.131 2.332 1.00 51.19 O
157
+ ATOM 156 OE2 GLU A 19 13.664 5.297 2.418 1.00 51.19 O
158
+ ATOM 157 N LEU A 20 11.500 4.309 -3.662 1.00 53.81 N
159
+ ATOM 158 CA LEU A 20 10.328 3.781 -4.352 1.00 53.81 C
160
+ ATOM 159 C LEU A 20 10.695 3.297 -5.750 1.00 53.81 C
161
+ ATOM 160 CB LEU A 20 9.227 4.844 -4.441 1.00 53.81 C
162
+ ATOM 161 O LEU A 20 10.023 3.646 -6.730 1.00 53.81 O
163
+ ATOM 162 CG LEU A 20 8.469 5.145 -3.146 1.00 53.81 C
164
+ ATOM 163 CD1 LEU A 20 7.867 6.547 -3.197 1.00 53.81 C
165
+ ATOM 164 CD2 LEU A 20 7.391 4.098 -2.902 1.00 53.81 C
166
+ ATOM 165 N VAL A 21 11.867 2.785 -5.953 1.00 55.31 N
167
+ ATOM 166 CA VAL A 21 12.461 2.357 -7.215 1.00 55.31 C
168
+ ATOM 167 C VAL A 21 11.789 1.069 -7.691 1.00 55.31 C
169
+ ATOM 168 CB VAL A 21 13.984 2.148 -7.082 1.00 55.31 C
170
+ ATOM 169 O VAL A 21 11.688 0.826 -8.891 1.00 55.31 O
171
+ ATOM 170 CG1 VAL A 21 14.742 3.332 -7.680 1.00 55.31 C
172
+ ATOM 171 CG2 VAL A 21 14.375 1.949 -5.617 1.00 55.31 C
173
+ ATOM 172 N ASP A 22 10.859 0.472 -6.707 1.00 61.69 N
174
+ ATOM 173 CA ASP A 22 10.195 -0.766 -7.102 1.00 61.69 C
175
+ ATOM 174 C ASP A 22 8.789 -0.845 -6.512 1.00 61.69 C
176
+ ATOM 175 CB ASP A 22 11.016 -1.979 -6.668 1.00 61.69 C
177
+ ATOM 176 O ASP A 22 8.484 -0.164 -5.527 1.00 61.69 O
178
+ ATOM 177 CG ASP A 22 11.117 -2.121 -5.160 1.00 61.69 C
179
+ ATOM 178 OD1 ASP A 22 12.062 -1.569 -4.555 1.00 61.69 O
180
+ ATOM 179 OD2 ASP A 22 10.242 -2.793 -4.570 1.00 61.69 O
181
+ ATOM 180 N ALA A 23 7.801 -1.328 -7.258 1.00 57.19 N
182
+ ATOM 181 CA ALA A 23 6.375 -1.476 -6.973 1.00 57.19 C
183
+ ATOM 182 C ALA A 23 6.152 -2.051 -5.578 1.00 57.19 C
184
+ ATOM 183 CB ALA A 23 5.711 -2.361 -8.023 1.00 57.19 C
185
+ ATOM 184 O ALA A 23 5.230 -1.637 -4.867 1.00 57.19 O
186
+ ATOM 185 N GLY A 24 7.062 -2.861 -5.070 1.00 66.69 N
187
+ ATOM 186 CA GLY A 24 6.965 -3.477 -3.758 1.00 66.69 C
188
+ ATOM 187 C GLY A 24 7.242 -2.510 -2.623 1.00 66.69 C
189
+ ATOM 188 O GLY A 24 6.527 -2.504 -1.617 1.00 66.69 O
190
+ ATOM 189 N THR A 25 8.188 -1.585 -2.789 1.00 69.00 N
191
+ ATOM 190 CA THR A 25 8.562 -0.559 -1.822 1.00 69.00 C
192
+ ATOM 191 C THR A 25 7.539 0.573 -1.812 1.00 69.00 C
193
+ ATOM 192 CB THR A 25 9.961 0.012 -2.125 1.00 69.00 C
194
+ ATOM 193 O THR A 25 7.215 1.111 -0.752 1.00 69.00 O
195
+ ATOM 194 CG2 THR A 25 10.398 1.002 -1.051 1.00 69.00 C
196
+ ATOM 195 OG1 THR A 25 10.906 -1.062 -2.182 1.00 69.00 O
197
+ ATOM 196 N ALA A 26 6.992 0.804 -2.908 1.00 67.31 N
198
+ ATOM 197 CA ALA A 26 5.945 1.812 -3.055 1.00 67.31 C
199
+ ATOM 198 C ALA A 26 4.668 1.388 -2.334 1.00 67.31 C
200
+ ATOM 199 CB ALA A 26 5.656 2.072 -4.531 1.00 67.31 C
201
+ ATOM 200 O ALA A 26 4.031 2.199 -1.657 1.00 67.31 O
202
+ ATOM 201 N GLU A 27 4.336 0.127 -2.432 1.00 65.06 N
203
+ ATOM 202 CA GLU A 27 3.152 -0.413 -1.771 1.00 65.06 C
204
+ ATOM 203 C GLU A 27 3.295 -0.361 -0.253 1.00 65.06 C
205
+ ATOM 204 CB GLU A 27 2.891 -1.852 -2.227 1.00 65.06 C
206
+ ATOM 205 O GLU A 27 2.357 0.024 0.450 1.00 65.06 O
207
+ ATOM 206 CG GLU A 27 1.572 -2.424 -1.728 1.00 65.06 C
208
+ ATOM 207 CD GLU A 27 1.257 -3.795 -2.307 1.00 65.06 C
209
+ ATOM 208 OE1 GLU A 27 1.374 -4.805 -1.575 1.00 65.06 O
210
+ ATOM 209 OE2 GLU A 27 0.890 -3.859 -3.500 1.00 65.06 O
211
+ ATOM 210 N LYS A 28 4.445 -0.689 0.297 1.00 73.88 N
212
+ ATOM 211 CA LYS A 28 4.715 -0.657 1.731 1.00 73.88 C
213
+ ATOM 212 C LYS A 28 4.648 0.769 2.271 1.00 73.88 C
214
+ ATOM 213 CB LYS A 28 6.082 -1.271 2.037 1.00 73.88 C
215
+ ATOM 214 O LYS A 28 4.090 1.008 3.344 1.00 73.88 O
216
+ ATOM 215 CG LYS A 28 6.094 -2.793 2.025 1.00 73.88 C
217
+ ATOM 216 CD LYS A 28 7.449 -3.346 2.443 1.00 73.88 C
218
+ ATOM 217 CE LYS A 28 7.477 -4.867 2.387 1.00 73.88 C
219
+ ATOM 218 NZ LYS A 28 8.820 -5.410 2.754 1.00 73.88 N
220
+ ATOM 219 N TYR A 29 5.246 1.683 1.603 1.00 71.88 N
221
+ ATOM 220 CA TYR A 29 5.242 3.092 1.981 1.00 71.88 C
222
+ ATOM 221 C TYR A 29 3.836 3.672 1.911 1.00 71.88 C
223
+ ATOM 222 CB TYR A 29 6.184 3.893 1.077 1.00 71.88 C
224
+ ATOM 223 O TYR A 29 3.420 4.414 2.803 1.00 71.88 O
225
+ ATOM 224 CG TYR A 29 6.738 5.137 1.728 1.00 71.88 C
226
+ ATOM 225 CD1 TYR A 29 6.109 6.371 1.567 1.00 71.88 C
227
+ ATOM 226 CD2 TYR A 29 7.891 5.086 2.504 1.00 71.88 C
228
+ ATOM 227 CE1 TYR A 29 6.617 7.520 2.164 1.00 71.88 C
229
+ ATOM 228 CE2 TYR A 29 8.406 6.227 3.104 1.00 71.88 C
230
+ ATOM 229 OH TYR A 29 8.273 8.570 3.521 1.00 71.88 O
231
+ ATOM 230 CZ TYR A 29 7.762 7.438 2.930 1.00 71.88 C
232
+ ATOM 231 N PHE A 30 3.238 3.182 1.026 1.00 69.62 N
233
+ ATOM 232 CA PHE A 30 1.861 3.617 0.822 1.00 69.62 C
234
+ ATOM 233 C PHE A 30 0.960 3.107 1.941 1.00 69.62 C
235
+ ATOM 234 CB PHE A 30 1.338 3.131 -0.533 1.00 69.62 C
236
+ ATOM 235 O PHE A 30 0.140 3.857 2.475 1.00 69.62 O
237
+ ATOM 236 CG PHE A 30 -0.083 3.537 -0.816 1.00 69.62 C
238
+ ATOM 237 CD1 PHE A 30 -1.129 2.643 -0.619 1.00 69.62 C
239
+ ATOM 238 CD2 PHE A 30 -0.374 4.812 -1.280 1.00 69.62 C
240
+ ATOM 239 CE1 PHE A 30 -2.445 3.016 -0.881 1.00 69.62 C
241
+ ATOM 240 CE2 PHE A 30 -1.687 5.195 -1.544 1.00 69.62 C
242
+ ATOM 241 CZ PHE A 30 -2.721 4.293 -1.345 1.00 69.62 C
243
+ ATOM 242 N LYS A 31 1.057 1.967 2.352 1.00 70.75 N
244
+ ATOM 243 CA LYS A 31 0.311 1.377 3.459 1.00 70.75 C
245
+ ATOM 244 C LYS A 31 0.625 2.088 4.773 1.00 70.75 C
246
+ ATOM 245 CB LYS A 31 0.623 -0.115 3.584 1.00 70.75 C
247
+ ATOM 246 O LYS A 31 -0.261 2.277 5.609 1.00 70.75 O
248
+ ATOM 247 CG LYS A 31 -0.142 -0.990 2.602 1.00 70.75 C
249
+ ATOM 248 CD LYS A 31 0.120 -2.471 2.850 1.00 70.75 C
250
+ ATOM 249 CE LYS A 31 -0.620 -3.346 1.848 1.00 70.75 C
251
+ ATOM 250 NZ LYS A 31 -0.349 -4.797 2.074 1.00 70.75 N
252
+ ATOM 251 N LEU A 32 1.863 2.543 4.871 1.00 73.25 N
253
+ ATOM 252 CA LEU A 32 2.295 3.266 6.062 1.00 73.25 C
254
+ ATOM 253 C LEU A 32 1.603 4.621 6.160 1.00 73.25 C
255
+ ATOM 254 CB LEU A 32 3.814 3.455 6.055 1.00 73.25 C
256
+ ATOM 255 O LEU A 32 1.126 5.004 7.230 1.00 73.25 O
257
+ ATOM 256 CG LEU A 32 4.578 2.889 7.254 1.00 73.25 C
258
+ ATOM 257 CD1 LEU A 32 5.891 2.264 6.797 1.00 73.25 C
259
+ ATOM 258 CD2 LEU A 32 4.828 3.975 8.289 1.00 73.25 C
260
+ ATOM 259 N ILE A 33 1.574 5.316 5.062 1.00 70.31 N
261
+ ATOM 260 CA ILE A 33 0.959 6.637 5.016 1.00 70.31 C
262
+ ATOM 261 C ILE A 33 -0.549 6.516 5.219 1.00 70.31 C
263
+ ATOM 262 CB ILE A 33 1.262 7.355 3.678 1.00 70.31 C
264
+ ATOM 263 O ILE A 33 -1.150 7.305 5.949 1.00 70.31 O
265
+ ATOM 264 CG1 ILE A 33 2.771 7.570 3.520 1.00 70.31 C
266
+ ATOM 265 CG2 ILE A 33 0.506 8.680 3.594 1.00 70.31 C
267
+ ATOM 266 CD1 ILE A 33 3.146 8.500 2.371 1.00 70.31 C
268
+ ATOM 267 N ALA A 34 -1.132 5.547 4.637 1.00 67.88 N
269
+ ATOM 268 CA ALA A 34 -2.568 5.305 4.746 1.00 67.88 C
270
+ ATOM 269 C ALA A 34 -2.955 4.934 6.172 1.00 67.88 C
271
+ ATOM 270 CB ALA A 34 -2.992 4.199 3.779 1.00 67.88 C
272
+ ATOM 271 O ALA A 34 -3.957 5.422 6.699 1.00 67.88 O
273
+ ATOM 272 N ASN A 35 -2.182 4.035 6.758 1.00 71.12 N
274
+ ATOM 273 CA ASN A 35 -2.414 3.684 8.156 1.00 71.12 C
275
+ ATOM 274 C ASN A 35 -2.258 4.891 9.070 1.00 71.12 C
276
+ ATOM 275 CB ASN A 35 -1.470 2.561 8.586 1.00 71.12 C
277
+ ATOM 276 O ASN A 35 -2.980 5.023 10.062 1.00 71.12 O
278
+ ATOM 277 CG ASN A 35 -1.989 1.185 8.219 1.00 71.12 C
279
+ ATOM 278 ND2 ASN A 35 -1.076 0.247 7.992 1.00 71.12 N
280
+ ATOM 279 OD1 ASN A 35 -3.201 0.966 8.141 1.00 71.12 O
281
+ ATOM 280 N ALA A 36 -1.314 5.711 8.781 1.00 73.12 N
282
+ ATOM 281 CA ALA A 36 -1.087 6.918 9.570 1.00 73.12 C
283
+ ATOM 282 C ALA A 36 -2.281 7.863 9.484 1.00 73.12 C
284
+ ATOM 283 CB ALA A 36 0.184 7.625 9.102 1.00 73.12 C
285
+ ATOM 284 O ALA A 36 -2.584 8.578 10.438 1.00 73.12 O
286
+ ATOM 285 N LYS A 37 -2.934 7.750 8.375 1.00 67.38 N
287
+ ATOM 286 CA LYS A 37 -4.012 8.703 8.141 1.00 67.38 C
288
+ ATOM 287 C LYS A 37 -5.375 8.070 8.414 1.00 67.38 C
289
+ ATOM 288 CB LYS A 37 -3.961 9.234 6.707 1.00 67.38 C
290
+ ATOM 289 O LYS A 37 -6.414 8.695 8.195 1.00 67.38 O
291
+ ATOM 290 CG LYS A 37 -2.719 10.055 6.395 1.00 67.38 C
292
+ ATOM 291 CD LYS A 37 -3.078 11.430 5.848 1.00 67.38 C
293
+ ATOM 292 CE LYS A 37 -1.843 12.195 5.398 1.00 67.38 C
294
+ ATOM 293 NZ LYS A 37 -1.603 13.406 6.238 1.00 67.38 N
295
+ ATOM 294 N THR A 38 -5.375 6.797 9.039 1.00 67.56 N
296
+ ATOM 295 CA THR A 38 -6.562 6.059 9.461 1.00 67.56 C
297
+ ATOM 296 C THR A 38 -7.527 5.879 8.289 1.00 67.56 C
298
+ ATOM 297 CB THR A 38 -7.281 6.770 10.617 1.00 67.56 C
299
+ ATOM 298 O THR A 38 -8.742 5.949 8.469 1.00 67.56 O
300
+ ATOM 299 CG2 THR A 38 -6.840 6.211 11.969 1.00 67.56 C
301
+ ATOM 300 OG1 THR A 38 -6.980 8.172 10.570 1.00 67.56 O
302
+ ATOM 301 N VAL A 39 -7.023 5.953 7.070 1.00 64.50 N
303
+ ATOM 302 CA VAL A 39 -7.844 5.781 5.875 1.00 64.50 C
304
+ ATOM 303 C VAL A 39 -8.055 4.297 5.602 1.00 64.50 C
305
+ ATOM 304 CB VAL A 39 -7.199 6.465 4.645 1.00 64.50 C
306
+ ATOM 305 O VAL A 39 -7.090 3.531 5.516 1.00 64.50 O
307
+ ATOM 306 CG1 VAL A 39 -8.031 6.211 3.391 1.00 64.50 C
308
+ ATOM 307 CG2 VAL A 39 -7.043 7.965 4.891 1.00 64.50 C
309
+ ATOM 308 N GLU A 40 -9.281 3.787 5.848 1.00 61.22 N
310
+ ATOM 309 CA GLU A 40 -9.688 2.408 5.602 1.00 61.22 C
311
+ ATOM 310 C GLU A 40 -10.438 2.283 4.277 1.00 61.22 C
312
+ ATOM 311 CB GLU A 40 -10.562 1.896 6.750 1.00 61.22 C
313
+ ATOM 312 O GLU A 40 -11.305 3.102 3.969 1.00 61.22 O
314
+ ATOM 313 CG GLU A 40 -9.789 1.122 7.809 1.00 61.22 C
315
+ ATOM 314 CD GLU A 40 -10.680 0.558 8.906 1.00 61.22 C
316
+ ATOM 315 OE1 GLU A 40 -10.867 -0.679 8.961 1.00 61.22 O
317
+ ATOM 316 OE2 GLU A 40 -11.203 1.360 9.719 1.00 61.22 O
318
+ ATOM 317 N GLY A 41 -9.836 1.600 3.219 1.00 64.19 N
319
+ ATOM 318 CA GLY A 41 -10.477 1.452 1.926 1.00 64.19 C
320
+ ATOM 319 C GLY A 41 -9.641 0.684 0.923 1.00 64.19 C
321
+ ATOM 320 O GLY A 41 -8.672 0.016 1.297 1.00 64.19 O
322
+ ATOM 321 N VAL A 42 -10.281 0.309 -0.196 1.00 62.91 N
323
+ ATOM 322 CA VAL A 42 -9.641 -0.447 -1.270 1.00 62.91 C
324
+ ATOM 323 C VAL A 42 -8.664 0.451 -2.025 1.00 62.91 C
325
+ ATOM 324 CB VAL A 42 -10.688 -1.039 -2.244 1.00 62.91 C
326
+ ATOM 325 O VAL A 42 -9.031 1.547 -2.459 1.00 62.91 O
327
+ ATOM 326 CG1 VAL A 42 -10.000 -1.816 -3.365 1.00 62.91 C
328
+ ATOM 327 CG2 VAL A 42 -11.672 -1.936 -1.493 1.00 62.91 C
329
+ ATOM 328 N TRP A 43 -7.453 -0.094 -2.006 1.00 64.19 N
330
+ ATOM 329 CA TRP A 43 -6.367 0.696 -2.572 1.00 64.19 C
331
+ ATOM 330 C TRP A 43 -6.012 0.209 -3.973 1.00 64.19 C
332
+ ATOM 331 CB TRP A 43 -5.133 0.637 -1.670 1.00 64.19 C
333
+ ATOM 332 O TRP A 43 -5.938 -0.998 -4.219 1.00 64.19 O
334
+ ATOM 333 CG TRP A 43 -5.363 1.161 -0.284 1.00 64.19 C
335
+ ATOM 334 CD1 TRP A 43 -5.988 0.517 0.747 1.00 64.19 C
336
+ ATOM 335 CD2 TRP A 43 -4.980 2.443 0.219 1.00 64.19 C
337
+ ATOM 336 CE2 TRP A 43 -5.402 2.508 1.565 1.00 64.19 C
338
+ ATOM 337 CE3 TRP A 43 -4.316 3.545 -0.337 1.00 64.19 C
339
+ ATOM 338 NE1 TRP A 43 -6.016 1.321 1.862 1.00 64.19 N
340
+ ATOM 339 CH2 TRP A 43 -4.531 4.699 1.795 1.00 64.19 C
341
+ ATOM 340 CZ2 TRP A 43 -5.184 3.633 2.363 1.00 64.19 C
342
+ ATOM 341 CZ3 TRP A 43 -4.098 4.664 0.459 1.00 64.19 C
343
+ ATOM 342 N THR A 44 -6.051 1.252 -4.883 1.00 65.44 N
344
+ ATOM 343 CA THR A 44 -5.605 0.890 -6.223 1.00 65.44 C
345
+ ATOM 344 C THR A 44 -4.410 1.740 -6.645 1.00 65.44 C
346
+ ATOM 345 CB THR A 44 -6.738 1.050 -7.254 1.00 65.44 C
347
+ ATOM 346 O THR A 44 -4.402 2.955 -6.438 1.00 65.44 O
348
+ ATOM 347 CG2 THR A 44 -6.375 0.390 -8.578 1.00 65.44 C
349
+ ATOM 348 OG1 THR A 44 -7.930 0.442 -6.738 1.00 65.44 O
350
+ ATOM 349 N LEU A 45 -3.348 0.989 -7.074 1.00 65.44 N
351
+ ATOM 350 CA LEU A 45 -2.146 1.654 -7.566 1.00 65.44 C
352
+ ATOM 351 C LEU A 45 -2.236 1.897 -9.070 1.00 65.44 C
353
+ ATOM 352 CB LEU A 45 -0.903 0.819 -7.246 1.00 65.44 C
354
+ ATOM 353 O LEU A 45 -2.527 0.976 -9.836 1.00 65.44 O
355
+ ATOM 354 CG LEU A 45 0.432 1.372 -7.746 1.00 65.44 C
356
+ ATOM 355 CD1 LEU A 45 0.844 2.590 -6.926 1.00 65.44 C
357
+ ATOM 356 CD2 LEU A 45 1.511 0.295 -7.695 1.00 65.44 C
358
+ ATOM 357 N LYS A 46 -2.205 3.133 -9.352 1.00 66.25 N
359
+ ATOM 358 CA LYS A 46 -2.094 3.473 -10.766 1.00 66.25 C
360
+ ATOM 359 C LYS A 46 -0.638 3.701 -11.164 1.00 66.25 C
361
+ ATOM 360 CB LYS A 46 -2.928 4.711 -11.094 1.00 66.25 C
362
+ ATOM 361 O LYS A 46 -0.015 4.672 -10.727 1.00 66.25 O
363
+ ATOM 362 CG LYS A 46 -4.367 4.406 -11.477 1.00 66.25 C
364
+ ATOM 363 CD LYS A 46 -5.094 5.656 -11.961 1.00 66.25 C
365
+ ATOM 364 CE LYS A 46 -6.555 5.367 -12.273 1.00 66.25 C
366
+ ATOM 365 NZ LYS A 46 -7.238 6.555 -12.875 1.00 66.25 N
367
+ ATOM 366 N ASP A 47 -0.024 2.693 -11.797 1.00 57.94 N
368
+ ATOM 367 CA ASP A 47 1.393 2.576 -12.133 1.00 57.94 C
369
+ ATOM 368 C ASP A 47 1.812 3.652 -13.133 1.00 57.94 C
370
+ ATOM 369 CB ASP A 47 1.698 1.188 -12.695 1.00 57.94 C
371
+ ATOM 370 O ASP A 47 2.965 4.090 -13.133 1.00 57.94 O
372
+ ATOM 371 CG ASP A 47 3.113 0.725 -12.398 1.00 57.94 C
373
+ ATOM 372 OD1 ASP A 47 4.074 1.294 -12.969 1.00 57.94 O
374
+ ATOM 373 OD2 ASP A 47 3.271 -0.220 -11.594 1.00 57.94 O
375
+ ATOM 374 N GLU A 48 0.947 4.230 -13.875 1.00 62.38 N
376
+ ATOM 375 CA GLU A 48 1.246 5.176 -14.945 1.00 62.38 C
377
+ ATOM 376 C GLU A 48 1.597 6.551 -14.383 1.00 62.38 C
378
+ ATOM 377 CB GLU A 48 0.062 5.289 -15.906 1.00 62.38 C
379
+ ATOM 378 O GLU A 48 2.484 7.230 -14.906 1.00 62.38 O
380
+ ATOM 379 CG GLU A 48 -0.234 4.004 -16.672 1.00 62.38 C
381
+ ATOM 380 CD GLU A 48 -1.395 4.141 -17.641 1.00 62.38 C
382
+ ATOM 381 OE1 GLU A 48 -1.153 4.223 -18.875 1.00 62.38 O
383
+ ATOM 382 OE2 GLU A 48 -2.555 4.164 -17.172 1.00 62.38 O
384
+ ATOM 383 N ILE A 49 1.209 6.836 -13.219 1.00 56.84 N
385
+ ATOM 384 CA ILE A 49 1.453 8.148 -12.625 1.00 56.84 C
386
+ ATOM 385 C ILE A 49 1.826 7.992 -11.156 1.00 56.84 C
387
+ ATOM 386 CB ILE A 49 0.222 9.070 -12.773 1.00 56.84 C
388
+ ATOM 387 O ILE A 49 1.984 8.984 -10.438 1.00 56.84 O
389
+ ATOM 388 CG1 ILE A 49 -1.022 8.398 -12.180 1.00 56.84 C
390
+ ATOM 389 CG2 ILE A 49 -0.002 9.445 -14.242 1.00 56.84 C
391
+ ATOM 390 CD1 ILE A 49 -2.221 9.328 -12.039 1.00 56.84 C
392
+ ATOM 391 N LYS A 50 2.109 6.637 -10.852 1.00 62.84 N
393
+ ATOM 392 CA LYS A 50 2.494 6.309 -9.484 1.00 62.84 C
394
+ ATOM 393 C LYS A 50 1.566 6.984 -8.477 1.00 62.84 C
395
+ ATOM 394 CB LYS A 50 3.943 6.723 -9.219 1.00 62.84 C
396
+ ATOM 395 O LYS A 50 2.023 7.715 -7.594 1.00 62.84 O
397
+ ATOM 396 CG LYS A 50 4.957 6.027 -10.117 1.00 62.84 C
398
+ ATOM 397 CD LYS A 50 5.969 5.227 -9.305 1.00 62.84 C
399
+ ATOM 398 CE LYS A 50 7.020 4.582 -10.195 1.00 62.84 C
400
+ ATOM 399 NZ LYS A 50 7.949 3.715 -9.422 1.00 62.84 N
401
+ ATOM 400 N THR A 51 0.210 6.898 -8.656 1.00 59.28 N
402
+ ATOM 401 CA THR A 51 -0.819 7.496 -7.812 1.00 59.28 C
403
+ ATOM 402 C THR A 51 -1.676 6.418 -7.156 1.00 59.28 C
404
+ ATOM 403 CB THR A 51 -1.719 8.453 -8.625 1.00 59.28 C
405
+ ATOM 404 O THR A 51 -1.914 5.363 -7.746 1.00 59.28 O
406
+ ATOM 405 CG2 THR A 51 -2.414 9.453 -7.711 1.00 59.28 C
407
+ ATOM 406 OG1 THR A 51 -0.918 9.156 -9.578 1.00 59.28 O
408
+ ATOM 407 N PHE A 52 -2.023 6.574 -5.770 1.00 59.53 N
409
+ ATOM 408 CA PHE A 52 -2.885 5.648 -5.043 1.00 59.53 C
410
+ ATOM 409 C PHE A 52 -4.242 6.281 -4.758 1.00 59.53 C
411
+ ATOM 410 CB PHE A 52 -2.223 5.207 -3.736 1.00 59.53 C
412
+ ATOM 411 O PHE A 52 -4.316 7.457 -4.387 1.00 59.53 O
413
+ ATOM 412 CG PHE A 52 -1.192 4.125 -3.910 1.00 59.53 C
414
+ ATOM 413 CD1 PHE A 52 -1.551 2.785 -3.828 1.00 59.53 C
415
+ ATOM 414 CD2 PHE A 52 0.135 4.445 -4.160 1.00 59.53 C
416
+ ATOM 415 CE1 PHE A 52 -0.600 1.780 -3.990 1.00 59.53 C
417
+ ATOM 416 CE2 PHE A 52 1.092 3.449 -4.320 1.00 59.53 C
418
+ ATOM 417 CZ PHE A 52 0.723 2.117 -4.234 1.00 59.53 C
419
+ ATOM 418 N THR A 53 -5.211 5.523 -5.121 1.00 60.47 N
420
+ ATOM 419 CA THR A 53 -6.562 5.992 -4.832 1.00 60.47 C
421
+ ATOM 420 C THR A 53 -7.223 5.109 -3.775 1.00 60.47 C
422
+ ATOM 421 CB THR A 53 -7.430 6.012 -6.102 1.00 60.47 C
423
+ ATOM 422 O THR A 53 -7.059 3.887 -3.789 1.00 60.47 O
424
+ ATOM 423 CG2 THR A 53 -8.711 6.812 -5.879 1.00 60.47 C
425
+ ATOM 424 OG1 THR A 53 -6.688 6.613 -7.172 1.00 60.47 O
426
+ ATOM 425 N VAL A 54 -7.703 5.812 -2.730 1.00 61.31 N
427
+ ATOM 426 CA VAL A 54 -8.438 5.051 -1.726 1.00 61.31 C
428
+ ATOM 427 C VAL A 54 -9.922 5.418 -1.782 1.00 61.31 C
429
+ ATOM 428 CB VAL A 54 -7.883 5.301 -0.306 1.00 61.31 C
430
+ ATOM 429 O VAL A 54 -10.273 6.598 -1.849 1.00 61.31 O
431
+ ATOM 430 CG1 VAL A 54 -8.117 6.750 0.121 1.00 61.31 C
432
+ ATOM 431 CG2 VAL A 54 -8.516 4.336 0.693 1.00 61.31 C
433
+ ATOM 432 N THR A 55 -10.750 4.320 -1.946 1.00 58.03 N
434
+ ATOM 433 CA THR A 55 -12.195 4.543 -1.926 1.00 58.03 C
435
+ ATOM 434 C THR A 55 -12.820 3.938 -0.673 1.00 58.03 C
436
+ ATOM 435 CB THR A 55 -12.867 3.955 -3.178 1.00 58.03 C
437
+ ATOM 436 O THR A 55 -12.484 2.812 -0.292 1.00 58.03 O
438
+ ATOM 437 CG2 THR A 55 -14.297 4.469 -3.322 1.00 58.03 C
439
+ ATOM 438 OG1 THR A 55 -12.117 4.328 -4.340 1.00 58.03 O
440
+ ATOM 439 N GLU A 56 -13.383 4.750 0.391 1.00 55.78 N
441
+ ATOM 440 CA GLU A 56 -14.164 4.172 1.482 1.00 55.78 C
442
+ ATOM 441 C GLU A 56 -15.438 3.510 0.963 1.00 55.78 C
443
+ ATOM 442 CB GLU A 56 -14.516 5.246 2.518 1.00 55.78 C
444
+ ATOM 443 O GLU A 56 -16.094 4.039 0.063 1.00 55.78 O
445
+ ATOM 444 CG GLU A 56 -13.586 5.262 3.727 1.00 55.78 C
446
+ ATOM 445 CD GLU A 56 -13.992 6.281 4.777 1.00 55.78 C
447
+ ATOM 446 OE1 GLU A 56 -14.391 5.879 5.895 1.00 55.78 O
448
+ ATOM 447 OE2 GLU A 56 -13.906 7.496 4.484 1.00 55.78 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_012_alphafold2_ptm_model_2_seed_003_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_012_alphafold2_ptm_model_2_seed_003.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.090535714285714,
6
+ "mean_plddt_core": 65.28363636363636,
7
+ "mean_plddt_switch_3A": 61.2155,
8
+ "mean_plddt_switch_2A": 61.27095238095238,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.827024546677273,
12
+ "rmsd_switch_3A": 9.743115093967875,
13
+ "rmsd_switch_2A": 9.950294062670133,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39991,
18
+ "tmalign_tm2": 0.39991,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.598295647161225,
25
+ "rmsd_switch_3A": 6.164141858057675,
26
+ "rmsd_switch_2A": 6.031887763221624,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.48851,
31
+ "tmalign_tm2": 0.48851,
32
+ "tmalign_aligned_len": 47,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_013_alphafold2_ptm_model_1_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -20.297 0.201 1.168 1.00 39.56 N
3
+ ATOM 2 CA THR A 1 -19.516 1.213 0.458 1.00 39.56 C
4
+ ATOM 3 C THR A 1 -18.047 0.791 0.340 1.00 39.56 C
5
+ ATOM 4 CB THR A 1 -19.609 2.580 1.163 1.00 39.56 C
6
+ ATOM 5 O THR A 1 -17.438 0.377 1.325 1.00 39.56 O
7
+ ATOM 6 CG2 THR A 1 -19.328 3.719 0.188 1.00 39.56 C
8
+ ATOM 7 OG1 THR A 1 -20.922 2.742 1.715 1.00 39.56 O
9
+ ATOM 8 N THR A 2 -17.641 0.248 -0.719 1.00 34.25 N
10
+ ATOM 9 CA THR A 2 -16.312 -0.247 -1.087 1.00 34.25 C
11
+ ATOM 10 C THR A 2 -15.398 0.905 -1.486 1.00 34.25 C
12
+ ATOM 11 CB THR A 2 -16.406 -1.263 -2.240 1.00 34.25 C
13
+ ATOM 12 O THR A 2 -15.758 1.729 -2.330 1.00 34.25 O
14
+ ATOM 13 CG2 THR A 2 -15.109 -2.068 -2.359 1.00 34.25 C
15
+ ATOM 14 OG1 THR A 2 -17.500 -2.160 -2.000 1.00 34.25 O
16
+ ATOM 15 N TYR A 3 -14.570 1.408 -0.577 1.00 37.94 N
17
+ ATOM 16 CA TYR A 3 -13.602 2.477 -0.800 1.00 37.94 C
18
+ ATOM 17 C TYR A 3 -12.258 1.913 -1.247 1.00 37.94 C
19
+ ATOM 18 CB TYR A 3 -13.422 3.312 0.471 1.00 37.94 C
20
+ ATOM 19 O TYR A 3 -11.836 0.850 -0.782 1.00 37.94 O
21
+ ATOM 20 CG TYR A 3 -14.664 4.047 0.896 1.00 37.94 C
22
+ ATOM 21 CD1 TYR A 3 -14.953 5.316 0.398 1.00 37.94 C
23
+ ATOM 22 CD2 TYR A 3 -15.555 3.479 1.798 1.00 37.94 C
24
+ ATOM 23 CE1 TYR A 3 -16.094 6.000 0.789 1.00 37.94 C
25
+ ATOM 24 CE2 TYR A 3 -16.703 4.152 2.195 1.00 37.94 C
26
+ ATOM 25 OH TYR A 3 -18.109 6.082 2.076 1.00 37.94 O
27
+ ATOM 26 CZ TYR A 3 -16.969 5.410 1.687 1.00 37.94 C
28
+ ATOM 27 N LYS A 4 -11.969 2.180 -2.479 1.00 44.25 N
29
+ ATOM 28 CA LYS A 4 -10.656 1.873 -3.053 1.00 44.25 C
30
+ ATOM 29 C LYS A 4 -9.648 2.977 -2.746 1.00 44.25 C
31
+ ATOM 30 CB LYS A 4 -10.773 1.672 -4.566 1.00 44.25 C
32
+ ATOM 31 O LYS A 4 -9.922 4.156 -2.975 1.00 44.25 O
33
+ ATOM 32 CG LYS A 4 -9.516 1.108 -5.211 1.00 44.25 C
34
+ ATOM 33 CD LYS A 4 -9.719 0.841 -6.695 1.00 44.25 C
35
+ ATOM 34 CE LYS A 4 -8.445 0.324 -7.352 1.00 44.25 C
36
+ ATOM 35 NZ LYS A 4 -8.633 0.082 -8.812 1.00 44.25 N
37
+ ATOM 36 N LEU A 5 -8.758 2.650 -1.735 1.00 49.50 N
38
+ ATOM 37 CA LEU A 5 -7.680 3.596 -1.452 1.00 49.50 C
39
+ ATOM 38 C LEU A 5 -6.445 3.277 -2.285 1.00 49.50 C
40
+ ATOM 39 CB LEU A 5 -7.328 3.574 0.038 1.00 49.50 C
41
+ ATOM 40 O LEU A 5 -5.934 2.156 -2.244 1.00 49.50 O
42
+ ATOM 41 CG LEU A 5 -6.391 4.680 0.528 1.00 49.50 C
43
+ ATOM 42 CD1 LEU A 5 -7.152 5.996 0.657 1.00 49.50 C
44
+ ATOM 43 CD2 LEU A 5 -5.754 4.293 1.858 1.00 49.50 C
45
+ ATOM 44 N ILE A 6 -6.262 4.023 -3.334 1.00 57.19 N
46
+ ATOM 45 CA ILE A 6 -5.094 3.936 -4.199 1.00 57.19 C
47
+ ATOM 46 C ILE A 6 -3.996 4.863 -3.684 1.00 57.19 C
48
+ ATOM 47 CB ILE A 6 -5.445 4.289 -5.664 1.00 57.19 C
49
+ ATOM 48 O ILE A 6 -4.207 6.070 -3.551 1.00 57.19 O
50
+ ATOM 49 CG1 ILE A 6 -6.562 3.371 -6.180 1.00 57.19 C
51
+ ATOM 50 CG2 ILE A 6 -4.207 4.195 -6.555 1.00 57.19 C
52
+ ATOM 51 CD1 ILE A 6 -7.078 3.742 -7.562 1.00 57.19 C
53
+ ATOM 52 N LEU A 7 -2.963 4.250 -2.955 1.00 60.50 N
54
+ ATOM 53 CA LEU A 7 -1.845 5.055 -2.477 1.00 60.50 C
55
+ ATOM 54 C LEU A 7 -0.779 5.203 -3.557 1.00 60.50 C
56
+ ATOM 55 CB LEU A 7 -1.232 4.434 -1.220 1.00 60.50 C
57
+ ATOM 56 O LEU A 7 -0.263 4.203 -4.066 1.00 60.50 O
58
+ ATOM 57 CG LEU A 7 -2.105 4.441 0.036 1.00 60.50 C
59
+ ATOM 58 CD1 LEU A 7 -1.578 3.436 1.056 1.00 60.50 C
60
+ ATOM 59 CD2 LEU A 7 -2.166 5.840 0.637 1.00 60.50 C
61
+ ATOM 60 N ASN A 8 -0.924 6.289 -4.324 1.00 56.62 N
62
+ ATOM 61 CA ASN A 8 0.041 6.645 -5.359 1.00 56.62 C
63
+ ATOM 62 C ASN A 8 1.376 7.074 -4.758 1.00 56.62 C
64
+ ATOM 63 CB ASN A 8 -0.517 7.750 -6.258 1.00 56.62 C
65
+ ATOM 64 O ASN A 8 1.429 8.008 -3.953 1.00 56.62 O
66
+ ATOM 65 CG ASN A 8 0.204 7.844 -7.586 1.00 56.62 C
67
+ ATOM 66 ND2 ASN A 8 -0.430 8.484 -8.562 1.00 56.62 N
68
+ ATOM 67 OD1 ASN A 8 1.321 7.340 -7.738 1.00 56.62 O
69
+ ATOM 68 N LEU A 9 2.373 6.281 -4.629 1.00 53.94 N
70
+ ATOM 69 CA LEU A 9 3.727 6.387 -4.094 1.00 53.94 C
71
+ ATOM 70 C LEU A 9 4.480 7.543 -4.746 1.00 53.94 C
72
+ ATOM 71 CB LEU A 9 4.492 5.078 -4.316 1.00 53.94 C
73
+ ATOM 72 O LEU A 9 5.570 7.906 -4.301 1.00 53.94 O
74
+ ATOM 73 CG LEU A 9 3.990 3.861 -3.533 1.00 53.94 C
75
+ ATOM 74 CD1 LEU A 9 4.668 2.592 -4.039 1.00 53.94 C
76
+ ATOM 75 CD2 LEU A 9 4.234 4.047 -2.041 1.00 53.94 C
77
+ ATOM 76 N LYS A 10 3.875 8.133 -5.859 1.00 50.16 N
78
+ ATOM 77 CA LYS A 10 4.465 9.312 -6.500 1.00 50.16 C
79
+ ATOM 78 C LYS A 10 4.297 10.555 -5.629 1.00 50.16 C
80
+ ATOM 79 CB LYS A 10 3.834 9.547 -7.875 1.00 50.16 C
81
+ ATOM 80 O LYS A 10 5.164 11.430 -5.613 1.00 50.16 O
82
+ ATOM 81 CG LYS A 10 4.809 9.398 -9.031 1.00 50.16 C
83
+ ATOM 82 CD LYS A 10 4.152 9.750 -10.359 1.00 50.16 C
84
+ ATOM 83 CE LYS A 10 5.117 9.578 -11.523 1.00 50.16 C
85
+ ATOM 84 NZ LYS A 10 4.500 9.984 -12.820 1.00 50.16 N
86
+ ATOM 85 N GLN A 11 3.330 10.531 -4.730 1.00 51.12 N
87
+ ATOM 86 CA GLN A 11 3.076 11.617 -3.783 1.00 51.12 C
88
+ ATOM 87 C GLN A 11 3.766 11.352 -2.447 1.00 51.12 C
89
+ ATOM 88 CB GLN A 11 1.572 11.805 -3.570 1.00 51.12 C
90
+ ATOM 89 O GLN A 11 3.883 12.250 -1.614 1.00 51.12 O
91
+ ATOM 90 CG GLN A 11 0.849 12.383 -4.777 1.00 51.12 C
92
+ ATOM 91 CD GLN A 11 -0.560 12.844 -4.449 1.00 51.12 C
93
+ ATOM 92 NE2 GLN A 11 -0.986 13.938 -5.070 1.00 51.12 N
94
+ ATOM 93 OE1 GLN A 11 -1.260 12.219 -3.646 1.00 51.12 O
95
+ ATOM 94 N ALA A 12 4.258 10.000 -2.172 1.00 56.25 N
96
+ ATOM 95 CA ALA A 12 5.109 9.570 -1.065 1.00 56.25 C
97
+ ATOM 96 C ALA A 12 6.555 10.016 -1.284 1.00 56.25 C
98
+ ATOM 97 CB ALA A 12 5.043 8.062 -0.892 1.00 56.25 C
99
+ ATOM 98 O ALA A 12 7.023 10.078 -2.422 1.00 56.25 O
100
+ ATOM 99 N LYS A 13 6.785 11.250 -0.844 1.00 54.41 N
101
+ ATOM 100 CA LYS A 13 8.094 11.898 -0.966 1.00 54.41 C
102
+ ATOM 101 C LYS A 13 9.102 10.969 -1.646 1.00 54.41 C
103
+ ATOM 102 CB LYS A 13 8.609 12.320 0.409 1.00 54.41 C
104
+ ATOM 103 O LYS A 13 9.156 9.781 -1.341 1.00 54.41 O
105
+ ATOM 104 CG LYS A 13 7.945 13.562 0.969 1.00 54.41 C
106
+ ATOM 105 CD LYS A 13 8.695 14.102 2.180 1.00 54.41 C
107
+ ATOM 106 CE LYS A 13 8.016 15.344 2.754 1.00 54.41 C
108
+ ATOM 107 NZ LYS A 13 8.789 15.922 3.891 1.00 54.41 N
109
+ ATOM 108 N GLU A 14 9.414 11.188 -2.939 1.00 47.75 N
110
+ ATOM 109 CA GLU A 14 10.406 10.547 -3.795 1.00 47.75 C
111
+ ATOM 110 C GLU A 14 11.500 9.875 -2.967 1.00 47.75 C
112
+ ATOM 111 CB GLU A 14 11.031 11.570 -4.754 1.00 47.75 C
113
+ ATOM 112 O GLU A 14 11.984 8.797 -3.322 1.00 47.75 O
114
+ ATOM 113 CG GLU A 14 10.172 11.859 -5.977 1.00 47.75 C
115
+ ATOM 114 CD GLU A 14 10.828 12.820 -6.957 1.00 47.75 C
116
+ ATOM 115 OE1 GLU A 14 10.234 13.102 -8.023 1.00 47.75 O
117
+ ATOM 116 OE2 GLU A 14 11.953 13.281 -6.664 1.00 47.75 O
118
+ ATOM 117 N GLU A 15 11.844 10.352 -1.786 1.00 47.69 N
119
+ ATOM 118 CA GLU A 15 12.836 9.820 -0.856 1.00 47.69 C
120
+ ATOM 119 C GLU A 15 12.305 8.594 -0.115 1.00 47.69 C
121
+ ATOM 120 CB GLU A 15 13.266 10.891 0.145 1.00 47.69 C
122
+ ATOM 121 O GLU A 15 13.047 7.652 0.155 1.00 47.69 O
123
+ ATOM 122 CG GLU A 15 14.422 11.758 -0.336 1.00 47.69 C
124
+ ATOM 123 CD GLU A 15 14.633 13.008 0.502 1.00 47.69 C
125
+ ATOM 124 OE1 GLU A 15 15.617 13.742 0.266 1.00 47.69 O
126
+ ATOM 125 OE2 GLU A 15 13.797 13.258 1.404 1.00 47.69 O
127
+ ATOM 126 N ALA A 16 11.078 8.438 0.207 1.00 53.75 N
128
+ ATOM 127 CA ALA A 16 10.367 7.344 0.873 1.00 53.75 C
129
+ ATOM 128 C ALA A 16 10.062 6.215 -0.103 1.00 53.75 C
130
+ ATOM 129 CB ALA A 16 9.078 7.859 1.512 1.00 53.75 C
131
+ ATOM 130 O ALA A 16 10.102 5.039 0.266 1.00 53.75 O
132
+ ATOM 131 N ILE A 17 9.969 6.488 -1.471 1.00 52.41 N
133
+ ATOM 132 CA ILE A 17 9.734 5.559 -2.570 1.00 52.41 C
134
+ ATOM 133 C ILE A 17 11.039 4.859 -2.945 1.00 52.41 C
135
+ ATOM 134 CB ILE A 17 9.141 6.277 -3.801 1.00 52.41 C
136
+ ATOM 135 O ILE A 17 11.047 3.662 -3.242 1.00 52.41 O
137
+ ATOM 136 CG1 ILE A 17 7.781 6.898 -3.453 1.00 52.41 C
138
+ ATOM 137 CG2 ILE A 17 9.016 5.312 -4.984 1.00 52.41 C
139
+ ATOM 138 CD1 ILE A 17 7.211 7.793 -4.543 1.00 52.41 C
140
+ ATOM 139 N LYS A 18 12.211 5.512 -2.875 1.00 51.19 N
141
+ ATOM 140 CA LYS A 18 13.555 4.984 -3.070 1.00 51.19 C
142
+ ATOM 141 C LYS A 18 13.922 3.996 -1.968 1.00 51.19 C
143
+ ATOM 142 CB LYS A 18 14.578 6.121 -3.117 1.00 51.19 C
144
+ ATOM 143 O LYS A 18 14.594 2.994 -2.225 1.00 51.19 O
145
+ ATOM 144 CG LYS A 18 15.859 5.773 -3.863 1.00 51.19 C
146
+ ATOM 145 CD LYS A 18 16.781 6.980 -3.986 1.00 51.19 C
147
+ ATOM 146 CE LYS A 18 18.109 6.609 -4.629 1.00 51.19 C
148
+ ATOM 147 NZ LYS A 18 18.984 7.801 -4.805 1.00 51.19 N
149
+ ATOM 148 N GLU A 19 13.359 4.172 -0.791 1.00 54.25 N
150
+ ATOM 149 CA GLU A 19 13.516 3.293 0.364 1.00 54.25 C
151
+ ATOM 150 C GLU A 19 12.539 2.125 0.308 1.00 54.25 C
152
+ ATOM 151 CB GLU A 19 13.328 4.078 1.666 1.00 54.25 C
153
+ ATOM 152 O GLU A 19 12.812 1.051 0.846 1.00 54.25 O
154
+ ATOM 153 CG GLU A 19 14.586 4.797 2.137 1.00 54.25 C
155
+ ATOM 154 CD GLU A 19 14.469 5.336 3.555 1.00 54.25 C
156
+ ATOM 155 OE1 GLU A 19 15.508 5.664 4.164 1.00 54.25 O
157
+ ATOM 156 OE2 GLU A 19 13.328 5.430 4.059 1.00 54.25 O
158
+ ATOM 157 N LEU A 20 11.508 2.262 -0.548 1.00 60.62 N
159
+ ATOM 158 CA LEU A 20 10.469 1.260 -0.762 1.00 60.62 C
160
+ ATOM 159 C LEU A 20 10.781 0.407 -1.987 1.00 60.62 C
161
+ ATOM 160 CB LEU A 20 9.102 1.931 -0.927 1.00 60.62 C
162
+ ATOM 161 O LEU A 20 9.906 0.174 -2.826 1.00 60.62 O
163
+ ATOM 162 CG LEU A 20 8.523 2.609 0.317 1.00 60.62 C
164
+ ATOM 163 CD1 LEU A 20 7.344 3.500 -0.064 1.00 60.62 C
165
+ ATOM 164 CD2 LEU A 20 8.102 1.568 1.348 1.00 60.62 C
166
+ ATOM 165 N VAL A 21 11.945 -0.008 -2.268 1.00 61.19 N
167
+ ATOM 166 CA VAL A 21 12.508 -0.732 -3.404 1.00 61.19 C
168
+ ATOM 167 C VAL A 21 12.250 -2.229 -3.240 1.00 61.19 C
169
+ ATOM 168 CB VAL A 21 14.023 -0.462 -3.557 1.00 61.19 C
170
+ ATOM 169 O VAL A 21 12.109 -2.951 -4.230 1.00 61.19 O
171
+ ATOM 170 CG1 VAL A 21 14.320 0.182 -4.910 1.00 61.19 C
172
+ ATOM 171 CG2 VAL A 21 14.523 0.422 -2.416 1.00 61.19 C
173
+ ATOM 172 N ASP A 22 11.805 -2.605 -2.025 1.00 67.75 N
174
+ ATOM 173 CA ASP A 22 11.516 -4.016 -1.788 1.00 67.75 C
175
+ ATOM 174 C ASP A 22 10.070 -4.211 -1.324 1.00 67.75 C
176
+ ATOM 175 CB ASP A 22 12.484 -4.598 -0.754 1.00 67.75 C
177
+ ATOM 176 O ASP A 22 9.492 -3.322 -0.694 1.00 67.75 O
178
+ ATOM 177 CG ASP A 22 12.312 -3.986 0.625 1.00 67.75 C
179
+ ATOM 178 OD1 ASP A 22 11.555 -4.543 1.450 1.00 67.75 O
180
+ ATOM 179 OD2 ASP A 22 12.938 -2.936 0.890 1.00 67.75 O
181
+ ATOM 180 N ALA A 23 9.398 -5.188 -1.820 1.00 63.53 N
182
+ ATOM 181 CA ALA A 23 8.016 -5.566 -1.559 1.00 63.53 C
183
+ ATOM 182 C ALA A 23 7.738 -5.641 -0.059 1.00 63.53 C
184
+ ATOM 183 CB ALA A 23 7.695 -6.906 -2.219 1.00 63.53 C
185
+ ATOM 184 O ALA A 23 6.656 -5.262 0.399 1.00 63.53 O
186
+ ATOM 185 N GLY A 24 8.719 -6.020 0.695 1.00 69.00 N
187
+ ATOM 186 CA GLY A 24 8.617 -6.113 2.143 1.00 69.00 C
188
+ ATOM 187 C GLY A 24 8.562 -4.762 2.828 1.00 69.00 C
189
+ ATOM 188 O GLY A 24 7.758 -4.555 3.738 1.00 69.00 O
190
+ ATOM 189 N THR A 25 9.344 -3.801 2.379 1.00 70.62 N
191
+ ATOM 190 CA THR A 25 9.398 -2.436 2.893 1.00 70.62 C
192
+ ATOM 191 C THR A 25 8.195 -1.632 2.416 1.00 70.62 C
193
+ ATOM 192 CB THR A 25 10.695 -1.727 2.459 1.00 70.62 C
194
+ ATOM 193 O THR A 25 7.645 -0.823 3.166 1.00 70.62 O
195
+ ATOM 194 CG2 THR A 25 10.836 -0.371 3.145 1.00 70.62 C
196
+ ATOM 195 OG1 THR A 25 11.820 -2.545 2.807 1.00 70.62 O
197
+ ATOM 196 N ALA A 26 7.734 -1.884 1.281 1.00 68.62 N
198
+ ATOM 197 CA ALA A 26 6.547 -1.266 0.695 1.00 68.62 C
199
+ ATOM 198 C ALA A 26 5.281 -1.699 1.432 1.00 68.62 C
200
+ ATOM 199 CB ALA A 26 6.441 -1.615 -0.787 1.00 68.62 C
201
+ ATOM 200 O ALA A 26 4.410 -0.876 1.716 1.00 68.62 O
202
+ ATOM 201 N GLU A 27 5.188 -2.902 1.763 1.00 69.88 N
203
+ ATOM 202 CA GLU A 27 4.062 -3.463 2.504 1.00 69.88 C
204
+ ATOM 203 C GLU A 27 3.980 -2.877 3.910 1.00 69.88 C
205
+ ATOM 204 CB GLU A 27 4.172 -4.988 2.574 1.00 69.88 C
206
+ ATOM 205 O GLU A 27 2.896 -2.527 4.379 1.00 69.88 O
207
+ ATOM 206 CG GLU A 27 2.965 -5.664 3.205 1.00 69.88 C
208
+ ATOM 207 CD GLU A 27 3.051 -7.184 3.193 1.00 69.88 C
209
+ ATOM 208 OE1 GLU A 27 2.252 -7.840 3.896 1.00 69.88 O
210
+ ATOM 209 OE2 GLU A 27 3.926 -7.715 2.477 1.00 69.88 O
211
+ ATOM 210 N LYS A 28 5.082 -2.773 4.660 1.00 76.12 N
212
+ ATOM 211 CA LYS A 28 5.129 -2.184 5.996 1.00 76.12 C
213
+ ATOM 212 C LYS A 28 4.688 -0.724 5.973 1.00 76.12 C
214
+ ATOM 213 CB LYS A 28 6.535 -2.295 6.582 1.00 76.12 C
215
+ ATOM 214 O LYS A 28 3.947 -0.278 6.852 1.00 76.12 O
216
+ ATOM 215 CG LYS A 28 6.906 -3.697 7.051 1.00 76.12 C
217
+ ATOM 216 CD LYS A 28 8.289 -3.729 7.688 1.00 76.12 C
218
+ ATOM 217 CE LYS A 28 8.664 -5.133 8.133 1.00 76.12 C
219
+ ATOM 218 NZ LYS A 28 10.039 -5.180 8.719 1.00 76.12 N
220
+ ATOM 219 N TYR A 29 5.188 0.022 5.008 1.00 73.19 N
221
+ ATOM 220 CA TYR A 29 4.852 1.430 4.828 1.00 73.19 C
222
+ ATOM 221 C TYR A 29 3.373 1.598 4.496 1.00 73.19 C
223
+ ATOM 222 CB TYR A 29 5.707 2.049 3.719 1.00 73.19 C
224
+ ATOM 223 O TYR A 29 2.705 2.484 5.035 1.00 73.19 O
225
+ ATOM 224 CG TYR A 29 5.621 3.555 3.654 1.00 73.19 C
226
+ ATOM 225 CD1 TYR A 29 4.762 4.184 2.758 1.00 73.19 C
227
+ ATOM 226 CD2 TYR A 29 6.398 4.352 4.488 1.00 73.19 C
228
+ ATOM 227 CE1 TYR A 29 4.676 5.570 2.695 1.00 73.19 C
229
+ ATOM 228 CE2 TYR A 29 6.324 5.738 4.434 1.00 73.19 C
230
+ ATOM 229 OH TYR A 29 5.383 7.711 3.477 1.00 73.19 O
231
+ ATOM 230 CZ TYR A 29 5.461 6.340 3.535 1.00 73.19 C
232
+ ATOM 231 N PHE A 30 2.930 0.792 3.691 1.00 69.06 N
233
+ ATOM 232 CA PHE A 30 1.529 0.794 3.283 1.00 69.06 C
234
+ ATOM 233 C PHE A 30 0.621 0.473 4.465 1.00 69.06 C
235
+ ATOM 234 CB PHE A 30 1.297 -0.214 2.152 1.00 69.06 C
236
+ ATOM 235 O PHE A 30 -0.422 1.106 4.641 1.00 69.06 O
237
+ ATOM 236 CG PHE A 30 1.652 0.312 0.789 1.00 69.06 C
238
+ ATOM 237 CD1 PHE A 30 0.738 1.061 0.057 1.00 69.06 C
239
+ ATOM 238 CD2 PHE A 30 2.902 0.058 0.237 1.00 69.06 C
240
+ ATOM 239 CE1 PHE A 30 1.064 1.548 -1.206 1.00 69.06 C
241
+ ATOM 240 CE2 PHE A 30 3.234 0.542 -1.024 1.00 69.06 C
242
+ ATOM 241 CZ PHE A 30 2.314 1.286 -1.745 1.00 69.06 C
243
+ ATOM 242 N LYS A 31 0.955 -0.412 5.316 1.00 72.38 N
244
+ ATOM 243 CA LYS A 31 0.221 -0.770 6.527 1.00 72.38 C
245
+ ATOM 244 C LYS A 31 0.237 0.374 7.535 1.00 72.38 C
246
+ ATOM 245 CB LYS A 31 0.807 -2.033 7.156 1.00 72.38 C
247
+ ATOM 246 O LYS A 31 -0.753 0.608 8.234 1.00 72.38 O
248
+ ATOM 247 CG LYS A 31 0.406 -3.320 6.449 1.00 72.38 C
249
+ ATOM 248 CD LYS A 31 0.930 -4.547 7.184 1.00 72.38 C
250
+ ATOM 249 CE LYS A 31 0.524 -5.836 6.480 1.00 72.38 C
251
+ ATOM 250 NZ LYS A 31 1.050 -7.043 7.188 1.00 72.38 N
252
+ ATOM 251 N LEU A 32 1.371 1.062 7.570 1.00 75.31 N
253
+ ATOM 252 CA LEU A 32 1.510 2.217 8.453 1.00 75.31 C
254
+ ATOM 253 C LEU A 32 0.558 3.334 8.039 1.00 75.31 C
255
+ ATOM 254 CB LEU A 32 2.953 2.730 8.438 1.00 75.31 C
256
+ ATOM 255 O LEU A 32 -0.103 3.938 8.891 1.00 75.31 O
257
+ ATOM 256 CG LEU A 32 3.352 3.660 9.586 1.00 75.31 C
258
+ ATOM 257 CD1 LEU A 32 4.438 3.014 10.438 1.00 75.31 C
259
+ ATOM 258 CD2 LEU A 32 3.820 5.008 9.047 1.00 75.31 C
260
+ ATOM 259 N ILE A 33 0.552 3.621 6.773 1.00 72.38 N
261
+ ATOM 260 CA ILE A 33 -0.302 4.664 6.211 1.00 72.38 C
262
+ ATOM 261 C ILE A 33 -1.769 4.270 6.367 1.00 72.38 C
263
+ ATOM 262 CB ILE A 33 0.029 4.922 4.727 1.00 72.38 C
264
+ ATOM 263 O ILE A 33 -2.607 5.098 6.727 1.00 72.38 O
265
+ ATOM 264 CG1 ILE A 33 1.459 5.453 4.582 1.00 72.38 C
266
+ ATOM 265 CG2 ILE A 33 -0.981 5.895 4.109 1.00 72.38 C
267
+ ATOM 266 CD1 ILE A 33 1.890 5.691 3.141 1.00 72.38 C
268
+ ATOM 267 N ALA A 34 -2.053 3.035 6.035 1.00 69.94 N
269
+ ATOM 268 CA ALA A 34 -3.400 2.490 6.180 1.00 69.94 C
270
+ ATOM 269 C ALA A 34 -3.867 2.568 7.633 1.00 69.94 C
271
+ ATOM 270 CB ALA A 34 -3.447 1.048 5.688 1.00 69.94 C
272
+ ATOM 271 O ALA A 34 -5.016 2.932 7.902 1.00 69.94 O
273
+ ATOM 272 N ASN A 35 -3.031 2.213 8.547 1.00 74.56 N
274
+ ATOM 273 CA ASN A 35 -3.318 2.309 9.969 1.00 74.56 C
275
+ ATOM 274 C ASN A 35 -3.518 3.758 10.406 1.00 74.56 C
276
+ ATOM 275 CB ASN A 35 -2.199 1.658 10.789 1.00 74.56 C
277
+ ATOM 276 O ASN A 35 -4.379 4.047 11.242 1.00 74.56 O
278
+ ATOM 277 CG ASN A 35 -2.281 0.145 10.789 1.00 74.56 C
279
+ ATOM 278 ND2 ASN A 35 -1.186 -0.508 11.164 1.00 74.56 N
280
+ ATOM 279 OD1 ASN A 35 -3.318 -0.434 10.453 1.00 74.56 O
281
+ ATOM 280 N ALA A 36 -2.705 4.652 9.883 1.00 77.12 N
282
+ ATOM 281 CA ALA A 36 -2.812 6.082 10.172 1.00 77.12 C
283
+ ATOM 282 C ALA A 36 -4.137 6.645 9.664 1.00 77.12 C
284
+ ATOM 283 CB ALA A 36 -1.643 6.840 9.547 1.00 77.12 C
285
+ ATOM 284 O ALA A 36 -4.707 7.551 10.281 1.00 77.12 O
286
+ ATOM 285 N LYS A 37 -4.590 6.066 8.656 1.00 70.81 N
287
+ ATOM 286 CA LYS A 37 -5.809 6.547 8.016 1.00 70.81 C
288
+ ATOM 287 C LYS A 37 -7.023 5.738 8.461 1.00 70.81 C
289
+ ATOM 288 CB LYS A 37 -5.672 6.492 6.492 1.00 70.81 C
290
+ ATOM 289 O LYS A 37 -8.141 5.965 7.984 1.00 70.81 O
291
+ ATOM 290 CG LYS A 37 -4.602 7.418 5.934 1.00 70.81 C
292
+ ATOM 291 CD LYS A 37 -5.074 8.867 5.906 1.00 70.81 C
293
+ ATOM 292 CE LYS A 37 -4.070 9.773 5.203 1.00 70.81 C
294
+ ATOM 293 NZ LYS A 37 -4.410 11.211 5.375 1.00 70.81 N
295
+ ATOM 294 N THR A 38 -6.816 4.785 9.484 1.00 73.50 N
296
+ ATOM 295 CA THR A 38 -7.855 3.943 10.070 1.00 73.50 C
297
+ ATOM 296 C THR A 38 -8.547 3.113 8.992 1.00 73.50 C
298
+ ATOM 297 CB THR A 38 -8.906 4.789 10.820 1.00 73.50 C
299
+ ATOM 298 O THR A 38 -9.766 2.951 9.008 1.00 73.50 O
300
+ ATOM 299 CG2 THR A 38 -8.289 5.465 12.039 1.00 73.50 C
301
+ ATOM 300 OG1 THR A 38 -9.422 5.793 9.938 1.00 73.50 O
302
+ ATOM 301 N VAL A 39 -7.812 2.811 7.941 1.00 65.69 N
303
+ ATOM 302 CA VAL A 39 -8.312 1.999 6.832 1.00 65.69 C
304
+ ATOM 303 C VAL A 39 -8.000 0.526 7.094 1.00 65.69 C
305
+ ATOM 304 CB VAL A 39 -7.699 2.441 5.484 1.00 65.69 C
306
+ ATOM 305 O VAL A 39 -6.848 0.158 7.328 1.00 65.69 O
307
+ ATOM 306 CG1 VAL A 39 -8.172 1.532 4.352 1.00 65.69 C
308
+ ATOM 307 CG2 VAL A 39 -8.055 3.898 5.191 1.00 65.69 C
309
+ ATOM 308 N GLU A 40 -9.078 -0.242 7.508 1.00 61.38 N
310
+ ATOM 309 CA GLU A 40 -8.961 -1.683 7.715 1.00 61.38 C
311
+ ATOM 310 C GLU A 40 -9.414 -2.455 6.477 1.00 61.38 C
312
+ ATOM 311 CB GLU A 40 -9.781 -2.115 8.930 1.00 61.38 C
313
+ ATOM 312 O GLU A 40 -10.461 -2.158 5.902 1.00 61.38 O
314
+ ATOM 313 CG GLU A 40 -9.055 -1.940 10.258 1.00 61.38 C
315
+ ATOM 314 CD GLU A 40 -9.820 -2.521 11.438 1.00 61.38 C
316
+ ATOM 315 OE1 GLU A 40 -9.203 -2.719 12.516 1.00 61.38 O
317
+ ATOM 316 OE2 GLU A 40 -11.031 -2.781 11.289 1.00 61.38 O
318
+ ATOM 317 N GLY A 41 -8.461 -3.057 5.680 1.00 62.09 N
319
+ ATOM 318 CA GLY A 41 -8.844 -3.793 4.484 1.00 62.09 C
320
+ ATOM 319 C GLY A 41 -7.754 -4.711 3.975 1.00 62.09 C
321
+ ATOM 320 O GLY A 41 -6.770 -4.969 4.676 1.00 62.09 O
322
+ ATOM 321 N VAL A 42 -8.117 -5.660 3.160 1.00 59.91 N
323
+ ATOM 322 CA VAL A 42 -7.203 -6.598 2.518 1.00 59.91 C
324
+ ATOM 323 C VAL A 42 -6.328 -5.859 1.508 1.00 59.91 C
325
+ ATOM 324 CB VAL A 42 -7.965 -7.746 1.821 1.00 59.91 C
326
+ ATOM 325 O VAL A 42 -6.832 -5.098 0.679 1.00 59.91 O
327
+ ATOM 326 CG1 VAL A 42 -6.992 -8.719 1.161 1.00 59.91 C
328
+ ATOM 327 CG2 VAL A 42 -8.859 -8.477 2.822 1.00 59.91 C
329
+ ATOM 328 N TRP A 43 -5.027 -6.035 1.745 1.00 64.12 N
330
+ ATOM 329 CA TRP A 43 -4.023 -5.309 0.977 1.00 64.12 C
331
+ ATOM 330 C TRP A 43 -3.512 -6.148 -0.189 1.00 64.12 C
332
+ ATOM 331 CB TRP A 43 -2.854 -4.895 1.875 1.00 64.12 C
333
+ ATOM 332 O TRP A 43 -3.209 -7.332 -0.022 1.00 64.12 O
334
+ ATOM 333 CG TRP A 43 -3.264 -4.121 3.092 1.00 64.12 C
335
+ ATOM 334 CD1 TRP A 43 -3.693 -4.633 4.285 1.00 64.12 C
336
+ ATOM 335 CD2 TRP A 43 -3.287 -2.699 3.232 1.00 64.12 C
337
+ ATOM 336 CE2 TRP A 43 -3.742 -2.416 4.539 1.00 64.12 C
338
+ ATOM 337 CE3 TRP A 43 -2.967 -1.635 2.381 1.00 64.12 C
339
+ ATOM 338 NE1 TRP A 43 -3.982 -3.611 5.160 1.00 64.12 N
340
+ ATOM 339 CH2 TRP A 43 -3.564 -0.087 4.160 1.00 64.12 C
341
+ ATOM 340 CZ2 TRP A 43 -3.885 -1.109 5.016 1.00 64.12 C
342
+ ATOM 341 CZ3 TRP A 43 -3.111 -0.335 2.854 1.00 64.12 C
343
+ ATOM 342 N THR A 44 -3.752 -5.586 -1.427 1.00 63.22 N
344
+ ATOM 343 CA THR A 44 -3.137 -6.266 -2.561 1.00 63.22 C
345
+ ATOM 344 C THR A 44 -2.107 -5.367 -3.238 1.00 63.22 C
346
+ ATOM 345 CB THR A 44 -4.195 -6.707 -3.590 1.00 63.22 C
347
+ ATOM 346 O THR A 44 -2.385 -4.199 -3.516 1.00 63.22 O
348
+ ATOM 347 CG2 THR A 44 -3.604 -7.684 -4.602 1.00 63.22 C
349
+ ATOM 348 OG1 THR A 44 -5.281 -7.344 -2.906 1.00 63.22 O
350
+ ATOM 349 N LEU A 45 -0.900 -5.824 -3.166 1.00 65.06 N
351
+ ATOM 350 CA LEU A 45 0.189 -5.109 -3.822 1.00 65.06 C
352
+ ATOM 351 C LEU A 45 0.159 -5.340 -5.332 1.00 65.06 C
353
+ ATOM 352 CB LEU A 45 1.540 -5.551 -3.254 1.00 65.06 C
354
+ ATOM 353 O LEU A 45 0.124 -6.484 -5.785 1.00 65.06 O
355
+ ATOM 354 CG LEU A 45 2.777 -4.871 -3.842 1.00 65.06 C
356
+ ATOM 355 CD1 LEU A 45 2.859 -3.420 -3.375 1.00 65.06 C
357
+ ATOM 356 CD2 LEU A 45 4.039 -5.633 -3.457 1.00 65.06 C
358
+ ATOM 357 N LYS A 46 -0.063 -4.285 -6.070 1.00 67.19 N
359
+ ATOM 358 CA LYS A 46 0.124 -4.379 -7.512 1.00 67.19 C
360
+ ATOM 359 C LYS A 46 1.556 -4.027 -7.906 1.00 67.19 C
361
+ ATOM 360 CB LYS A 46 -0.860 -3.463 -8.242 1.00 67.19 C
362
+ ATOM 361 O LYS A 46 1.986 -2.883 -7.746 1.00 67.19 O
363
+ ATOM 362 CG LYS A 46 -2.268 -4.027 -8.352 1.00 67.19 C
364
+ ATOM 363 CD LYS A 46 -3.131 -3.205 -9.297 1.00 67.19 C
365
+ ATOM 364 CE LYS A 46 -4.547 -3.758 -9.391 1.00 67.19 C
366
+ ATOM 365 NZ LYS A 46 -5.383 -2.979 -10.352 1.00 67.19 N
367
+ ATOM 366 N ASP A 47 2.295 -5.051 -8.117 1.00 61.06 N
368
+ ATOM 367 CA ASP A 47 3.738 -5.016 -8.336 1.00 61.06 C
369
+ ATOM 368 C ASP A 47 4.086 -4.141 -9.539 1.00 61.06 C
370
+ ATOM 369 CB ASP A 47 4.289 -6.426 -8.531 1.00 61.06 C
371
+ ATOM 370 O ASP A 47 5.152 -3.520 -9.578 1.00 61.06 O
372
+ ATOM 371 CG ASP A 47 5.770 -6.539 -8.211 1.00 61.06 C
373
+ ATOM 372 OD1 ASP A 47 6.301 -5.668 -7.484 1.00 61.06 O
374
+ ATOM 373 OD2 ASP A 47 6.406 -7.504 -8.680 1.00 61.06 O
375
+ ATOM 374 N GLU A 48 3.174 -3.859 -10.398 1.00 61.78 N
376
+ ATOM 375 CA GLU A 48 3.402 -3.145 -11.648 1.00 61.78 C
377
+ ATOM 376 C GLU A 48 3.395 -1.635 -11.430 1.00 61.78 C
378
+ ATOM 377 CB GLU A 48 2.350 -3.533 -12.688 1.00 61.78 C
379
+ ATOM 378 O GLU A 48 4.184 -0.911 -12.039 1.00 61.78 O
380
+ ATOM 379 CG GLU A 48 2.416 -4.992 -13.117 1.00 61.78 C
381
+ ATOM 380 CD GLU A 48 1.372 -5.359 -14.164 1.00 61.78 C
382
+ ATOM 381 OE1 GLU A 48 1.656 -6.215 -15.031 1.00 61.78 O
383
+ ATOM 382 OE2 GLU A 48 0.263 -4.781 -14.117 1.00 61.78 O
384
+ ATOM 383 N ILE A 49 2.773 -1.171 -10.484 1.00 59.53 N
385
+ ATOM 384 CA ILE A 49 2.635 0.264 -10.266 1.00 59.53 C
386
+ ATOM 385 C ILE A 49 2.793 0.569 -8.773 1.00 59.53 C
387
+ ATOM 386 CB ILE A 49 1.274 0.788 -10.773 1.00 59.53 C
388
+ ATOM 387 O ILE A 49 2.676 1.724 -8.352 1.00 59.53 O
389
+ ATOM 388 CG1 ILE A 49 0.125 -0.015 -10.156 1.00 59.53 C
390
+ ATOM 389 CG2 ILE A 49 1.219 0.735 -12.305 1.00 59.53 C
391
+ ATOM 390 CD1 ILE A 49 -1.253 0.579 -10.414 1.00 59.53 C
392
+ ATOM 391 N LYS A 50 3.414 -0.494 -8.062 1.00 59.66 N
393
+ ATOM 392 CA LYS A 50 3.654 -0.369 -6.633 1.00 59.66 C
394
+ ATOM 393 C LYS A 50 2.490 0.333 -5.938 1.00 59.66 C
395
+ ATOM 394 CB LYS A 50 4.953 0.390 -6.367 1.00 59.66 C
396
+ ATOM 395 O LYS A 50 2.672 1.382 -5.316 1.00 59.66 O
397
+ ATOM 396 CG LYS A 50 6.188 -0.268 -6.973 1.00 59.66 C
398
+ ATOM 397 CD LYS A 50 6.609 -1.499 -6.180 1.00 59.66 C
399
+ ATOM 398 CE LYS A 50 7.906 -2.090 -6.711 1.00 59.66 C
400
+ ATOM 399 NZ LYS A 50 8.227 -3.395 -6.059 1.00 59.66 N
401
+ ATOM 400 N THR A 51 1.226 -0.028 -6.223 1.00 56.47 N
402
+ ATOM 401 CA THR A 51 -0.009 0.516 -5.668 1.00 56.47 C
403
+ ATOM 402 C THR A 51 -0.667 -0.488 -4.727 1.00 56.47 C
404
+ ATOM 403 CB THR A 51 -0.998 0.904 -6.785 1.00 56.47 C
405
+ ATOM 404 O THR A 51 -0.556 -1.699 -4.926 1.00 56.47 O
406
+ ATOM 405 CG2 THR A 51 -0.522 2.143 -7.535 1.00 56.47 C
407
+ ATOM 406 OG1 THR A 51 -1.118 -0.185 -7.707 1.00 56.47 O
408
+ ATOM 407 N PHE A 52 -1.112 -0.016 -3.443 1.00 58.44 N
409
+ ATOM 408 CA PHE A 52 -1.829 -0.853 -2.488 1.00 58.44 C
410
+ ATOM 409 C PHE A 52 -3.320 -0.538 -2.504 1.00 58.44 C
411
+ ATOM 410 CB PHE A 52 -1.267 -0.663 -1.077 1.00 58.44 C
412
+ ATOM 411 O PHE A 52 -3.713 0.630 -2.533 1.00 58.44 O
413
+ ATOM 412 CG PHE A 52 0.064 -1.331 -0.858 1.00 58.44 C
414
+ ATOM 413 CD1 PHE A 52 0.132 -2.646 -0.417 1.00 58.44 C
415
+ ATOM 414 CD2 PHE A 52 1.247 -0.644 -1.093 1.00 58.44 C
416
+ ATOM 415 CE1 PHE A 52 1.361 -3.270 -0.213 1.00 58.44 C
417
+ ATOM 416 CE2 PHE A 52 2.480 -1.258 -0.892 1.00 58.44 C
418
+ ATOM 417 CZ PHE A 52 2.535 -2.570 -0.451 1.00 58.44 C
419
+ ATOM 418 N THR A 53 -4.082 -1.586 -2.754 1.00 58.19 N
420
+ ATOM 419 CA THR A 53 -5.535 -1.462 -2.729 1.00 58.19 C
421
+ ATOM 420 C THR A 53 -6.105 -2.055 -1.444 1.00 58.19 C
422
+ ATOM 421 CB THR A 53 -6.176 -2.156 -3.945 1.00 58.19 C
423
+ ATOM 422 O THR A 53 -5.715 -3.146 -1.029 1.00 58.19 O
424
+ ATOM 423 CG2 THR A 53 -7.676 -1.891 -4.004 1.00 58.19 C
425
+ ATOM 424 OG1 THR A 53 -5.570 -1.660 -5.145 1.00 58.19 O
426
+ ATOM 425 N VAL A 54 -6.781 -1.217 -0.687 1.00 53.41 N
427
+ ATOM 426 CA VAL A 54 -7.418 -1.688 0.539 1.00 53.41 C
428
+ ATOM 427 C VAL A 54 -8.922 -1.828 0.320 1.00 53.41 C
429
+ ATOM 428 CB VAL A 54 -7.141 -0.737 1.725 1.00 53.41 C
430
+ ATOM 429 O VAL A 54 -9.578 -0.890 -0.138 1.00 53.41 O
431
+ ATOM 430 CG1 VAL A 54 -7.812 -1.250 2.998 1.00 53.41 C
432
+ ATOM 431 CG2 VAL A 54 -5.637 -0.578 1.938 1.00 53.41 C
433
+ ATOM 432 N THR A 55 -9.344 -3.119 0.343 1.00 52.22 N
434
+ ATOM 433 CA THR A 55 -10.773 -3.359 0.194 1.00 52.22 C
435
+ ATOM 434 C THR A 55 -11.422 -3.639 1.548 1.00 52.22 C
436
+ ATOM 435 CB THR A 55 -11.047 -4.535 -0.761 1.00 52.22 C
437
+ ATOM 436 O THR A 55 -10.820 -4.293 2.404 1.00 52.22 O
438
+ ATOM 437 CG2 THR A 55 -12.109 -4.172 -1.797 1.00 52.22 C
439
+ ATOM 438 OG1 THR A 55 -9.836 -4.887 -1.438 1.00 52.22 O
440
+ ATOM 439 N GLU A 56 -12.328 -2.844 2.191 1.00 46.22 N
441
+ ATOM 440 CA GLU A 56 -13.156 -3.174 3.348 1.00 46.22 C
442
+ ATOM 441 C GLU A 56 -14.219 -4.211 2.990 1.00 46.22 C
443
+ ATOM 442 CB GLU A 56 -13.820 -1.915 3.912 1.00 46.22 C
444
+ ATOM 443 O GLU A 56 -14.820 -4.148 1.916 1.00 46.22 O
445
+ ATOM 444 CG GLU A 56 -13.227 -1.447 5.234 1.00 46.22 C
446
+ ATOM 445 CD GLU A 56 -13.992 -0.288 5.855 1.00 46.22 C
447
+ ATOM 446 OE1 GLU A 56 -13.719 0.059 7.027 1.00 46.22 O
448
+ ATOM 447 OE2 GLU A 56 -14.867 0.276 5.164 1.00 46.22 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_013_alphafold2_ptm_model_1_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_013_alphafold2_ptm_model_1_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.07053571428571,
6
+ "mean_plddt_core": 67.05636363636363,
7
+ "mean_plddt_switch_3A": 63.074500000000015,
8
+ "mean_plddt_switch_2A": 63.01285714285715,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.9163237898351975,
12
+ "rmsd_switch_3A": 9.444828449351524,
13
+ "rmsd_switch_2A": 9.776940225218386,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.4016,
18
+ "tmalign_tm2": 0.4016,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7465982799726414,
25
+ "rmsd_switch_3A": 5.956157029642806,
26
+ "rmsd_switch_2A": 5.825203645147577,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.47677,
31
+ "tmalign_tm2": 0.47677,
32
+ "tmalign_aligned_len": 47,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_014_alphafold2_ptm_model_4_seed_003.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -16.984 -7.742 4.352 1.00 47.16 N
3
+ ATOM 2 CA THR A 1 -16.750 -7.301 2.980 1.00 47.16 C
4
+ ATOM 3 C THR A 1 -15.258 -7.121 2.719 1.00 47.16 C
5
+ ATOM 4 CB THR A 1 -17.500 -5.984 2.682 1.00 47.16 C
6
+ ATOM 5 O THR A 1 -14.523 -6.656 3.592 1.00 47.16 O
7
+ ATOM 6 CG2 THR A 1 -17.422 -5.637 1.197 1.00 47.16 C
8
+ ATOM 7 OG1 THR A 1 -18.875 -6.117 3.061 1.00 47.16 O
9
+ ATOM 8 N THR A 2 -14.688 -8.000 1.753 1.00 48.81 N
10
+ ATOM 9 CA THR A 2 -13.289 -8.016 1.332 1.00 48.81 C
11
+ ATOM 10 C THR A 2 -13.086 -7.137 0.102 1.00 48.81 C
12
+ ATOM 11 CB THR A 2 -12.812 -9.445 1.026 1.00 48.81 C
13
+ ATOM 12 O THR A 2 -13.883 -7.188 -0.842 1.00 48.81 O
14
+ ATOM 13 CG2 THR A 2 -11.305 -9.484 0.791 1.00 48.81 C
15
+ ATOM 14 OG1 THR A 2 -13.133 -10.297 2.133 1.00 48.81 O
16
+ ATOM 15 N TYR A 3 -12.602 -5.961 0.291 1.00 51.78 N
17
+ ATOM 16 CA TYR A 3 -12.250 -5.152 -0.870 1.00 51.78 C
18
+ ATOM 17 C TYR A 3 -10.750 -5.172 -1.117 1.00 51.78 C
19
+ ATOM 18 CB TYR A 3 -12.727 -3.707 -0.681 1.00 51.78 C
20
+ ATOM 19 O TYR A 3 -9.969 -5.500 -0.219 1.00 51.78 O
21
+ ATOM 20 CG TYR A 3 -14.211 -3.590 -0.413 1.00 51.78 C
22
+ ATOM 21 CD1 TYR A 3 -15.117 -3.441 -1.460 1.00 51.78 C
23
+ ATOM 22 CD2 TYR A 3 -14.703 -3.623 0.886 1.00 51.78 C
24
+ ATOM 23 CE1 TYR A 3 -16.484 -3.330 -1.219 1.00 51.78 C
25
+ ATOM 24 CE2 TYR A 3 -16.062 -3.512 1.139 1.00 51.78 C
26
+ ATOM 25 OH TYR A 3 -18.297 -3.256 0.327 1.00 51.78 O
27
+ ATOM 26 CZ TYR A 3 -16.953 -3.367 0.082 1.00 51.78 C
28
+ ATOM 27 N LYS A 4 -10.375 -5.273 -2.482 1.00 55.03 N
29
+ ATOM 28 CA LYS A 4 -9.016 -5.211 -3.006 1.00 55.03 C
30
+ ATOM 29 C LYS A 4 -8.656 -3.787 -3.430 1.00 55.03 C
31
+ ATOM 30 CB LYS A 4 -8.844 -6.168 -4.188 1.00 55.03 C
32
+ ATOM 31 O LYS A 4 -9.430 -3.125 -4.117 1.00 55.03 O
33
+ ATOM 32 CG LYS A 4 -7.398 -6.402 -4.590 1.00 55.03 C
34
+ ATOM 33 CD LYS A 4 -7.293 -7.398 -5.738 1.00 55.03 C
35
+ ATOM 34 CE LYS A 4 -5.941 -8.102 -5.742 1.00 55.03 C
36
+ ATOM 35 NZ LYS A 4 -5.789 -8.992 -6.930 1.00 55.03 N
37
+ ATOM 36 N LEU A 5 -7.781 -3.172 -2.633 1.00 54.09 N
38
+ ATOM 37 CA LEU A 5 -7.234 -1.895 -3.074 1.00 54.09 C
39
+ ATOM 38 C LEU A 5 -6.066 -2.105 -4.031 1.00 54.09 C
40
+ ATOM 39 CB LEU A 5 -6.777 -1.062 -1.872 1.00 54.09 C
41
+ ATOM 40 O LEU A 5 -5.105 -2.807 -3.703 1.00 54.09 O
42
+ ATOM 41 CG LEU A 5 -6.402 0.392 -2.156 1.00 54.09 C
43
+ ATOM 42 CD1 LEU A 5 -7.660 1.229 -2.385 1.00 54.09 C
44
+ ATOM 43 CD2 LEU A 5 -5.574 0.964 -1.014 1.00 54.09 C
45
+ ATOM 44 N ILE A 6 -6.316 -1.819 -5.348 1.00 56.03 N
46
+ ATOM 45 CA ILE A 6 -5.305 -1.867 -6.395 1.00 56.03 C
47
+ ATOM 46 C ILE A 6 -4.762 -0.462 -6.656 1.00 56.03 C
48
+ ATOM 47 CB ILE A 6 -5.863 -2.475 -7.699 1.00 56.03 C
49
+ ATOM 48 O ILE A 6 -5.527 0.458 -6.953 1.00 56.03 O
50
+ ATOM 49 CG1 ILE A 6 -6.426 -3.879 -7.438 1.00 56.03 C
51
+ ATOM 50 CG2 ILE A 6 -4.785 -2.510 -8.789 1.00 56.03 C
52
+ ATOM 51 CD1 ILE A 6 -7.184 -4.473 -8.617 1.00 56.03 C
53
+ ATOM 52 N LEU A 7 -3.598 -0.235 -6.113 1.00 57.94 N
54
+ ATOM 53 CA LEU A 7 -2.969 1.034 -6.465 1.00 57.94 C
55
+ ATOM 54 C LEU A 7 -2.100 0.886 -7.707 1.00 57.94 C
56
+ ATOM 55 CB LEU A 7 -2.127 1.555 -5.297 1.00 57.94 C
57
+ ATOM 56 O LEU A 7 -1.232 0.011 -7.762 1.00 57.94 O
58
+ ATOM 57 CG LEU A 7 -2.896 2.018 -4.059 1.00 57.94 C
59
+ ATOM 58 CD1 LEU A 7 -1.985 2.016 -2.836 1.00 57.94 C
60
+ ATOM 59 CD2 LEU A 7 -3.492 3.402 -4.285 1.00 57.94 C
61
+ ATOM 60 N ASN A 8 -2.590 1.380 -8.852 1.00 52.66 N
62
+ ATOM 61 CA ASN A 8 -1.767 1.496 -10.047 1.00 52.66 C
63
+ ATOM 62 C ASN A 8 -0.772 2.648 -9.938 1.00 52.66 C
64
+ ATOM 63 CB ASN A 8 -2.645 1.673 -11.289 1.00 52.66 C
65
+ ATOM 64 O ASN A 8 -1.166 3.814 -9.914 1.00 52.66 O
66
+ ATOM 65 CG ASN A 8 -1.876 1.482 -12.578 1.00 52.66 C
67
+ ATOM 66 ND2 ASN A 8 -2.574 1.064 -13.625 1.00 52.66 N
68
+ ATOM 67 OD1 ASN A 8 -0.664 1.709 -12.633 1.00 52.66 O
69
+ ATOM 68 N LEU A 9 0.335 2.373 -9.555 1.00 51.72 N
70
+ ATOM 69 CA LEU A 9 1.355 3.398 -9.367 1.00 51.72 C
71
+ ATOM 70 C LEU A 9 1.603 4.168 -10.656 1.00 51.72 C
72
+ ATOM 71 CB LEU A 9 2.662 2.770 -8.875 1.00 51.72 C
73
+ ATOM 72 O LEU A 9 2.189 5.250 -10.641 1.00 51.72 O
74
+ ATOM 73 CG LEU A 9 2.639 2.170 -7.469 1.00 51.72 C
75
+ ATOM 74 CD1 LEU A 9 3.947 1.442 -7.180 1.00 51.72 C
76
+ ATOM 75 CD2 LEU A 9 2.387 3.258 -6.426 1.00 51.72 C
77
+ ATOM 76 N LYS A 10 1.291 3.619 -11.797 1.00 52.00 N
78
+ ATOM 77 CA LYS A 10 1.426 4.414 -13.016 1.00 52.00 C
79
+ ATOM 78 C LYS A 10 0.479 5.613 -13.000 1.00 52.00 C
80
+ ATOM 79 CB LYS A 10 1.158 3.555 -14.250 1.00 52.00 C
81
+ ATOM 80 O LYS A 10 0.801 6.672 -13.539 1.00 52.00 O
82
+ ATOM 81 CG LYS A 10 2.340 2.695 -14.672 1.00 52.00 C
83
+ ATOM 82 CD LYS A 10 2.078 1.998 -16.000 1.00 52.00 C
84
+ ATOM 83 CE LYS A 10 3.230 1.083 -16.391 1.00 52.00 C
85
+ ATOM 84 NZ LYS A 10 2.980 0.401 -17.703 1.00 52.00 N
86
+ ATOM 85 N GLN A 11 -0.550 5.559 -12.211 1.00 50.12 N
87
+ ATOM 86 CA GLN A 11 -1.514 6.656 -12.188 1.00 50.12 C
88
+ ATOM 87 C GLN A 11 -1.364 7.496 -10.922 1.00 50.12 C
89
+ ATOM 88 CB GLN A 11 -2.941 6.117 -12.297 1.00 50.12 C
90
+ ATOM 89 O GLN A 11 -2.061 8.500 -10.750 1.00 50.12 O
91
+ ATOM 90 CG GLN A 11 -3.293 5.578 -13.680 1.00 50.12 C
92
+ ATOM 91 CD GLN A 11 -4.770 5.270 -13.828 1.00 50.12 C
93
+ ATOM 92 NE2 GLN A 11 -5.152 4.742 -14.984 1.00 50.12 N
94
+ ATOM 93 OE1 GLN A 11 -5.562 5.500 -12.906 1.00 50.12 O
95
+ ATOM 94 N ALA A 12 -0.576 7.094 -9.938 1.00 50.84 N
96
+ ATOM 95 CA ALA A 12 -0.320 7.836 -8.703 1.00 50.84 C
97
+ ATOM 96 C ALA A 12 0.508 9.086 -8.977 1.00 50.84 C
98
+ ATOM 97 CB ALA A 12 0.388 6.945 -7.688 1.00 50.84 C
99
+ ATOM 98 O ALA A 12 1.372 9.086 -9.859 1.00 50.84 O
100
+ ATOM 99 N LYS A 13 -0.153 10.234 -9.188 1.00 50.31 N
101
+ ATOM 100 CA LYS A 13 0.265 11.625 -9.375 1.00 50.31 C
102
+ ATOM 101 C LYS A 13 1.704 11.828 -8.914 1.00 50.31 C
103
+ ATOM 102 CB LYS A 13 -0.669 12.578 -8.633 1.00 50.31 C
104
+ ATOM 103 O LYS A 13 2.090 11.367 -7.840 1.00 50.31 O
105
+ ATOM 104 CG LYS A 13 -2.014 12.781 -9.312 1.00 50.31 C
106
+ ATOM 105 CD LYS A 13 -2.723 14.023 -8.781 1.00 50.31 C
107
+ ATOM 106 CE LYS A 13 -4.090 14.211 -9.430 1.00 50.31 C
108
+ ATOM 107 NZ LYS A 13 -4.762 15.453 -8.961 1.00 50.31 N
109
+ ATOM 108 N GLU A 14 2.654 11.664 -9.734 1.00 44.09 N
110
+ ATOM 109 CA GLU A 14 4.012 11.961 -10.180 1.00 44.09 C
111
+ ATOM 110 C GLU A 14 4.852 12.539 -9.047 1.00 44.09 C
112
+ ATOM 111 CB GLU A 14 3.986 12.930 -11.367 1.00 44.09 C
113
+ ATOM 112 O GLU A 14 6.035 12.219 -8.922 1.00 44.09 O
114
+ ATOM 113 CG GLU A 14 3.859 12.242 -12.719 1.00 44.09 C
115
+ ATOM 114 CD GLU A 14 3.887 13.219 -13.891 1.00 44.09 C
116
+ ATOM 115 OE1 GLU A 14 3.883 12.766 -15.055 1.00 44.09 O
117
+ ATOM 116 OE2 GLU A 14 3.914 14.445 -13.633 1.00 44.09 O
118
+ ATOM 117 N GLU A 15 4.289 12.953 -7.824 1.00 49.44 N
119
+ ATOM 118 CA GLU A 15 5.215 13.484 -6.828 1.00 49.44 C
120
+ ATOM 119 C GLU A 15 5.516 12.461 -5.742 1.00 49.44 C
121
+ ATOM 120 CB GLU A 15 4.652 14.766 -6.203 1.00 49.44 C
122
+ ATOM 121 O GLU A 15 6.637 12.391 -5.234 1.00 49.44 O
123
+ ATOM 122 CG GLU A 15 5.359 16.031 -6.656 1.00 49.44 C
124
+ ATOM 123 CD GLU A 15 4.406 17.188 -6.953 1.00 49.44 C
125
+ ATOM 124 OE1 GLU A 15 4.879 18.297 -7.285 1.00 49.44 O
126
+ ATOM 125 OE2 GLU A 15 3.178 16.969 -6.855 1.00 49.44 O
127
+ ATOM 126 N ALA A 16 4.707 11.484 -5.535 1.00 51.28 N
128
+ ATOM 127 CA ALA A 16 4.922 10.508 -4.473 1.00 51.28 C
129
+ ATOM 128 C ALA A 16 5.645 9.273 -5.000 1.00 51.28 C
130
+ ATOM 129 CB ALA A 16 3.590 10.109 -3.838 1.00 51.28 C
131
+ ATOM 130 O ALA A 16 6.422 8.648 -4.277 1.00 51.28 O
132
+ ATOM 131 N ILE A 17 5.816 9.141 -6.395 1.00 49.81 N
133
+ ATOM 132 CA ILE A 17 6.402 7.961 -7.016 1.00 49.81 C
134
+ ATOM 133 C ILE A 17 7.879 8.211 -7.312 1.00 49.81 C
135
+ ATOM 134 CB ILE A 17 5.652 7.574 -8.312 1.00 49.81 C
136
+ ATOM 135 O ILE A 17 8.672 7.270 -7.363 1.00 49.81 O
137
+ ATOM 136 CG1 ILE A 17 4.172 7.312 -8.016 1.00 49.81 C
138
+ ATOM 137 CG2 ILE A 17 6.305 6.355 -8.969 1.00 49.81 C
139
+ ATOM 138 CD1 ILE A 17 3.342 6.996 -9.250 1.00 49.81 C
140
+ ATOM 139 N LYS A 18 8.344 9.461 -7.465 1.00 51.59 N
141
+ ATOM 140 CA LYS A 18 9.758 9.633 -7.781 1.00 51.59 C
142
+ ATOM 141 C LYS A 18 10.641 9.109 -6.648 1.00 51.59 C
143
+ ATOM 142 CB LYS A 18 10.078 11.102 -8.055 1.00 51.59 C
144
+ ATOM 143 O LYS A 18 11.750 8.617 -6.895 1.00 51.59 O
145
+ ATOM 144 CG LYS A 18 9.797 11.539 -9.484 1.00 51.59 C
146
+ ATOM 145 CD LYS A 18 10.234 12.977 -9.727 1.00 51.59 C
147
+ ATOM 146 CE LYS A 18 9.883 13.445 -11.125 1.00 51.59 C
148
+ ATOM 147 NZ LYS A 18 10.320 14.852 -11.375 1.00 51.59 N
149
+ ATOM 148 N GLU A 19 10.016 8.758 -5.578 1.00 54.56 N
150
+ ATOM 149 CA GLU A 19 10.859 8.242 -4.504 1.00 54.56 C
151
+ ATOM 150 C GLU A 19 10.648 6.750 -4.297 1.00 54.56 C
152
+ ATOM 151 CB GLU A 19 10.594 9.000 -3.197 1.00 54.56 C
153
+ ATOM 152 O GLU A 19 11.375 6.109 -3.533 1.00 54.56 O
154
+ ATOM 153 CG GLU A 19 11.039 10.453 -3.225 1.00 54.56 C
155
+ ATOM 154 CD GLU A 19 11.328 11.016 -1.843 1.00 54.56 C
156
+ ATOM 155 OE1 GLU A 19 12.367 11.688 -1.666 1.00 54.56 O
157
+ ATOM 156 OE2 GLU A 19 10.508 10.789 -0.928 1.00 54.56 O
158
+ ATOM 157 N LEU A 20 9.672 6.141 -5.070 1.00 56.31 N
159
+ ATOM 158 CA LEU A 20 9.367 4.734 -4.824 1.00 56.31 C
160
+ ATOM 159 C LEU A 20 10.312 3.828 -5.605 1.00 56.31 C
161
+ ATOM 160 CB LEU A 20 7.914 4.430 -5.199 1.00 56.31 C
162
+ ATOM 161 O LEU A 20 9.867 3.057 -6.461 1.00 56.31 O
163
+ ATOM 162 CG LEU A 20 6.844 4.938 -4.238 1.00 56.31 C
164
+ ATOM 163 CD1 LEU A 20 5.504 5.070 -4.957 1.00 56.31 C
165
+ ATOM 164 CD2 LEU A 20 6.723 4.012 -3.033 1.00 56.31 C
166
+ ATOM 165 N VAL A 21 11.547 4.156 -5.609 1.00 59.44 N
167
+ ATOM 166 CA VAL A 21 12.555 3.482 -6.422 1.00 59.44 C
168
+ ATOM 167 C VAL A 21 12.859 2.104 -5.836 1.00 59.44 C
169
+ ATOM 168 CB VAL A 21 13.852 4.316 -6.520 1.00 59.44 C
170
+ ATOM 169 O VAL A 21 13.312 1.207 -6.547 1.00 59.44 O
171
+ ATOM 170 CG1 VAL A 21 13.680 5.473 -7.500 1.00 59.44 C
172
+ ATOM 171 CG2 VAL A 21 14.258 4.836 -5.141 1.00 59.44 C
173
+ ATOM 172 N ASP A 22 12.203 1.722 -4.789 1.00 66.62 N
174
+ ATOM 173 CA ASP A 22 12.500 0.374 -4.316 1.00 66.62 C
175
+ ATOM 174 C ASP A 22 11.359 -0.170 -3.455 1.00 66.62 C
176
+ ATOM 175 CB ASP A 22 13.812 0.360 -3.523 1.00 66.62 C
177
+ ATOM 176 O ASP A 22 10.461 0.576 -3.061 1.00 66.62 O
178
+ ATOM 177 CG ASP A 22 13.750 1.202 -2.262 1.00 66.62 C
179
+ ATOM 178 OD1 ASP A 22 12.781 1.065 -1.483 1.00 66.62 O
180
+ ATOM 179 OD2 ASP A 22 14.680 2.012 -2.047 1.00 66.62 O
181
+ ATOM 180 N ALA A 23 11.117 -1.517 -3.451 1.00 63.97 N
182
+ ATOM 181 CA ALA A 23 10.078 -2.279 -2.762 1.00 63.97 C
183
+ ATOM 182 C ALA A 23 9.867 -1.760 -1.344 1.00 63.97 C
184
+ ATOM 183 CB ALA A 23 10.445 -3.762 -2.732 1.00 63.97 C
185
+ ATOM 184 O ALA A 23 8.734 -1.649 -0.880 1.00 63.97 O
186
+ ATOM 185 N GLY A 24 10.977 -1.342 -0.703 1.00 68.38 N
187
+ ATOM 186 CA GLY A 24 10.883 -0.851 0.663 1.00 68.38 C
188
+ ATOM 187 C GLY A 24 10.141 0.467 0.772 1.00 68.38 C
189
+ ATOM 188 O GLY A 24 9.305 0.644 1.664 1.00 68.38 O
190
+ ATOM 189 N THR A 25 10.430 1.377 -0.157 1.00 72.12 N
191
+ ATOM 190 CA THR A 25 9.781 2.682 -0.158 1.00 72.12 C
192
+ ATOM 191 C THR A 25 8.312 2.549 -0.544 1.00 72.12 C
193
+ ATOM 192 CB THR A 25 10.484 3.656 -1.122 1.00 72.12 C
194
+ ATOM 193 O THR A 25 7.449 3.225 0.027 1.00 72.12 O
195
+ ATOM 194 CG2 THR A 25 9.859 5.047 -1.048 1.00 72.12 C
196
+ ATOM 195 OG1 THR A 25 11.867 3.748 -0.774 1.00 72.12 O
197
+ ATOM 196 N ALA A 26 8.000 1.680 -1.406 1.00 69.31 N
198
+ ATOM 197 CA ALA A 26 6.625 1.428 -1.831 1.00 69.31 C
199
+ ATOM 198 C ALA A 26 5.777 0.913 -0.671 1.00 69.31 C
200
+ ATOM 199 CB ALA A 26 6.598 0.431 -2.988 1.00 69.31 C
201
+ ATOM 200 O ALA A 26 4.641 1.351 -0.482 1.00 69.31 O
202
+ ATOM 201 N GLU A 27 6.383 0.005 0.060 1.00 70.50 N
203
+ ATOM 202 CA GLU A 27 5.676 -0.542 1.216 1.00 70.50 C
204
+ ATOM 203 C GLU A 27 5.320 0.554 2.215 1.00 70.50 C
205
+ ATOM 204 CB GLU A 27 6.520 -1.622 1.898 1.00 70.50 C
206
+ ATOM 205 O GLU A 27 4.199 0.592 2.729 1.00 70.50 O
207
+ ATOM 206 CG GLU A 27 5.820 -2.301 3.066 1.00 70.50 C
208
+ ATOM 207 CD GLU A 27 6.633 -3.438 3.672 1.00 70.50 C
209
+ ATOM 208 OE1 GLU A 27 6.184 -4.035 4.676 1.00 70.50 O
210
+ ATOM 209 OE2 GLU A 27 7.723 -3.732 3.137 1.00 70.50 O
211
+ ATOM 210 N LYS A 28 6.277 1.444 2.510 1.00 76.00 N
212
+ ATOM 211 CA LYS A 28 6.051 2.531 3.457 1.00 76.00 C
213
+ ATOM 212 C LYS A 28 4.918 3.441 2.992 1.00 76.00 C
214
+ ATOM 213 CB LYS A 28 7.332 3.346 3.652 1.00 76.00 C
215
+ ATOM 214 O LYS A 28 4.078 3.855 3.795 1.00 76.00 O
216
+ ATOM 215 CG LYS A 28 8.383 2.650 4.504 1.00 76.00 C
217
+ ATOM 216 CD LYS A 28 9.586 3.553 4.750 1.00 76.00 C
218
+ ATOM 217 CE LYS A 28 10.648 2.854 5.590 1.00 76.00 C
219
+ ATOM 218 NZ LYS A 28 11.836 3.723 5.812 1.00 76.00 N
220
+ ATOM 219 N TYR A 29 4.930 3.846 1.736 1.00 72.75 N
221
+ ATOM 220 CA TYR A 29 3.898 4.711 1.178 1.00 72.75 C
222
+ ATOM 221 C TYR A 29 2.531 4.043 1.249 1.00 72.75 C
223
+ ATOM 222 CB TYR A 29 4.227 5.074 -0.274 1.00 72.75 C
224
+ ATOM 223 O TYR A 29 1.541 4.680 1.616 1.00 72.75 O
225
+ ATOM 224 CG TYR A 29 3.414 6.223 -0.813 1.00 72.75 C
226
+ ATOM 225 CD1 TYR A 29 2.277 5.996 -1.586 1.00 72.75 C
227
+ ATOM 226 CD2 TYR A 29 3.779 7.539 -0.552 1.00 72.75 C
228
+ ATOM 227 CE1 TYR A 29 1.523 7.051 -2.086 1.00 72.75 C
229
+ ATOM 228 CE2 TYR A 29 3.033 8.602 -1.048 1.00 72.75 C
230
+ ATOM 229 OH TYR A 29 1.167 9.398 -2.305 1.00 72.75 O
231
+ ATOM 230 CZ TYR A 29 1.909 8.352 -1.812 1.00 72.75 C
232
+ ATOM 231 N PHE A 30 2.545 2.848 1.006 1.00 70.06 N
233
+ ATOM 232 CA PHE A 30 1.281 2.119 1.033 1.00 70.06 C
234
+ ATOM 233 C PHE A 30 0.737 2.031 2.455 1.00 70.06 C
235
+ ATOM 234 CB PHE A 30 1.457 0.713 0.451 1.00 70.06 C
236
+ ATOM 235 O PHE A 30 -0.463 2.203 2.678 1.00 70.06 O
237
+ ATOM 236 CG PHE A 30 1.447 0.674 -1.054 1.00 70.06 C
238
+ ATOM 237 CD1 PHE A 30 0.249 0.615 -1.754 1.00 70.06 C
239
+ ATOM 238 CD2 PHE A 30 2.639 0.695 -1.768 1.00 70.06 C
240
+ ATOM 239 CE1 PHE A 30 0.237 0.579 -3.146 1.00 70.06 C
241
+ ATOM 240 CE2 PHE A 30 2.635 0.658 -3.160 1.00 70.06 C
242
+ ATOM 241 CZ PHE A 30 1.433 0.599 -3.846 1.00 70.06 C
243
+ ATOM 242 N LYS A 31 1.557 1.673 3.410 1.00 73.31 N
244
+ ATOM 243 CA LYS A 31 1.141 1.637 4.809 1.00 73.31 C
245
+ ATOM 244 C LYS A 31 0.583 2.986 5.254 1.00 73.31 C
246
+ ATOM 245 CB LYS A 31 2.312 1.233 5.707 1.00 73.31 C
247
+ ATOM 246 O LYS A 31 -0.348 3.043 6.059 1.00 73.31 O
248
+ ATOM 247 CG LYS A 31 2.623 -0.256 5.688 1.00 73.31 C
249
+ ATOM 248 CD LYS A 31 3.707 -0.614 6.699 1.00 73.31 C
250
+ ATOM 249 CE LYS A 31 3.949 -2.115 6.750 1.00 73.31 C
251
+ ATOM 250 NZ LYS A 31 5.000 -2.473 7.746 1.00 73.31 N
252
+ ATOM 251 N LEU A 32 1.216 4.031 4.641 1.00 75.88 N
253
+ ATOM 252 CA LEU A 32 0.734 5.371 4.945 1.00 75.88 C
254
+ ATOM 253 C LEU A 32 -0.692 5.566 4.441 1.00 75.88 C
255
+ ATOM 254 CB LEU A 32 1.654 6.426 4.320 1.00 75.88 C
256
+ ATOM 255 O LEU A 32 -1.542 6.098 5.156 1.00 75.88 O
257
+ ATOM 256 CG LEU A 32 1.385 7.879 4.711 1.00 75.88 C
258
+ ATOM 257 CD1 LEU A 32 2.570 8.453 5.480 1.00 75.88 C
259
+ ATOM 258 CD2 LEU A 32 1.089 8.719 3.473 1.00 75.88 C
260
+ ATOM 259 N ILE A 33 -0.954 5.176 3.242 1.00 72.69 N
261
+ ATOM 260 CA ILE A 33 -2.275 5.305 2.641 1.00 72.69 C
262
+ ATOM 261 C ILE A 33 -3.268 4.402 3.371 1.00 72.69 C
263
+ ATOM 262 CB ILE A 33 -2.248 4.961 1.135 1.00 72.69 C
264
+ ATOM 263 O ILE A 33 -4.387 4.820 3.682 1.00 72.69 O
265
+ ATOM 264 CG1 ILE A 33 -1.366 5.957 0.374 1.00 72.69 C
266
+ ATOM 265 CG2 ILE A 33 -3.666 4.934 0.559 1.00 72.69 C
267
+ ATOM 266 CD1 ILE A 33 -1.181 5.621 -1.100 1.00 72.69 C
268
+ ATOM 267 N ALA A 34 -2.844 3.166 3.629 1.00 70.50 N
269
+ ATOM 268 CA ALA A 34 -3.701 2.232 4.355 1.00 70.50 C
270
+ ATOM 269 C ALA A 34 -4.070 2.785 5.730 1.00 70.50 C
271
+ ATOM 270 CB ALA A 34 -3.012 0.878 4.500 1.00 70.50 C
272
+ ATOM 271 O ALA A 34 -5.227 2.697 6.152 1.00 70.50 O
273
+ ATOM 272 N ASN A 35 -3.051 3.287 6.418 1.00 74.88 N
274
+ ATOM 273 CA ASN A 35 -3.303 3.881 7.727 1.00 74.88 C
275
+ ATOM 274 C ASN A 35 -4.273 5.055 7.633 1.00 74.88 C
276
+ ATOM 275 CB ASN A 35 -1.990 4.328 8.375 1.00 74.88 C
277
+ ATOM 276 O ASN A 35 -5.125 5.234 8.500 1.00 74.88 O
278
+ ATOM 277 CG ASN A 35 -1.208 3.170 8.969 1.00 74.88 C
279
+ ATOM 278 ND2 ASN A 35 0.090 3.371 9.164 1.00 74.88 N
280
+ ATOM 279 OD1 ASN A 35 -1.766 2.105 9.242 1.00 74.88 O
281
+ ATOM 280 N ALA A 36 -4.105 5.887 6.590 1.00 76.44 N
282
+ ATOM 281 CA ALA A 36 -4.973 7.039 6.371 1.00 76.44 C
283
+ ATOM 282 C ALA A 36 -6.414 6.602 6.113 1.00 76.44 C
284
+ ATOM 283 CB ALA A 36 -4.461 7.883 5.207 1.00 76.44 C
285
+ ATOM 284 O ALA A 36 -7.359 7.281 6.520 1.00 76.44 O
286
+ ATOM 285 N LYS A 37 -6.516 5.398 5.613 1.00 69.25 N
287
+ ATOM 286 CA LYS A 37 -7.852 4.922 5.277 1.00 69.25 C
288
+ ATOM 287 C LYS A 37 -8.367 3.939 6.328 1.00 69.25 C
289
+ ATOM 288 CB LYS A 37 -7.855 4.258 3.898 1.00 69.25 C
290
+ ATOM 289 O LYS A 37 -9.461 3.385 6.188 1.00 69.25 O
291
+ ATOM 290 CG LYS A 37 -7.453 5.191 2.766 1.00 69.25 C
292
+ ATOM 291 CD LYS A 37 -8.578 6.145 2.393 1.00 69.25 C
293
+ ATOM 292 CE LYS A 37 -8.258 6.930 1.132 1.00 69.25 C
294
+ ATOM 293 NZ LYS A 37 -9.234 8.039 0.906 1.00 69.25 N
295
+ ATOM 294 N THR A 38 -7.551 3.707 7.398 1.00 73.25 N
296
+ ATOM 295 CA THR A 38 -7.902 2.844 8.523 1.00 73.25 C
297
+ ATOM 296 C THR A 38 -8.172 1.420 8.047 1.00 73.25 C
298
+ ATOM 297 CB THR A 38 -9.133 3.379 9.273 1.00 73.25 C
299
+ ATOM 298 O THR A 38 -9.109 0.769 8.516 1.00 73.25 O
300
+ ATOM 299 CG2 THR A 38 -8.844 4.727 9.922 1.00 73.25 C
301
+ ATOM 300 OG1 THR A 38 -10.219 3.533 8.352 1.00 73.25 O
302
+ ATOM 301 N VAL A 39 -7.438 1.036 7.031 1.00 68.88 N
303
+ ATOM 302 CA VAL A 39 -7.574 -0.325 6.523 1.00 68.88 C
304
+ ATOM 303 C VAL A 39 -6.387 -1.168 6.980 1.00 68.88 C
305
+ ATOM 304 CB VAL A 39 -7.684 -0.348 4.984 1.00 68.88 C
306
+ ATOM 305 O VAL A 39 -5.270 -0.661 7.105 1.00 68.88 O
307
+ ATOM 306 CG1 VAL A 39 -8.992 0.303 4.527 1.00 68.88 C
308
+ ATOM 307 CG2 VAL A 39 -6.484 0.353 4.355 1.00 68.88 C
309
+ ATOM 308 N GLU A 40 -6.664 -2.426 7.598 1.00 65.56 N
310
+ ATOM 309 CA GLU A 40 -5.672 -3.434 7.969 1.00 65.56 C
311
+ ATOM 310 C GLU A 40 -5.598 -4.543 6.922 1.00 65.56 C
312
+ ATOM 311 CB GLU A 40 -5.996 -4.027 9.344 1.00 65.56 C
313
+ ATOM 312 O GLU A 40 -6.629 -5.012 6.430 1.00 65.56 O
314
+ ATOM 313 CG GLU A 40 -5.508 -3.182 10.508 1.00 65.56 C
315
+ ATOM 314 CD GLU A 40 -5.688 -3.859 11.859 1.00 65.56 C
316
+ ATOM 315 OE1 GLU A 40 -5.230 -3.303 12.883 1.00 65.56 O
317
+ ATOM 316 OE2 GLU A 40 -6.293 -4.953 11.891 1.00 65.56 O
318
+ ATOM 317 N GLY A 41 -4.383 -4.656 6.164 1.00 63.75 N
319
+ ATOM 318 CA GLY A 41 -4.316 -5.691 5.148 1.00 63.75 C
320
+ ATOM 319 C GLY A 41 -2.934 -6.301 5.008 1.00 63.75 C
321
+ ATOM 320 O GLY A 41 -2.062 -6.082 5.852 1.00 63.75 O
322
+ ATOM 321 N VAL A 42 -2.809 -7.391 4.316 1.00 64.94 N
323
+ ATOM 322 CA VAL A 42 -1.588 -8.109 3.973 1.00 64.94 C
324
+ ATOM 323 C VAL A 42 -1.051 -7.613 2.633 1.00 64.94 C
325
+ ATOM 324 CB VAL A 42 -1.827 -9.641 3.916 1.00 64.94 C
326
+ ATOM 325 O VAL A 42 -1.818 -7.391 1.693 1.00 64.94 O
327
+ ATOM 326 CG1 VAL A 42 -0.536 -10.375 3.562 1.00 64.94 C
328
+ ATOM 327 CG2 VAL A 42 -2.387 -10.141 5.246 1.00 64.94 C
329
+ ATOM 328 N TRP A 43 0.324 -7.402 2.646 1.00 64.31 N
330
+ ATOM 329 CA TRP A 43 1.050 -6.855 1.505 1.00 64.31 C
331
+ ATOM 330 C TRP A 43 1.646 -7.973 0.655 1.00 64.31 C
332
+ ATOM 331 CB TRP A 43 2.158 -5.910 1.975 1.00 64.31 C
333
+ ATOM 332 O TRP A 43 2.215 -8.930 1.187 1.00 64.31 O
334
+ ATOM 333 CG TRP A 43 3.396 -6.609 2.447 1.00 64.31 C
335
+ ATOM 334 CD1 TRP A 43 3.619 -7.141 3.688 1.00 64.31 C
336
+ ATOM 335 CD2 TRP A 43 4.586 -6.848 1.689 1.00 64.31 C
337
+ ATOM 336 CE2 TRP A 43 5.492 -7.527 2.533 1.00 64.31 C
338
+ ATOM 337 CE3 TRP A 43 4.977 -6.547 0.376 1.00 64.31 C
339
+ ATOM 338 NE1 TRP A 43 4.879 -7.695 3.744 1.00 64.31 N
340
+ ATOM 339 CH2 TRP A 43 7.117 -7.617 0.815 1.00 64.31 C
341
+ ATOM 340 CZ2 TRP A 43 6.762 -7.918 2.104 1.00 64.31 C
342
+ ATOM 341 CZ3 TRP A 43 6.238 -6.938 -0.048 1.00 64.31 C
343
+ ATOM 342 N THR A 44 1.332 -7.766 -0.767 1.00 63.09 N
344
+ ATOM 343 CA THR A 44 2.090 -8.617 -1.682 1.00 63.09 C
345
+ ATOM 344 C THR A 44 2.680 -7.785 -2.820 1.00 63.09 C
346
+ ATOM 345 CB THR A 44 1.209 -9.734 -2.262 1.00 63.09 C
347
+ ATOM 346 O THR A 44 1.989 -6.953 -3.412 1.00 63.09 O
348
+ ATOM 347 CG2 THR A 44 2.043 -10.734 -3.061 1.00 63.09 C
349
+ ATOM 348 OG1 THR A 44 0.558 -10.430 -1.188 1.00 63.09 O
350
+ ATOM 349 N LEU A 45 4.027 -7.660 -2.842 1.00 60.59 N
351
+ ATOM 350 CA LEU A 45 4.727 -7.004 -3.943 1.00 60.59 C
352
+ ATOM 351 C LEU A 45 4.910 -7.965 -5.113 1.00 60.59 C
353
+ ATOM 352 CB LEU A 45 6.086 -6.480 -3.479 1.00 60.59 C
354
+ ATOM 353 O LEU A 45 5.488 -9.039 -4.957 1.00 60.59 O
355
+ ATOM 354 CG LEU A 45 6.871 -5.641 -4.488 1.00 60.59 C
356
+ ATOM 355 CD1 LEU A 45 6.273 -4.238 -4.590 1.00 60.59 C
357
+ ATOM 356 CD2 LEU A 45 8.344 -5.574 -4.102 1.00 60.59 C
358
+ ATOM 357 N LYS A 46 4.160 -7.664 -6.258 1.00 60.44 N
359
+ ATOM 358 CA LYS A 46 4.465 -8.383 -7.492 1.00 60.44 C
360
+ ATOM 359 C LYS A 46 5.383 -7.555 -8.391 1.00 60.44 C
361
+ ATOM 360 CB LYS A 46 3.178 -8.734 -8.242 1.00 60.44 C
362
+ ATOM 361 O LYS A 46 5.172 -6.355 -8.570 1.00 60.44 O
363
+ ATOM 362 CG LYS A 46 3.117 -10.172 -8.727 1.00 60.44 C
364
+ ATOM 363 CD LYS A 46 1.803 -10.469 -9.430 1.00 60.44 C
365
+ ATOM 364 CE LYS A 46 1.758 -11.898 -9.953 1.00 60.44 C
366
+ ATOM 365 NZ LYS A 46 0.454 -12.211 -10.609 1.00 60.44 N
367
+ ATOM 366 N ASP A 47 6.699 -7.844 -8.516 1.00 57.88 N
368
+ ATOM 367 CA ASP A 47 7.922 -7.371 -9.156 1.00 57.88 C
369
+ ATOM 368 C ASP A 47 7.605 -6.422 -10.312 1.00 57.88 C
370
+ ATOM 369 CB ASP A 47 8.758 -8.547 -9.656 1.00 57.88 C
371
+ ATOM 370 O ASP A 47 8.266 -5.395 -10.477 1.00 57.88 O
372
+ ATOM 371 CG ASP A 47 10.047 -8.742 -8.867 1.00 57.88 C
373
+ ATOM 372 OD1 ASP A 47 10.336 -7.918 -7.973 1.00 57.88 O
374
+ ATOM 373 OD2 ASP A 47 10.766 -9.719 -9.148 1.00 57.88 O
375
+ ATOM 374 N GLU A 48 6.254 -6.508 -10.891 1.00 55.09 N
376
+ ATOM 375 CA GLU A 48 6.086 -5.715 -12.102 1.00 55.09 C
377
+ ATOM 376 C GLU A 48 4.832 -4.848 -12.031 1.00 55.09 C
378
+ ATOM 377 CB GLU A 48 6.031 -6.621 -13.336 1.00 55.09 C
379
+ ATOM 378 O GLU A 48 4.789 -3.758 -12.602 1.00 55.09 O
380
+ ATOM 379 CG GLU A 48 7.328 -7.359 -13.609 1.00 55.09 C
381
+ ATOM 380 CD GLU A 48 7.277 -8.211 -14.875 1.00 55.09 C
382
+ ATOM 381 OE1 GLU A 48 8.336 -8.727 -15.297 1.00 55.09 O
383
+ ATOM 382 OE2 GLU A 48 6.172 -8.352 -15.438 1.00 55.09 O
384
+ ATOM 383 N ILE A 49 3.994 -5.211 -11.211 1.00 57.97 N
385
+ ATOM 384 CA ILE A 49 2.730 -4.535 -10.938 1.00 57.97 C
386
+ ATOM 385 C ILE A 49 2.494 -4.457 -9.438 1.00 57.97 C
387
+ ATOM 386 CB ILE A 49 1.548 -5.250 -11.633 1.00 57.97 C
388
+ ATOM 387 O ILE A 49 2.617 -5.461 -8.727 1.00 57.97 O
389
+ ATOM 388 CG1 ILE A 49 1.831 -5.426 -13.125 1.00 57.97 C
390
+ ATOM 389 CG2 ILE A 49 0.244 -4.480 -11.406 1.00 57.97 C
391
+ ATOM 390 CD1 ILE A 49 0.800 -6.273 -13.859 1.00 57.97 C
392
+ ATOM 391 N LYS A 50 3.162 -3.609 -8.805 1.00 57.19 N
393
+ ATOM 392 CA LYS A 50 3.035 -3.572 -7.352 1.00 57.19 C
394
+ ATOM 393 C LYS A 50 1.571 -3.473 -6.934 1.00 57.19 C
395
+ ATOM 394 CB LYS A 50 3.826 -2.398 -6.773 1.00 57.19 C
396
+ ATOM 395 O LYS A 50 0.876 -2.523 -7.301 1.00 57.19 O
397
+ ATOM 396 CG LYS A 50 5.320 -2.465 -7.051 1.00 57.19 C
398
+ ATOM 397 CD LYS A 50 6.086 -1.428 -6.238 1.00 57.19 C
399
+ ATOM 398 CE LYS A 50 7.582 -1.481 -6.527 1.00 57.19 C
400
+ ATOM 399 NZ LYS A 50 8.359 -0.651 -5.559 1.00 57.19 N
401
+ ATOM 400 N THR A 51 0.949 -4.578 -6.488 1.00 54.53 N
402
+ ATOM 401 CA THR A 51 -0.429 -4.621 -6.012 1.00 54.53 C
403
+ ATOM 402 C THR A 51 -0.473 -4.867 -4.504 1.00 54.53 C
404
+ ATOM 403 CB THR A 51 -1.237 -5.711 -6.738 1.00 54.53 C
405
+ ATOM 404 O THR A 51 0.409 -5.527 -3.953 1.00 54.53 O
406
+ ATOM 405 CG2 THR A 51 -1.483 -5.336 -8.195 1.00 54.53 C
407
+ ATOM 406 OG1 THR A 51 -0.512 -6.945 -6.691 1.00 54.53 O
408
+ ATOM 407 N PHE A 52 -1.256 -4.062 -3.723 1.00 52.16 N
409
+ ATOM 408 CA PHE A 52 -1.564 -4.188 -2.303 1.00 52.16 C
410
+ ATOM 409 C PHE A 52 -3.000 -4.664 -2.102 1.00 52.16 C
411
+ ATOM 410 CB PHE A 52 -1.347 -2.855 -1.582 1.00 52.16 C
412
+ ATOM 411 O PHE A 52 -3.934 -4.082 -2.656 1.00 52.16 O
413
+ ATOM 412 CG PHE A 52 -1.396 -2.959 -0.082 1.00 52.16 C
414
+ ATOM 413 CD1 PHE A 52 -2.537 -2.586 0.618 1.00 52.16 C
415
+ ATOM 414 CD2 PHE A 52 -0.300 -3.434 0.629 1.00 52.16 C
416
+ ATOM 415 CE1 PHE A 52 -2.584 -2.682 2.008 1.00 52.16 C
417
+ ATOM 416 CE2 PHE A 52 -0.341 -3.531 2.018 1.00 52.16 C
418
+ ATOM 417 CZ PHE A 52 -1.483 -3.154 2.703 1.00 52.16 C
419
+ ATOM 418 N THR A 53 -3.145 -5.812 -1.503 1.00 54.00 N
420
+ ATOM 419 CA THR A 53 -4.438 -6.402 -1.188 1.00 54.00 C
421
+ ATOM 420 C THR A 53 -4.785 -6.195 0.284 1.00 54.00 C
422
+ ATOM 421 CB THR A 53 -4.461 -7.910 -1.514 1.00 54.00 C
423
+ ATOM 422 O THR A 53 -3.967 -6.469 1.164 1.00 54.00 O
424
+ ATOM 423 CG2 THR A 53 -5.852 -8.500 -1.311 1.00 54.00 C
425
+ ATOM 424 OG1 THR A 53 -4.066 -8.102 -2.877 1.00 54.00 O
426
+ ATOM 425 N VAL A 54 -5.750 -5.324 0.550 1.00 50.84 N
427
+ ATOM 426 CA VAL A 54 -6.258 -5.098 1.898 1.00 50.84 C
428
+ ATOM 427 C VAL A 54 -7.430 -6.039 2.174 1.00 50.84 C
429
+ ATOM 428 CB VAL A 54 -6.699 -3.629 2.100 1.00 50.84 C
430
+ ATOM 429 O VAL A 54 -8.312 -6.207 1.330 1.00 50.84 O
431
+ ATOM 430 CG1 VAL A 54 -7.238 -3.416 3.512 1.00 50.84 C
432
+ ATOM 431 CG2 VAL A 54 -5.531 -2.682 1.823 1.00 50.84 C
433
+ ATOM 432 N THR A 55 -7.242 -6.902 3.156 1.00 49.16 N
434
+ ATOM 433 CA THR A 55 -8.344 -7.750 3.592 1.00 49.16 C
435
+ ATOM 434 C THR A 55 -8.961 -7.211 4.879 1.00 49.16 C
436
+ ATOM 435 CB THR A 55 -7.879 -9.203 3.811 1.00 49.16 C
437
+ ATOM 436 O THR A 55 -8.242 -6.805 5.797 1.00 49.16 O
438
+ ATOM 437 CG2 THR A 55 -9.070 -10.148 3.939 1.00 49.16 C
439
+ ATOM 438 OG1 THR A 55 -7.078 -9.609 2.695 1.00 49.16 O
440
+ ATOM 439 N GLU A 56 -10.125 -6.418 4.941 1.00 51.44 N
441
+ ATOM 440 CA GLU A 56 -10.805 -6.160 6.207 1.00 51.44 C
442
+ ATOM 441 C GLU A 56 -11.117 -7.461 6.938 1.00 51.44 C
443
+ ATOM 442 CB GLU A 56 -12.094 -5.363 5.973 1.00 51.44 C
444
+ ATOM 443 O GLU A 56 -11.555 -8.438 6.324 1.00 51.44 O
445
+ ATOM 444 CG GLU A 56 -12.477 -4.457 7.133 1.00 51.44 C
446
+ ATOM 445 CD GLU A 56 -13.727 -3.637 6.867 1.00 51.44 C
447
+ ATOM 446 OE1 GLU A 56 -14.125 -2.844 7.750 1.00 51.44 O
448
+ ATOM 447 OE2 GLU A 56 -14.305 -3.787 5.770 1.00 51.44 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_014_alphafold2_ptm_model_4_seed_003_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_014_alphafold2_ptm_model_4_seed_003.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 60.048928571428576,
6
+ "mean_plddt_core": 66.92363636363638,
7
+ "mean_plddt_switch_3A": 61.942499999999995,
8
+ "mean_plddt_switch_2A": 61.61619047619047,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.349819446559172,
12
+ "rmsd_switch_3A": 9.703536743419749,
13
+ "rmsd_switch_2A": 10.057097058127546,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.40086,
18
+ "tmalign_tm2": 0.40086,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 2.3101844574040267,
25
+ "rmsd_switch_3A": 6.4800880722012595,
26
+ "rmsd_switch_2A": 6.347658378060799,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.51309,
31
+ "tmalign_tm2": 0.51309,
32
+ "tmalign_aligned_len": 43,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_015_alphafold2_ptm_model_2_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -18.969 7.289 3.475 1.00 50.53 N
3
+ ATOM 2 CA THR A 1 -18.156 8.391 2.961 1.00 50.53 C
4
+ ATOM 3 C THR A 1 -16.875 7.875 2.324 1.00 50.53 C
5
+ ATOM 4 CB THR A 1 -17.812 9.398 4.074 1.00 50.53 C
6
+ ATOM 5 O THR A 1 -16.203 7.004 2.887 1.00 50.53 O
7
+ ATOM 6 CG2 THR A 1 -17.781 10.820 3.537 1.00 50.53 C
8
+ ATOM 7 OG1 THR A 1 -18.812 9.312 5.109 1.00 50.53 O
9
+ ATOM 8 N THR A 2 -16.828 7.770 1.058 1.00 46.38 N
10
+ ATOM 9 CA THR A 2 -15.742 7.277 0.216 1.00 46.38 C
11
+ ATOM 10 C THR A 2 -14.680 8.352 0.022 1.00 46.38 C
12
+ ATOM 11 CB THR A 2 -16.266 6.816 -1.157 1.00 46.38 C
13
+ ATOM 12 O THR A 2 -15.000 9.508 -0.274 1.00 46.38 O
14
+ ATOM 13 CG2 THR A 2 -15.242 5.945 -1.872 1.00 46.38 C
15
+ ATOM 14 OG1 THR A 2 -17.469 6.062 -0.975 1.00 46.38 O
16
+ ATOM 15 N TYR A 3 -13.586 8.227 0.757 1.00 42.59 N
17
+ ATOM 16 CA TYR A 3 -12.492 9.180 0.626 1.00 42.59 C
18
+ ATOM 17 C TYR A 3 -11.438 8.672 -0.347 1.00 42.59 C
19
+ ATOM 18 CB TYR A 3 -11.852 9.453 1.990 1.00 42.59 C
20
+ ATOM 19 O TYR A 3 -11.219 7.461 -0.460 1.00 42.59 O
21
+ ATOM 20 CG TYR A 3 -12.805 10.062 2.994 1.00 42.59 C
22
+ ATOM 21 CD1 TYR A 3 -12.938 11.445 3.109 1.00 42.59 C
23
+ ATOM 22 CD2 TYR A 3 -13.570 9.250 3.830 1.00 42.59 C
24
+ ATOM 23 CE1 TYR A 3 -13.812 12.008 4.031 1.00 42.59 C
25
+ ATOM 24 CE2 TYR A 3 -14.445 9.805 4.758 1.00 42.59 C
26
+ ATOM 25 OH TYR A 3 -15.430 11.734 5.770 1.00 42.59 O
27
+ ATOM 26 CZ TYR A 3 -14.562 11.180 4.852 1.00 42.59 C
28
+ ATOM 27 N LYS A 4 -11.211 9.508 -1.400 1.00 50.69 N
29
+ ATOM 28 CA LYS A 4 -10.164 9.258 -2.391 1.00 50.69 C
30
+ ATOM 29 C LYS A 4 -8.875 9.977 -2.016 1.00 50.69 C
31
+ ATOM 30 CB LYS A 4 -10.625 9.703 -3.779 1.00 50.69 C
32
+ ATOM 31 O LYS A 4 -8.883 11.188 -1.750 1.00 50.69 O
33
+ ATOM 32 CG LYS A 4 -9.703 9.266 -4.906 1.00 50.69 C
34
+ ATOM 33 CD LYS A 4 -10.258 9.672 -6.270 1.00 50.69 C
35
+ ATOM 34 CE LYS A 4 -9.297 9.289 -7.391 1.00 50.69 C
36
+ ATOM 35 NZ LYS A 4 -9.828 9.695 -8.727 1.00 50.69 N
37
+ ATOM 36 N LEU A 5 -7.887 9.070 -1.528 1.00 55.22 N
38
+ ATOM 37 CA LEU A 5 -6.570 9.633 -1.247 1.00 55.22 C
39
+ ATOM 38 C LEU A 5 -5.629 9.430 -2.432 1.00 55.22 C
40
+ ATOM 39 CB LEU A 5 -5.973 8.992 0.008 1.00 55.22 C
41
+ ATOM 40 O LEU A 5 -5.422 8.297 -2.883 1.00 55.22 O
42
+ ATOM 41 CG LEU A 5 -4.699 9.633 0.561 1.00 55.22 C
43
+ ATOM 42 CD1 LEU A 5 -5.027 10.984 1.197 1.00 55.22 C
44
+ ATOM 43 CD2 LEU A 5 -4.023 8.711 1.567 1.00 55.22 C
45
+ ATOM 44 N ILE A 6 -5.344 10.555 -3.076 1.00 57.78 N
46
+ ATOM 45 CA ILE A 6 -4.449 10.570 -4.227 1.00 57.78 C
47
+ ATOM 46 C ILE A 6 -3.086 11.125 -3.814 1.00 57.78 C
48
+ ATOM 47 CB ILE A 6 -5.035 11.398 -5.391 1.00 57.78 C
49
+ ATOM 48 O ILE A 6 -2.992 12.258 -3.334 1.00 57.78 O
50
+ ATOM 49 CG1 ILE A 6 -6.430 10.883 -5.762 1.00 57.78 C
51
+ ATOM 50 CG2 ILE A 6 -4.098 11.359 -6.602 1.00 57.78 C
52
+ ATOM 51 CD1 ILE A 6 -7.180 11.773 -6.738 1.00 57.78 C
53
+ ATOM 52 N LEU A 7 -2.135 10.164 -3.707 1.00 58.72 N
54
+ ATOM 53 CA LEU A 7 -0.792 10.648 -3.404 1.00 58.72 C
55
+ ATOM 54 C LEU A 7 0.014 10.852 -4.684 1.00 58.72 C
56
+ ATOM 55 CB LEU A 7 -0.065 9.664 -2.479 1.00 58.72 C
57
+ ATOM 56 O LEU A 7 0.097 9.945 -5.520 1.00 58.72 O
58
+ ATOM 57 CG LEU A 7 -0.542 9.625 -1.025 1.00 58.72 C
59
+ ATOM 58 CD1 LEU A 7 -0.155 8.305 -0.377 1.00 58.72 C
60
+ ATOM 59 CD2 LEU A 7 0.035 10.797 -0.240 1.00 58.72 C
61
+ ATOM 60 N ASN A 8 0.180 12.094 -4.992 1.00 56.69 N
62
+ ATOM 61 CA ASN A 8 1.018 12.445 -6.133 1.00 56.69 C
63
+ ATOM 62 C ASN A 8 2.502 12.312 -5.801 1.00 56.69 C
64
+ ATOM 63 CB ASN A 8 0.708 13.867 -6.605 1.00 56.69 C
65
+ ATOM 64 O ASN A 8 3.014 13.008 -4.926 1.00 56.69 O
66
+ ATOM 65 CG ASN A 8 1.260 14.156 -7.988 1.00 56.69 C
67
+ ATOM 66 ND2 ASN A 8 0.606 15.062 -8.711 1.00 56.69 N
68
+ ATOM 67 OD1 ASN A 8 2.266 13.570 -8.406 1.00 56.69 O
69
+ ATOM 68 N LEU A 9 3.098 11.328 -6.176 1.00 53.03 N
70
+ ATOM 69 CA LEU A 9 4.500 11.008 -5.930 1.00 53.03 C
71
+ ATOM 70 C LEU A 9 5.414 12.078 -6.512 1.00 53.03 C
72
+ ATOM 71 CB LEU A 9 4.852 9.641 -6.527 1.00 53.03 C
73
+ ATOM 72 O LEU A 9 6.594 12.156 -6.160 1.00 53.03 O
74
+ ATOM 73 CG LEU A 9 4.188 8.422 -5.875 1.00 53.03 C
75
+ ATOM 74 CD1 LEU A 9 4.395 7.184 -6.742 1.00 53.03 C
76
+ ATOM 75 CD2 LEU A 9 4.742 8.203 -4.473 1.00 53.03 C
77
+ ATOM 76 N LYS A 10 4.883 12.883 -7.410 1.00 52.94 N
78
+ ATOM 77 CA LYS A 10 5.648 14.008 -7.930 1.00 52.94 C
79
+ ATOM 78 C LYS A 10 5.859 15.070 -6.859 1.00 52.94 C
80
+ ATOM 79 CB LYS A 10 4.949 14.617 -9.148 1.00 52.94 C
81
+ ATOM 80 O LYS A 10 6.906 15.719 -6.816 1.00 52.94 O
82
+ ATOM 81 CG LYS A 10 5.820 14.688 -10.391 1.00 52.94 C
83
+ ATOM 82 CD LYS A 10 5.078 15.328 -11.555 1.00 52.94 C
84
+ ATOM 83 CE LYS A 10 5.938 15.375 -12.812 1.00 52.94 C
85
+ ATOM 84 NZ LYS A 10 5.207 15.984 -13.961 1.00 52.94 N
86
+ ATOM 85 N GLN A 11 5.020 15.078 -5.848 1.00 51.75 N
87
+ ATOM 86 CA GLN A 11 5.062 16.047 -4.754 1.00 51.75 C
88
+ ATOM 87 C GLN A 11 5.660 15.422 -3.496 1.00 51.75 C
89
+ ATOM 88 CB GLN A 11 3.658 16.578 -4.461 1.00 51.75 C
90
+ ATOM 89 O GLN A 11 5.902 16.125 -2.510 1.00 51.75 O
91
+ ATOM 90 CG GLN A 11 3.209 17.672 -5.410 1.00 51.75 C
92
+ ATOM 91 CD GLN A 11 1.979 18.406 -4.914 1.00 51.75 C
93
+ ATOM 92 NE2 GLN A 11 1.738 19.594 -5.461 1.00 51.75 N
94
+ ATOM 93 OE1 GLN A 11 1.249 17.922 -4.051 1.00 51.75 O
95
+ ATOM 94 N ALA A 12 5.824 14.047 -3.488 1.00 55.84 N
96
+ ATOM 95 CA ALA A 12 6.426 13.312 -2.377 1.00 55.84 C
97
+ ATOM 96 C ALA A 12 7.938 13.500 -2.348 1.00 55.84 C
98
+ ATOM 97 CB ALA A 12 6.078 11.828 -2.471 1.00 55.84 C
99
+ ATOM 98 O ALA A 12 8.578 13.633 -3.396 1.00 55.84 O
100
+ ATOM 99 N LYS A 13 8.375 14.492 -1.646 1.00 55.19 N
101
+ ATOM 100 CA LYS A 13 9.758 14.875 -1.359 1.00 55.19 C
102
+ ATOM 101 C LYS A 13 10.742 13.914 -2.025 1.00 55.19 C
103
+ ATOM 102 CB LYS A 13 10.008 14.906 0.150 1.00 55.19 C
104
+ ATOM 103 O LYS A 13 10.500 12.703 -2.074 1.00 55.19 O
105
+ ATOM 104 CG LYS A 13 9.562 16.203 0.820 1.00 55.19 C
106
+ ATOM 105 CD LYS A 13 10.047 16.281 2.262 1.00 55.19 C
107
+ ATOM 106 CE LYS A 13 9.562 17.547 2.949 1.00 55.19 C
108
+ ATOM 107 NZ LYS A 13 10.039 17.625 4.363 1.00 55.19 N
109
+ ATOM 108 N GLU A 14 11.312 14.320 -3.121 1.00 51.56 N
110
+ ATOM 109 CA GLU A 14 12.375 13.727 -3.932 1.00 51.56 C
111
+ ATOM 110 C GLU A 14 13.102 12.625 -3.168 1.00 51.56 C
112
+ ATOM 111 CB GLU A 14 13.367 14.797 -4.379 1.00 51.56 C
113
+ ATOM 112 O GLU A 14 13.500 11.617 -3.754 1.00 51.56 O
114
+ ATOM 113 CG GLU A 14 13.133 15.297 -5.797 1.00 51.56 C
115
+ ATOM 114 CD GLU A 14 14.133 16.359 -6.230 1.00 51.56 C
116
+ ATOM 115 OE1 GLU A 14 15.086 16.031 -6.977 1.00 51.56 O
117
+ ATOM 116 OE2 GLU A 14 13.961 17.531 -5.824 1.00 51.56 O
118
+ ATOM 117 N GLU A 15 13.070 12.656 -1.785 1.00 49.25 N
119
+ ATOM 118 CA GLU A 15 13.742 11.664 -0.943 1.00 49.25 C
120
+ ATOM 119 C GLU A 15 12.906 10.398 -0.799 1.00 49.25 C
121
+ ATOM 120 CB GLU A 15 14.047 12.258 0.437 1.00 49.25 C
122
+ ATOM 121 O GLU A 15 13.445 9.297 -0.724 1.00 49.25 O
123
+ ATOM 122 CG GLU A 15 15.516 12.594 0.652 1.00 49.25 C
124
+ ATOM 123 CD GLU A 15 15.742 13.602 1.763 1.00 49.25 C
125
+ ATOM 124 OE1 GLU A 15 15.734 13.211 2.953 1.00 49.25 O
126
+ ATOM 125 OE2 GLU A 15 15.938 14.797 1.441 1.00 49.25 O
127
+ ATOM 126 N ALA A 16 11.648 10.539 -0.953 1.00 54.69 N
128
+ ATOM 127 CA ALA A 16 10.695 9.438 -0.826 1.00 54.69 C
129
+ ATOM 128 C ALA A 16 10.484 8.734 -2.162 1.00 54.69 C
130
+ ATOM 129 CB ALA A 16 9.359 9.961 -0.290 1.00 54.69 C
131
+ ATOM 130 O ALA A 16 10.266 7.523 -2.203 1.00 54.69 O
132
+ ATOM 131 N ILE A 17 10.820 9.461 -3.332 1.00 50.66 N
133
+ ATOM 132 CA ILE A 17 10.734 8.969 -4.703 1.00 50.66 C
134
+ ATOM 133 C ILE A 17 11.945 8.102 -5.023 1.00 50.66 C
135
+ ATOM 134 CB ILE A 17 10.625 10.133 -5.715 1.00 50.66 C
136
+ ATOM 135 O ILE A 17 11.836 7.117 -5.758 1.00 50.66 O
137
+ ATOM 136 CG1 ILE A 17 9.367 10.977 -5.430 1.00 50.66 C
138
+ ATOM 137 CG2 ILE A 17 10.617 9.609 -7.152 1.00 50.66 C
139
+ ATOM 138 CD1 ILE A 17 9.156 12.117 -6.414 1.00 50.66 C
140
+ ATOM 139 N LYS A 18 13.125 8.281 -4.273 1.00 51.88 N
141
+ ATOM 140 CA LYS A 18 14.352 7.500 -4.445 1.00 51.88 C
142
+ ATOM 141 C LYS A 18 14.211 6.117 -3.811 1.00 51.88 C
143
+ ATOM 142 CB LYS A 18 15.547 8.234 -3.850 1.00 51.88 C
144
+ ATOM 143 O LYS A 18 14.758 5.137 -4.316 1.00 51.88 O
145
+ ATOM 144 CG LYS A 18 16.688 8.453 -4.832 1.00 51.88 C
146
+ ATOM 145 CD LYS A 18 17.859 9.180 -4.176 1.00 51.88 C
147
+ ATOM 146 CE LYS A 18 18.984 9.438 -5.168 1.00 51.88 C
148
+ ATOM 147 NZ LYS A 18 20.109 10.188 -4.543 1.00 51.88 N
149
+ ATOM 148 N GLU A 19 13.336 5.977 -2.840 1.00 53.47 N
150
+ ATOM 149 CA GLU A 19 13.117 4.746 -2.084 1.00 53.47 C
151
+ ATOM 150 C GLU A 19 11.969 3.936 -2.678 1.00 53.47 C
152
+ ATOM 151 CB GLU A 19 12.828 5.062 -0.614 1.00 53.47 C
153
+ ATOM 152 O GLU A 19 11.891 2.721 -2.484 1.00 53.47 O
154
+ ATOM 153 CG GLU A 19 14.078 5.109 0.257 1.00 53.47 C
155
+ ATOM 154 CD GLU A 19 13.766 5.137 1.745 1.00 53.47 C
156
+ ATOM 155 OE1 GLU A 19 13.773 4.062 2.389 1.00 53.47 O
157
+ ATOM 156 OE2 GLU A 19 13.516 6.246 2.273 1.00 53.47 O
158
+ ATOM 157 N LEU A 20 11.297 4.613 -3.686 1.00 58.06 N
159
+ ATOM 158 CA LEU A 20 10.172 3.941 -4.320 1.00 58.06 C
160
+ ATOM 159 C LEU A 20 10.570 3.375 -5.680 1.00 58.06 C
161
+ ATOM 160 CB LEU A 20 8.992 4.910 -4.484 1.00 58.06 C
162
+ ATOM 161 O LEU A 20 10.227 3.943 -6.719 1.00 58.06 O
163
+ ATOM 162 CG LEU A 20 8.242 5.281 -3.205 1.00 58.06 C
164
+ ATOM 163 CD1 LEU A 20 7.508 6.605 -3.389 1.00 58.06 C
165
+ ATOM 164 CD2 LEU A 20 7.266 4.176 -2.816 1.00 58.06 C
166
+ ATOM 165 N VAL A 21 11.625 2.658 -5.730 1.00 56.69 N
167
+ ATOM 166 CA VAL A 21 12.305 2.170 -6.922 1.00 56.69 C
168
+ ATOM 167 C VAL A 21 11.586 0.937 -7.465 1.00 56.69 C
169
+ ATOM 168 CB VAL A 21 13.789 1.837 -6.637 1.00 56.69 C
170
+ ATOM 169 O VAL A 21 11.594 0.682 -8.672 1.00 56.69 O
171
+ ATOM 170 CG1 VAL A 21 14.664 3.078 -6.805 1.00 56.69 C
172
+ ATOM 171 CG2 VAL A 21 13.938 1.257 -5.230 1.00 56.69 C
173
+ ATOM 172 N ASP A 22 10.570 0.381 -6.586 1.00 64.44 N
174
+ ATOM 173 CA ASP A 22 9.828 -0.793 -7.035 1.00 64.44 C
175
+ ATOM 174 C ASP A 22 8.477 -0.888 -6.340 1.00 64.44 C
176
+ ATOM 175 CB ASP A 22 10.641 -2.066 -6.785 1.00 64.44 C
177
+ ATOM 176 O ASP A 22 8.250 -0.231 -5.320 1.00 64.44 O
178
+ ATOM 177 CG ASP A 22 10.852 -2.355 -5.312 1.00 64.44 C
179
+ ATOM 178 OD1 ASP A 22 11.852 -1.887 -4.734 1.00 64.44 O
180
+ ATOM 179 OD2 ASP A 22 10.008 -3.061 -4.719 1.00 64.44 O
181
+ ATOM 180 N ALA A 23 7.477 -1.444 -6.969 1.00 58.81 N
182
+ ATOM 181 CA ALA A 23 6.074 -1.587 -6.574 1.00 58.81 C
183
+ ATOM 182 C ALA A 23 5.957 -2.104 -5.145 1.00 58.81 C
184
+ ATOM 183 CB ALA A 23 5.348 -2.521 -7.535 1.00 58.81 C
185
+ ATOM 184 O ALA A 23 5.082 -1.672 -4.391 1.00 58.81 O
186
+ ATOM 185 N GLY A 24 6.871 -2.900 -4.684 1.00 67.31 N
187
+ ATOM 186 CA GLY A 24 6.875 -3.457 -3.342 1.00 67.31 C
188
+ ATOM 187 C GLY A 24 7.215 -2.436 -2.273 1.00 67.31 C
189
+ ATOM 188 O GLY A 24 6.574 -2.391 -1.222 1.00 67.31 O
190
+ ATOM 189 N THR A 25 8.164 -1.523 -2.557 1.00 69.69 N
191
+ ATOM 190 CA THR A 25 8.586 -0.452 -1.660 1.00 69.69 C
192
+ ATOM 191 C THR A 25 7.539 0.659 -1.619 1.00 69.69 C
193
+ ATOM 192 CB THR A 25 9.945 0.134 -2.088 1.00 69.69 C
194
+ ATOM 193 O THR A 25 7.273 1.231 -0.560 1.00 69.69 O
195
+ ATOM 194 CG2 THR A 25 10.438 1.163 -1.077 1.00 69.69 C
196
+ ATOM 195 OG1 THR A 25 10.906 -0.925 -2.186 1.00 69.69 O
197
+ ATOM 196 N ALA A 26 6.910 0.844 -2.672 1.00 68.44 N
198
+ ATOM 197 CA ALA A 26 5.840 1.832 -2.779 1.00 68.44 C
199
+ ATOM 198 C ALA A 26 4.617 1.406 -1.969 1.00 68.44 C
200
+ ATOM 199 CB ALA A 26 5.453 2.045 -4.242 1.00 68.44 C
201
+ ATOM 200 O ALA A 26 4.008 2.227 -1.279 1.00 68.44 O
202
+ ATOM 201 N GLU A 27 4.328 0.147 -2.025 1.00 66.81 N
203
+ ATOM 202 CA GLU A 27 3.197 -0.389 -1.274 1.00 66.81 C
204
+ ATOM 203 C GLU A 27 3.420 -0.258 0.230 1.00 66.81 C
205
+ ATOM 204 CB GLU A 27 2.953 -1.854 -1.644 1.00 66.81 C
206
+ ATOM 205 O GLU A 27 2.518 0.151 0.963 1.00 66.81 O
207
+ ATOM 206 CG GLU A 27 1.685 -2.438 -1.039 1.00 66.81 C
208
+ ATOM 207 CD GLU A 27 1.404 -3.861 -1.491 1.00 66.81 C
209
+ ATOM 208 OE1 GLU A 27 1.780 -4.812 -0.769 1.00 66.81 O
210
+ ATOM 209 OE2 GLU A 27 0.804 -4.027 -2.576 1.00 66.81 O
211
+ ATOM 210 N LYS A 28 4.602 -0.576 0.722 1.00 74.62 N
212
+ ATOM 211 CA LYS A 28 4.938 -0.479 2.141 1.00 74.62 C
213
+ ATOM 212 C LYS A 28 4.875 0.967 2.623 1.00 74.62 C
214
+ ATOM 213 CB LYS A 28 6.324 -1.061 2.402 1.00 74.62 C
215
+ ATOM 214 O LYS A 28 4.363 1.243 3.709 1.00 74.62 O
216
+ ATOM 215 CG LYS A 28 6.363 -2.580 2.447 1.00 74.62 C
217
+ ATOM 216 CD LYS A 28 7.750 -3.096 2.809 1.00 74.62 C
218
+ ATOM 217 CE LYS A 28 7.805 -4.617 2.789 1.00 74.62 C
219
+ ATOM 218 NZ LYS A 28 9.172 -5.125 3.104 1.00 74.62 N
220
+ ATOM 219 N TYR A 29 5.434 1.866 1.870 1.00 72.69 N
221
+ ATOM 220 CA TYR A 29 5.422 3.291 2.178 1.00 72.69 C
222
+ ATOM 221 C TYR A 29 4.000 3.838 2.188 1.00 72.69 C
223
+ ATOM 222 CB TYR A 29 6.273 4.066 1.167 1.00 72.69 C
224
+ ATOM 223 O TYR A 29 3.625 4.594 3.086 1.00 72.69 O
225
+ ATOM 224 CG TYR A 29 6.668 5.445 1.636 1.00 72.69 C
226
+ ATOM 225 CD1 TYR A 29 5.914 6.562 1.289 1.00 72.69 C
227
+ ATOM 226 CD2 TYR A 29 7.797 5.633 2.426 1.00 72.69 C
228
+ ATOM 227 CE1 TYR A 29 6.273 7.836 1.717 1.00 72.69 C
229
+ ATOM 228 CE2 TYR A 29 8.172 6.902 2.859 1.00 72.69 C
230
+ ATOM 229 OH TYR A 29 7.762 9.258 2.928 1.00 72.69 O
231
+ ATOM 230 CZ TYR A 29 7.402 7.996 2.500 1.00 72.69 C
232
+ ATOM 231 N PHE A 30 3.312 3.371 1.354 1.00 69.44 N
233
+ ATOM 232 CA PHE A 30 1.935 3.824 1.218 1.00 69.44 C
234
+ ATOM 233 C PHE A 30 1.077 3.301 2.365 1.00 69.44 C
235
+ ATOM 234 CB PHE A 30 1.348 3.373 -0.124 1.00 69.44 C
236
+ ATOM 235 O PHE A 30 0.255 4.035 2.916 1.00 69.44 O
237
+ ATOM 236 CG PHE A 30 1.577 4.352 -1.245 1.00 69.44 C
238
+ ATOM 237 CD1 PHE A 30 0.738 5.445 -1.413 1.00 69.44 C
239
+ ATOM 238 CD2 PHE A 30 2.633 4.176 -2.131 1.00 69.44 C
240
+ ATOM 239 CE1 PHE A 30 0.948 6.352 -2.451 1.00 69.44 C
241
+ ATOM 240 CE2 PHE A 30 2.848 5.074 -3.170 1.00 69.44 C
242
+ ATOM 241 CZ PHE A 30 2.004 6.164 -3.328 1.00 69.44 C
243
+ ATOM 242 N LYS A 31 1.259 2.123 2.762 1.00 71.31 N
244
+ ATOM 243 CA LYS A 31 0.579 1.543 3.916 1.00 71.31 C
245
+ ATOM 244 C LYS A 31 0.914 2.309 5.191 1.00 71.31 C
246
+ ATOM 245 CB LYS A 31 0.953 0.068 4.074 1.00 71.31 C
247
+ ATOM 246 O LYS A 31 0.052 2.496 6.055 1.00 71.31 O
248
+ ATOM 247 CG LYS A 31 0.172 -0.870 3.166 1.00 71.31 C
249
+ ATOM 248 CD LYS A 31 0.497 -2.330 3.457 1.00 71.31 C
250
+ ATOM 249 CE LYS A 31 -0.266 -3.268 2.533 1.00 71.31 C
251
+ ATOM 250 NZ LYS A 31 0.063 -4.699 2.803 1.00 71.31 N
252
+ ATOM 251 N LEU A 32 2.148 2.781 5.250 1.00 73.75 N
253
+ ATOM 252 CA LEU A 32 2.590 3.568 6.395 1.00 73.75 C
254
+ ATOM 253 C LEU A 32 1.840 4.895 6.461 1.00 73.75 C
255
+ ATOM 254 CB LEU A 32 4.098 3.824 6.320 1.00 73.75 C
256
+ ATOM 255 O LEU A 32 1.394 5.305 7.535 1.00 73.75 O
257
+ ATOM 256 CG LEU A 32 4.973 2.990 7.258 1.00 73.75 C
258
+ ATOM 257 CD1 LEU A 32 6.352 2.777 6.645 1.00 73.75 C
259
+ ATOM 258 CD2 LEU A 32 5.086 3.662 8.625 1.00 73.75 C
260
+ ATOM 259 N ILE A 33 1.736 5.539 5.336 1.00 70.50 N
261
+ ATOM 260 CA ILE A 33 1.051 6.824 5.246 1.00 70.50 C
262
+ ATOM 261 C ILE A 33 -0.438 6.633 5.531 1.00 70.50 C
263
+ ATOM 262 CB ILE A 33 1.255 7.480 3.865 1.00 70.50 C
264
+ ATOM 263 O ILE A 33 -1.046 7.430 6.250 1.00 70.50 O
265
+ ATOM 264 CG1 ILE A 33 2.742 7.762 3.621 1.00 70.50 C
266
+ ATOM 265 CG2 ILE A 33 0.431 8.766 3.752 1.00 70.50 C
267
+ ATOM 266 CD1 ILE A 33 3.010 8.781 2.523 1.00 70.50 C
268
+ ATOM 267 N ALA A 34 -0.973 5.629 4.988 1.00 68.69 N
269
+ ATOM 268 CA ALA A 34 -2.387 5.320 5.184 1.00 68.69 C
270
+ ATOM 269 C ALA A 34 -2.682 5.004 6.645 1.00 68.69 C
271
+ ATOM 270 CB ALA A 34 -2.805 4.156 4.293 1.00 68.69 C
272
+ ATOM 271 O ALA A 34 -3.680 5.469 7.199 1.00 68.69 O
273
+ ATOM 272 N ASN A 35 -1.842 4.160 7.242 1.00 72.12 N
274
+ ATOM 273 CA ASN A 35 -1.987 3.861 8.664 1.00 72.12 C
275
+ ATOM 274 C ASN A 35 -1.872 5.121 9.516 1.00 72.12 C
276
+ ATOM 275 CB ASN A 35 -0.949 2.826 9.102 1.00 72.12 C
277
+ ATOM 276 O ASN A 35 -2.574 5.266 10.516 1.00 72.12 O
278
+ ATOM 277 CG ASN A 35 -1.409 1.402 8.867 1.00 72.12 C
279
+ ATOM 278 ND2 ASN A 35 -0.461 0.504 8.633 1.00 72.12 N
280
+ ATOM 279 OD1 ASN A 35 -2.607 1.110 8.898 1.00 72.12 O
281
+ ATOM 280 N ALA A 36 -0.947 5.949 9.156 1.00 74.50 N
282
+ ATOM 281 CA ALA A 36 -0.781 7.211 9.875 1.00 74.50 C
283
+ ATOM 282 C ALA A 36 -2.045 8.062 9.781 1.00 74.50 C
284
+ ATOM 283 CB ALA A 36 0.416 7.984 9.320 1.00 74.50 C
285
+ ATOM 284 O ALA A 36 -2.379 8.789 10.719 1.00 74.50 O
286
+ ATOM 285 N LYS A 37 -2.709 7.844 8.695 1.00 67.81 N
287
+ ATOM 286 CA LYS A 37 -3.871 8.695 8.445 1.00 67.81 C
288
+ ATOM 287 C LYS A 37 -5.168 7.961 8.766 1.00 67.81 C
289
+ ATOM 288 CB LYS A 37 -3.885 9.164 6.988 1.00 67.81 C
290
+ ATOM 289 O LYS A 37 -6.258 8.500 8.562 1.00 67.81 O
291
+ ATOM 290 CG LYS A 37 -2.715 10.070 6.617 1.00 67.81 C
292
+ ATOM 291 CD LYS A 37 -3.188 11.445 6.176 1.00 67.81 C
293
+ ATOM 292 CE LYS A 37 -2.037 12.289 5.648 1.00 67.81 C
294
+ ATOM 293 NZ LYS A 37 -1.864 13.547 6.438 1.00 67.81 N
295
+ ATOM 294 N THR A 38 -5.031 6.680 9.422 1.00 68.12 N
296
+ ATOM 295 CA THR A 38 -6.141 5.848 9.867 1.00 68.12 C
297
+ ATOM 296 C THR A 38 -7.066 5.508 8.703 1.00 68.12 C
298
+ ATOM 297 CB THR A 38 -6.945 6.543 10.984 1.00 68.12 C
299
+ ATOM 298 O THR A 38 -8.289 5.461 8.867 1.00 68.12 O
300
+ ATOM 299 CG2 THR A 38 -6.414 6.164 12.359 1.00 68.12 C
301
+ ATOM 300 OG1 THR A 38 -6.852 7.961 10.820 1.00 68.12 O
302
+ ATOM 301 N VAL A 39 -6.555 5.551 7.531 1.00 63.81 N
303
+ ATOM 302 CA VAL A 39 -7.336 5.230 6.344 1.00 63.81 C
304
+ ATOM 303 C VAL A 39 -7.285 3.727 6.082 1.00 63.81 C
305
+ ATOM 304 CB VAL A 39 -6.828 6.000 5.105 1.00 63.81 C
306
+ ATOM 305 O VAL A 39 -6.207 3.137 6.012 1.00 63.81 O
307
+ ATOM 306 CG1 VAL A 39 -7.602 5.590 3.855 1.00 63.81 C
308
+ ATOM 307 CG2 VAL A 39 -6.934 7.508 5.332 1.00 63.81 C
309
+ ATOM 308 N GLU A 40 -8.391 2.975 6.355 1.00 61.12 N
310
+ ATOM 309 CA GLU A 40 -8.562 1.547 6.102 1.00 61.12 C
311
+ ATOM 310 C GLU A 40 -9.266 1.301 4.770 1.00 61.12 C
312
+ ATOM 311 CB GLU A 40 -9.352 0.890 7.238 1.00 61.12 C
313
+ ATOM 312 O GLU A 40 -10.281 1.935 4.469 1.00 61.12 O
314
+ ATOM 313 CG GLU A 40 -8.477 0.232 8.297 1.00 61.12 C
315
+ ATOM 314 CD GLU A 40 -9.266 -0.490 9.367 1.00 61.12 C
316
+ ATOM 315 OE1 GLU A 40 -9.375 -1.735 9.312 1.00 61.12 O
317
+ ATOM 316 OE2 GLU A 40 -9.781 0.196 10.281 1.00 61.12 O
318
+ ATOM 317 N GLY A 41 -8.508 0.732 3.656 1.00 61.38 N
319
+ ATOM 318 CA GLY A 41 -9.156 0.519 2.373 1.00 61.38 C
320
+ ATOM 319 C GLY A 41 -8.297 -0.243 1.387 1.00 61.38 C
321
+ ATOM 320 O GLY A 41 -7.273 -0.820 1.766 1.00 61.38 O
322
+ ATOM 321 N VAL A 42 -8.945 -0.737 0.294 1.00 58.00 N
323
+ ATOM 322 CA VAL A 42 -8.336 -1.478 -0.805 1.00 58.00 C
324
+ ATOM 323 C VAL A 42 -7.477 -0.536 -1.650 1.00 58.00 C
325
+ ATOM 324 CB VAL A 42 -9.398 -2.166 -1.688 1.00 58.00 C
326
+ ATOM 325 O VAL A 42 -7.930 0.547 -2.033 1.00 58.00 O
327
+ ATOM 326 CG1 VAL A 42 -8.742 -2.932 -2.832 1.00 58.00 C
328
+ ATOM 327 CG2 VAL A 42 -10.266 -3.100 -0.845 1.00 58.00 C
329
+ ATOM 328 N TRP A 43 -6.234 -1.021 -1.792 1.00 60.06 N
330
+ ATOM 329 CA TRP A 43 -5.211 -0.170 -2.395 1.00 60.06 C
331
+ ATOM 330 C TRP A 43 -4.918 -0.601 -3.828 1.00 60.06 C
332
+ ATOM 331 CB TRP A 43 -3.926 -0.204 -1.565 1.00 60.06 C
333
+ ATOM 332 O TRP A 43 -4.805 -1.795 -4.113 1.00 60.06 O
334
+ ATOM 333 CG TRP A 43 -4.121 0.153 -0.123 1.00 60.06 C
335
+ ATOM 334 CD1 TRP A 43 -4.586 -0.660 0.872 1.00 60.06 C
336
+ ATOM 335 CD2 TRP A 43 -3.857 1.421 0.486 1.00 60.06 C
337
+ ATOM 336 CE2 TRP A 43 -4.188 1.305 1.854 1.00 60.06 C
338
+ ATOM 337 CE3 TRP A 43 -3.371 2.645 0.007 1.00 60.06 C
339
+ ATOM 338 NE1 TRP A 43 -4.629 0.026 2.064 1.00 60.06 N
340
+ ATOM 339 CH2 TRP A 43 -3.572 3.555 2.256 1.00 60.06 C
341
+ ATOM 340 CZ2 TRP A 43 -4.047 2.367 2.750 1.00 60.06 C
342
+ ATOM 341 CZ3 TRP A 43 -3.234 3.703 0.899 1.00 60.06 C
343
+ ATOM 342 N THR A 44 -5.074 0.474 -4.754 1.00 60.69 N
344
+ ATOM 343 CA THR A 44 -4.688 0.148 -6.121 1.00 60.69 C
345
+ ATOM 344 C THR A 44 -3.607 1.104 -6.621 1.00 60.69 C
346
+ ATOM 345 CB THR A 44 -5.898 0.197 -7.070 1.00 60.69 C
347
+ ATOM 346 O THR A 44 -3.715 2.318 -6.441 1.00 60.69 O
348
+ ATOM 347 CG2 THR A 44 -5.559 -0.418 -8.422 1.00 60.69 C
349
+ ATOM 348 OG1 THR A 44 -6.988 -0.529 -6.488 1.00 60.69 O
350
+ ATOM 349 N LEU A 45 -2.488 0.512 -7.035 1.00 62.75 N
351
+ ATOM 350 CA LEU A 45 -1.388 1.287 -7.598 1.00 62.75 C
352
+ ATOM 351 C LEU A 45 -1.598 1.523 -9.094 1.00 62.75 C
353
+ ATOM 352 CB LEU A 45 -0.054 0.573 -7.367 1.00 62.75 C
354
+ ATOM 353 O LEU A 45 -1.833 0.577 -9.844 1.00 62.75 O
355
+ ATOM 354 CG LEU A 45 1.193 1.272 -7.910 1.00 62.75 C
356
+ ATOM 355 CD1 LEU A 45 1.536 2.486 -7.051 1.00 62.75 C
357
+ ATOM 356 CD2 LEU A 45 2.369 0.302 -7.965 1.00 62.75 C
358
+ ATOM 357 N LYS A 46 -1.731 2.746 -9.398 1.00 62.62 N
359
+ ATOM 358 CA LYS A 46 -1.752 3.082 -10.812 1.00 62.62 C
360
+ ATOM 359 C LYS A 46 -0.370 3.512 -11.297 1.00 62.62 C
361
+ ATOM 360 CB LYS A 46 -2.770 4.191 -11.094 1.00 62.62 C
362
+ ATOM 361 O LYS A 46 0.185 4.500 -10.812 1.00 62.62 O
363
+ ATOM 362 CG LYS A 46 -4.172 3.682 -11.391 1.00 62.62 C
364
+ ATOM 363 CD LYS A 46 -5.086 4.809 -11.852 1.00 62.62 C
365
+ ATOM 364 CE LYS A 46 -6.504 4.312 -12.102 1.00 62.62 C
366
+ ATOM 365 NZ LYS A 46 -7.375 5.383 -12.672 1.00 62.62 N
367
+ ATOM 366 N ASP A 47 0.365 2.672 -12.000 1.00 56.34 N
368
+ ATOM 367 CA ASP A 47 1.757 2.705 -12.438 1.00 56.34 C
369
+ ATOM 368 C ASP A 47 2.012 3.891 -13.367 1.00 56.34 C
370
+ ATOM 369 CB ASP A 47 2.129 1.397 -13.141 1.00 56.34 C
371
+ ATOM 370 O ASP A 47 3.123 4.418 -13.414 1.00 56.34 O
372
+ ATOM 371 CG ASP A 47 3.482 0.860 -12.711 1.00 56.34 C
373
+ ATOM 372 OD1 ASP A 47 4.516 1.479 -13.047 1.00 56.34 O
374
+ ATOM 373 OD2 ASP A 47 3.518 -0.194 -12.039 1.00 56.34 O
375
+ ATOM 374 N GLU A 48 1.024 4.508 -13.945 1.00 60.00 N
376
+ ATOM 375 CA GLU A 48 1.209 5.555 -14.945 1.00 60.00 C
377
+ ATOM 376 C GLU A 48 1.441 6.910 -14.289 1.00 60.00 C
378
+ ATOM 377 CB GLU A 48 0.000 5.621 -15.883 1.00 60.00 C
379
+ ATOM 378 O GLU A 48 2.234 7.715 -14.781 1.00 60.00 O
380
+ ATOM 379 CG GLU A 48 -0.194 4.371 -16.734 1.00 60.00 C
381
+ ATOM 380 CD GLU A 48 -1.355 4.480 -17.703 1.00 60.00 C
382
+ ATOM 381 OE1 GLU A 48 -1.121 4.777 -18.891 1.00 60.00 O
383
+ ATOM 382 OE2 GLU A 48 -2.510 4.262 -17.266 1.00 60.00 O
384
+ ATOM 383 N ILE A 49 1.141 7.066 -13.023 1.00 54.31 N
385
+ ATOM 384 CA ILE A 49 1.285 8.328 -12.305 1.00 54.31 C
386
+ ATOM 385 C ILE A 49 1.582 8.047 -10.828 1.00 54.31 C
387
+ ATOM 386 CB ILE A 49 0.021 9.203 -12.438 1.00 54.31 C
388
+ ATOM 387 O ILE A 49 1.656 8.969 -10.023 1.00 54.31 O
389
+ ATOM 388 CG1 ILE A 49 -1.224 8.414 -12.008 1.00 54.31 C
390
+ ATOM 389 CG2 ILE A 49 -0.126 9.719 -13.867 1.00 54.31 C
391
+ ATOM 390 CD1 ILE A 49 -2.473 9.273 -11.844 1.00 54.31 C
392
+ ATOM 391 N LYS A 50 1.973 6.715 -10.648 1.00 59.34 N
393
+ ATOM 392 CA LYS A 50 2.275 6.273 -9.289 1.00 59.34 C
394
+ ATOM 393 C LYS A 50 1.273 6.844 -8.289 1.00 59.34 C
395
+ ATOM 394 CB LYS A 50 3.695 6.680 -8.898 1.00 59.34 C
396
+ ATOM 395 O LYS A 50 1.647 7.590 -7.387 1.00 59.34 O
397
+ ATOM 396 CG LYS A 50 4.781 6.043 -9.750 1.00 59.34 C
398
+ ATOM 397 CD LYS A 50 6.133 6.070 -9.055 1.00 59.34 C
399
+ ATOM 398 CE LYS A 50 7.223 5.434 -9.906 1.00 59.34 C
400
+ ATOM 399 NZ LYS A 50 8.508 5.289 -9.156 1.00 59.34 N
401
+ ATOM 400 N THR A 51 -0.016 6.730 -8.547 1.00 56.00 N
402
+ ATOM 401 CA THR A 51 -1.123 7.203 -7.719 1.00 56.00 C
403
+ ATOM 402 C THR A 51 -1.789 6.039 -6.992 1.00 56.00 C
404
+ ATOM 403 CB THR A 51 -2.172 7.949 -8.562 1.00 56.00 C
405
+ ATOM 404 O THR A 51 -1.856 4.926 -7.520 1.00 56.00 O
406
+ ATOM 405 CG2 THR A 51 -3.064 8.820 -7.688 1.00 56.00 C
407
+ ATOM 406 OG1 THR A 51 -1.501 8.781 -9.523 1.00 56.00 O
408
+ ATOM 407 N PHE A 52 -2.064 6.219 -5.594 1.00 56.62 N
409
+ ATOM 408 CA PHE A 52 -2.766 5.203 -4.816 1.00 56.62 C
410
+ ATOM 409 C PHE A 52 -4.156 5.684 -4.426 1.00 56.62 C
411
+ ATOM 410 CB PHE A 52 -1.966 4.840 -3.561 1.00 56.62 C
412
+ ATOM 411 O PHE A 52 -4.336 6.844 -4.043 1.00 56.62 O
413
+ ATOM 412 CG PHE A 52 -0.851 3.861 -3.812 1.00 56.62 C
414
+ ATOM 413 CD1 PHE A 52 -1.062 2.494 -3.682 1.00 56.62 C
415
+ ATOM 414 CD2 PHE A 52 0.411 4.309 -4.184 1.00 56.62 C
416
+ ATOM 415 CE1 PHE A 52 -0.032 1.586 -3.916 1.00 56.62 C
417
+ ATOM 416 CE2 PHE A 52 1.446 3.408 -4.418 1.00 56.62 C
418
+ ATOM 417 CZ PHE A 52 1.223 2.047 -4.281 1.00 56.62 C
419
+ ATOM 418 N THR A 53 -5.125 4.859 -4.746 1.00 57.22 N
420
+ ATOM 419 CA THR A 53 -6.496 5.176 -4.371 1.00 57.22 C
421
+ ATOM 420 C THR A 53 -6.973 4.262 -3.244 1.00 57.22 C
422
+ ATOM 421 CB THR A 53 -7.449 5.055 -5.574 1.00 57.22 C
423
+ ATOM 422 O THR A 53 -6.699 3.059 -3.256 1.00 57.22 O
424
+ ATOM 423 CG2 THR A 53 -8.844 5.566 -5.227 1.00 57.22 C
425
+ ATOM 424 OG1 THR A 53 -6.930 5.816 -6.668 1.00 57.22 O
426
+ ATOM 425 N VAL A 54 -7.406 4.918 -2.160 1.00 57.03 N
427
+ ATOM 426 CA VAL A 54 -7.969 4.121 -1.074 1.00 57.03 C
428
+ ATOM 427 C VAL A 54 -9.484 4.285 -1.046 1.00 57.03 C
429
+ ATOM 428 CB VAL A 54 -7.363 4.512 0.292 1.00 57.03 C
430
+ ATOM 429 O VAL A 54 -10.000 5.406 -1.104 1.00 57.03 O
431
+ ATOM 430 CG1 VAL A 54 -8.047 3.750 1.425 1.00 57.03 C
432
+ ATOM 431 CG2 VAL A 54 -5.859 4.258 0.302 1.00 57.03 C
433
+ ATOM 432 N THR A 55 -10.172 3.049 -1.147 1.00 56.00 N
434
+ ATOM 433 CA THR A 55 -11.625 3.098 -1.028 1.00 56.00 C
435
+ ATOM 434 C THR A 55 -12.086 2.396 0.246 1.00 56.00 C
436
+ ATOM 435 CB THR A 55 -12.305 2.455 -2.248 1.00 56.00 C
437
+ ATOM 436 O THR A 55 -11.570 1.330 0.594 1.00 56.00 O
438
+ ATOM 437 CG2 THR A 55 -13.781 2.832 -2.314 1.00 56.00 C
439
+ ATOM 438 OG1 THR A 55 -11.656 2.902 -3.443 1.00 56.00 O
440
+ ATOM 439 N GLU A 56 -12.602 3.113 1.393 1.00 50.69 N
441
+ ATOM 440 CA GLU A 56 -13.242 2.404 2.498 1.00 50.69 C
442
+ ATOM 441 C GLU A 56 -14.477 1.640 2.023 1.00 50.69 C
443
+ ATOM 442 CB GLU A 56 -13.625 3.381 3.613 1.00 50.69 C
444
+ ATOM 443 O GLU A 56 -15.266 2.152 1.227 1.00 50.69 O
445
+ ATOM 444 CG GLU A 56 -12.656 3.387 4.785 1.00 50.69 C
446
+ ATOM 445 CD GLU A 56 -13.086 4.309 5.914 1.00 50.69 C
447
+ ATOM 446 OE1 GLU A 56 -13.461 3.809 7.000 1.00 50.69 O
448
+ ATOM 447 OE2 GLU A 56 -13.047 5.543 5.711 1.00 50.69 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_015_alphafold2_ptm_model_2_seed_001_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_015_alphafold2_ptm_model_2_seed_001.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 59.761428571428574,
6
+ "mean_plddt_core": 64.10272727272728,
7
+ "mean_plddt_switch_3A": 61.592,
8
+ "mean_plddt_switch_2A": 61.516190476190474,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.042400216129873,
12
+ "rmsd_switch_3A": 9.810387591072299,
13
+ "rmsd_switch_2A": 10.109268952552197,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39568,
18
+ "tmalign_tm2": 0.39568,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.7985718187953237,
25
+ "rmsd_switch_3A": 6.12624625167999,
26
+ "rmsd_switch_2A": 6.008256331725922,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.49084,
31
+ "tmalign_tm2": 0.49084,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_016_alphafold2_ptm_model_5_seed_000.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -14.227 8.719 10.703 1.00 49.19 N
3
+ ATOM 2 CA THR A 1 -12.773 8.711 10.766 1.00 49.19 C
4
+ ATOM 3 C THR A 1 -12.180 8.352 9.406 1.00 49.19 C
5
+ ATOM 4 CB THR A 1 -12.266 7.715 11.828 1.00 49.19 C
6
+ ATOM 5 O THR A 1 -12.680 7.457 8.719 1.00 49.19 O
7
+ ATOM 6 CG2 THR A 1 -10.852 8.070 12.289 1.00 49.19 C
8
+ ATOM 7 OG1 THR A 1 -13.141 7.746 12.961 1.00 49.19 O
9
+ ATOM 8 N THR A 2 -11.750 9.281 8.641 1.00 47.38 N
10
+ ATOM 9 CA THR A 2 -11.094 9.125 7.348 1.00 47.38 C
11
+ ATOM 10 C THR A 2 -9.648 8.656 7.527 1.00 47.38 C
12
+ ATOM 11 CB THR A 2 -11.109 10.445 6.551 1.00 47.38 C
13
+ ATOM 12 O THR A 2 -8.922 9.180 8.375 1.00 47.38 O
14
+ ATOM 13 CG2 THR A 2 -10.945 10.188 5.059 1.00 47.38 C
15
+ ATOM 14 OG1 THR A 2 -12.359 11.109 6.770 1.00 47.38 O
16
+ ATOM 15 N TYR A 3 -9.406 7.359 7.355 1.00 38.91 N
17
+ ATOM 16 CA TYR A 3 -8.023 6.914 7.434 1.00 38.91 C
18
+ ATOM 17 C TYR A 3 -7.305 7.129 6.105 1.00 38.91 C
19
+ ATOM 18 CB TYR A 3 -7.953 5.434 7.828 1.00 38.91 C
20
+ ATOM 19 O TYR A 3 -7.906 6.988 5.039 1.00 38.91 O
21
+ ATOM 20 CG TYR A 3 -8.547 5.141 9.188 1.00 38.91 C
22
+ ATOM 21 CD1 TYR A 3 -7.777 5.266 10.344 1.00 38.91 C
23
+ ATOM 22 CD2 TYR A 3 -9.867 4.742 9.320 1.00 38.91 C
24
+ ATOM 23 CE1 TYR A 3 -8.312 4.996 11.594 1.00 38.91 C
25
+ ATOM 24 CE2 TYR A 3 -10.422 4.469 10.562 1.00 38.91 C
26
+ ATOM 25 OH TYR A 3 -10.172 4.328 12.938 1.00 38.91 O
27
+ ATOM 26 CZ TYR A 3 -9.633 4.598 11.695 1.00 38.91 C
28
+ ATOM 27 N LYS A 4 -6.328 7.961 6.145 1.00 50.50 N
29
+ ATOM 28 CA LYS A 4 -5.402 8.102 5.027 1.00 50.50 C
30
+ ATOM 29 C LYS A 4 -4.188 7.195 5.199 1.00 50.50 C
31
+ ATOM 30 CB LYS A 4 -4.949 9.555 4.883 1.00 50.50 C
32
+ ATOM 31 O LYS A 4 -3.533 7.215 6.242 1.00 50.50 O
33
+ ATOM 32 CG LYS A 4 -4.188 9.844 3.598 1.00 50.50 C
34
+ ATOM 33 CD LYS A 4 -3.848 11.320 3.467 1.00 50.50 C
35
+ ATOM 34 CE LYS A 4 -3.082 11.609 2.184 1.00 50.50 C
36
+ ATOM 35 NZ LYS A 4 -2.742 13.062 2.055 1.00 50.50 N
37
+ ATOM 36 N LEU A 5 -4.207 6.086 4.395 1.00 53.31 N
38
+ ATOM 37 CA LEU A 5 -3.021 5.234 4.434 1.00 53.31 C
39
+ ATOM 38 C LEU A 5 -2.111 5.520 3.246 1.00 53.31 C
40
+ ATOM 39 CB LEU A 5 -3.422 3.758 4.441 1.00 53.31 C
41
+ ATOM 40 O LEU A 5 -2.559 5.508 2.098 1.00 53.31 O
42
+ ATOM 41 CG LEU A 5 -2.314 2.758 4.781 1.00 53.31 C
43
+ ATOM 42 CD1 LEU A 5 -2.004 2.799 6.277 1.00 53.31 C
44
+ ATOM 43 CD2 LEU A 5 -2.713 1.351 4.352 1.00 53.31 C
45
+ ATOM 44 N ILE A 6 -1.028 6.125 3.496 1.00 58.03 N
46
+ ATOM 45 CA ILE A 6 0.008 6.375 2.502 1.00 58.03 C
47
+ ATOM 46 C ILE A 6 1.091 5.305 2.604 1.00 58.03 C
48
+ ATOM 47 CB ILE A 6 0.627 7.781 2.672 1.00 58.03 C
49
+ ATOM 48 O ILE A 6 1.659 5.086 3.678 1.00 58.03 O
50
+ ATOM 49 CG1 ILE A 6 -0.455 8.859 2.549 1.00 58.03 C
51
+ ATOM 50 CG2 ILE A 6 1.745 8.008 1.650 1.00 58.03 C
52
+ ATOM 51 CD1 ILE A 6 0.058 10.273 2.760 1.00 58.03 C
53
+ ATOM 52 N LEU A 7 1.095 4.355 1.627 1.00 58.78 N
54
+ ATOM 53 CA LEU A 7 2.146 3.346 1.623 1.00 58.78 C
55
+ ATOM 54 C LEU A 7 3.271 3.734 0.670 1.00 58.78 C
56
+ ATOM 55 CB LEU A 7 1.577 1.979 1.229 1.00 58.78 C
57
+ ATOM 56 O LEU A 7 3.016 4.172 -0.454 1.00 58.78 O
58
+ ATOM 57 CG LEU A 7 0.565 1.362 2.193 1.00 58.78 C
59
+ ATOM 58 CD1 LEU A 7 -0.213 0.247 1.504 1.00 58.78 C
60
+ ATOM 59 CD2 LEU A 7 1.268 0.838 3.441 1.00 58.78 C
61
+ ATOM 60 N ASN A 8 4.383 4.066 1.159 1.00 56.94 N
62
+ ATOM 61 CA ASN A 8 5.559 4.301 0.325 1.00 56.94 C
63
+ ATOM 62 C ASN A 8 6.152 2.992 -0.187 1.00 56.94 C
64
+ ATOM 63 CB ASN A 8 6.613 5.098 1.097 1.00 56.94 C
65
+ ATOM 64 O ASN A 8 6.527 2.125 0.604 1.00 56.94 O
66
+ ATOM 65 CG ASN A 8 7.535 5.883 0.183 1.00 56.94 C
67
+ ATOM 66 ND2 ASN A 8 8.086 6.973 0.697 1.00 56.94 N
68
+ ATOM 67 OD1 ASN A 8 7.746 5.512 -0.974 1.00 56.94 O
69
+ ATOM 68 N LEU A 9 5.980 2.664 -1.338 1.00 52.50 N
70
+ ATOM 69 CA LEU A 9 6.520 1.441 -1.924 1.00 52.50 C
71
+ ATOM 70 C LEU A 9 8.039 1.406 -1.803 1.00 52.50 C
72
+ ATOM 71 CB LEU A 9 6.113 1.326 -3.395 1.00 52.50 C
73
+ ATOM 72 O LEU A 9 8.641 0.330 -1.778 1.00 52.50 O
74
+ ATOM 73 CG LEU A 9 4.660 0.930 -3.664 1.00 52.50 C
75
+ ATOM 74 CD1 LEU A 9 4.211 1.458 -5.023 1.00 52.50 C
76
+ ATOM 75 CD2 LEU A 9 4.496 -0.584 -3.592 1.00 52.50 C
77
+ ATOM 76 N LYS A 10 8.633 2.549 -1.750 1.00 57.31 N
78
+ ATOM 77 CA LYS A 10 10.086 2.494 -1.628 1.00 57.31 C
79
+ ATOM 78 C LYS A 10 10.508 1.876 -0.297 1.00 57.31 C
80
+ ATOM 79 CB LYS A 10 10.688 3.893 -1.770 1.00 57.31 C
81
+ ATOM 80 O LYS A 10 11.523 1.184 -0.220 1.00 57.31 O
82
+ ATOM 81 CG LYS A 10 11.344 4.152 -3.119 1.00 57.31 C
83
+ ATOM 82 CD LYS A 10 11.984 5.531 -3.174 1.00 57.31 C
84
+ ATOM 83 CE LYS A 10 12.594 5.812 -4.543 1.00 57.31 C
85
+ ATOM 84 NZ LYS A 10 13.297 7.129 -4.578 1.00 57.31 N
86
+ ATOM 85 N GLN A 11 9.641 2.076 0.699 1.00 51.97 N
87
+ ATOM 86 CA GLN A 11 10.031 1.495 1.980 1.00 51.97 C
88
+ ATOM 87 C GLN A 11 9.461 0.086 2.137 1.00 51.97 C
89
+ ATOM 88 CB GLN A 11 9.555 2.381 3.135 1.00 51.97 C
90
+ ATOM 89 O GLN A 11 9.844 -0.643 3.055 1.00 51.97 O
91
+ ATOM 90 CG GLN A 11 10.328 3.686 3.264 1.00 51.97 C
92
+ ATOM 91 CD GLN A 11 10.125 4.363 4.605 1.00 51.97 C
93
+ ATOM 92 NE2 GLN A 11 10.922 5.383 4.887 1.00 51.97 N
94
+ ATOM 93 OE1 GLN A 11 9.242 3.973 5.383 1.00 51.97 O
95
+ ATOM 94 N ALA A 12 8.438 -0.229 1.323 1.00 54.97 N
96
+ ATOM 95 CA ALA A 12 7.957 -1.607 1.322 1.00 54.97 C
97
+ ATOM 96 C ALA A 12 9.047 -2.570 0.864 1.00 54.97 C
98
+ ATOM 97 CB ALA A 12 6.723 -1.740 0.430 1.00 54.97 C
99
+ ATOM 98 O ALA A 12 9.898 -2.209 0.052 1.00 54.97 O
100
+ ATOM 99 N LYS A 13 9.859 -2.922 1.797 1.00 52.62 N
101
+ ATOM 100 CA LYS A 13 11.000 -3.814 1.616 1.00 52.62 C
102
+ ATOM 101 C LYS A 13 11.297 -4.031 0.136 1.00 52.62 C
103
+ ATOM 102 CB LYS A 13 10.742 -5.156 2.303 1.00 52.62 C
104
+ ATOM 103 O LYS A 13 10.383 -4.242 -0.663 1.00 52.62 O
105
+ ATOM 104 CG LYS A 13 11.234 -5.219 3.742 1.00 52.62 C
106
+ ATOM 105 CD LYS A 13 11.109 -6.625 4.316 1.00 52.62 C
107
+ ATOM 106 CE LYS A 13 11.586 -6.688 5.758 1.00 52.62 C
108
+ ATOM 107 NZ LYS A 13 11.531 -8.078 6.305 1.00 52.62 N
109
+ ATOM 108 N GLU A 14 12.195 -3.352 -0.380 1.00 43.53 N
110
+ ATOM 109 CA GLU A 14 12.758 -3.443 -1.724 1.00 43.53 C
111
+ ATOM 110 C GLU A 14 12.453 -4.797 -2.359 1.00 43.53 C
112
+ ATOM 111 CB GLU A 14 14.273 -3.211 -1.692 1.00 43.53 C
113
+ ATOM 112 O GLU A 14 12.211 -4.883 -3.566 1.00 43.53 O
114
+ ATOM 113 CG GLU A 14 14.672 -1.759 -1.907 1.00 43.53 C
115
+ ATOM 114 CD GLU A 14 16.188 -1.557 -1.971 1.00 43.53 C
116
+ ATOM 115 OE1 GLU A 14 16.625 -0.410 -2.197 1.00 43.53 O
117
+ ATOM 116 OE2 GLU A 14 16.922 -2.553 -1.792 1.00 43.53 O
118
+ ATOM 117 N GLU A 15 12.367 -5.867 -1.441 1.00 49.56 N
119
+ ATOM 118 CA GLU A 15 12.148 -7.211 -1.975 1.00 49.56 C
120
+ ATOM 119 C GLU A 15 10.742 -7.348 -2.561 1.00 49.56 C
121
+ ATOM 120 CB GLU A 15 12.367 -8.266 -0.887 1.00 49.56 C
122
+ ATOM 121 O GLU A 15 10.562 -7.988 -3.600 1.00 49.56 O
123
+ ATOM 122 CG GLU A 15 13.211 -9.445 -1.341 1.00 49.56 C
124
+ ATOM 123 CD GLU A 15 13.500 -10.438 -0.225 1.00 49.56 C
125
+ ATOM 124 OE1 GLU A 15 12.875 -11.523 -0.193 1.00 49.56 O
126
+ ATOM 125 OE2 GLU A 15 14.367 -10.133 0.624 1.00 49.56 O
127
+ ATOM 126 N ALA A 16 9.758 -6.730 -2.020 1.00 53.00 N
128
+ ATOM 127 CA ALA A 16 8.367 -6.828 -2.457 1.00 53.00 C
129
+ ATOM 128 C ALA A 16 8.102 -5.934 -3.666 1.00 53.00 C
130
+ ATOM 129 CB ALA A 16 7.418 -6.465 -1.314 1.00 53.00 C
131
+ ATOM 130 O ALA A 16 7.324 -6.289 -4.551 1.00 53.00 O
132
+ ATOM 131 N ILE A 17 8.945 -4.820 -3.867 1.00 50.12 N
133
+ ATOM 132 CA ILE A 17 8.766 -3.902 -4.988 1.00 50.12 C
134
+ ATOM 133 C ILE A 17 9.211 -4.574 -6.285 1.00 50.12 C
135
+ ATOM 134 CB ILE A 17 9.547 -2.586 -4.770 1.00 50.12 C
136
+ ATOM 135 O ILE A 17 8.594 -4.383 -7.332 1.00 50.12 O
137
+ ATOM 136 CG1 ILE A 17 9.133 -1.936 -3.443 1.00 50.12 C
138
+ ATOM 137 CG2 ILE A 17 9.328 -1.627 -5.941 1.00 50.12 C
139
+ ATOM 138 CD1 ILE A 17 9.969 -0.717 -3.066 1.00 50.12 C
140
+ ATOM 139 N LYS A 18 10.398 -5.301 -6.250 1.00 51.97 N
141
+ ATOM 140 CA LYS A 18 10.844 -5.938 -7.484 1.00 51.97 C
142
+ ATOM 141 C LYS A 18 9.742 -6.828 -8.070 1.00 51.97 C
143
+ ATOM 142 CB LYS A 18 12.109 -6.762 -7.246 1.00 51.97 C
144
+ ATOM 143 O LYS A 18 9.609 -6.938 -9.289 1.00 51.97 O
145
+ ATOM 144 CG LYS A 18 13.398 -6.008 -7.539 1.00 51.97 C
146
+ ATOM 145 CD LYS A 18 14.625 -6.895 -7.332 1.00 51.97 C
147
+ ATOM 146 CE LYS A 18 15.914 -6.125 -7.566 1.00 51.97 C
148
+ ATOM 147 NZ LYS A 18 17.109 -7.004 -7.441 1.00 51.97 N
149
+ ATOM 148 N GLU A 19 8.875 -7.277 -7.180 1.00 55.16 N
150
+ ATOM 149 CA GLU A 19 7.781 -8.125 -7.652 1.00 55.16 C
151
+ ATOM 150 C GLU A 19 6.570 -7.285 -8.055 1.00 55.16 C
152
+ ATOM 151 CB GLU A 19 7.387 -9.141 -6.578 1.00 55.16 C
153
+ ATOM 152 O GLU A 19 5.777 -7.703 -8.898 1.00 55.16 O
154
+ ATOM 153 CG GLU A 19 8.102 -10.477 -6.703 1.00 55.16 C
155
+ ATOM 154 CD GLU A 19 7.594 -11.523 -5.719 1.00 55.16 C
156
+ ATOM 155 OE1 GLU A 19 6.812 -12.406 -6.125 1.00 55.16 O
157
+ ATOM 156 OE2 GLU A 19 7.984 -11.445 -4.531 1.00 55.16 O
158
+ ATOM 157 N LEU A 20 6.551 -6.059 -7.637 1.00 55.22 N
159
+ ATOM 158 CA LEU A 20 5.406 -5.223 -7.969 1.00 55.22 C
160
+ ATOM 159 C LEU A 20 5.559 -4.621 -9.359 1.00 55.22 C
161
+ ATOM 160 CB LEU A 20 5.238 -4.105 -6.934 1.00 55.22 C
162
+ ATOM 161 O LEU A 20 6.379 -3.727 -9.570 1.00 55.22 O
163
+ ATOM 162 CG LEU A 20 4.508 -4.480 -5.645 1.00 55.22 C
164
+ ATOM 163 CD1 LEU A 20 5.055 -3.676 -4.473 1.00 55.22 C
165
+ ATOM 164 CD2 LEU A 20 3.006 -4.262 -5.797 1.00 55.22 C
166
+ ATOM 165 N VAL A 21 5.867 -5.281 -10.305 1.00 57.94 N
167
+ ATOM 166 CA VAL A 21 6.215 -4.926 -11.680 1.00 57.94 C
168
+ ATOM 167 C VAL A 21 4.988 -4.367 -12.391 1.00 57.94 C
169
+ ATOM 168 CB VAL A 21 6.773 -6.141 -12.453 1.00 57.94 C
170
+ ATOM 169 O VAL A 21 5.109 -3.498 -13.258 1.00 57.94 O
171
+ ATOM 170 CG1 VAL A 21 8.266 -5.965 -12.727 1.00 57.94 C
172
+ ATOM 171 CG2 VAL A 21 6.520 -7.434 -11.680 1.00 57.94 C
173
+ ATOM 172 N ASP A 22 3.785 -4.523 -11.797 1.00 67.62 N
174
+ ATOM 173 CA ASP A 22 2.635 -4.012 -12.531 1.00 67.62 C
175
+ ATOM 174 C ASP A 22 1.563 -3.482 -11.586 1.00 67.62 C
176
+ ATOM 175 CB ASP A 22 2.045 -5.102 -13.430 1.00 67.62 C
177
+ ATOM 176 O ASP A 22 1.566 -3.809 -10.391 1.00 67.62 O
178
+ ATOM 177 CG ASP A 22 1.326 -6.188 -12.656 1.00 67.62 C
179
+ ATOM 178 OD1 ASP A 22 0.098 -6.078 -12.445 1.00 67.62 O
180
+ ATOM 179 OD2 ASP A 22 1.993 -7.160 -12.242 1.00 67.62 O
181
+ ATOM 180 N ALA A 23 0.831 -2.525 -12.031 1.00 66.44 N
182
+ ATOM 181 CA ALA A 23 -0.239 -1.829 -11.320 1.00 66.44 C
183
+ ATOM 182 C ALA A 23 -1.213 -2.820 -10.688 1.00 66.44 C
184
+ ATOM 183 CB ALA A 23 -0.981 -0.888 -12.266 1.00 66.44 C
185
+ ATOM 184 O ALA A 23 -1.680 -2.611 -9.570 1.00 66.44 O
186
+ ATOM 185 N GLY A 24 -1.419 -3.957 -11.352 1.00 70.25 N
187
+ ATOM 186 CA GLY A 24 -2.336 -4.953 -10.828 1.00 70.25 C
188
+ ATOM 187 C GLY A 24 -1.825 -5.633 -9.570 1.00 70.25 C
189
+ ATOM 188 O GLY A 24 -2.580 -5.832 -8.617 1.00 70.25 O
190
+ ATOM 189 N THR A 25 -0.514 -5.980 -9.562 1.00 72.25 N
191
+ ATOM 190 CA THR A 25 0.103 -6.625 -8.414 1.00 72.25 C
192
+ ATOM 191 C THR A 25 0.224 -5.648 -7.246 1.00 72.25 C
193
+ ATOM 192 CB THR A 25 1.494 -7.184 -8.766 1.00 72.25 C
194
+ ATOM 193 O THR A 25 0.028 -6.027 -6.090 1.00 72.25 O
195
+ ATOM 194 CG2 THR A 25 2.061 -8.016 -7.613 1.00 72.25 C
196
+ ATOM 195 OG1 THR A 25 1.390 -8.016 -9.930 1.00 72.25 O
197
+ ATOM 196 N ALA A 26 0.439 -4.383 -7.551 1.00 68.31 N
198
+ ATOM 197 CA ALA A 26 0.533 -3.336 -6.535 1.00 68.31 C
199
+ ATOM 198 C ALA A 26 -0.802 -3.143 -5.824 1.00 68.31 C
200
+ ATOM 199 CB ALA A 26 0.994 -2.023 -7.164 1.00 68.31 C
201
+ ATOM 200 O ALA A 26 -0.845 -3.000 -4.598 1.00 68.31 O
202
+ ATOM 201 N GLU A 27 -1.845 -3.193 -6.574 1.00 68.56 N
203
+ ATOM 202 CA GLU A 27 -3.182 -3.043 -6.012 1.00 68.56 C
204
+ ATOM 203 C GLU A 27 -3.504 -4.176 -5.043 1.00 68.56 C
205
+ ATOM 204 CB GLU A 27 -4.230 -2.988 -7.121 1.00 68.56 C
206
+ ATOM 205 O GLU A 27 -4.047 -3.941 -3.959 1.00 68.56 O
207
+ ATOM 206 CG GLU A 27 -5.629 -2.627 -6.633 1.00 68.56 C
208
+ ATOM 207 CD GLU A 27 -6.629 -2.443 -7.762 1.00 68.56 C
209
+ ATOM 208 OE1 GLU A 27 -7.844 -2.314 -7.480 1.00 68.56 O
210
+ ATOM 209 OE2 GLU A 27 -6.199 -2.428 -8.938 1.00 68.56 O
211
+ ATOM 210 N LYS A 28 -3.236 -5.426 -5.461 1.00 75.81 N
212
+ ATOM 211 CA LYS A 28 -3.506 -6.586 -4.617 1.00 75.81 C
213
+ ATOM 212 C LYS A 28 -2.727 -6.504 -3.307 1.00 75.81 C
214
+ ATOM 213 CB LYS A 28 -3.156 -7.879 -5.355 1.00 75.81 C
215
+ ATOM 214 O LYS A 28 -3.256 -6.836 -2.242 1.00 75.81 O
216
+ ATOM 215 CG LYS A 28 -4.168 -8.281 -6.418 1.00 75.81 C
217
+ ATOM 216 CD LYS A 28 -3.820 -9.625 -7.047 1.00 75.81 C
218
+ ATOM 217 CE LYS A 28 -4.809 -10.000 -8.141 1.00 75.81 C
219
+ ATOM 218 NZ LYS A 28 -4.449 -11.297 -8.789 1.00 75.81 N
220
+ ATOM 219 N TYR A 29 -1.485 -6.086 -3.393 1.00 72.75 N
221
+ ATOM 220 CA TYR A 29 -0.637 -5.969 -2.213 1.00 72.75 C
222
+ ATOM 221 C TYR A 29 -1.138 -4.863 -1.288 1.00 72.75 C
223
+ ATOM 222 CB TYR A 29 0.813 -5.691 -2.619 1.00 72.75 C
224
+ ATOM 223 O TYR A 29 -1.197 -5.047 -0.070 1.00 72.75 O
225
+ ATOM 224 CG TYR A 29 1.830 -6.176 -1.615 1.00 72.75 C
226
+ ATOM 225 CD1 TYR A 29 2.361 -5.316 -0.658 1.00 72.75 C
227
+ ATOM 226 CD2 TYR A 29 2.262 -7.500 -1.622 1.00 72.75 C
228
+ ATOM 227 CE1 TYR A 29 3.299 -5.762 0.268 1.00 72.75 C
229
+ ATOM 228 CE2 TYR A 29 3.199 -7.953 -0.701 1.00 72.75 C
230
+ ATOM 229 OH TYR A 29 4.641 -7.523 1.153 1.00 72.75 O
231
+ ATOM 230 CZ TYR A 29 3.711 -7.078 0.239 1.00 72.75 C
232
+ ATOM 231 N PHE A 30 -1.603 -3.887 -1.839 1.00 70.00 N
233
+ ATOM 232 CA PHE A 30 -2.109 -2.783 -1.031 1.00 70.00 C
234
+ ATOM 233 C PHE A 30 -3.406 -3.174 -0.332 1.00 70.00 C
235
+ ATOM 234 CB PHE A 30 -2.334 -1.539 -1.897 1.00 70.00 C
236
+ ATOM 235 O PHE A 30 -3.602 -2.861 0.844 1.00 70.00 O
237
+ ATOM 236 CG PHE A 30 -1.098 -0.703 -2.092 1.00 70.00 C
238
+ ATOM 237 CD1 PHE A 30 -0.658 0.155 -1.091 1.00 70.00 C
239
+ ATOM 238 CD2 PHE A 30 -0.375 -0.775 -3.275 1.00 70.00 C
240
+ ATOM 239 CE1 PHE A 30 0.486 0.930 -1.268 1.00 70.00 C
241
+ ATOM 240 CE2 PHE A 30 0.769 -0.004 -3.459 1.00 70.00 C
242
+ ATOM 241 CZ PHE A 30 1.197 0.848 -2.455 1.00 70.00 C
243
+ ATOM 242 N LYS A 31 -4.227 -3.857 -1.028 1.00 73.12 N
244
+ ATOM 243 CA LYS A 31 -5.473 -4.320 -0.426 1.00 73.12 C
245
+ ATOM 244 C LYS A 31 -5.203 -5.277 0.729 1.00 73.12 C
246
+ ATOM 245 CB LYS A 31 -6.359 -4.996 -1.474 1.00 73.12 C
247
+ ATOM 246 O LYS A 31 -5.926 -5.270 1.730 1.00 73.12 O
248
+ ATOM 247 CG LYS A 31 -7.133 -4.020 -2.352 1.00 73.12 C
249
+ ATOM 248 CD LYS A 31 -8.094 -4.750 -3.281 1.00 73.12 C
250
+ ATOM 249 CE LYS A 31 -8.852 -3.777 -4.176 1.00 73.12 C
251
+ ATOM 250 NZ LYS A 31 -9.766 -4.488 -5.117 1.00 73.12 N
252
+ ATOM 251 N LEU A 32 -4.137 -6.035 0.523 1.00 74.81 N
253
+ ATOM 252 CA LEU A 32 -3.758 -6.980 1.567 1.00 74.81 C
254
+ ATOM 253 C LEU A 32 -3.316 -6.246 2.830 1.00 74.81 C
255
+ ATOM 254 CB LEU A 32 -2.635 -7.898 1.078 1.00 74.81 C
256
+ ATOM 255 O LEU A 32 -3.727 -6.605 3.936 1.00 74.81 O
257
+ ATOM 256 CG LEU A 32 -2.352 -9.133 1.931 1.00 74.81 C
258
+ ATOM 257 CD1 LEU A 32 -3.180 -10.320 1.442 1.00 74.81 C
259
+ ATOM 258 CD2 LEU A 32 -0.864 -9.469 1.906 1.00 74.81 C
260
+ ATOM 259 N ILE A 33 -2.484 -5.230 2.646 1.00 72.88 N
261
+ ATOM 260 CA ILE A 33 -1.991 -4.426 3.760 1.00 72.88 C
262
+ ATOM 261 C ILE A 33 -3.143 -3.633 4.375 1.00 72.88 C
263
+ ATOM 262 CB ILE A 33 -0.863 -3.471 3.311 1.00 72.88 C
264
+ ATOM 263 O ILE A 33 -3.252 -3.535 5.598 1.00 72.88 O
265
+ ATOM 264 CG1 ILE A 33 0.337 -4.270 2.789 1.00 72.88 C
266
+ ATOM 265 CG2 ILE A 33 -0.448 -2.547 4.461 1.00 72.88 C
267
+ ATOM 266 CD1 ILE A 33 1.682 -3.602 3.043 1.00 72.88 C
268
+ ATOM 267 N ALA A 34 -3.938 -3.020 3.506 1.00 70.38 N
269
+ ATOM 268 CA ALA A 34 -5.086 -2.262 4.000 1.00 70.38 C
270
+ ATOM 269 C ALA A 34 -6.027 -3.154 4.805 1.00 70.38 C
271
+ ATOM 270 CB ALA A 34 -5.836 -1.614 2.838 1.00 70.38 C
272
+ ATOM 271 O ALA A 34 -6.516 -2.756 5.863 1.00 70.38 O
273
+ ATOM 272 N ASN A 35 -6.297 -4.355 4.262 1.00 75.12 N
274
+ ATOM 273 CA ASN A 35 -7.164 -5.297 4.969 1.00 75.12 C
275
+ ATOM 274 C ASN A 35 -6.562 -5.711 6.309 1.00 75.12 C
276
+ ATOM 275 CB ASN A 35 -7.434 -6.531 4.105 1.00 75.12 C
277
+ ATOM 276 O ASN A 35 -7.289 -5.891 7.289 1.00 75.12 O
278
+ ATOM 277 CG ASN A 35 -8.766 -6.457 3.385 1.00 75.12 C
279
+ ATOM 278 ND2 ASN A 35 -8.773 -6.828 2.109 1.00 75.12 N
280
+ ATOM 279 OD1 ASN A 35 -9.781 -6.070 3.971 1.00 75.12 O
281
+ ATOM 280 N ALA A 36 -5.254 -5.926 6.316 1.00 75.56 N
282
+ ATOM 281 CA ALA A 36 -4.566 -6.293 7.551 1.00 75.56 C
283
+ ATOM 282 C ALA A 36 -4.699 -5.191 8.602 1.00 75.56 C
284
+ ATOM 283 CB ALA A 36 -3.094 -6.586 7.277 1.00 75.56 C
285
+ ATOM 284 O ALA A 36 -4.770 -5.473 9.797 1.00 75.56 O
286
+ ATOM 285 N LYS A 37 -4.844 -3.990 8.078 1.00 71.56 N
287
+ ATOM 286 CA LYS A 37 -4.938 -2.863 9.000 1.00 71.56 C
288
+ ATOM 287 C LYS A 37 -6.391 -2.447 9.219 1.00 71.56 C
289
+ ATOM 288 CB LYS A 37 -4.121 -1.676 8.484 1.00 71.56 C
290
+ ATOM 289 O LYS A 37 -6.664 -1.477 9.922 1.00 71.56 O
291
+ ATOM 290 CG LYS A 37 -2.633 -1.954 8.359 1.00 71.56 C
292
+ ATOM 291 CD LYS A 37 -1.937 -1.887 9.719 1.00 71.56 C
293
+ ATOM 292 CE LYS A 37 -0.426 -2.020 9.578 1.00 71.56 C
294
+ ATOM 293 NZ LYS A 37 0.236 -2.227 10.898 1.00 71.56 N
295
+ ATOM 294 N THR A 38 -7.277 -3.225 8.625 1.00 69.88 N
296
+ ATOM 295 CA THR A 38 -8.719 -3.043 8.766 1.00 69.88 C
297
+ ATOM 296 C THR A 38 -9.156 -1.709 8.172 1.00 69.88 C
298
+ ATOM 297 CB THR A 38 -9.148 -3.111 10.242 1.00 69.88 C
299
+ ATOM 298 O THR A 38 -10.086 -1.073 8.672 1.00 69.88 O
300
+ ATOM 299 CG2 THR A 38 -9.781 -4.461 10.570 1.00 69.88 C
301
+ ATOM 300 OG1 THR A 38 -7.996 -2.922 11.078 1.00 69.88 O
302
+ ATOM 301 N VAL A 39 -8.414 -1.294 7.176 1.00 66.00 N
303
+ ATOM 302 CA VAL A 39 -8.766 -0.064 6.473 1.00 66.00 C
304
+ ATOM 303 C VAL A 39 -9.609 -0.392 5.242 1.00 66.00 C
305
+ ATOM 304 CB VAL A 39 -7.504 0.731 6.059 1.00 66.00 C
306
+ ATOM 305 O VAL A 39 -9.273 -1.300 4.477 1.00 66.00 O
307
+ ATOM 306 CG1 VAL A 39 -7.895 2.047 5.387 1.00 66.00 C
308
+ ATOM 307 CG2 VAL A 39 -6.617 0.990 7.273 1.00 66.00 C
309
+ ATOM 308 N GLU A 40 -10.875 0.055 5.230 1.00 62.44 N
310
+ ATOM 309 CA GLU A 40 -11.781 -0.053 4.094 1.00 62.44 C
311
+ ATOM 310 C GLU A 40 -11.875 1.266 3.330 1.00 62.44 C
312
+ ATOM 311 CB GLU A 40 -13.180 -0.487 4.559 1.00 62.44 C
313
+ ATOM 312 O GLU A 40 -11.930 2.338 3.936 1.00 62.44 O
314
+ ATOM 313 CG GLU A 40 -13.297 -1.978 4.836 1.00 62.44 C
315
+ ATOM 314 CD GLU A 40 -14.727 -2.490 4.766 1.00 62.44 C
316
+ ATOM 315 OE1 GLU A 40 -14.945 -3.625 4.281 1.00 62.44 O
317
+ ATOM 316 OE2 GLU A 40 -15.641 -1.750 5.195 1.00 62.44 O
318
+ ATOM 317 N GLY A 41 -11.492 1.321 2.014 1.00 60.12 N
319
+ ATOM 318 CA GLY A 41 -11.680 2.562 1.282 1.00 60.12 C
320
+ ATOM 319 C GLY A 41 -11.328 2.447 -0.190 1.00 60.12 C
321
+ ATOM 320 O GLY A 41 -11.172 1.340 -0.711 1.00 60.12 O
322
+ ATOM 321 N VAL A 42 -11.734 3.486 -0.941 1.00 59.44 N
323
+ ATOM 322 CA VAL A 42 -11.438 3.629 -2.361 1.00 59.44 C
324
+ ATOM 323 C VAL A 42 -9.945 3.889 -2.549 1.00 59.44 C
325
+ ATOM 324 CB VAL A 42 -12.258 4.766 -3.006 1.00 59.44 C
326
+ ATOM 325 O VAL A 42 -9.352 4.711 -1.844 1.00 59.44 O
327
+ ATOM 326 CG1 VAL A 42 -11.930 4.895 -4.492 1.00 59.44 C
328
+ ATOM 327 CG2 VAL A 42 -13.750 4.523 -2.803 1.00 59.44 C
329
+ ATOM 328 N TRP A 43 -9.328 3.105 -3.512 1.00 59.59 N
330
+ ATOM 329 CA TRP A 43 -7.883 3.027 -3.721 1.00 59.59 C
331
+ ATOM 330 C TRP A 43 -7.469 3.812 -4.961 1.00 59.59 C
332
+ ATOM 331 CB TRP A 43 -7.438 1.569 -3.850 1.00 59.59 C
333
+ ATOM 332 O TRP A 43 -8.125 3.730 -6.000 1.00 59.59 O
334
+ ATOM 333 CG TRP A 43 -7.930 0.681 -2.746 1.00 59.59 C
335
+ ATOM 334 CD1 TRP A 43 -9.195 0.184 -2.590 1.00 59.59 C
336
+ ATOM 335 CD2 TRP A 43 -7.164 0.189 -1.642 1.00 59.59 C
337
+ ATOM 336 CE2 TRP A 43 -8.031 -0.603 -0.854 1.00 59.59 C
338
+ ATOM 337 CE3 TRP A 43 -5.832 0.339 -1.240 1.00 59.59 C
339
+ ATOM 338 NE1 TRP A 43 -9.258 -0.589 -1.453 1.00 59.59 N
340
+ ATOM 339 CH2 TRP A 43 -6.293 -1.078 0.682 1.00 59.59 C
341
+ ATOM 340 CZ2 TRP A 43 -7.602 -1.241 0.313 1.00 59.59 C
342
+ ATOM 341 CZ3 TRP A 43 -5.406 -0.298 -0.080 1.00 59.59 C
343
+ ATOM 342 N THR A 44 -6.566 4.832 -4.750 1.00 59.88 N
344
+ ATOM 343 CA THR A 44 -6.016 5.469 -5.941 1.00 59.88 C
345
+ ATOM 344 C THR A 44 -4.504 5.273 -6.008 1.00 59.88 C
346
+ ATOM 345 CB THR A 44 -6.344 6.973 -5.973 1.00 59.88 C
347
+ ATOM 346 O THR A 44 -3.807 5.434 -5.000 1.00 59.88 O
348
+ ATOM 347 CG2 THR A 44 -6.578 7.453 -7.402 1.00 59.88 C
349
+ ATOM 348 OG1 THR A 44 -7.527 7.215 -5.199 1.00 59.88 O
350
+ ATOM 349 N LEU A 45 -4.051 4.609 -7.051 1.00 56.16 N
351
+ ATOM 350 CA LEU A 45 -2.621 4.441 -7.293 1.00 56.16 C
352
+ ATOM 351 C LEU A 45 -2.029 5.691 -7.934 1.00 56.16 C
353
+ ATOM 352 CB LEU A 45 -2.369 3.229 -8.188 1.00 56.16 C
354
+ ATOM 353 O LEU A 45 -2.535 6.176 -8.945 1.00 56.16 O
355
+ ATOM 354 CG LEU A 45 -0.904 2.873 -8.453 1.00 56.16 C
356
+ ATOM 355 CD1 LEU A 45 -0.342 2.047 -7.305 1.00 56.16 C
357
+ ATOM 356 CD2 LEU A 45 -0.766 2.123 -9.773 1.00 56.16 C
358
+ ATOM 357 N LYS A 46 -1.163 6.328 -7.059 1.00 60.34 N
359
+ ATOM 358 CA LYS A 46 -0.382 7.352 -7.750 1.00 60.34 C
360
+ ATOM 359 C LYS A 46 0.967 6.801 -8.203 1.00 60.34 C
361
+ ATOM 360 CB LYS A 46 -0.176 8.562 -6.844 1.00 60.34 C
362
+ ATOM 361 O LYS A 46 1.781 6.379 -7.375 1.00 60.34 O
363
+ ATOM 362 CG LYS A 46 -1.247 9.633 -6.992 1.00 60.34 C
364
+ ATOM 363 CD LYS A 46 -0.923 10.867 -6.160 1.00 60.34 C
365
+ ATOM 364 CE LYS A 46 -2.043 11.898 -6.227 1.00 60.34 C
366
+ ATOM 365 NZ LYS A 46 -1.693 13.148 -5.480 1.00 60.34 N
367
+ ATOM 366 N ASP A 47 1.147 6.559 -9.477 1.00 55.34 N
368
+ ATOM 367 CA ASP A 47 2.271 5.898 -10.141 1.00 55.34 C
369
+ ATOM 368 C ASP A 47 3.578 6.645 -9.867 1.00 55.34 C
370
+ ATOM 369 CB ASP A 47 2.025 5.797 -11.641 1.00 55.34 C
371
+ ATOM 370 O ASP A 47 4.645 6.027 -9.781 1.00 55.34 O
372
+ ATOM 371 CG ASP A 47 2.820 4.684 -12.297 1.00 55.34 C
373
+ ATOM 372 OD1 ASP A 47 3.221 3.727 -11.602 1.00 55.34 O
374
+ ATOM 373 OD2 ASP A 47 3.049 4.762 -13.523 1.00 55.34 O
375
+ ATOM 374 N GLU A 48 3.502 7.941 -9.680 1.00 58.31 N
376
+ ATOM 375 CA GLU A 48 4.695 8.781 -9.672 1.00 58.31 C
377
+ ATOM 376 C GLU A 48 5.484 8.609 -8.383 1.00 58.31 C
378
+ ATOM 377 CB GLU A 48 4.316 10.250 -9.859 1.00 58.31 C
379
+ ATOM 378 O GLU A 48 6.719 8.562 -8.398 1.00 58.31 O
380
+ ATOM 379 CG GLU A 48 3.926 10.609 -11.289 1.00 58.31 C
381
+ ATOM 380 CD GLU A 48 3.646 12.094 -11.484 1.00 58.31 C
382
+ ATOM 381 OE1 GLU A 48 3.795 12.594 -12.625 1.00 58.31 O
383
+ ATOM 382 OE2 GLU A 48 3.275 12.758 -10.492 1.00 58.31 O
384
+ ATOM 383 N ILE A 49 4.859 8.211 -7.289 1.00 55.03 N
385
+ ATOM 384 CA ILE A 49 5.523 7.980 -6.012 1.00 55.03 C
386
+ ATOM 385 C ILE A 49 5.035 6.668 -5.402 1.00 55.03 C
387
+ ATOM 386 CB ILE A 49 5.281 9.148 -5.031 1.00 55.03 C
388
+ ATOM 387 O ILE A 49 5.500 6.262 -4.336 1.00 55.03 O
389
+ ATOM 388 CG1 ILE A 49 3.822 9.617 -5.109 1.00 55.03 C
390
+ ATOM 389 CG2 ILE A 49 6.242 10.305 -5.324 1.00 55.03 C
391
+ ATOM 390 CD1 ILE A 49 3.445 10.641 -4.051 1.00 55.03 C
392
+ ATOM 391 N LYS A 50 4.328 5.902 -6.262 1.00 54.94 N
393
+ ATOM 392 CA LYS A 50 3.740 4.637 -5.832 1.00 54.94 C
394
+ ATOM 393 C LYS A 50 3.057 4.781 -4.477 1.00 54.94 C
395
+ ATOM 394 CB LYS A 50 4.809 3.543 -5.766 1.00 54.94 C
396
+ ATOM 395 O LYS A 50 3.418 4.098 -3.516 1.00 54.94 O
397
+ ATOM 396 CG LYS A 50 5.480 3.254 -7.102 1.00 54.94 C
398
+ ATOM 397 CD LYS A 50 5.738 1.764 -7.285 1.00 54.94 C
399
+ ATOM 398 CE LYS A 50 6.445 1.477 -8.602 1.00 54.94 C
400
+ ATOM 399 NZ LYS A 50 6.559 0.010 -8.859 1.00 54.94 N
401
+ ATOM 400 N THR A 51 2.375 5.910 -4.258 1.00 51.03 N
402
+ ATOM 401 CA THR A 51 1.633 6.199 -3.035 1.00 51.03 C
403
+ ATOM 402 C THR A 51 0.164 5.816 -3.189 1.00 51.03 C
404
+ ATOM 403 CB THR A 51 1.737 7.691 -2.658 1.00 51.03 C
405
+ ATOM 404 O THR A 51 -0.396 5.914 -4.281 1.00 51.03 O
406
+ ATOM 405 CG2 THR A 51 1.943 7.863 -1.156 1.00 51.03 C
407
+ ATOM 406 OG1 THR A 51 2.846 8.273 -3.352 1.00 51.03 O
408
+ ATOM 407 N PHE A 52 -0.388 4.953 -2.150 1.00 50.16 N
409
+ ATOM 408 CA PHE A 52 -1.779 4.523 -2.084 1.00 50.16 C
410
+ ATOM 409 C PHE A 52 -2.541 5.316 -1.030 1.00 50.16 C
411
+ ATOM 410 CB PHE A 52 -1.865 3.023 -1.779 1.00 50.16 C
412
+ ATOM 411 O PHE A 52 -2.051 5.504 0.085 1.00 50.16 O
413
+ ATOM 412 CG PHE A 52 -2.660 2.242 -2.791 1.00 50.16 C
414
+ ATOM 413 CD1 PHE A 52 -4.004 1.958 -2.570 1.00 50.16 C
415
+ ATOM 414 CD2 PHE A 52 -2.066 1.793 -3.963 1.00 50.16 C
416
+ ATOM 415 CE1 PHE A 52 -4.742 1.235 -3.504 1.00 50.16 C
417
+ ATOM 416 CE2 PHE A 52 -2.797 1.070 -4.898 1.00 50.16 C
418
+ ATOM 417 CZ PHE A 52 -4.133 0.792 -4.668 1.00 50.16 C
419
+ ATOM 418 N THR A 53 -3.551 6.000 -1.441 1.00 54.81 N
420
+ ATOM 419 CA THR A 53 -4.375 6.738 -0.493 1.00 54.81 C
421
+ ATOM 420 C THR A 53 -5.746 6.082 -0.340 1.00 54.81 C
422
+ ATOM 421 CB THR A 53 -4.551 8.203 -0.930 1.00 54.81 C
423
+ ATOM 422 O THR A 53 -6.348 5.656 -1.326 1.00 54.81 O
424
+ ATOM 423 CG2 THR A 53 -5.008 9.078 0.237 1.00 54.81 C
425
+ ATOM 424 OG1 THR A 53 -3.303 8.703 -1.424 1.00 54.81 O
426
+ ATOM 425 N VAL A 54 -6.090 5.734 0.852 1.00 49.19 N
427
+ ATOM 426 CA VAL A 54 -7.422 5.203 1.131 1.00 49.19 C
428
+ ATOM 427 C VAL A 54 -8.273 6.273 1.806 1.00 49.19 C
429
+ ATOM 428 CB VAL A 54 -7.352 3.939 2.016 1.00 49.19 C
430
+ ATOM 429 O VAL A 54 -7.836 6.910 2.768 1.00 49.19 O
431
+ ATOM 430 CG1 VAL A 54 -8.750 3.541 2.496 1.00 49.19 C
432
+ ATOM 431 CG2 VAL A 54 -6.699 2.787 1.254 1.00 49.19 C
433
+ ATOM 432 N THR A 55 -9.383 6.605 1.125 1.00 51.41 N
434
+ ATOM 433 CA THR A 55 -10.336 7.535 1.723 1.00 51.41 C
435
+ ATOM 434 C THR A 55 -11.648 6.832 2.043 1.00 51.41 C
436
+ ATOM 435 CB THR A 55 -10.602 8.734 0.792 1.00 51.41 C
437
+ ATOM 436 O THR A 55 -12.141 6.023 1.251 1.00 51.41 O
438
+ ATOM 437 CG2 THR A 55 -11.203 9.906 1.562 1.00 51.41 C
439
+ ATOM 438 OG1 THR A 55 -9.367 9.156 0.196 1.00 51.41 O
440
+ ATOM 439 N GLU A 56 -12.078 6.566 3.312 1.00 48.72 N
441
+ ATOM 440 CA GLU A 56 -13.461 6.141 3.514 1.00 48.72 C
442
+ ATOM 441 C GLU A 56 -14.438 7.230 3.090 1.00 48.72 C
443
+ ATOM 442 CB GLU A 56 -13.695 5.762 4.977 1.00 48.72 C
444
+ ATOM 443 O GLU A 56 -14.195 8.414 3.320 1.00 48.72 O
445
+ ATOM 444 CG GLU A 56 -14.477 4.465 5.156 1.00 48.72 C
446
+ ATOM 445 CD GLU A 56 -14.797 4.156 6.609 1.00 48.72 C
447
+ ATOM 446 OE1 GLU A 56 -15.961 4.363 7.035 1.00 48.72 O
448
+ ATOM 447 OE2 GLU A 56 -13.883 3.701 7.332 1.00 48.72 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_016_alphafold2_ptm_model_5_seed_000_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_016_alphafold2_ptm_model_5_seed_000.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 59.41285714285715,
6
+ "mean_plddt_core": 64.37454545454545,
7
+ "mean_plddt_switch_3A": 62.081500000000005,
8
+ "mean_plddt_switch_2A": 61.90190476190477,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.10184772129021,
12
+ "rmsd_switch_3A": 9.706634221850656,
13
+ "rmsd_switch_2A": 9.971572116665472,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39986,
18
+ "tmalign_tm2": 0.39986,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.8784308992224847,
25
+ "rmsd_switch_3A": 6.132533024455972,
26
+ "rmsd_switch_2A": 6.014278758015505,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.48294,
31
+ "tmalign_tm2": 0.48294,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_017_alphafold2_ptm_model_3_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -4.297 14.727 13.031 1.00 47.81 N
3
+ ATOM 2 CA THR A 1 -3.363 13.688 13.453 1.00 47.81 C
4
+ ATOM 3 C THR A 1 -2.807 12.938 12.250 1.00 47.81 C
5
+ ATOM 4 CB THR A 1 -4.035 12.695 14.414 1.00 47.81 C
6
+ ATOM 5 O THR A 1 -3.553 12.586 11.328 1.00 47.81 O
7
+ ATOM 6 CG2 THR A 1 -3.021 12.086 15.383 1.00 47.81 C
8
+ ATOM 7 OG1 THR A 1 -5.047 13.375 15.172 1.00 47.81 O
9
+ ATOM 8 N THR A 2 -1.679 13.188 11.711 1.00 45.09 N
10
+ ATOM 9 CA THR A 2 -0.996 12.539 10.602 1.00 45.09 C
11
+ ATOM 10 C THR A 2 -0.464 11.172 11.016 1.00 45.09 C
12
+ ATOM 11 CB THR A 2 0.164 13.406 10.070 1.00 45.09 C
13
+ ATOM 12 O THR A 2 0.158 11.031 12.070 1.00 45.09 O
14
+ ATOM 13 CG2 THR A 2 0.685 12.883 8.742 1.00 45.09 C
15
+ ATOM 14 OG1 THR A 2 -0.295 14.750 9.898 1.00 45.09 O
16
+ ATOM 15 N TYR A 3 -1.104 10.141 10.617 1.00 43.72 N
17
+ ATOM 16 CA TYR A 3 -0.638 8.797 10.938 1.00 43.72 C
18
+ ATOM 17 C TYR A 3 0.290 8.266 9.852 1.00 43.72 C
19
+ ATOM 18 CB TYR A 3 -1.824 7.848 11.125 1.00 43.72 C
20
+ ATOM 19 O TYR A 3 0.138 8.609 8.680 1.00 43.72 O
21
+ ATOM 20 CG TYR A 3 -2.738 8.227 12.266 1.00 43.72 C
22
+ ATOM 21 CD1 TYR A 3 -2.512 7.750 13.555 1.00 43.72 C
23
+ ATOM 22 CD2 TYR A 3 -3.828 9.062 12.055 1.00 43.72 C
24
+ ATOM 23 CE1 TYR A 3 -3.352 8.094 14.602 1.00 43.72 C
25
+ ATOM 24 CE2 TYR A 3 -4.676 9.414 13.102 1.00 43.72 C
26
+ ATOM 25 OH TYR A 3 -5.266 9.273 15.406 1.00 43.72 O
27
+ ATOM 26 CZ TYR A 3 -4.430 8.930 14.367 1.00 43.72 C
28
+ ATOM 27 N LYS A 4 1.467 7.930 10.312 1.00 49.50 N
29
+ ATOM 28 CA LYS A 4 2.412 7.188 9.484 1.00 49.50 C
30
+ ATOM 29 C LYS A 4 2.201 5.684 9.617 1.00 49.50 C
31
+ ATOM 30 CB LYS A 4 3.852 7.551 9.859 1.00 49.50 C
32
+ ATOM 31 O LYS A 4 2.105 5.160 10.727 1.00 49.50 O
33
+ ATOM 32 CG LYS A 4 4.891 7.062 8.859 1.00 49.50 C
34
+ ATOM 33 CD LYS A 4 6.289 7.535 9.234 1.00 49.50 C
35
+ ATOM 34 CE LYS A 4 7.340 7.000 8.266 1.00 49.50 C
36
+ ATOM 35 NZ LYS A 4 8.711 7.469 8.625 1.00 49.50 N
37
+ ATOM 36 N LEU A 5 1.604 5.094 8.578 1.00 55.94 N
38
+ ATOM 37 CA LEU A 5 1.497 3.639 8.570 1.00 55.94 C
39
+ ATOM 38 C LEU A 5 2.709 3.008 7.895 1.00 55.94 C
40
+ ATOM 39 CB LEU A 5 0.214 3.199 7.863 1.00 55.94 C
41
+ ATOM 40 O LEU A 5 3.012 3.320 6.742 1.00 55.94 O
42
+ ATOM 41 CG LEU A 5 -0.104 1.703 7.902 1.00 55.94 C
43
+ ATOM 42 CD1 LEU A 5 -0.424 1.268 9.328 1.00 55.94 C
44
+ ATOM 43 CD2 LEU A 5 -1.262 1.378 6.965 1.00 55.94 C
45
+ ATOM 44 N ILE A 6 3.631 2.525 8.695 1.00 57.12 N
46
+ ATOM 45 CA ILE A 6 4.805 1.800 8.219 1.00 57.12 C
47
+ ATOM 46 C ILE A 6 4.512 0.302 8.203 1.00 57.12 C
48
+ ATOM 47 CB ILE A 6 6.043 2.092 9.094 1.00 57.12 C
49
+ ATOM 48 O ILE A 6 4.160 -0.283 9.227 1.00 57.12 O
50
+ ATOM 49 CG1 ILE A 6 6.328 3.598 9.133 1.00 57.12 C
51
+ ATOM 50 CG2 ILE A 6 7.262 1.317 8.586 1.00 57.12 C
52
+ ATOM 51 CD1 ILE A 6 7.426 3.994 10.109 1.00 57.12 C
53
+ ATOM 52 N LEU A 7 4.164 -0.158 7.035 1.00 56.59 N
54
+ ATOM 53 CA LEU A 7 3.971 -1.601 6.945 1.00 56.59 C
55
+ ATOM 54 C LEU A 7 5.297 -2.314 6.715 1.00 56.59 C
56
+ ATOM 55 CB LEU A 7 2.994 -1.938 5.812 1.00 56.59 C
57
+ ATOM 56 O LEU A 7 6.066 -1.933 5.828 1.00 56.59 O
58
+ ATOM 57 CG LEU A 7 1.539 -1.518 6.027 1.00 56.59 C
59
+ ATOM 58 CD1 LEU A 7 0.793 -1.496 4.695 1.00 56.59 C
60
+ ATOM 59 CD2 LEU A 7 0.851 -2.453 7.016 1.00 56.59 C
61
+ ATOM 60 N ASN A 8 5.855 -2.877 7.734 1.00 53.25 N
62
+ ATOM 61 CA ASN A 8 7.012 -3.756 7.598 1.00 53.25 C
63
+ ATOM 62 C ASN A 8 6.645 -5.062 6.898 1.00 53.25 C
64
+ ATOM 63 CB ASN A 8 7.637 -4.043 8.961 1.00 53.25 C
65
+ ATOM 64 O ASN A 8 5.895 -5.871 7.441 1.00 53.25 O
66
+ ATOM 65 CG ASN A 8 9.031 -4.617 8.859 1.00 53.25 C
67
+ ATOM 66 ND2 ASN A 8 9.859 -4.363 9.875 1.00 53.25 N
68
+ ATOM 67 OD1 ASN A 8 9.375 -5.281 7.879 1.00 53.25 O
69
+ ATOM 68 N LEU A 9 6.723 -5.051 5.629 1.00 48.72 N
70
+ ATOM 69 CA LEU A 9 6.402 -6.203 4.793 1.00 48.72 C
71
+ ATOM 70 C LEU A 9 7.125 -7.449 5.289 1.00 48.72 C
72
+ ATOM 71 CB LEU A 9 6.777 -5.930 3.334 1.00 48.72 C
73
+ ATOM 72 O LEU A 9 6.773 -8.570 4.910 1.00 48.72 O
74
+ ATOM 73 CG LEU A 9 5.984 -4.832 2.625 1.00 48.72 C
75
+ ATOM 74 CD1 LEU A 9 6.637 -4.480 1.292 1.00 48.72 C
76
+ ATOM 75 CD2 LEU A 9 4.535 -5.266 2.418 1.00 48.72 C
77
+ ATOM 76 N LYS A 10 8.141 -7.262 6.125 1.00 53.53 N
78
+ ATOM 77 CA LYS A 10 8.727 -8.492 6.645 1.00 53.53 C
79
+ ATOM 78 C LYS A 10 7.723 -9.266 7.496 1.00 53.53 C
80
+ ATOM 79 CB LYS A 10 9.977 -8.188 7.469 1.00 53.53 C
81
+ ATOM 80 O LYS A 10 7.734 -10.500 7.520 1.00 53.53 O
82
+ ATOM 81 CG LYS A 10 11.273 -8.281 6.676 1.00 53.53 C
83
+ ATOM 82 CD LYS A 10 12.492 -8.180 7.586 1.00 53.53 C
84
+ ATOM 83 CE LYS A 10 13.789 -8.227 6.793 1.00 53.53 C
85
+ ATOM 84 NZ LYS A 10 14.992 -8.172 7.684 1.00 53.53 N
86
+ ATOM 85 N GLN A 11 6.668 -8.523 8.039 1.00 50.78 N
87
+ ATOM 86 CA GLN A 11 5.688 -9.195 8.891 1.00 50.78 C
88
+ ATOM 87 C GLN A 11 4.426 -9.547 8.102 1.00 50.78 C
89
+ ATOM 88 CB GLN A 11 5.328 -8.312 10.086 1.00 50.78 C
90
+ ATOM 89 O GLN A 11 3.557 -10.258 8.602 1.00 50.78 O
91
+ ATOM 90 CG GLN A 11 6.434 -8.219 11.133 1.00 50.78 C
92
+ ATOM 91 CD GLN A 11 5.953 -7.617 12.438 1.00 50.78 C
93
+ ATOM 92 NE2 GLN A 11 6.672 -7.898 13.523 1.00 50.78 N
94
+ ATOM 93 OE1 GLN A 11 4.941 -6.910 12.477 1.00 50.78 O
95
+ ATOM 94 N ALA A 12 4.215 -8.938 6.883 1.00 52.16 N
96
+ ATOM 95 CA ALA A 12 3.064 -9.203 6.023 1.00 52.16 C
97
+ ATOM 96 C ALA A 12 3.135 -10.609 5.426 1.00 52.16 C
98
+ ATOM 97 CB ALA A 12 2.980 -8.156 4.910 1.00 52.16 C
99
+ ATOM 98 O ALA A 12 4.219 -11.094 5.098 1.00 52.16 O
100
+ ATOM 99 N LYS A 13 2.992 -11.547 6.320 1.00 51.06 N
101
+ ATOM 100 CA LYS A 13 2.877 -12.977 6.039 1.00 51.06 C
102
+ ATOM 101 C LYS A 13 3.717 -13.367 4.828 1.00 51.06 C
103
+ ATOM 102 CB LYS A 13 1.415 -13.367 5.812 1.00 51.06 C
104
+ ATOM 103 O LYS A 13 3.682 -12.695 3.797 1.00 51.06 O
105
+ ATOM 104 CG LYS A 13 0.649 -13.672 7.090 1.00 51.06 C
106
+ ATOM 105 CD LYS A 13 -0.703 -14.305 6.793 1.00 51.06 C
107
+ ATOM 106 CE LYS A 13 -1.497 -14.555 8.070 1.00 51.06 C
108
+ ATOM 107 NZ LYS A 13 -2.820 -15.188 7.785 1.00 51.06 N
109
+ ATOM 108 N GLU A 14 5.008 -13.508 5.043 1.00 48.28 N
110
+ ATOM 109 CA GLU A 14 5.922 -14.125 4.086 1.00 48.28 C
111
+ ATOM 110 C GLU A 14 5.184 -14.586 2.834 1.00 48.28 C
112
+ ATOM 111 CB GLU A 14 6.652 -15.312 4.730 1.00 48.28 C
113
+ ATOM 112 O GLU A 14 5.715 -14.500 1.726 1.00 48.28 O
114
+ ATOM 113 CG GLU A 14 8.086 -15.000 5.137 1.00 48.28 C
115
+ ATOM 114 CD GLU A 14 8.820 -16.203 5.703 1.00 48.28 C
116
+ ATOM 115 OE1 GLU A 14 10.023 -16.078 6.035 1.00 48.28 O
117
+ ATOM 116 OE2 GLU A 14 8.195 -17.281 5.812 1.00 48.28 O
118
+ ATOM 117 N GLU A 15 3.820 -14.883 3.059 1.00 48.62 N
119
+ ATOM 118 CA GLU A 15 3.113 -15.414 1.896 1.00 48.62 C
120
+ ATOM 119 C GLU A 15 2.676 -14.297 0.957 1.00 48.62 C
121
+ ATOM 120 CB GLU A 15 1.898 -16.234 2.336 1.00 48.62 C
122
+ ATOM 121 O GLU A 15 2.686 -14.461 -0.264 1.00 48.62 O
123
+ ATOM 122 CG GLU A 15 2.094 -17.734 2.209 1.00 48.62 C
124
+ ATOM 123 CD GLU A 15 1.004 -18.547 2.896 1.00 48.62 C
125
+ ATOM 124 OE1 GLU A 15 0.924 -19.781 2.668 1.00 48.62 O
126
+ ATOM 125 OE2 GLU A 15 0.222 -17.953 3.666 1.00 48.62 O
127
+ ATOM 126 N ALA A 16 2.486 -13.141 1.557 1.00 54.12 N
128
+ ATOM 127 CA ALA A 16 2.010 -12.031 0.736 1.00 54.12 C
129
+ ATOM 128 C ALA A 16 3.172 -11.305 0.064 1.00 54.12 C
130
+ ATOM 129 CB ALA A 16 1.195 -11.055 1.582 1.00 54.12 C
131
+ ATOM 130 O ALA A 16 3.039 -10.820 -1.061 1.00 54.12 O
132
+ ATOM 131 N ILE A 17 4.488 -11.484 0.704 1.00 49.00 N
133
+ ATOM 132 CA ILE A 17 5.656 -10.789 0.165 1.00 49.00 C
134
+ ATOM 133 C ILE A 17 6.230 -11.586 -1.005 1.00 49.00 C
135
+ ATOM 134 CB ILE A 17 6.738 -10.578 1.250 1.00 49.00 C
136
+ ATOM 135 O ILE A 17 6.758 -11.008 -1.959 1.00 49.00 O
137
+ ATOM 136 CG1 ILE A 17 6.168 -9.758 2.416 1.00 49.00 C
138
+ ATOM 137 CG2 ILE A 17 7.973 -9.898 0.654 1.00 49.00 C
139
+ ATOM 138 CD1 ILE A 17 7.145 -9.562 3.566 1.00 49.00 C
140
+ ATOM 139 N LYS A 18 5.980 -12.953 -1.021 1.00 51.53 N
141
+ ATOM 140 CA LYS A 18 6.512 -13.727 -2.139 1.00 51.53 C
142
+ ATOM 141 C LYS A 18 5.812 -13.359 -3.443 1.00 51.53 C
143
+ ATOM 142 CB LYS A 18 6.367 -15.227 -1.869 1.00 51.53 C
144
+ ATOM 143 O LYS A 18 6.434 -13.367 -4.508 1.00 51.53 O
145
+ ATOM 144 CG LYS A 18 7.664 -16.016 -2.016 1.00 51.53 C
146
+ ATOM 145 CD LYS A 18 7.465 -17.484 -1.715 1.00 51.53 C
147
+ ATOM 146 CE LYS A 18 8.773 -18.266 -1.795 1.00 51.53 C
148
+ ATOM 147 NZ LYS A 18 8.578 -19.719 -1.532 1.00 51.53 N
149
+ ATOM 148 N GLU A 19 4.684 -12.648 -3.289 1.00 51.75 N
150
+ ATOM 149 CA GLU A 19 3.949 -12.336 -4.508 1.00 51.75 C
151
+ ATOM 150 C GLU A 19 4.176 -10.883 -4.930 1.00 51.75 C
152
+ ATOM 151 CB GLU A 19 2.453 -12.594 -4.324 1.00 51.75 C
153
+ ATOM 152 O GLU A 19 3.900 -10.508 -6.070 1.00 51.75 O
154
+ ATOM 153 CG GLU A 19 2.062 -14.062 -4.484 1.00 51.75 C
155
+ ATOM 154 CD GLU A 19 0.585 -14.258 -4.781 1.00 51.75 C
156
+ ATOM 155 OE1 GLU A 19 0.231 -15.242 -5.473 1.00 51.75 O
157
+ ATOM 156 OE2 GLU A 19 -0.226 -13.422 -4.324 1.00 51.75 O
158
+ ATOM 157 N LEU A 20 4.949 -10.180 -4.043 1.00 52.94 N
159
+ ATOM 158 CA LEU A 20 5.109 -8.789 -4.453 1.00 52.94 C
160
+ ATOM 159 C LEU A 20 6.324 -8.617 -5.355 1.00 52.94 C
161
+ ATOM 160 CB LEU A 20 5.238 -7.883 -3.225 1.00 52.94 C
162
+ ATOM 161 O LEU A 20 7.461 -8.625 -4.875 1.00 52.94 O
163
+ ATOM 162 CG LEU A 20 3.934 -7.418 -2.578 1.00 52.94 C
164
+ ATOM 163 CD1 LEU A 20 4.121 -7.230 -1.077 1.00 52.94 C
165
+ ATOM 164 CD2 LEU A 20 3.441 -6.129 -3.229 1.00 52.94 C
166
+ ATOM 165 N VAL A 21 6.469 -9.469 -6.297 1.00 55.53 N
167
+ ATOM 166 CA VAL A 21 7.473 -9.688 -7.332 1.00 55.53 C
168
+ ATOM 167 C VAL A 21 7.781 -8.367 -8.039 1.00 55.53 C
169
+ ATOM 168 CB VAL A 21 7.012 -10.750 -8.359 1.00 55.53 C
170
+ ATOM 169 O VAL A 21 8.938 -8.070 -8.320 1.00 55.53 O
171
+ ATOM 170 CG1 VAL A 21 8.133 -11.078 -9.336 1.00 55.53 C
172
+ ATOM 171 CG2 VAL A 21 6.527 -12.008 -7.645 1.00 55.53 C
173
+ ATOM 172 N ASP A 22 6.871 -7.387 -7.918 1.00 65.25 N
174
+ ATOM 173 CA ASP A 22 7.137 -6.148 -8.641 1.00 65.25 C
175
+ ATOM 174 C ASP A 22 6.391 -4.973 -8.016 1.00 65.25 C
176
+ ATOM 175 CB ASP A 22 6.750 -6.293 -10.117 1.00 65.25 C
177
+ ATOM 176 O ASP A 22 5.445 -5.172 -7.250 1.00 65.25 O
178
+ ATOM 177 CG ASP A 22 5.246 -6.297 -10.336 1.00 65.25 C
179
+ ATOM 178 OD1 ASP A 22 4.562 -5.348 -9.898 1.00 65.25 O
180
+ ATOM 179 OD2 ASP A 22 4.742 -7.262 -10.945 1.00 65.25 O
181
+ ATOM 180 N ALA A 23 7.086 -3.844 -7.863 1.00 62.59 N
182
+ ATOM 181 CA ALA A 23 6.629 -2.586 -7.277 1.00 62.59 C
183
+ ATOM 182 C ALA A 23 5.152 -2.342 -7.586 1.00 62.59 C
184
+ ATOM 183 CB ALA A 23 7.477 -1.423 -7.785 1.00 62.59 C
185
+ ATOM 184 O ALA A 23 4.406 -1.860 -6.730 1.00 62.59 O
186
+ ATOM 185 N GLY A 24 4.660 -2.818 -8.781 1.00 67.12 N
187
+ ATOM 186 CA GLY A 24 3.273 -2.619 -9.164 1.00 67.12 C
188
+ ATOM 187 C GLY A 24 2.303 -3.465 -8.359 1.00 67.12 C
189
+ ATOM 188 O GLY A 24 1.249 -2.982 -7.945 1.00 67.12 O
190
+ ATOM 189 N THR A 25 2.697 -4.773 -8.078 1.00 68.81 N
191
+ ATOM 190 CA THR A 25 1.864 -5.688 -7.305 1.00 68.81 C
192
+ ATOM 191 C THR A 25 1.878 -5.305 -5.824 1.00 68.81 C
193
+ ATOM 192 CB THR A 25 2.332 -7.145 -7.465 1.00 68.81 C
194
+ ATOM 193 O THR A 25 0.854 -5.398 -5.148 1.00 68.81 O
195
+ ATOM 194 CG2 THR A 25 1.352 -8.109 -6.816 1.00 68.81 C
196
+ ATOM 195 OG1 THR A 25 2.438 -7.453 -8.859 1.00 68.81 O
197
+ ATOM 196 N ALA A 26 3.033 -4.832 -5.355 1.00 68.94 N
198
+ ATOM 197 CA ALA A 26 3.164 -4.398 -3.967 1.00 68.94 C
199
+ ATOM 198 C ALA A 26 2.250 -3.211 -3.674 1.00 68.94 C
200
+ ATOM 199 CB ALA A 26 4.613 -4.035 -3.656 1.00 68.94 C
201
+ ATOM 200 O ALA A 26 1.597 -3.166 -2.629 1.00 68.94 O
202
+ ATOM 201 N GLU A 27 2.154 -2.262 -4.637 1.00 67.56 N
203
+ ATOM 202 CA GLU A 27 1.304 -1.088 -4.473 1.00 67.56 C
204
+ ATOM 203 C GLU A 27 -0.167 -1.481 -4.375 1.00 67.56 C
205
+ ATOM 204 CB GLU A 27 1.510 -0.110 -5.633 1.00 67.56 C
206
+ ATOM 205 O GLU A 27 -0.902 -0.952 -3.539 1.00 67.56 O
207
+ ATOM 206 CG GLU A 27 0.797 1.222 -5.449 1.00 67.56 C
208
+ ATOM 207 CD GLU A 27 1.137 2.238 -6.527 1.00 67.56 C
209
+ ATOM 208 OE1 GLU A 27 0.575 3.357 -6.508 1.00 67.56 O
210
+ ATOM 209 OE2 GLU A 27 1.971 1.913 -7.402 1.00 67.56 O
211
+ ATOM 210 N LYS A 28 -0.612 -2.457 -5.273 1.00 72.75 N
212
+ ATOM 211 CA LYS A 28 -2.004 -2.895 -5.281 1.00 72.75 C
213
+ ATOM 212 C LYS A 28 -2.373 -3.578 -3.965 1.00 72.75 C
214
+ ATOM 213 CB LYS A 28 -2.266 -3.840 -6.453 1.00 72.75 C
215
+ ATOM 214 O LYS A 28 -3.457 -3.354 -3.426 1.00 72.75 O
216
+ ATOM 215 CG LYS A 28 -2.418 -3.135 -7.793 1.00 72.75 C
217
+ ATOM 216 CD LYS A 28 -2.795 -4.113 -8.898 1.00 72.75 C
218
+ ATOM 217 CE LYS A 28 -2.908 -3.418 -10.250 1.00 72.75 C
219
+ ATOM 218 NZ LYS A 28 -3.199 -4.383 -11.352 1.00 72.75 N
220
+ ATOM 219 N TYR A 29 -1.504 -4.531 -3.496 1.00 70.50 N
221
+ ATOM 220 CA TYR A 29 -1.749 -5.234 -2.242 1.00 70.50 C
222
+ ATOM 221 C TYR A 29 -1.770 -4.262 -1.067 1.00 70.50 C
223
+ ATOM 222 CB TYR A 29 -0.684 -6.309 -2.010 1.00 70.50 C
224
+ ATOM 223 O TYR A 29 -2.629 -4.359 -0.188 1.00 70.50 O
225
+ ATOM 224 CG TYR A 29 -1.110 -7.391 -1.046 1.00 70.50 C
226
+ ATOM 225 CD1 TYR A 29 -0.720 -7.352 0.291 1.00 70.50 C
227
+ ATOM 226 CD2 TYR A 29 -1.903 -8.453 -1.469 1.00 70.50 C
228
+ ATOM 227 CE1 TYR A 29 -1.109 -8.344 1.183 1.00 70.50 C
229
+ ATOM 228 CE2 TYR A 29 -2.299 -9.453 -0.585 1.00 70.50 C
230
+ ATOM 229 OH TYR A 29 -2.285 -10.375 1.615 1.00 70.50 O
231
+ ATOM 230 CZ TYR A 29 -1.897 -9.391 0.736 1.00 70.50 C
232
+ ATOM 231 N PHE A 30 -0.951 -3.373 -1.202 1.00 67.25 N
233
+ ATOM 232 CA PHE A 30 -0.881 -2.416 -0.104 1.00 67.25 C
234
+ ATOM 233 C PHE A 30 -2.107 -1.511 -0.096 1.00 67.25 C
235
+ ATOM 234 CB PHE A 30 0.394 -1.573 -0.203 1.00 67.25 C
236
+ ATOM 235 O PHE A 30 -2.678 -1.237 0.962 1.00 67.25 O
237
+ ATOM 236 CG PHE A 30 0.721 -0.817 1.057 1.00 67.25 C
238
+ ATOM 237 CD1 PHE A 30 0.347 0.513 1.201 1.00 67.25 C
239
+ ATOM 238 CD2 PHE A 30 1.402 -1.437 2.096 1.00 67.25 C
240
+ ATOM 239 CE1 PHE A 30 0.649 1.216 2.365 1.00 67.25 C
241
+ ATOM 240 CE2 PHE A 30 1.708 -0.741 3.262 1.00 67.25 C
242
+ ATOM 241 CZ PHE A 30 1.331 0.585 3.395 1.00 67.25 C
243
+ ATOM 242 N LYS A 31 -2.531 -1.024 -1.263 1.00 70.88 N
244
+ ATOM 243 CA LYS A 31 -3.754 -0.233 -1.347 1.00 70.88 C
245
+ ATOM 244 C LYS A 31 -4.945 -0.999 -0.776 1.00 70.88 C
246
+ ATOM 245 CB LYS A 31 -4.035 0.168 -2.795 1.00 70.88 C
247
+ ATOM 246 O LYS A 31 -5.824 -0.409 -0.143 1.00 70.88 O
248
+ ATOM 247 CG LYS A 31 -3.193 1.336 -3.289 1.00 70.88 C
249
+ ATOM 248 CD LYS A 31 -3.629 1.794 -4.676 1.00 70.88 C
250
+ ATOM 249 CE LYS A 31 -2.805 2.980 -5.156 1.00 70.88 C
251
+ ATOM 250 NZ LYS A 31 -3.217 3.420 -6.523 1.00 70.88 N
252
+ ATOM 251 N LEU A 32 -4.879 -2.373 -0.999 1.00 72.19 N
253
+ ATOM 252 CA LEU A 32 -5.945 -3.219 -0.475 1.00 72.19 C
254
+ ATOM 253 C LEU A 32 -5.957 -3.195 1.050 1.00 72.19 C
255
+ ATOM 254 CB LEU A 32 -5.785 -4.656 -0.974 1.00 72.19 C
256
+ ATOM 255 O LEU A 32 -7.023 -3.088 1.665 1.00 72.19 O
257
+ ATOM 256 CG LEU A 32 -6.391 -4.973 -2.342 1.00 72.19 C
258
+ ATOM 257 CD1 LEU A 32 -5.738 -6.215 -2.939 1.00 72.19 C
259
+ ATOM 258 CD2 LEU A 32 -7.902 -5.156 -2.229 1.00 72.19 C
260
+ ATOM 259 N ILE A 33 -4.750 -3.342 1.640 1.00 71.19 N
261
+ ATOM 260 CA ILE A 33 -4.625 -3.352 3.092 1.00 71.19 C
262
+ ATOM 261 C ILE A 33 -4.996 -1.980 3.652 1.00 71.19 C
263
+ ATOM 262 CB ILE A 33 -3.195 -3.740 3.533 1.00 71.19 C
264
+ ATOM 263 O ILE A 33 -5.711 -1.885 4.652 1.00 71.19 O
265
+ ATOM 264 CG1 ILE A 33 -2.873 -5.176 3.096 1.00 71.19 C
266
+ ATOM 265 CG2 ILE A 33 -3.035 -3.582 5.047 1.00 71.19 C
267
+ ATOM 266 CD1 ILE A 33 -1.424 -5.582 3.322 1.00 71.19 C
268
+ ATOM 267 N ALA A 34 -4.492 -0.958 2.980 1.00 67.69 N
269
+ ATOM 268 CA ALA A 34 -4.762 0.404 3.430 1.00 67.69 C
270
+ ATOM 269 C ALA A 34 -6.250 0.728 3.340 1.00 67.69 C
271
+ ATOM 270 CB ALA A 34 -3.953 1.406 2.611 1.00 67.69 C
272
+ ATOM 271 O ALA A 34 -6.824 1.315 4.262 1.00 67.69 O
273
+ ATOM 272 N ASN A 35 -6.809 0.353 2.160 1.00 71.69 N
274
+ ATOM 273 CA ASN A 35 -8.242 0.571 2.002 1.00 71.69 C
275
+ ATOM 274 C ASN A 35 -9.047 -0.190 3.053 1.00 71.69 C
276
+ ATOM 275 CB ASN A 35 -8.695 0.170 0.595 1.00 71.69 C
277
+ ATOM 276 O ASN A 35 -10.070 0.299 3.533 1.00 71.69 O
278
+ ATOM 277 CG ASN A 35 -8.398 1.236 -0.440 1.00 71.69 C
279
+ ATOM 278 ND2 ASN A 35 -8.281 0.826 -1.697 1.00 71.69 N
280
+ ATOM 279 OD1 ASN A 35 -8.273 2.420 -0.113 1.00 71.69 O
281
+ ATOM 280 N ALA A 36 -8.578 -1.437 3.357 1.00 73.56 N
282
+ ATOM 281 CA ALA A 36 -9.242 -2.248 4.375 1.00 73.56 C
283
+ ATOM 282 C ALA A 36 -9.195 -1.563 5.738 1.00 73.56 C
284
+ ATOM 283 CB ALA A 36 -8.602 -3.631 4.453 1.00 73.56 C
285
+ ATOM 284 O ALA A 36 -10.117 -1.698 6.543 1.00 73.56 O
286
+ ATOM 285 N LYS A 37 -8.156 -0.729 5.879 1.00 70.25 N
287
+ ATOM 286 CA LYS A 37 -8.008 -0.074 7.176 1.00 70.25 C
288
+ ATOM 287 C LYS A 37 -8.523 1.361 7.125 1.00 70.25 C
289
+ ATOM 288 CB LYS A 37 -6.547 -0.090 7.621 1.00 70.25 C
290
+ ATOM 289 O LYS A 37 -8.367 2.115 8.086 1.00 70.25 O
291
+ ATOM 290 CG LYS A 37 -5.984 -1.486 7.840 1.00 70.25 C
292
+ ATOM 291 CD LYS A 37 -6.512 -2.109 9.125 1.00 70.25 C
293
+ ATOM 292 CE LYS A 37 -5.805 -3.420 9.445 1.00 70.25 C
294
+ ATOM 293 NZ LYS A 37 -6.441 -4.125 10.594 1.00 70.25 N
295
+ ATOM 294 N THR A 38 -9.219 1.724 5.926 1.00 69.00 N
296
+ ATOM 295 CA THR A 38 -9.844 3.025 5.723 1.00 69.00 C
297
+ ATOM 296 C THR A 38 -8.805 4.141 5.801 1.00 69.00 C
298
+ ATOM 297 CB THR A 38 -10.953 3.277 6.758 1.00 69.00 C
299
+ ATOM 298 O THR A 38 -9.078 5.211 6.348 1.00 69.00 O
300
+ ATOM 299 CG2 THR A 38 -12.203 2.465 6.434 1.00 69.00 C
301
+ ATOM 300 OG1 THR A 38 -10.484 2.908 8.055 1.00 69.00 O
302
+ ATOM 301 N VAL A 39 -7.574 3.816 5.414 1.00 66.38 N
303
+ ATOM 302 CA VAL A 39 -6.527 4.832 5.395 1.00 66.38 C
304
+ ATOM 303 C VAL A 39 -6.473 5.492 4.020 1.00 66.38 C
305
+ ATOM 304 CB VAL A 39 -5.148 4.234 5.754 1.00 66.38 C
306
+ ATOM 305 O VAL A 39 -6.348 4.805 3.000 1.00 66.38 O
307
+ ATOM 306 CG1 VAL A 39 -4.055 5.297 5.656 1.00 66.38 C
308
+ ATOM 307 CG2 VAL A 39 -5.184 3.625 7.156 1.00 66.38 C
309
+ ATOM 308 N GLU A 40 -6.973 6.750 3.811 1.00 65.00 N
310
+ ATOM 309 CA GLU A 40 -6.930 7.574 2.607 1.00 65.00 C
311
+ ATOM 310 C GLU A 40 -5.672 8.438 2.574 1.00 65.00 C
312
+ ATOM 311 CB GLU A 40 -8.180 8.453 2.514 1.00 65.00 C
313
+ ATOM 312 O GLU A 40 -5.312 9.055 3.578 1.00 65.00 O
314
+ ATOM 313 CG GLU A 40 -9.398 7.734 1.971 1.00 65.00 C
315
+ ATOM 314 CD GLU A 40 -10.586 8.656 1.728 1.00 65.00 C
316
+ ATOM 315 OE1 GLU A 40 -11.625 8.195 1.206 1.00 65.00 O
317
+ ATOM 316 OE2 GLU A 40 -10.469 9.859 2.062 1.00 65.00 O
318
+ ATOM 317 N GLY A 41 -4.625 8.133 1.762 1.00 61.31 N
319
+ ATOM 318 CA GLY A 41 -3.447 8.984 1.677 1.00 61.31 C
320
+ ATOM 319 C GLY A 41 -2.590 8.695 0.458 1.00 61.31 C
321
+ ATOM 320 O GLY A 41 -2.979 7.910 -0.408 1.00 61.31 O
322
+ ATOM 321 N VAL A 42 -1.799 9.750 0.004 1.00 59.44 N
323
+ ATOM 322 CA VAL A 42 -0.827 9.695 -1.082 1.00 59.44 C
324
+ ATOM 323 C VAL A 42 0.326 8.773 -0.698 1.00 59.44 C
325
+ ATOM 324 CB VAL A 42 -0.288 11.102 -1.436 1.00 59.44 C
326
+ ATOM 325 O VAL A 42 0.891 8.891 0.391 1.00 59.44 O
327
+ ATOM 326 CG1 VAL A 42 0.722 11.023 -2.580 1.00 59.44 C
328
+ ATOM 327 CG2 VAL A 42 -1.438 12.039 -1.800 1.00 59.44 C
329
+ ATOM 328 N TRP A 43 0.531 7.734 -1.586 1.00 58.94 N
330
+ ATOM 329 CA TRP A 43 1.395 6.602 -1.263 1.00 58.94 C
331
+ ATOM 330 C TRP A 43 2.680 6.648 -2.082 1.00 58.94 C
332
+ ATOM 331 CB TRP A 43 0.664 5.281 -1.510 1.00 58.94 C
333
+ ATOM 332 O TRP A 43 2.643 6.855 -3.297 1.00 58.94 O
334
+ ATOM 333 CG TRP A 43 -0.695 5.207 -0.881 1.00 58.94 C
335
+ ATOM 334 CD1 TRP A 43 -1.865 5.699 -1.390 1.00 58.94 C
336
+ ATOM 335 CD2 TRP A 43 -1.023 4.613 0.378 1.00 58.94 C
337
+ ATOM 336 CE2 TRP A 43 -2.412 4.781 0.570 1.00 58.94 C
338
+ ATOM 337 CE3 TRP A 43 -0.277 3.955 1.363 1.00 58.94 C
339
+ ATOM 338 NE1 TRP A 43 -2.902 5.445 -0.522 1.00 58.94 N
340
+ ATOM 339 CH2 TRP A 43 -2.316 3.670 2.658 1.00 58.94 C
341
+ ATOM 340 CZ2 TRP A 43 -3.070 4.312 1.709 1.00 58.94 C
342
+ ATOM 341 CZ3 TRP A 43 -0.934 3.488 2.496 1.00 58.94 C
343
+ ATOM 342 N THR A 44 3.869 6.699 -1.387 1.00 62.03 N
344
+ ATOM 343 CA THR A 44 5.125 6.613 -2.123 1.00 62.03 C
345
+ ATOM 344 C THR A 44 5.910 5.371 -1.715 1.00 62.03 C
346
+ ATOM 345 CB THR A 44 5.992 7.867 -1.894 1.00 62.03 C
347
+ ATOM 346 O THR A 44 6.008 5.055 -0.527 1.00 62.03 O
348
+ ATOM 347 CG2 THR A 44 7.016 8.039 -3.010 1.00 62.03 C
349
+ ATOM 348 OG1 THR A 44 5.145 9.023 -1.853 1.00 62.03 O
350
+ ATOM 349 N LEU A 45 6.094 4.457 -2.617 1.00 58.78 N
351
+ ATOM 350 CA LEU A 45 6.906 3.258 -2.439 1.00 58.78 C
352
+ ATOM 351 C LEU A 45 8.391 3.611 -2.377 1.00 58.78 C
353
+ ATOM 352 CB LEU A 45 6.652 2.266 -3.578 1.00 58.78 C
354
+ ATOM 353 O LEU A 45 8.906 4.289 -3.268 1.00 58.78 O
355
+ ATOM 354 CG LEU A 45 7.418 0.943 -3.506 1.00 58.78 C
356
+ ATOM 355 CD1 LEU A 45 6.836 0.053 -2.412 1.00 58.78 C
357
+ ATOM 356 CD2 LEU A 45 7.387 0.231 -4.855 1.00 58.78 C
358
+ ATOM 357 N LYS A 46 8.938 3.467 -1.150 1.00 59.47 N
359
+ ATOM 358 CA LYS A 46 10.391 3.578 -1.115 1.00 59.47 C
360
+ ATOM 359 C LYS A 46 11.055 2.211 -1.268 1.00 59.47 C
361
+ ATOM 360 CB LYS A 46 10.852 4.238 0.186 1.00 59.47 C
362
+ ATOM 361 O LYS A 46 10.797 1.300 -0.479 1.00 59.47 O
363
+ ATOM 362 CG LYS A 46 10.828 5.758 0.149 1.00 59.47 C
364
+ ATOM 363 CD LYS A 46 11.445 6.359 1.404 1.00 59.47 C
365
+ ATOM 364 CE LYS A 46 11.383 7.879 1.393 1.00 59.47 C
366
+ ATOM 365 NZ LYS A 46 12.023 8.469 2.602 1.00 59.47 N
367
+ ATOM 366 N ASP A 47 11.461 1.819 -2.449 1.00 54.66 N
368
+ ATOM 367 CA ASP A 47 12.039 0.572 -2.936 1.00 54.66 C
369
+ ATOM 368 C ASP A 47 13.133 0.073 -1.993 1.00 54.66 C
370
+ ATOM 369 CB ASP A 47 12.609 0.757 -4.344 1.00 54.66 C
371
+ ATOM 370 O ASP A 47 13.336 -1.136 -1.854 1.00 54.66 O
372
+ ATOM 371 CG ASP A 47 12.414 -0.464 -5.227 1.00 54.66 C
373
+ ATOM 372 OD1 ASP A 47 11.695 -1.404 -4.816 1.00 54.66 O
374
+ ATOM 373 OD2 ASP A 47 12.984 -0.488 -6.340 1.00 54.66 O
375
+ ATOM 374 N GLU A 48 13.766 0.931 -1.196 1.00 59.12 N
376
+ ATOM 375 CA GLU A 48 14.977 0.529 -0.476 1.00 59.12 C
377
+ ATOM 376 C GLU A 48 14.625 -0.193 0.822 1.00 59.12 C
378
+ ATOM 377 CB GLU A 48 15.852 1.746 -0.182 1.00 59.12 C
379
+ ATOM 378 O GLU A 48 15.305 -1.144 1.211 1.00 59.12 O
380
+ ATOM 379 CG GLU A 48 16.516 2.346 -1.418 1.00 59.12 C
381
+ ATOM 380 CD GLU A 48 17.469 3.482 -1.099 1.00 59.12 C
382
+ ATOM 381 OE1 GLU A 48 18.156 3.967 -2.020 1.00 59.12 O
383
+ ATOM 382 OE2 GLU A 48 17.516 3.891 0.083 1.00 59.12 O
384
+ ATOM 383 N ILE A 49 13.438 -0.048 1.373 1.00 56.72 N
385
+ ATOM 384 CA ILE A 49 13.023 -0.714 2.605 1.00 56.72 C
386
+ ATOM 385 C ILE A 49 11.562 -1.134 2.504 1.00 56.72 C
387
+ ATOM 386 CB ILE A 49 13.242 0.195 3.836 1.00 56.72 C
388
+ ATOM 387 O ILE A 49 11.008 -1.711 3.445 1.00 56.72 O
389
+ ATOM 388 CG1 ILE A 49 12.875 1.646 3.500 1.00 56.72 C
390
+ ATOM 389 CG2 ILE A 49 14.688 0.096 4.336 1.00 56.72 C
391
+ ATOM 390 CD1 ILE A 49 12.812 2.566 4.711 1.00 56.72 C
392
+ ATOM 391 N LYS A 50 11.117 -1.135 1.211 1.00 55.59 N
393
+ ATOM 392 CA LYS A 50 9.727 -1.524 0.972 1.00 55.59 C
394
+ ATOM 393 C LYS A 50 8.805 -0.961 2.049 1.00 55.59 C
395
+ ATOM 394 CB LYS A 50 9.602 -3.047 0.917 1.00 55.59 C
396
+ ATOM 395 O LYS A 50 8.133 -1.716 2.758 1.00 55.59 O
397
+ ATOM 396 CG LYS A 50 10.406 -3.697 -0.197 1.00 55.59 C
398
+ ATOM 397 CD LYS A 50 9.609 -4.781 -0.910 1.00 55.59 C
399
+ ATOM 398 CE LYS A 50 10.430 -5.453 -2.004 1.00 55.59 C
400
+ ATOM 399 NZ LYS A 50 9.586 -6.344 -2.857 1.00 55.59 N
401
+ ATOM 400 N THR A 51 8.977 0.281 2.521 1.00 51.88 N
402
+ ATOM 401 CA THR A 51 8.164 0.950 3.527 1.00 51.88 C
403
+ ATOM 402 C THR A 51 7.199 1.937 2.873 1.00 51.88 C
404
+ ATOM 403 CB THR A 51 9.039 1.688 4.559 1.00 51.88 C
405
+ ATOM 404 O THR A 51 7.488 2.480 1.806 1.00 51.88 O
406
+ ATOM 405 CG2 THR A 51 9.430 0.766 5.707 1.00 51.88 C
407
+ ATOM 406 OG1 THR A 51 10.227 2.164 3.912 1.00 51.88 O
408
+ ATOM 407 N PHE A 52 5.871 1.911 3.234 1.00 55.75 N
409
+ ATOM 408 CA PHE A 52 4.820 2.824 2.799 1.00 55.75 C
410
+ ATOM 409 C PHE A 52 4.520 3.857 3.879 1.00 55.75 C
411
+ ATOM 410 CB PHE A 52 3.547 2.051 2.441 1.00 55.75 C
412
+ ATOM 411 O PHE A 52 4.469 3.525 5.066 1.00 55.75 O
413
+ ATOM 412 CG PHE A 52 3.664 1.239 1.180 1.00 55.75 C
414
+ ATOM 413 CD1 PHE A 52 3.312 1.784 -0.049 1.00 55.75 C
415
+ ATOM 414 CD2 PHE A 52 4.129 -0.069 1.223 1.00 55.75 C
416
+ ATOM 415 CE1 PHE A 52 3.420 1.034 -1.219 1.00 55.75 C
417
+ ATOM 416 CE2 PHE A 52 4.238 -0.824 0.058 1.00 55.75 C
418
+ ATOM 417 CZ PHE A 52 3.883 -0.271 -1.161 1.00 55.75 C
419
+ ATOM 418 N THR A 53 4.598 5.125 3.512 1.00 53.50 N
420
+ ATOM 419 CA THR A 53 4.156 6.199 4.398 1.00 53.50 C
421
+ ATOM 420 C THR A 53 2.842 6.797 3.908 1.00 53.50 C
422
+ ATOM 421 CB THR A 53 5.219 7.305 4.504 1.00 53.50 C
423
+ ATOM 422 O THR A 53 2.650 6.992 2.705 1.00 53.50 O
424
+ ATOM 423 CG2 THR A 53 4.953 8.211 5.707 1.00 53.50 C
425
+ ATOM 424 OG1 THR A 53 6.512 6.707 4.648 1.00 53.50 O
426
+ ATOM 425 N VAL A 54 1.836 6.734 4.684 1.00 53.88 N
427
+ ATOM 426 CA VAL A 54 0.560 7.375 4.383 1.00 53.88 C
428
+ ATOM 427 C VAL A 54 0.502 8.750 5.043 1.00 53.88 C
429
+ ATOM 428 CB VAL A 54 -0.633 6.508 4.844 1.00 53.88 C
430
+ ATOM 429 O VAL A 54 0.746 8.875 6.246 1.00 53.88 O
431
+ ATOM 430 CG1 VAL A 54 -1.943 7.285 4.719 1.00 53.88 C
432
+ ATOM 431 CG2 VAL A 54 -0.695 5.211 4.043 1.00 53.88 C
433
+ ATOM 432 N THR A 55 0.573 9.758 4.188 1.00 53.09 N
434
+ ATOM 433 CA THR A 55 0.347 11.086 4.758 1.00 53.09 C
435
+ ATOM 434 C THR A 55 -1.072 11.562 4.465 1.00 53.09 C
436
+ ATOM 435 CB THR A 55 1.359 12.109 4.211 1.00 53.09 C
437
+ ATOM 436 O THR A 55 -1.584 11.367 3.359 1.00 53.09 O
438
+ ATOM 437 CG2 THR A 55 1.631 13.211 5.227 1.00 53.09 C
439
+ ATOM 438 OG1 THR A 55 2.590 11.438 3.906 1.00 53.09 O
440
+ ATOM 439 N GLU A 56 -2.115 11.453 5.391 1.00 49.25 N
441
+ ATOM 440 CA GLU A 56 -3.365 12.156 5.113 1.00 49.25 C
442
+ ATOM 441 C GLU A 56 -3.105 13.547 4.535 1.00 49.25 C
443
+ ATOM 442 CB GLU A 56 -4.211 12.266 6.387 1.00 49.25 C
444
+ ATOM 443 O GLU A 56 -2.176 14.234 4.957 1.00 49.25 O
445
+ ATOM 444 CG GLU A 56 -5.430 11.352 6.398 1.00 49.25 C
446
+ ATOM 445 CD GLU A 56 -6.277 11.500 7.652 1.00 49.25 C
447
+ ATOM 446 OE1 GLU A 56 -7.336 10.836 7.746 1.00 49.25 O
448
+ ATOM 447 OE2 GLU A 56 -5.883 12.281 8.539 1.00 49.25 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_017_alphafold2_ptm_model_3_seed_001_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_017_alphafold2_ptm_model_3_seed_001.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 58.73303571428572,
6
+ "mean_plddt_core": 64.33090909090909,
7
+ "mean_plddt_switch_3A": 60.45,
8
+ "mean_plddt_switch_2A": 60.38666666666666,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.0785881230800785,
12
+ "rmsd_switch_3A": 9.60989528381753,
13
+ "rmsd_switch_2A": 9.829605507628454,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39506,
18
+ "tmalign_tm2": 0.39506,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.843818990013105,
25
+ "rmsd_switch_3A": 5.9681410001002,
26
+ "rmsd_switch_2A": 5.836105201748671,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.48455,
31
+ "tmalign_tm2": 0.48455,
32
+ "tmalign_aligned_len": 46,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_018_alphafold2_ptm_model_1_seed_000.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 12.984 -2.174 -10.172 1.00 53.25 N
3
+ ATOM 2 CA THR A 1 11.742 -1.418 -10.227 1.00 53.25 C
4
+ ATOM 3 C THR A 1 11.398 -0.833 -8.859 1.00 53.25 C
5
+ ATOM 4 CB THR A 1 10.570 -2.297 -10.719 1.00 53.25 C
6
+ ATOM 5 O THR A 1 11.469 -1.527 -7.848 1.00 53.25 O
7
+ ATOM 6 CG2 THR A 1 9.461 -1.447 -11.320 1.00 53.25 C
8
+ ATOM 7 OG1 THR A 1 11.055 -3.207 -11.719 1.00 53.25 O
9
+ ATOM 8 N THR A 2 11.633 0.457 -8.680 1.00 46.69 N
10
+ ATOM 9 CA THR A 2 11.406 1.168 -7.426 1.00 46.69 C
11
+ ATOM 10 C THR A 2 9.977 1.710 -7.355 1.00 46.69 C
12
+ ATOM 11 CB THR A 2 12.406 2.324 -7.250 1.00 46.69 C
13
+ ATOM 12 O THR A 2 9.422 2.121 -8.375 1.00 46.69 O
14
+ ATOM 13 CG2 THR A 2 12.633 2.641 -5.777 1.00 46.69 C
15
+ ATOM 14 OG1 THR A 2 13.656 1.960 -7.852 1.00 46.69 O
16
+ ATOM 15 N TYR A 3 9.250 1.335 -6.191 1.00 49.78 N
17
+ ATOM 16 CA TYR A 3 7.820 1.547 -5.988 1.00 49.78 C
18
+ ATOM 17 C TYR A 3 7.570 2.656 -4.973 1.00 49.78 C
19
+ ATOM 18 CB TYR A 3 7.145 0.252 -5.523 1.00 49.78 C
20
+ ATOM 19 O TYR A 3 8.328 2.803 -4.008 1.00 49.78 O
21
+ ATOM 20 CG TYR A 3 7.297 -0.894 -6.492 1.00 49.78 C
22
+ ATOM 21 CD1 TYR A 3 6.348 -1.123 -7.488 1.00 49.78 C
23
+ ATOM 22 CD2 TYR A 3 8.391 -1.751 -6.418 1.00 49.78 C
24
+ ATOM 23 CE1 TYR A 3 6.484 -2.180 -8.383 1.00 49.78 C
25
+ ATOM 24 CE2 TYR A 3 8.539 -2.811 -7.309 1.00 49.78 C
26
+ ATOM 25 OH TYR A 3 7.719 -4.062 -9.172 1.00 49.78 O
27
+ ATOM 26 CZ TYR A 3 7.578 -3.016 -8.281 1.00 49.78 C
28
+ ATOM 27 N LYS A 4 6.754 3.594 -5.328 1.00 50.31 N
29
+ ATOM 28 CA LYS A 4 6.266 4.625 -4.422 1.00 50.31 C
30
+ ATOM 29 C LYS A 4 4.984 4.180 -3.721 1.00 50.31 C
31
+ ATOM 30 CB LYS A 4 6.020 5.934 -5.176 1.00 50.31 C
32
+ ATOM 31 O LYS A 4 4.035 3.734 -4.371 1.00 50.31 O
33
+ ATOM 32 CG LYS A 4 5.898 7.156 -4.277 1.00 50.31 C
34
+ ATOM 33 CD LYS A 4 5.816 8.445 -5.086 1.00 50.31 C
35
+ ATOM 34 CE LYS A 4 5.668 9.664 -4.188 1.00 50.31 C
36
+ ATOM 35 NZ LYS A 4 5.605 10.930 -4.980 1.00 50.31 N
37
+ ATOM 36 N LEU A 5 5.121 4.012 -2.416 1.00 53.56 N
38
+ ATOM 37 CA LEU A 5 4.047 3.521 -1.562 1.00 53.56 C
39
+ ATOM 38 C LEU A 5 3.234 4.680 -0.991 1.00 53.56 C
40
+ ATOM 39 CB LEU A 5 4.613 2.672 -0.422 1.00 53.56 C
41
+ ATOM 40 O LEU A 5 3.777 5.543 -0.299 1.00 53.56 O
42
+ ATOM 41 CG LEU A 5 3.605 1.823 0.356 1.00 53.56 C
43
+ ATOM 42 CD1 LEU A 5 3.322 0.521 -0.386 1.00 53.56 C
44
+ ATOM 43 CD2 LEU A 5 4.121 1.540 1.764 1.00 53.56 C
45
+ ATOM 44 N ILE A 6 2.082 4.844 -1.541 1.00 55.34 N
46
+ ATOM 45 CA ILE A 6 1.177 5.879 -1.058 1.00 55.34 C
47
+ ATOM 46 C ILE A 6 0.026 5.238 -0.284 1.00 55.34 C
48
+ ATOM 47 CB ILE A 6 0.628 6.738 -2.219 1.00 55.34 C
49
+ ATOM 48 O ILE A 6 -0.712 4.414 -0.826 1.00 55.34 O
50
+ ATOM 49 CG1 ILE A 6 1.783 7.340 -3.029 1.00 55.34 C
51
+ ATOM 50 CG2 ILE A 6 -0.298 7.836 -1.688 1.00 55.34 C
52
+ ATOM 51 CD1 ILE A 6 1.334 8.219 -4.188 1.00 55.34 C
53
+ ATOM 52 N LEU A 7 0.057 5.383 1.041 1.00 58.06 N
54
+ ATOM 53 CA LEU A 7 -0.970 4.832 1.919 1.00 58.06 C
55
+ ATOM 54 C LEU A 7 -2.020 5.887 2.256 1.00 58.06 C
56
+ ATOM 55 CB LEU A 7 -0.342 4.293 3.207 1.00 58.06 C
57
+ ATOM 56 O LEU A 7 -1.689 6.949 2.791 1.00 58.06 O
58
+ ATOM 57 CG LEU A 7 0.355 2.936 3.102 1.00 58.06 C
59
+ ATOM 58 CD1 LEU A 7 1.648 2.941 3.910 1.00 58.06 C
60
+ ATOM 59 CD2 LEU A 7 -0.572 1.821 3.574 1.00 58.06 C
61
+ ATOM 60 N ASN A 8 -3.158 5.793 1.584 1.00 51.91 N
62
+ ATOM 61 CA ASN A 8 -4.250 6.719 1.863 1.00 51.91 C
63
+ ATOM 62 C ASN A 8 -5.188 6.172 2.936 1.00 51.91 C
64
+ ATOM 63 CB ASN A 8 -5.031 7.027 0.584 1.00 51.91 C
65
+ ATOM 64 O ASN A 8 -5.906 5.199 2.699 1.00 51.91 O
66
+ ATOM 65 CG ASN A 8 -4.508 8.250 -0.139 1.00 51.91 C
67
+ ATOM 66 ND2 ASN A 8 -4.801 8.352 -1.431 1.00 51.91 N
68
+ ATOM 67 OD1 ASN A 8 -3.842 9.102 0.457 1.00 51.91 O
69
+ ATOM 68 N LEU A 9 -4.918 6.477 4.176 1.00 52.50 N
70
+ ATOM 69 CA LEU A 9 -5.711 6.043 5.320 1.00 52.50 C
71
+ ATOM 70 C LEU A 9 -6.766 7.086 5.676 1.00 52.50 C
72
+ ATOM 71 CB LEU A 9 -4.809 5.777 6.531 1.00 52.50 C
73
+ ATOM 72 O LEU A 9 -6.465 8.281 5.742 1.00 52.50 O
74
+ ATOM 73 CG LEU A 9 -3.781 4.656 6.375 1.00 52.50 C
75
+ ATOM 74 CD1 LEU A 9 -2.754 4.723 7.500 1.00 52.50 C
76
+ ATOM 75 CD2 LEU A 9 -4.473 3.297 6.355 1.00 52.50 C
77
+ ATOM 76 N LYS A 10 -8.062 6.879 5.344 1.00 49.50 N
78
+ ATOM 77 CA LYS A 10 -9.227 7.719 5.609 1.00 49.50 C
79
+ ATOM 78 C LYS A 10 -9.219 8.242 7.043 1.00 49.50 C
80
+ ATOM 79 CB LYS A 10 -10.516 6.941 5.344 1.00 49.50 C
81
+ ATOM 80 O LYS A 10 -9.617 9.375 7.297 1.00 49.50 O
82
+ ATOM 81 CG LYS A 10 -11.273 7.398 4.105 1.00 49.50 C
83
+ ATOM 82 CD LYS A 10 -12.648 6.742 4.012 1.00 49.50 C
84
+ ATOM 83 CE LYS A 10 -13.398 7.195 2.770 1.00 49.50 C
85
+ ATOM 84 NZ LYS A 10 -14.758 6.578 2.689 1.00 49.50 N
86
+ ATOM 85 N GLN A 11 -8.391 7.590 7.934 1.00 49.78 N
87
+ ATOM 86 CA GLN A 11 -8.359 8.008 9.336 1.00 49.78 C
88
+ ATOM 87 C GLN A 11 -6.949 8.414 9.750 1.00 49.78 C
89
+ ATOM 88 CB GLN A 11 -8.867 6.887 10.242 1.00 49.78 C
90
+ ATOM 89 O GLN A 11 -6.770 9.086 10.773 1.00 49.78 O
91
+ ATOM 90 CG GLN A 11 -10.383 6.738 10.234 1.00 49.78 C
92
+ ATOM 91 CD GLN A 11 -10.898 5.938 11.414 1.00 49.78 C
93
+ ATOM 92 NE2 GLN A 11 -12.219 5.914 11.586 1.00 49.78 N
94
+ ATOM 93 OE1 GLN A 11 -10.117 5.348 12.172 1.00 49.78 O
95
+ ATOM 94 N ALA A 12 -5.945 8.398 8.812 1.00 47.16 N
96
+ ATOM 95 CA ALA A 12 -4.578 8.781 9.148 1.00 47.16 C
97
+ ATOM 96 C ALA A 12 -4.082 9.898 8.234 1.00 47.16 C
98
+ ATOM 97 CB ALA A 12 -3.648 7.570 9.055 1.00 47.16 C
99
+ ATOM 98 O ALA A 12 -4.262 9.836 7.016 1.00 47.16 O
100
+ ATOM 99 N LYS A 13 -4.566 11.125 8.367 1.00 46.19 N
101
+ ATOM 100 CA LYS A 13 -4.062 12.367 7.777 1.00 46.19 C
102
+ ATOM 101 C LYS A 13 -2.557 12.297 7.543 1.00 46.19 C
103
+ ATOM 102 CB LYS A 13 -4.395 13.562 8.672 1.00 46.19 C
104
+ ATOM 103 O LYS A 13 -1.891 13.320 7.422 1.00 46.19 O
105
+ ATOM 104 CG LYS A 13 -5.746 14.195 8.383 1.00 46.19 C
106
+ ATOM 105 CD LYS A 13 -5.926 15.500 9.148 1.00 46.19 C
107
+ ATOM 106 CE LYS A 13 -7.297 16.109 8.891 1.00 46.19 C
108
+ ATOM 107 NZ LYS A 13 -7.457 17.422 9.594 1.00 46.19 N
109
+ ATOM 108 N GLU A 14 -1.972 11.047 7.570 1.00 44.22 N
110
+ ATOM 109 CA GLU A 14 -0.521 11.078 7.406 1.00 44.22 C
111
+ ATOM 110 C GLU A 14 -0.087 10.250 6.199 1.00 44.22 C
112
+ ATOM 111 CB GLU A 14 0.173 10.562 8.672 1.00 44.22 C
113
+ ATOM 112 O GLU A 14 -0.564 9.125 6.004 1.00 44.22 O
114
+ ATOM 113 CG GLU A 14 0.295 11.609 9.773 1.00 44.22 C
115
+ ATOM 114 CD GLU A 14 1.212 11.180 10.906 1.00 44.22 C
116
+ ATOM 115 OE1 GLU A 14 1.448 11.984 11.836 1.00 44.22 O
117
+ ATOM 116 OE2 GLU A 14 1.700 10.023 10.867 1.00 44.22 O
118
+ ATOM 117 N GLU A 15 0.113 10.867 5.051 1.00 52.03 N
119
+ ATOM 118 CA GLU A 15 0.799 10.359 3.867 1.00 52.03 C
120
+ ATOM 119 C GLU A 15 2.178 9.812 4.223 1.00 52.03 C
121
+ ATOM 120 CB GLU A 15 0.924 11.453 2.803 1.00 52.03 C
122
+ ATOM 121 O GLU A 15 2.977 10.500 4.867 1.00 52.03 O
123
+ ATOM 122 CG GLU A 15 -0.212 11.461 1.790 1.00 52.03 C
124
+ ATOM 123 CD GLU A 15 -0.121 12.602 0.793 1.00 52.03 C
125
+ ATOM 124 OE1 GLU A 15 -1.113 12.867 0.077 1.00 52.03 O
126
+ ATOM 125 OE2 GLU A 15 0.953 13.242 0.727 1.00 52.03 O
127
+ ATOM 126 N ALA A 16 2.332 8.469 4.645 1.00 53.88 N
128
+ ATOM 127 CA ALA A 16 3.646 7.887 4.906 1.00 53.88 C
129
+ ATOM 128 C ALA A 16 4.457 7.754 3.619 1.00 53.88 C
130
+ ATOM 129 CB ALA A 16 3.502 6.527 5.586 1.00 53.88 C
131
+ ATOM 130 O ALA A 16 4.039 7.066 2.686 1.00 53.88 O
132
+ ATOM 131 N ILE A 17 4.902 8.953 3.068 1.00 52.31 N
133
+ ATOM 132 CA ILE A 17 5.816 8.836 1.936 1.00 52.31 C
134
+ ATOM 133 C ILE A 17 7.230 8.562 2.438 1.00 52.31 C
135
+ ATOM 134 CB ILE A 17 5.793 10.117 1.066 1.00 52.31 C
136
+ ATOM 135 O ILE A 17 7.801 9.367 3.182 1.00 52.31 O
137
+ ATOM 136 CG1 ILE A 17 4.359 10.438 0.622 1.00 52.31 C
138
+ ATOM 137 CG2 ILE A 17 6.719 9.961 -0.142 1.00 52.31 C
139
+ ATOM 138 CD1 ILE A 17 4.215 11.773 -0.088 1.00 52.31 C
140
+ ATOM 139 N LYS A 18 7.660 7.215 2.354 1.00 55.19 N
141
+ ATOM 140 CA LYS A 18 9.031 6.988 2.793 1.00 55.19 C
142
+ ATOM 141 C LYS A 18 9.844 6.270 1.719 1.00 55.19 C
143
+ ATOM 142 CB LYS A 18 9.055 6.184 4.094 1.00 55.19 C
144
+ ATOM 143 O LYS A 18 9.359 5.324 1.097 1.00 55.19 O
145
+ ATOM 144 CG LYS A 18 9.523 6.980 5.305 1.00 55.19 C
146
+ ATOM 145 CD LYS A 18 9.555 6.113 6.559 1.00 55.19 C
147
+ ATOM 146 CE LYS A 18 9.984 6.918 7.781 1.00 55.19 C
148
+ ATOM 147 NZ LYS A 18 10.031 6.074 9.008 1.00 55.19 N
149
+ ATOM 148 N GLU A 19 10.008 6.848 0.479 1.00 55.41 N
150
+ ATOM 149 CA GLU A 19 11.125 6.543 -0.402 1.00 55.41 C
151
+ ATOM 150 C GLU A 19 10.805 5.371 -1.322 1.00 55.41 C
152
+ ATOM 151 CB GLU A 19 12.383 6.238 0.416 1.00 55.41 C
153
+ ATOM 152 O GLU A 19 9.945 4.543 -1.005 1.00 55.41 O
154
+ ATOM 153 CG GLU A 19 13.125 7.477 0.888 1.00 55.41 C
155
+ ATOM 154 CD GLU A 19 14.477 7.168 1.523 1.00 55.41 C
156
+ ATOM 155 OE1 GLU A 19 15.414 7.988 1.393 1.00 55.41 O
157
+ ATOM 156 OE2 GLU A 19 14.594 6.094 2.156 1.00 55.41 O
158
+ ATOM 157 N LEU A 20 11.234 5.430 -2.623 1.00 60.09 N
159
+ ATOM 158 CA LEU A 20 11.141 4.379 -3.627 1.00 60.09 C
160
+ ATOM 159 C LEU A 20 11.664 3.055 -3.078 1.00 60.09 C
161
+ ATOM 160 CB LEU A 20 11.914 4.766 -4.887 1.00 60.09 C
162
+ ATOM 161 O LEU A 20 12.812 2.975 -2.639 1.00 60.09 O
163
+ ATOM 162 CG LEU A 20 11.344 5.922 -5.707 1.00 60.09 C
164
+ ATOM 163 CD1 LEU A 20 12.375 6.414 -6.719 1.00 60.09 C
165
+ ATOM 164 CD2 LEU A 20 10.062 5.492 -6.410 1.00 60.09 C
166
+ ATOM 165 N VAL A 21 10.836 2.117 -2.732 1.00 65.06 N
167
+ ATOM 166 CA VAL A 21 11.211 0.808 -2.209 1.00 65.06 C
168
+ ATOM 167 C VAL A 21 10.898 -0.272 -3.242 1.00 65.06 C
169
+ ATOM 168 CB VAL A 21 10.484 0.499 -0.879 1.00 65.06 C
170
+ ATOM 169 O VAL A 21 10.141 -0.038 -4.184 1.00 65.06 O
171
+ ATOM 170 CG1 VAL A 21 10.930 1.464 0.217 1.00 65.06 C
172
+ ATOM 171 CG2 VAL A 21 8.969 0.565 -1.069 1.00 65.06 C
173
+ ATOM 172 N ASP A 22 11.664 -1.420 -3.139 1.00 70.31 N
174
+ ATOM 173 CA ASP A 22 11.406 -2.572 -3.998 1.00 70.31 C
175
+ ATOM 174 C ASP A 22 10.062 -3.215 -3.662 1.00 70.31 C
176
+ ATOM 175 CB ASP A 22 12.531 -3.604 -3.865 1.00 70.31 C
177
+ ATOM 176 O ASP A 22 9.508 -2.975 -2.588 1.00 70.31 O
178
+ ATOM 177 CG ASP A 22 12.625 -4.203 -2.475 1.00 70.31 C
179
+ ATOM 178 OD1 ASP A 22 12.000 -5.258 -2.221 1.00 70.31 O
180
+ ATOM 179 OD2 ASP A 22 13.328 -3.615 -1.623 1.00 70.31 O
181
+ ATOM 180 N ALA A 23 9.461 -4.035 -4.504 1.00 65.19 N
182
+ ATOM 181 CA ALA A 23 8.148 -4.676 -4.441 1.00 65.19 C
183
+ ATOM 182 C ALA A 23 8.008 -5.520 -3.178 1.00 65.19 C
184
+ ATOM 183 CB ALA A 23 7.918 -5.535 -5.680 1.00 65.19 C
185
+ ATOM 184 O ALA A 23 6.949 -5.527 -2.545 1.00 65.19 O
186
+ ATOM 185 N GLY A 24 9.086 -6.172 -2.785 1.00 71.62 N
187
+ ATOM 186 CA GLY A 24 9.086 -6.988 -1.581 1.00 71.62 C
188
+ ATOM 187 C GLY A 24 8.945 -6.176 -0.309 1.00 71.62 C
189
+ ATOM 188 O GLY A 24 8.195 -6.547 0.593 1.00 71.62 O
190
+ ATOM 189 N THR A 25 9.633 -5.082 -0.299 1.00 73.38 N
191
+ ATOM 190 CA THR A 25 9.609 -4.168 0.838 1.00 73.38 C
192
+ ATOM 191 C THR A 25 8.266 -3.443 0.918 1.00 73.38 C
193
+ ATOM 192 CB THR A 25 10.750 -3.135 0.752 1.00 73.38 C
194
+ ATOM 193 O THR A 25 7.727 -3.246 2.010 1.00 73.38 O
195
+ ATOM 194 CG2 THR A 25 10.766 -2.232 1.981 1.00 73.38 C
196
+ ATOM 195 OG1 THR A 25 12.000 -3.822 0.658 1.00 73.38 O
197
+ ATOM 196 N ALA A 26 7.691 -3.143 -0.166 1.00 69.69 N
198
+ ATOM 197 CA ALA A 26 6.395 -2.482 -0.258 1.00 69.69 C
199
+ ATOM 198 C ALA A 26 5.277 -3.393 0.245 1.00 69.69 C
200
+ ATOM 199 CB ALA A 26 6.117 -2.051 -1.696 1.00 69.69 C
201
+ ATOM 200 O ALA A 26 4.395 -2.955 0.986 1.00 69.69 O
202
+ ATOM 201 N GLU A 27 5.320 -4.582 -0.051 1.00 70.19 N
203
+ ATOM 202 CA GLU A 27 4.355 -5.586 0.382 1.00 70.19 C
204
+ ATOM 203 C GLU A 27 4.426 -5.805 1.891 1.00 70.19 C
205
+ ATOM 204 CB GLU A 27 4.590 -6.910 -0.352 1.00 70.19 C
206
+ ATOM 205 O GLU A 27 3.393 -5.902 2.559 1.00 70.19 O
207
+ ATOM 206 CG GLU A 27 3.508 -7.949 -0.107 1.00 70.19 C
208
+ ATOM 207 CD GLU A 27 3.707 -9.227 -0.915 1.00 70.19 C
209
+ ATOM 208 OE1 GLU A 27 2.936 -10.188 -0.722 1.00 70.19 O
210
+ ATOM 209 OE2 GLU A 27 4.641 -9.258 -1.746 1.00 70.19 O
211
+ ATOM 210 N LYS A 28 5.680 -5.875 2.428 1.00 77.44 N
212
+ ATOM 211 CA LYS A 28 5.863 -6.062 3.865 1.00 77.44 C
213
+ ATOM 212 C LYS A 28 5.293 -4.883 4.648 1.00 77.44 C
214
+ ATOM 213 CB LYS A 28 7.344 -6.246 4.195 1.00 77.44 C
215
+ ATOM 214 O LYS A 28 4.633 -5.074 5.672 1.00 77.44 O
216
+ ATOM 215 CG LYS A 28 7.879 -7.637 3.887 1.00 77.44 C
217
+ ATOM 216 CD LYS A 28 9.336 -7.785 4.324 1.00 77.44 C
218
+ ATOM 217 CE LYS A 28 9.875 -9.164 3.994 1.00 77.44 C
219
+ ATOM 218 NZ LYS A 28 11.312 -9.305 4.379 1.00 77.44 N
220
+ ATOM 219 N TYR A 29 5.582 -3.719 4.191 1.00 72.44 N
221
+ ATOM 220 CA TYR A 29 5.141 -2.488 4.840 1.00 72.44 C
222
+ ATOM 221 C TYR A 29 3.623 -2.365 4.801 1.00 72.44 C
223
+ ATOM 222 CB TYR A 29 5.781 -1.269 4.172 1.00 72.44 C
224
+ ATOM 223 O TYR A 29 3.000 -1.968 5.789 1.00 72.44 O
225
+ ATOM 224 CG TYR A 29 7.102 -0.866 4.785 1.00 72.44 C
226
+ ATOM 225 CD1 TYR A 29 7.148 -0.118 5.961 1.00 72.44 C
227
+ ATOM 226 CD2 TYR A 29 8.305 -1.232 4.191 1.00 72.44 C
228
+ ATOM 227 CE1 TYR A 29 8.359 0.256 6.527 1.00 72.44 C
229
+ ATOM 228 CE2 TYR A 29 9.523 -0.863 4.746 1.00 72.44 C
230
+ ATOM 229 OH TYR A 29 10.750 0.248 6.469 1.00 72.44 O
231
+ ATOM 230 CZ TYR A 29 9.547 -0.121 5.914 1.00 72.44 C
232
+ ATOM 231 N PHE A 30 3.107 -2.768 3.734 1.00 68.50 N
233
+ ATOM 232 CA PHE A 30 1.667 -2.764 3.508 1.00 68.50 C
234
+ ATOM 233 C PHE A 30 0.969 -3.748 4.438 1.00 68.50 C
235
+ ATOM 234 CB PHE A 30 1.351 -3.105 2.049 1.00 68.50 C
236
+ ATOM 235 O PHE A 30 -0.056 -3.424 5.039 1.00 68.50 O
237
+ ATOM 236 CG PHE A 30 -0.122 -3.172 1.747 1.00 68.50 C
238
+ ATOM 237 CD1 PHE A 30 -0.782 -4.395 1.699 1.00 68.50 C
239
+ ATOM 238 CD2 PHE A 30 -0.847 -2.010 1.510 1.00 68.50 C
240
+ ATOM 239 CE1 PHE A 30 -2.145 -4.457 1.420 1.00 68.50 C
241
+ ATOM 240 CE2 PHE A 30 -2.209 -2.066 1.229 1.00 68.50 C
242
+ ATOM 241 CZ PHE A 30 -2.857 -3.291 1.185 1.00 68.50 C
243
+ ATOM 242 N LYS A 31 1.448 -4.918 4.637 1.00 72.25 N
244
+ ATOM 243 CA LYS A 31 0.900 -5.941 5.523 1.00 72.25 C
245
+ ATOM 244 C LYS A 31 0.985 -5.504 6.984 1.00 72.25 C
246
+ ATOM 245 CB LYS A 31 1.632 -7.270 5.332 1.00 72.25 C
247
+ ATOM 246 O LYS A 31 0.083 -5.785 7.773 1.00 72.25 O
248
+ ATOM 247 CG LYS A 31 1.194 -8.039 4.098 1.00 72.25 C
249
+ ATOM 248 CD LYS A 31 1.877 -9.398 4.016 1.00 72.25 C
250
+ ATOM 249 CE LYS A 31 1.450 -10.172 2.775 1.00 72.25 C
251
+ ATOM 250 NZ LYS A 31 2.129 -11.500 2.686 1.00 72.25 N
252
+ ATOM 251 N LEU A 32 2.051 -4.824 7.207 1.00 73.88 N
253
+ ATOM 252 CA LEU A 32 2.254 -4.324 8.562 1.00 73.88 C
254
+ ATOM 253 C LEU A 32 1.211 -3.271 8.922 1.00 73.88 C
255
+ ATOM 254 CB LEU A 32 3.660 -3.738 8.711 1.00 73.88 C
256
+ ATOM 255 O LEU A 32 0.643 -3.299 10.016 1.00 73.88 O
257
+ ATOM 256 CG LEU A 32 4.613 -4.484 9.648 1.00 73.88 C
258
+ ATOM 257 CD1 LEU A 32 6.000 -4.582 9.031 1.00 73.88 C
259
+ ATOM 258 CD2 LEU A 32 4.676 -3.797 11.008 1.00 73.88 C
260
+ ATOM 259 N ILE A 33 1.029 -2.385 7.984 1.00 69.56 N
261
+ ATOM 260 CA ILE A 33 0.092 -1.285 8.180 1.00 69.56 C
262
+ ATOM 261 C ILE A 33 -1.338 -1.819 8.188 1.00 69.56 C
263
+ ATOM 262 CB ILE A 33 0.256 -0.201 7.090 1.00 69.56 C
264
+ ATOM 263 O ILE A 33 -2.160 -1.408 9.008 1.00 69.56 O
265
+ ATOM 264 CG1 ILE A 33 1.632 0.466 7.203 1.00 69.56 C
266
+ ATOM 265 CG2 ILE A 33 -0.866 0.837 7.188 1.00 69.56 C
267
+ ATOM 266 CD1 ILE A 33 1.890 1.536 6.152 1.00 69.56 C
268
+ ATOM 267 N ALA A 34 -1.684 -2.633 7.230 1.00 67.31 N
269
+ ATOM 268 CA ALA A 34 -2.986 -3.291 7.156 1.00 67.31 C
270
+ ATOM 269 C ALA A 34 -3.277 -4.074 8.430 1.00 67.31 C
271
+ ATOM 270 CB ALA A 34 -3.047 -4.215 5.941 1.00 67.31 C
272
+ ATOM 271 O ALA A 34 -4.391 -4.023 8.961 1.00 67.31 O
273
+ ATOM 272 N ASN A 35 -2.275 -4.828 8.922 1.00 72.81 N
274
+ ATOM 273 CA ASN A 35 -2.416 -5.586 10.156 1.00 72.81 C
275
+ ATOM 274 C ASN A 35 -2.572 -4.664 11.367 1.00 72.81 C
276
+ ATOM 275 CB ASN A 35 -1.219 -6.520 10.352 1.00 72.81 C
277
+ ATOM 276 O ASN A 35 -3.354 -4.953 12.273 1.00 72.81 O
278
+ ATOM 277 CG ASN A 35 -1.335 -7.793 9.547 1.00 72.81 C
279
+ ATOM 278 ND2 ASN A 35 -0.233 -8.523 9.430 1.00 72.81 N
280
+ ATOM 279 OD1 ASN A 35 -2.406 -8.117 9.023 1.00 72.81 O
281
+ ATOM 280 N ALA A 36 -1.840 -3.586 11.406 1.00 73.81 N
282
+ ATOM 281 CA ALA A 36 -1.876 -2.607 12.484 1.00 73.81 C
283
+ ATOM 282 C ALA A 36 -3.223 -1.891 12.531 1.00 73.81 C
284
+ ATOM 283 CB ALA A 36 -0.743 -1.598 12.328 1.00 73.81 C
285
+ ATOM 284 O ALA A 36 -3.738 -1.593 13.609 1.00 73.81 O
286
+ ATOM 285 N LYS A 37 -3.803 -1.766 11.359 1.00 66.00 N
287
+ ATOM 286 CA LYS A 37 -5.008 -0.945 11.266 1.00 66.00 C
288
+ ATOM 287 C LYS A 37 -6.250 -1.812 11.094 1.00 66.00 C
289
+ ATOM 288 CB LYS A 37 -4.891 0.045 10.102 1.00 66.00 C
290
+ ATOM 289 O LYS A 37 -7.371 -1.298 11.039 1.00 66.00 O
291
+ ATOM 290 CG LYS A 37 -3.773 1.064 10.273 1.00 66.00 C
292
+ ATOM 291 CD LYS A 37 -4.152 2.150 11.266 1.00 66.00 C
293
+ ATOM 292 CE LYS A 37 -3.102 3.252 11.320 1.00 66.00 C
294
+ ATOM 293 NZ LYS A 37 -3.361 4.215 12.438 1.00 66.00 N
295
+ ATOM 294 N THR A 38 -6.109 -3.105 11.180 1.00 71.06 N
296
+ ATOM 295 CA THR A 38 -7.199 -4.066 11.047 1.00 71.06 C
297
+ ATOM 296 C THR A 38 -8.031 -3.775 9.805 1.00 71.06 C
298
+ ATOM 297 CB THR A 38 -8.109 -4.059 12.289 1.00 71.06 C
299
+ ATOM 298 O THR A 38 -9.258 -3.818 9.852 1.00 71.06 O
300
+ ATOM 299 CG2 THR A 38 -7.656 -5.102 13.312 1.00 71.06 C
301
+ ATOM 300 OG1 THR A 38 -8.062 -2.762 12.898 1.00 71.06 O
302
+ ATOM 301 N VAL A 39 -7.395 -3.213 8.766 1.00 62.97 N
303
+ ATOM 302 CA VAL A 39 -8.070 -2.854 7.527 1.00 62.97 C
304
+ ATOM 303 C VAL A 39 -7.758 -3.885 6.449 1.00 62.97 C
305
+ ATOM 304 CB VAL A 39 -7.672 -1.439 7.051 1.00 62.97 C
306
+ ATOM 305 O VAL A 39 -6.676 -4.477 6.441 1.00 62.97 O
307
+ ATOM 306 CG1 VAL A 39 -8.359 -0.368 7.895 1.00 62.97 C
308
+ ATOM 307 CG2 VAL A 39 -6.152 -1.271 7.105 1.00 62.97 C
309
+ ATOM 308 N GLU A 40 -8.812 -4.383 5.789 1.00 59.34 N
310
+ ATOM 309 CA GLU A 40 -8.633 -5.242 4.625 1.00 59.34 C
311
+ ATOM 310 C GLU A 40 -8.391 -4.422 3.363 1.00 59.34 C
312
+ ATOM 311 CB GLU A 40 -9.859 -6.148 4.434 1.00 59.34 C
313
+ ATOM 312 O GLU A 40 -9.219 -3.594 2.984 1.00 59.34 O
314
+ ATOM 313 CG GLU A 40 -9.695 -7.535 5.043 1.00 59.34 C
315
+ ATOM 314 CD GLU A 40 -10.703 -8.539 4.520 1.00 59.34 C
316
+ ATOM 315 OE1 GLU A 40 -10.383 -9.750 4.441 1.00 59.34 O
317
+ ATOM 316 OE2 GLU A 40 -11.836 -8.117 4.184 1.00 59.34 O
318
+ ATOM 317 N GLY A 41 -7.156 -3.988 3.158 1.00 56.31 N
319
+ ATOM 318 CA GLY A 41 -6.785 -3.098 2.070 1.00 56.31 C
320
+ ATOM 319 C GLY A 41 -6.641 -3.811 0.738 1.00 56.31 C
321
+ ATOM 320 O GLY A 41 -6.578 -5.039 0.690 1.00 56.31 O
322
+ ATOM 321 N VAL A 42 -7.172 -3.283 -0.350 1.00 53.38 N
323
+ ATOM 322 CA VAL A 42 -7.090 -3.760 -1.727 1.00 53.38 C
324
+ ATOM 323 C VAL A 42 -5.875 -3.139 -2.416 1.00 53.38 C
325
+ ATOM 324 CB VAL A 42 -8.375 -3.434 -2.518 1.00 53.38 C
326
+ ATOM 325 O VAL A 42 -5.590 -1.953 -2.234 1.00 53.38 O
327
+ ATOM 326 CG1 VAL A 42 -8.297 -4.000 -3.934 1.00 53.38 C
328
+ ATOM 327 CG2 VAL A 42 -9.602 -3.979 -1.788 1.00 53.38 C
329
+ ATOM 328 N TRP A 43 -5.031 -4.094 -3.033 1.00 56.75 N
330
+ ATOM 329 CA TRP A 43 -3.842 -3.791 -3.824 1.00 56.75 C
331
+ ATOM 330 C TRP A 43 -4.223 -3.297 -5.215 1.00 56.75 C
332
+ ATOM 331 CB TRP A 43 -2.941 -5.023 -3.936 1.00 56.75 C
333
+ ATOM 332 O TRP A 43 -4.969 -3.965 -5.934 1.00 56.75 O
334
+ ATOM 333 CG TRP A 43 -1.966 -5.172 -2.807 1.00 56.75 C
335
+ ATOM 334 CD1 TRP A 43 -2.215 -5.684 -1.563 1.00 56.75 C
336
+ ATOM 335 CD2 TRP A 43 -0.585 -4.801 -2.818 1.00 56.75 C
337
+ ATOM 336 CE2 TRP A 43 -0.057 -5.113 -1.546 1.00 56.75 C
338
+ ATOM 337 CE3 TRP A 43 0.259 -4.230 -3.781 1.00 56.75 C
339
+ ATOM 338 NE1 TRP A 43 -1.071 -5.652 -0.800 1.00 56.75 N
340
+ ATOM 339 CH2 TRP A 43 2.082 -4.320 -2.172 1.00 56.75 C
341
+ ATOM 340 CZ2 TRP A 43 1.278 -4.875 -1.212 1.00 56.75 C
342
+ ATOM 341 CZ3 TRP A 43 1.588 -3.994 -3.447 1.00 56.75 C
343
+ ATOM 342 N THR A 44 -4.168 -1.893 -5.309 1.00 54.59 N
344
+ ATOM 343 CA THR A 44 -4.344 -1.528 -6.711 1.00 54.59 C
345
+ ATOM 344 C THR A 44 -3.064 -0.916 -7.273 1.00 54.59 C
346
+ ATOM 345 CB THR A 44 -5.512 -0.541 -6.891 1.00 54.59 C
347
+ ATOM 346 O THR A 44 -2.449 -0.056 -6.637 1.00 54.59 O
348
+ ATOM 347 CG2 THR A 44 -6.316 -0.861 -8.148 1.00 54.59 C
349
+ ATOM 348 OG1 THR A 44 -6.375 -0.620 -5.750 1.00 54.59 O
350
+ ATOM 349 N LEU A 45 -2.551 -1.695 -8.211 1.00 55.91 N
351
+ ATOM 350 CA LEU A 45 -1.321 -1.310 -8.898 1.00 55.91 C
352
+ ATOM 351 C LEU A 45 -1.612 -0.325 -10.023 1.00 55.91 C
353
+ ATOM 352 CB LEU A 45 -0.608 -2.545 -9.453 1.00 55.91 C
354
+ ATOM 353 O LEU A 45 -2.393 -0.626 -10.930 1.00 55.91 O
355
+ ATOM 354 CG LEU A 45 0.821 -2.334 -9.953 1.00 55.91 C
356
+ ATOM 355 CD1 LEU A 45 1.804 -2.375 -8.789 1.00 55.91 C
357
+ ATOM 356 CD2 LEU A 45 1.182 -3.381 -11.008 1.00 55.91 C
358
+ ATOM 357 N LYS A 46 -1.466 1.006 -9.797 1.00 57.56 N
359
+ ATOM 358 CA LYS A 46 -1.563 1.945 -10.906 1.00 57.56 C
360
+ ATOM 359 C LYS A 46 -0.212 2.127 -11.594 1.00 57.56 C
361
+ ATOM 360 CB LYS A 46 -2.092 3.297 -10.430 1.00 57.56 C
362
+ ATOM 361 O LYS A 46 0.815 2.260 -10.930 1.00 57.56 O
363
+ ATOM 362 CG LYS A 46 -3.609 3.377 -10.352 1.00 57.56 C
364
+ ATOM 363 CD LYS A 46 -4.086 4.805 -10.117 1.00 57.56 C
365
+ ATOM 364 CE LYS A 46 -5.602 4.879 -10.008 1.00 57.56 C
366
+ ATOM 365 NZ LYS A 46 -6.074 6.289 -9.852 1.00 57.56 N
367
+ ATOM 366 N ASP A 47 -0.060 1.686 -12.859 1.00 49.91 N
368
+ ATOM 367 CA ASP A 47 1.037 1.572 -13.812 1.00 49.91 C
369
+ ATOM 368 C ASP A 47 1.888 2.840 -13.828 1.00 49.91 C
370
+ ATOM 369 CB ASP A 47 0.498 1.286 -15.219 1.00 49.91 C
371
+ ATOM 370 O ASP A 47 3.100 2.777 -14.047 1.00 49.91 O
372
+ ATOM 371 CG ASP A 47 0.661 -0.166 -15.633 1.00 49.91 C
373
+ ATOM 372 OD1 ASP A 47 1.535 -0.864 -15.078 1.00 49.91 O
374
+ ATOM 373 OD2 ASP A 47 -0.091 -0.615 -16.531 1.00 49.91 O
375
+ ATOM 374 N GLU A 48 1.427 3.951 -13.156 1.00 55.09 N
376
+ ATOM 375 CA GLU A 48 2.148 5.215 -13.281 1.00 55.09 C
377
+ ATOM 376 C GLU A 48 2.674 5.680 -11.922 1.00 55.09 C
378
+ ATOM 377 CB GLU A 48 1.253 6.293 -13.891 1.00 55.09 C
379
+ ATOM 378 O GLU A 48 3.758 6.258 -11.836 1.00 55.09 O
380
+ ATOM 379 CG GLU A 48 0.872 6.023 -15.344 1.00 55.09 C
381
+ ATOM 380 CD GLU A 48 0.050 7.141 -15.969 1.00 55.09 C
382
+ ATOM 381 OE1 GLU A 48 0.393 7.598 -17.078 1.00 55.09 O
383
+ ATOM 382 OE2 GLU A 48 -0.944 7.562 -15.336 1.00 55.09 O
384
+ ATOM 383 N ILE A 49 2.303 5.121 -10.875 1.00 55.53 N
385
+ ATOM 384 CA ILE A 49 2.598 5.359 -9.461 1.00 55.53 C
386
+ ATOM 385 C ILE A 49 2.031 4.223 -8.617 1.00 55.53 C
387
+ ATOM 386 CB ILE A 49 2.029 6.715 -8.984 1.00 55.53 C
388
+ ATOM 387 O ILE A 49 0.868 3.842 -8.773 1.00 55.53 O
389
+ ATOM 388 CG1 ILE A 49 2.004 7.719 -10.148 1.00 55.53 C
390
+ ATOM 389 CG2 ILE A 49 2.844 7.258 -7.809 1.00 55.53 C
391
+ ATOM 390 CD1 ILE A 49 1.271 9.016 -9.828 1.00 55.53 C
392
+ ATOM 391 N LYS A 50 2.854 3.197 -8.539 1.00 53.91 N
393
+ ATOM 392 CA LYS A 50 2.408 2.025 -7.789 1.00 53.91 C
394
+ ATOM 393 C LYS A 50 1.932 2.410 -6.395 1.00 53.91 C
395
+ ATOM 394 CB LYS A 50 3.531 0.991 -7.695 1.00 53.91 C
396
+ ATOM 395 O LYS A 50 2.744 2.727 -5.520 1.00 53.91 O
397
+ ATOM 396 CG LYS A 50 3.969 0.427 -9.039 1.00 53.91 C
398
+ ATOM 397 CD LYS A 50 4.539 -0.978 -8.898 1.00 53.91 C
399
+ ATOM 398 CE LYS A 50 5.008 -1.530 -10.234 1.00 53.91 C
400
+ ATOM 399 NZ LYS A 50 5.398 -2.969 -10.133 1.00 53.91 N
401
+ ATOM 400 N THR A 51 0.722 2.850 -6.227 1.00 52.81 N
402
+ ATOM 401 CA THR A 51 0.043 3.387 -5.051 1.00 52.81 C
403
+ ATOM 402 C THR A 51 -0.854 2.328 -4.418 1.00 52.81 C
404
+ ATOM 403 CB THR A 51 -0.796 4.629 -5.410 1.00 52.81 C
405
+ ATOM 404 O THR A 51 -1.364 1.443 -5.105 1.00 52.81 O
406
+ ATOM 405 CG2 THR A 51 0.093 5.848 -5.637 1.00 52.81 C
407
+ ATOM 406 OG1 THR A 51 -1.541 4.363 -6.605 1.00 52.81 O
408
+ ATOM 407 N PHE A 52 -0.736 2.238 -3.018 1.00 54.25 N
409
+ ATOM 408 CA PHE A 52 -1.550 1.390 -2.156 1.00 54.25 C
410
+ ATOM 409 C PHE A 52 -2.656 2.197 -1.488 1.00 54.25 C
411
+ ATOM 410 CB PHE A 52 -0.681 0.710 -1.094 1.00 54.25 C
412
+ ATOM 411 O PHE A 52 -2.395 3.252 -0.904 1.00 54.25 O
413
+ ATOM 412 CG PHE A 52 -1.411 -0.326 -0.283 1.00 54.25 C
414
+ ATOM 413 CD1 PHE A 52 -1.940 -0.010 0.962 1.00 54.25 C
415
+ ATOM 414 CD2 PHE A 52 -1.570 -1.618 -0.768 1.00 54.25 C
416
+ ATOM 415 CE1 PHE A 52 -2.617 -0.967 1.714 1.00 54.25 C
417
+ ATOM 416 CE2 PHE A 52 -2.246 -2.580 -0.022 1.00 54.25 C
418
+ ATOM 417 CZ PHE A 52 -2.768 -2.252 1.219 1.00 54.25 C
419
+ ATOM 418 N THR A 53 -3.883 1.797 -1.814 1.00 52.25 N
420
+ ATOM 419 CA THR A 53 -5.012 2.449 -1.159 1.00 52.25 C
421
+ ATOM 420 C THR A 53 -5.664 1.511 -0.149 1.00 52.25 C
422
+ ATOM 421 CB THR A 53 -6.059 2.914 -2.186 1.00 52.25 C
423
+ ATOM 422 O THR A 53 -5.953 0.354 -0.463 1.00 52.25 O
424
+ ATOM 423 CG2 THR A 53 -7.164 3.727 -1.515 1.00 52.25 C
425
+ ATOM 424 OG1 THR A 53 -5.422 3.725 -3.180 1.00 52.25 O
426
+ ATOM 425 N VAL A 54 -5.562 1.837 1.148 1.00 48.62 N
427
+ ATOM 426 CA VAL A 54 -6.250 1.091 2.197 1.00 48.62 C
428
+ ATOM 427 C VAL A 54 -7.574 1.773 2.535 1.00 48.62 C
429
+ ATOM 428 CB VAL A 54 -5.379 0.961 3.467 1.00 48.62 C
430
+ ATOM 429 O VAL A 54 -7.602 2.965 2.852 1.00 48.62 O
431
+ ATOM 430 CG1 VAL A 54 -6.113 0.169 4.547 1.00 48.62 C
432
+ ATOM 431 CG2 VAL A 54 -4.043 0.302 3.131 1.00 48.62 C
433
+ ATOM 432 N THR A 55 -8.656 1.109 2.004 1.00 48.12 N
434
+ ATOM 433 CA THR A 55 -9.953 1.722 2.277 1.00 48.12 C
435
+ ATOM 434 C THR A 55 -10.562 1.145 3.551 1.00 48.12 C
436
+ ATOM 435 CB THR A 55 -10.930 1.521 1.101 1.00 48.12 C
437
+ ATOM 436 O THR A 55 -10.453 -0.055 3.812 1.00 48.12 O
438
+ ATOM 437 CG2 THR A 55 -11.227 2.842 0.402 1.00 48.12 C
439
+ ATOM 438 OG1 THR A 55 -10.344 0.615 0.156 1.00 48.12 O
440
+ ATOM 439 N GLU A 56 -10.508 1.790 4.781 1.00 47.69 N
441
+ ATOM 440 CA GLU A 56 -11.336 1.488 5.949 1.00 47.69 C
442
+ ATOM 441 C GLU A 56 -12.758 1.108 5.539 1.00 47.69 C
443
+ ATOM 442 CB GLU A 56 -11.367 2.680 6.906 1.00 47.69 C
444
+ ATOM 443 O GLU A 56 -13.320 1.707 4.625 1.00 47.69 O
445
+ ATOM 444 CG GLU A 56 -10.328 2.600 8.023 1.00 47.69 C
446
+ ATOM 445 CD GLU A 56 -10.453 3.725 9.039 1.00 47.69 C
447
+ ATOM 446 OE1 GLU A 56 -9.797 3.658 10.102 1.00 47.69 O
448
+ ATOM 447 OE2 GLU A 56 -11.219 4.680 8.766 1.00 47.69 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_018_alphafold2_ptm_model_1_seed_000_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_018_alphafold2_ptm_model_1_seed_000.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 58.61875,
6
+ "mean_plddt_core": 62.26636363636363,
7
+ "mean_plddt_switch_3A": 62.194,
8
+ "mean_plddt_switch_2A": 61.855714285714285,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.296959005254378,
12
+ "rmsd_switch_3A": 9.06703960392754,
13
+ "rmsd_switch_2A": 9.316821804823839,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39674,
18
+ "tmalign_tm2": 0.39674,
19
+ "tmalign_aligned_len": 37,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 2.6693753282940995,
25
+ "rmsd_switch_3A": 2.7803408473350264,
26
+ "rmsd_switch_2A": 2.7646880952550217,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.57111,
31
+ "tmalign_tm2": 0.57111,
32
+ "tmalign_aligned_len": 51,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_019_alphafold2_ptm_model_5_seed_003.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -13.594 8.117 10.727 1.00 49.72 N
3
+ ATOM 2 CA THR A 1 -12.148 8.047 10.898 1.00 49.72 C
4
+ ATOM 3 C THR A 1 -11.469 7.605 9.602 1.00 49.72 C
5
+ ATOM 4 CB THR A 1 -11.766 7.074 12.031 1.00 49.72 C
6
+ ATOM 5 O THR A 1 -11.969 6.723 8.906 1.00 49.72 O
7
+ ATOM 6 CG2 THR A 1 -10.414 7.438 12.633 1.00 49.72 C
8
+ ATOM 7 OG1 THR A 1 -12.766 7.137 13.062 1.00 49.72 O
9
+ ATOM 8 N THR A 2 -10.867 8.492 8.883 1.00 46.81 N
10
+ ATOM 9 CA THR A 2 -10.133 8.234 7.645 1.00 46.81 C
11
+ ATOM 10 C THR A 2 -8.727 7.723 7.945 1.00 46.81 C
12
+ ATOM 11 CB THR A 2 -10.047 9.492 6.770 1.00 46.81 C
13
+ ATOM 12 O THR A 2 -8.039 8.266 8.812 1.00 46.81 O
14
+ ATOM 13 CG2 THR A 2 -9.828 9.133 5.305 1.00 46.81 C
15
+ ATOM 14 OG1 THR A 2 -11.273 10.234 6.891 1.00 46.81 O
16
+ ATOM 15 N TYR A 3 -8.508 6.438 7.879 1.00 39.81 N
17
+ ATOM 16 CA TYR A 3 -7.156 5.930 8.062 1.00 39.81 C
18
+ ATOM 17 C TYR A 3 -6.371 5.977 6.758 1.00 39.81 C
19
+ ATOM 18 CB TYR A 3 -7.188 4.496 8.602 1.00 39.81 C
20
+ ATOM 19 O TYR A 3 -6.945 5.824 5.676 1.00 39.81 O
21
+ ATOM 20 CG TYR A 3 -7.852 4.367 9.953 1.00 39.81 C
22
+ ATOM 21 CD1 TYR A 3 -7.129 4.559 11.125 1.00 39.81 C
23
+ ATOM 22 CD2 TYR A 3 -9.203 4.051 10.055 1.00 39.81 C
24
+ ATOM 23 CE1 TYR A 3 -7.738 4.441 12.367 1.00 39.81 C
25
+ ATOM 24 CE2 TYR A 3 -9.820 3.930 11.289 1.00 39.81 C
26
+ ATOM 25 OH TYR A 3 -9.688 4.008 13.672 1.00 39.81 O
27
+ ATOM 26 CZ TYR A 3 -9.086 4.125 12.445 1.00 39.81 C
28
+ ATOM 27 N LYS A 4 -5.320 6.703 6.820 1.00 48.53 N
29
+ ATOM 28 CA LYS A 4 -4.371 6.715 5.711 1.00 48.53 C
30
+ ATOM 29 C LYS A 4 -3.273 5.676 5.918 1.00 48.53 C
31
+ ATOM 30 CB LYS A 4 -3.752 8.102 5.551 1.00 48.53 C
32
+ ATOM 31 O LYS A 4 -2.656 5.617 6.980 1.00 48.53 O
33
+ ATOM 32 CG LYS A 4 -2.992 8.297 4.246 1.00 48.53 C
34
+ ATOM 33 CD LYS A 4 -2.480 9.719 4.098 1.00 48.53 C
35
+ ATOM 34 CE LYS A 4 -1.793 9.938 2.758 1.00 48.53 C
36
+ ATOM 35 NZ LYS A 4 -1.271 11.328 2.619 1.00 48.53 N
37
+ ATOM 36 N LEU A 5 -3.420 4.555 5.133 1.00 51.38 N
38
+ ATOM 37 CA LEU A 5 -2.326 3.588 5.164 1.00 51.38 C
39
+ ATOM 38 C LEU A 5 -1.329 3.859 4.043 1.00 51.38 C
40
+ ATOM 39 CB LEU A 5 -2.867 2.160 5.051 1.00 51.38 C
41
+ ATOM 40 O LEU A 5 -1.712 3.943 2.875 1.00 51.38 O
42
+ ATOM 41 CG LEU A 5 -1.953 1.045 5.559 1.00 51.38 C
43
+ ATOM 42 CD1 LEU A 5 -2.039 0.940 7.078 1.00 51.38 C
44
+ ATOM 43 CD2 LEU A 5 -2.316 -0.284 4.902 1.00 51.38 C
45
+ ATOM 44 N ILE A 6 -0.239 4.395 4.410 1.00 55.81 N
46
+ ATOM 45 CA ILE A 6 0.851 4.629 3.469 1.00 55.81 C
47
+ ATOM 46 C ILE A 6 1.872 3.498 3.566 1.00 55.81 C
48
+ ATOM 47 CB ILE A 6 1.534 5.992 3.725 1.00 55.81 C
49
+ ATOM 48 O ILE A 6 2.369 3.195 4.656 1.00 55.81 O
50
+ ATOM 49 CG1 ILE A 6 0.515 7.133 3.604 1.00 55.81 C
51
+ ATOM 50 CG2 ILE A 6 2.703 6.199 2.758 1.00 55.81 C
52
+ ATOM 51 CD1 ILE A 6 1.081 8.508 3.938 1.00 55.81 C
53
+ ATOM 52 N LEU A 7 1.770 2.615 2.576 1.00 56.00 N
54
+ ATOM 53 CA LEU A 7 2.809 1.591 2.566 1.00 56.00 C
55
+ ATOM 54 C LEU A 7 3.992 2.025 1.708 1.00 56.00 C
56
+ ATOM 55 CB LEU A 7 2.250 0.263 2.049 1.00 56.00 C
57
+ ATOM 56 O LEU A 7 3.811 2.492 0.582 1.00 56.00 O
58
+ ATOM 57 CG LEU A 7 1.267 -0.463 2.969 1.00 56.00 C
59
+ ATOM 58 CD1 LEU A 7 0.413 -1.439 2.168 1.00 56.00 C
60
+ ATOM 59 CD2 LEU A 7 2.014 -1.188 4.082 1.00 56.00 C
61
+ ATOM 60 N ASN A 8 5.000 2.477 2.320 1.00 53.59 N
62
+ ATOM 61 CA ASN A 8 6.230 2.711 1.567 1.00 53.59 C
63
+ ATOM 62 C ASN A 8 6.816 1.406 1.034 1.00 53.59 C
64
+ ATOM 63 CB ASN A 8 7.258 3.441 2.434 1.00 53.59 C
65
+ ATOM 64 O ASN A 8 7.172 0.517 1.811 1.00 53.59 O
66
+ ATOM 65 CG ASN A 8 8.211 4.289 1.616 1.00 53.59 C
67
+ ATOM 66 ND2 ASN A 8 8.773 5.320 2.238 1.00 53.59 N
68
+ ATOM 67 OD1 ASN A 8 8.445 4.020 0.435 1.00 53.59 O
69
+ ATOM 68 N LEU A 9 6.551 1.056 -0.082 1.00 49.84 N
70
+ ATOM 69 CA LEU A 9 7.016 -0.174 -0.713 1.00 49.84 C
71
+ ATOM 70 C LEU A 9 8.539 -0.284 -0.635 1.00 49.84 C
72
+ ATOM 71 CB LEU A 9 6.566 -0.232 -2.176 1.00 49.84 C
73
+ ATOM 72 O LEU A 9 9.086 -1.385 -0.710 1.00 49.84 O
74
+ ATOM 73 CG LEU A 9 5.062 -0.409 -2.414 1.00 49.84 C
75
+ ATOM 74 CD1 LEU A 9 4.695 0.034 -3.826 1.00 49.84 C
76
+ ATOM 75 CD2 LEU A 9 4.652 -1.858 -2.178 1.00 49.84 C
77
+ ATOM 76 N LYS A 10 9.227 0.757 -0.478 1.00 54.72 N
78
+ ATOM 77 CA LYS A 10 10.672 0.613 -0.311 1.00 54.72 C
79
+ ATOM 78 C LYS A 10 11.008 -0.018 1.037 1.00 54.72 C
80
+ ATOM 79 CB LYS A 10 11.367 1.970 -0.443 1.00 54.72 C
81
+ ATOM 80 O LYS A 10 11.984 -0.765 1.152 1.00 54.72 O
82
+ ATOM 81 CG LYS A 10 12.117 2.156 -1.754 1.00 54.72 C
83
+ ATOM 82 CD LYS A 10 12.844 3.494 -1.797 1.00 54.72 C
84
+ ATOM 83 CE LYS A 10 13.555 3.701 -3.127 1.00 54.72 C
85
+ ATOM 84 NZ LYS A 10 14.328 4.980 -3.145 1.00 54.72 N
86
+ ATOM 85 N GLN A 11 10.125 0.157 2.031 1.00 48.88 N
87
+ ATOM 86 CA GLN A 11 10.438 -0.429 3.332 1.00 48.88 C
88
+ ATOM 87 C GLN A 11 9.734 -1.768 3.518 1.00 48.88 C
89
+ ATOM 88 CB GLN A 11 10.055 0.530 4.461 1.00 48.88 C
90
+ ATOM 89 O GLN A 11 9.969 -2.471 4.500 1.00 48.88 O
91
+ ATOM 90 CG GLN A 11 10.984 1.729 4.590 1.00 48.88 C
92
+ ATOM 91 CD GLN A 11 10.945 2.354 5.973 1.00 48.88 C
93
+ ATOM 92 NE2 GLN A 11 11.383 3.605 6.070 1.00 48.88 N
94
+ ATOM 93 OE1 GLN A 11 10.531 1.717 6.945 1.00 48.88 O
95
+ ATOM 94 N ALA A 12 8.703 -2.061 2.711 1.00 51.53 N
96
+ ATOM 95 CA ALA A 12 8.016 -3.348 2.789 1.00 51.53 C
97
+ ATOM 96 C ALA A 12 8.961 -4.492 2.441 1.00 51.53 C
98
+ ATOM 97 CB ALA A 12 6.801 -3.363 1.864 1.00 51.53 C
99
+ ATOM 98 O ALA A 12 9.828 -4.352 1.575 1.00 51.53 O
100
+ ATOM 99 N LYS A 13 9.828 -4.793 3.377 1.00 48.12 N
101
+ ATOM 100 CA LYS A 13 10.844 -5.840 3.404 1.00 48.12 C
102
+ ATOM 101 C LYS A 13 11.305 -6.199 1.994 1.00 48.12 C
103
+ ATOM 102 CB LYS A 13 10.320 -7.086 4.117 1.00 48.12 C
104
+ ATOM 103 O LYS A 13 10.477 -6.418 1.105 1.00 48.12 O
105
+ ATOM 104 CG LYS A 13 10.414 -7.016 5.637 1.00 48.12 C
106
+ ATOM 105 CD LYS A 13 10.195 -8.383 6.273 1.00 48.12 C
107
+ ATOM 106 CE LYS A 13 10.266 -8.312 7.793 1.00 48.12 C
108
+ ATOM 107 NZ LYS A 13 10.156 -9.664 8.414 1.00 48.12 N
109
+ ATOM 108 N GLU A 14 12.109 -5.406 1.366 1.00 35.88 N
110
+ ATOM 109 CA GLU A 14 13.000 -5.500 0.217 1.00 35.88 C
111
+ ATOM 110 C GLU A 14 12.891 -6.863 -0.458 1.00 35.88 C
112
+ ATOM 111 CB GLU A 14 14.453 -5.242 0.642 1.00 35.88 C
113
+ ATOM 112 O GLU A 14 12.969 -6.965 -1.684 1.00 35.88 O
114
+ ATOM 113 CG GLU A 14 14.820 -3.766 0.690 1.00 35.88 C
115
+ ATOM 114 CD GLU A 14 16.297 -3.527 1.002 1.00 35.88 C
116
+ ATOM 115 OE1 GLU A 14 16.891 -2.586 0.432 1.00 35.88 O
117
+ ATOM 116 OE2 GLU A 14 16.844 -4.289 1.823 1.00 35.88 O
118
+ ATOM 117 N GLU A 15 12.320 -7.898 0.249 1.00 45.94 N
119
+ ATOM 118 CA GLU A 15 12.344 -9.164 -0.481 1.00 45.94 C
120
+ ATOM 119 C GLU A 15 11.055 -9.367 -1.275 1.00 45.94 C
121
+ ATOM 120 CB GLU A 15 12.562 -10.336 0.479 1.00 45.94 C
122
+ ATOM 121 O GLU A 15 11.078 -9.914 -2.381 1.00 45.94 O
123
+ ATOM 122 CG GLU A 15 13.539 -11.383 -0.035 1.00 45.94 C
124
+ ATOM 123 CD GLU A 15 14.070 -12.289 1.060 1.00 45.94 C
125
+ ATOM 124 OE1 GLU A 15 13.500 -13.383 1.270 1.00 45.94 O
126
+ ATOM 125 OE2 GLU A 15 15.070 -11.906 1.712 1.00 45.94 O
127
+ ATOM 126 N ALA A 16 9.945 -8.820 -0.861 1.00 47.34 N
128
+ ATOM 127 CA ALA A 16 8.703 -9.047 -1.587 1.00 47.34 C
129
+ ATOM 128 C ALA A 16 8.508 -8.000 -2.682 1.00 47.34 C
130
+ ATOM 129 CB ALA A 16 7.516 -9.031 -0.625 1.00 47.34 C
131
+ ATOM 130 O ALA A 16 7.957 -8.305 -3.746 1.00 47.34 O
132
+ ATOM 131 N ILE A 17 9.344 -6.879 -2.607 1.00 44.59 N
133
+ ATOM 132 CA ILE A 17 9.141 -5.828 -3.596 1.00 44.59 C
134
+ ATOM 133 C ILE A 17 10.125 -6.004 -4.746 1.00 44.59 C
135
+ ATOM 134 CB ILE A 17 9.297 -4.422 -2.969 1.00 44.59 C
136
+ ATOM 135 O ILE A 17 9.820 -5.656 -5.891 1.00 44.59 O
137
+ ATOM 136 CG1 ILE A 17 8.516 -4.340 -1.652 1.00 44.59 C
138
+ ATOM 137 CG2 ILE A 17 8.836 -3.340 -3.949 1.00 44.59 C
139
+ ATOM 138 CD1 ILE A 17 8.688 -3.020 -0.913 1.00 44.59 C
140
+ ATOM 139 N LYS A 18 11.406 -6.449 -4.551 1.00 47.03 N
141
+ ATOM 140 CA LYS A 18 12.219 -6.594 -5.754 1.00 47.03 C
142
+ ATOM 141 C LYS A 18 11.477 -7.379 -6.832 1.00 47.03 C
143
+ ATOM 142 CB LYS A 18 13.547 -7.281 -5.422 1.00 47.03 C
144
+ ATOM 143 O LYS A 18 11.680 -7.145 -8.023 1.00 47.03 O
145
+ ATOM 144 CG LYS A 18 14.711 -6.320 -5.234 1.00 47.03 C
146
+ ATOM 145 CD LYS A 18 16.016 -7.062 -4.973 1.00 47.03 C
147
+ ATOM 146 CE LYS A 18 17.172 -6.102 -4.734 1.00 47.03 C
148
+ ATOM 147 NZ LYS A 18 18.469 -6.828 -4.539 1.00 47.03 N
149
+ ATOM 148 N GLU A 19 10.367 -7.973 -6.480 1.00 51.59 N
150
+ ATOM 149 CA GLU A 19 9.656 -8.719 -7.512 1.00 51.59 C
151
+ ATOM 150 C GLU A 19 8.359 -8.016 -7.910 1.00 51.59 C
152
+ ATOM 151 CB GLU A 19 9.352 -10.141 -7.039 1.00 51.59 C
153
+ ATOM 152 O GLU A 19 7.641 -8.477 -8.797 1.00 51.59 O
154
+ ATOM 153 CG GLU A 19 10.508 -11.109 -7.230 1.00 51.59 C
155
+ ATOM 154 CD GLU A 19 10.148 -12.555 -6.895 1.00 51.59 C
156
+ ATOM 155 OE1 GLU A 19 9.766 -13.312 -7.812 1.00 51.59 O
157
+ ATOM 156 OE2 GLU A 19 10.250 -12.922 -5.703 1.00 51.59 O
158
+ ATOM 157 N LEU A 20 8.109 -6.910 -7.246 1.00 51.81 N
159
+ ATOM 158 CA LEU A 20 6.879 -6.305 -7.742 1.00 51.81 C
160
+ ATOM 159 C LEU A 20 7.074 -5.758 -9.156 1.00 51.81 C
161
+ ATOM 160 CB LEU A 20 6.422 -5.180 -6.809 1.00 51.81 C
162
+ ATOM 161 O LEU A 20 7.844 -4.816 -9.359 1.00 51.81 O
163
+ ATOM 162 CG LEU A 20 5.496 -5.586 -5.660 1.00 51.81 C
164
+ ATOM 163 CD1 LEU A 20 5.809 -4.770 -4.410 1.00 51.81 C
165
+ ATOM 164 CD2 LEU A 20 4.035 -5.414 -6.066 1.00 51.81 C
166
+ ATOM 165 N VAL A 21 7.242 -6.527 -10.000 1.00 54.41 N
167
+ ATOM 166 CA VAL A 21 7.598 -6.332 -11.406 1.00 54.41 C
168
+ ATOM 167 C VAL A 21 6.480 -5.578 -12.125 1.00 54.41 C
169
+ ATOM 168 CB VAL A 21 7.875 -7.676 -12.109 1.00 54.41 C
170
+ ATOM 169 O VAL A 21 6.742 -4.758 -13.008 1.00 54.41 O
171
+ ATOM 170 CG1 VAL A 21 9.367 -7.840 -12.391 1.00 54.41 C
172
+ ATOM 171 CG2 VAL A 21 7.355 -8.836 -11.273 1.00 54.41 C
173
+ ATOM 172 N ASP A 22 5.211 -5.469 -11.453 1.00 62.78 N
174
+ ATOM 173 CA ASP A 22 4.145 -4.820 -12.211 1.00 62.78 C
175
+ ATOM 174 C ASP A 22 3.055 -4.293 -11.281 1.00 62.78 C
176
+ ATOM 175 CB ASP A 22 3.545 -5.793 -13.227 1.00 62.78 C
177
+ ATOM 176 O ASP A 22 2.941 -4.730 -10.133 1.00 62.78 O
178
+ ATOM 177 CG ASP A 22 2.717 -6.891 -12.586 1.00 62.78 C
179
+ ATOM 178 OD1 ASP A 22 3.277 -7.949 -12.234 1.00 62.78 O
180
+ ATOM 179 OD2 ASP A 22 1.491 -6.695 -12.430 1.00 62.78 O
181
+ ATOM 180 N ALA A 23 2.453 -3.189 -11.648 1.00 63.91 N
182
+ ATOM 181 CA ALA A 23 1.386 -2.467 -10.969 1.00 63.91 C
183
+ ATOM 182 C ALA A 23 0.285 -3.422 -10.508 1.00 63.91 C
184
+ ATOM 183 CB ALA A 23 0.804 -1.387 -11.875 1.00 63.91 C
185
+ ATOM 184 O ALA A 23 -0.260 -3.270 -9.414 1.00 63.91 O
186
+ ATOM 185 N GLY A 24 0.075 -4.496 -11.258 1.00 68.88 N
187
+ ATOM 186 CA GLY A 24 -0.964 -5.449 -10.906 1.00 68.88 C
188
+ ATOM 187 C GLY A 24 -0.624 -6.270 -9.672 1.00 68.88 C
189
+ ATOM 188 O GLY A 24 -1.475 -6.477 -8.805 1.00 68.88 O
190
+ ATOM 189 N THR A 25 0.666 -6.719 -9.578 1.00 70.75 N
191
+ ATOM 190 CA THR A 25 1.121 -7.512 -8.445 1.00 70.75 C
192
+ ATOM 191 C THR A 25 1.208 -6.656 -7.184 1.00 70.75 C
193
+ ATOM 192 CB THR A 25 2.492 -8.156 -8.727 1.00 70.75 C
194
+ ATOM 193 O THR A 25 0.875 -7.117 -6.090 1.00 70.75 O
195
+ ATOM 194 CG2 THR A 25 2.885 -9.125 -7.613 1.00 70.75 C
196
+ ATOM 195 OG1 THR A 25 2.432 -8.867 -9.969 1.00 70.75 O
197
+ ATOM 196 N ALA A 26 1.550 -5.410 -7.395 1.00 67.19 N
198
+ ATOM 197 CA ALA A 26 1.630 -4.477 -6.273 1.00 67.19 C
199
+ ATOM 198 C ALA A 26 0.253 -4.230 -5.664 1.00 67.19 C
200
+ ATOM 199 CB ALA A 26 2.248 -3.154 -6.730 1.00 67.19 C
201
+ ATOM 200 O ALA A 26 0.109 -4.195 -4.438 1.00 67.19 O
202
+ ATOM 201 N GLU A 27 -0.733 -4.141 -6.500 1.00 65.88 N
203
+ ATOM 202 CA GLU A 27 -2.100 -3.918 -6.039 1.00 65.88 C
204
+ ATOM 203 C GLU A 27 -2.607 -5.102 -5.219 1.00 65.88 C
205
+ ATOM 204 CB GLU A 27 -3.033 -3.658 -7.223 1.00 65.88 C
206
+ ATOM 205 O GLU A 27 -3.229 -4.918 -4.172 1.00 65.88 O
207
+ ATOM 206 CG GLU A 27 -4.336 -2.971 -6.844 1.00 65.88 C
208
+ ATOM 207 CD GLU A 27 -5.230 -2.680 -8.039 1.00 65.88 C
209
+ ATOM 208 OE1 GLU A 27 -6.301 -3.320 -8.164 1.00 65.88 O
210
+ ATOM 209 OE2 GLU A 27 -4.863 -1.803 -8.852 1.00 65.88 O
211
+ ATOM 210 N LYS A 28 -2.381 -6.316 -5.738 1.00 74.19 N
212
+ ATOM 211 CA LYS A 28 -2.828 -7.520 -5.043 1.00 74.19 C
213
+ ATOM 212 C LYS A 28 -2.176 -7.641 -3.670 1.00 74.19 C
214
+ ATOM 213 CB LYS A 28 -2.523 -8.766 -5.879 1.00 74.19 C
215
+ ATOM 214 O LYS A 28 -2.832 -8.016 -2.695 1.00 74.19 O
216
+ ATOM 215 CG LYS A 28 -3.492 -8.992 -7.031 1.00 74.19 C
217
+ ATOM 216 CD LYS A 28 -3.193 -10.289 -7.766 1.00 74.19 C
218
+ ATOM 217 CE LYS A 28 -4.133 -10.500 -8.945 1.00 74.19 C
219
+ ATOM 218 NZ LYS A 28 -3.801 -11.734 -9.711 1.00 74.19 N
220
+ ATOM 219 N TYR A 29 -0.865 -7.387 -3.596 1.00 71.81 N
221
+ ATOM 220 CA TYR A 29 -0.124 -7.469 -2.342 1.00 71.81 C
222
+ ATOM 221 C TYR A 29 -0.622 -6.430 -1.346 1.00 71.81 C
223
+ ATOM 222 CB TYR A 29 1.375 -7.281 -2.588 1.00 71.81 C
224
+ ATOM 223 O TYR A 29 -0.795 -6.727 -0.161 1.00 71.81 O
225
+ ATOM 224 CG TYR A 29 2.246 -8.211 -1.776 1.00 71.81 C
226
+ ATOM 225 CD1 TYR A 29 2.764 -7.812 -0.546 1.00 71.81 C
227
+ ATOM 226 CD2 TYR A 29 2.553 -9.484 -2.238 1.00 71.81 C
228
+ ATOM 227 CE1 TYR A 29 3.566 -8.664 0.205 1.00 71.81 C
229
+ ATOM 228 CE2 TYR A 29 3.355 -10.344 -1.496 1.00 71.81 C
230
+ ATOM 229 OH TYR A 29 4.652 -10.773 0.461 1.00 71.81 O
231
+ ATOM 230 CZ TYR A 29 3.857 -9.930 -0.278 1.00 71.81 C
232
+ ATOM 231 N PHE A 30 -1.011 -5.383 -1.847 1.00 69.38 N
233
+ ATOM 232 CA PHE A 30 -1.491 -4.324 -0.967 1.00 69.38 C
234
+ ATOM 233 C PHE A 30 -2.871 -4.660 -0.417 1.00 69.38 C
235
+ ATOM 234 CB PHE A 30 -1.536 -2.984 -1.711 1.00 69.38 C
236
+ ATOM 235 O PHE A 30 -3.135 -4.469 0.772 1.00 69.38 O
237
+ ATOM 236 CG PHE A 30 -0.454 -2.023 -1.298 1.00 69.38 C
238
+ ATOM 237 CD1 PHE A 30 -0.639 -1.168 -0.219 1.00 69.38 C
239
+ ATOM 238 CD2 PHE A 30 0.750 -1.976 -1.989 1.00 69.38 C
240
+ ATOM 239 CE1 PHE A 30 0.361 -0.278 0.166 1.00 69.38 C
241
+ ATOM 240 CE2 PHE A 30 1.754 -1.089 -1.610 1.00 69.38 C
242
+ ATOM 241 CZ PHE A 30 1.557 -0.240 -0.533 1.00 69.38 C
243
+ ATOM 242 N LYS A 31 -3.748 -5.129 -1.262 1.00 71.75 N
244
+ ATOM 243 CA LYS A 31 -5.082 -5.516 -0.815 1.00 71.75 C
245
+ ATOM 244 C LYS A 31 -5.012 -6.613 0.242 1.00 71.75 C
246
+ ATOM 245 CB LYS A 31 -5.934 -5.980 -1.999 1.00 71.75 C
247
+ ATOM 246 O LYS A 31 -5.820 -6.641 1.173 1.00 71.75 O
248
+ ATOM 247 CG LYS A 31 -6.555 -4.844 -2.799 1.00 71.75 C
249
+ ATOM 248 CD LYS A 31 -7.500 -5.367 -3.871 1.00 71.75 C
250
+ ATOM 249 CE LYS A 31 -8.086 -4.238 -4.703 1.00 71.75 C
251
+ ATOM 250 NZ LYS A 31 -8.969 -4.750 -5.797 1.00 71.75 N
252
+ ATOM 251 N LEU A 32 -3.957 -7.422 0.051 1.00 72.81 N
253
+ ATOM 252 CA LEU A 32 -3.768 -8.508 1.007 1.00 72.81 C
254
+ ATOM 253 C LEU A 32 -3.381 -7.961 2.379 1.00 72.81 C
255
+ ATOM 254 CB LEU A 32 -2.691 -9.477 0.510 1.00 72.81 C
256
+ ATOM 255 O LEU A 32 -3.924 -8.391 3.398 1.00 72.81 O
257
+ ATOM 256 CG LEU A 32 -2.572 -10.805 1.268 1.00 72.81 C
258
+ ATOM 257 CD1 LEU A 32 -3.512 -11.844 0.669 1.00 72.81 C
259
+ ATOM 258 CD2 LEU A 32 -1.131 -11.297 1.247 1.00 72.81 C
260
+ ATOM 259 N ILE A 33 -2.402 -7.020 2.400 1.00 71.88 N
261
+ ATOM 260 CA ILE A 33 -1.935 -6.406 3.639 1.00 71.88 C
262
+ ATOM 261 C ILE A 33 -3.064 -5.598 4.273 1.00 71.88 C
263
+ ATOM 262 CB ILE A 33 -0.701 -5.508 3.395 1.00 71.88 C
264
+ ATOM 263 O ILE A 33 -3.264 -5.645 5.488 1.00 71.88 O
265
+ ATOM 264 CG1 ILE A 33 0.468 -6.344 2.857 1.00 71.88 C
266
+ ATOM 265 CG2 ILE A 33 -0.305 -4.777 4.680 1.00 71.88 C
267
+ ATOM 266 CD1 ILE A 33 1.831 -5.691 3.047 1.00 71.88 C
268
+ ATOM 267 N ALA A 34 -3.779 -4.840 3.447 1.00 70.12 N
269
+ ATOM 268 CA ALA A 34 -4.895 -4.039 3.949 1.00 70.12 C
270
+ ATOM 269 C ALA A 34 -5.980 -4.930 4.547 1.00 70.12 C
271
+ ATOM 270 CB ALA A 34 -5.473 -3.174 2.834 1.00 70.12 C
272
+ ATOM 271 O ALA A 34 -6.520 -4.629 5.617 1.00 70.12 O
273
+ ATOM 272 N ASN A 35 -6.301 -6.020 3.824 1.00 74.31 N
274
+ ATOM 273 CA ASN A 35 -7.312 -6.945 4.320 1.00 74.31 C
275
+ ATOM 274 C ASN A 35 -6.883 -7.594 5.637 1.00 74.31 C
276
+ ATOM 275 CB ASN A 35 -7.617 -8.023 3.275 1.00 74.31 C
277
+ ATOM 276 O ASN A 35 -7.711 -7.832 6.516 1.00 74.31 O
278
+ ATOM 277 CG ASN A 35 -8.836 -7.695 2.436 1.00 74.31 C
279
+ ATOM 278 ND2 ASN A 35 -8.688 -7.793 1.119 1.00 74.31 N
280
+ ATOM 279 OD1 ASN A 35 -9.898 -7.352 2.965 1.00 74.31 O
281
+ ATOM 280 N ALA A 36 -5.578 -7.906 5.723 1.00 73.56 N
282
+ ATOM 281 CA ALA A 36 -5.035 -8.508 6.941 1.00 73.56 C
283
+ ATOM 282 C ALA A 36 -5.172 -7.555 8.125 1.00 73.56 C
284
+ ATOM 283 CB ALA A 36 -3.574 -8.891 6.738 1.00 73.56 C
285
+ ATOM 284 O ALA A 36 -5.328 -7.996 9.266 1.00 73.56 O
286
+ ATOM 285 N LYS A 37 -5.195 -6.281 7.789 1.00 71.06 N
287
+ ATOM 286 CA LYS A 37 -5.289 -5.293 8.859 1.00 71.06 C
288
+ ATOM 287 C LYS A 37 -6.727 -4.824 9.047 1.00 71.06 C
289
+ ATOM 288 CB LYS A 37 -4.383 -4.098 8.562 1.00 71.06 C
290
+ ATOM 289 O LYS A 37 -6.984 -3.895 9.812 1.00 71.06 O
291
+ ATOM 290 CG LYS A 37 -2.902 -4.445 8.484 1.00 71.06 C
292
+ ATOM 291 CD LYS A 37 -2.271 -4.516 9.867 1.00 71.06 C
293
+ ATOM 292 CE LYS A 37 -0.762 -4.703 9.789 1.00 71.06 C
294
+ ATOM 293 NZ LYS A 37 -0.173 -5.043 11.117 1.00 71.06 N
295
+ ATOM 294 N THR A 38 -7.598 -5.504 8.305 1.00 70.31 N
296
+ ATOM 295 CA THR A 38 -9.031 -5.277 8.406 1.00 70.31 C
297
+ ATOM 296 C THR A 38 -9.391 -3.863 7.953 1.00 70.31 C
298
+ ATOM 297 CB THR A 38 -9.531 -5.496 9.852 1.00 70.31 C
299
+ ATOM 298 O THR A 38 -10.336 -3.262 8.469 1.00 70.31 O
300
+ ATOM 299 CG2 THR A 38 -10.367 -6.766 9.953 1.00 70.31 C
301
+ ATOM 300 OG1 THR A 38 -8.406 -5.605 10.727 1.00 70.31 O
302
+ ATOM 301 N VAL A 39 -8.555 -3.332 7.102 1.00 67.00 N
303
+ ATOM 302 CA VAL A 39 -8.828 -2.027 6.508 1.00 67.00 C
304
+ ATOM 303 C VAL A 39 -9.672 -2.201 5.246 1.00 67.00 C
305
+ ATOM 304 CB VAL A 39 -7.523 -1.268 6.180 1.00 67.00 C
306
+ ATOM 305 O VAL A 39 -9.336 -3.012 4.379 1.00 67.00 O
307
+ ATOM 306 CG1 VAL A 39 -7.832 0.135 5.660 1.00 67.00 C
308
+ ATOM 307 CG2 VAL A 39 -6.621 -1.199 7.410 1.00 67.00 C
309
+ ATOM 308 N GLU A 40 -10.953 -1.770 5.309 1.00 62.03 N
310
+ ATOM 309 CA GLU A 40 -11.867 -1.740 4.168 1.00 62.03 C
311
+ ATOM 310 C GLU A 40 -11.938 -0.343 3.561 1.00 62.03 C
312
+ ATOM 311 CB GLU A 40 -13.258 -2.213 4.578 1.00 62.03 C
313
+ ATOM 312 O GLU A 40 -11.969 0.654 4.285 1.00 62.03 O
314
+ ATOM 313 CG GLU A 40 -13.352 -3.709 4.844 1.00 62.03 C
315
+ ATOM 314 CD GLU A 40 -14.758 -4.266 4.672 1.00 62.03 C
316
+ ATOM 315 OE1 GLU A 40 -14.930 -5.258 3.930 1.00 62.03 O
317
+ ATOM 316 OE2 GLU A 40 -15.688 -3.703 5.289 1.00 62.03 O
318
+ ATOM 317 N GLY A 41 -11.609 -0.170 2.252 1.00 63.38 N
319
+ ATOM 318 CA GLY A 41 -11.750 1.140 1.634 1.00 63.38 C
320
+ ATOM 319 C GLY A 41 -11.406 1.143 0.156 1.00 63.38 C
321
+ ATOM 320 O GLY A 41 -11.312 0.083 -0.466 1.00 63.38 O
322
+ ATOM 321 N VAL A 42 -11.734 2.275 -0.479 1.00 62.12 N
323
+ ATOM 322 CA VAL A 42 -11.391 2.510 -1.878 1.00 62.12 C
324
+ ATOM 323 C VAL A 42 -9.891 2.752 -2.006 1.00 62.12 C
325
+ ATOM 324 CB VAL A 42 -12.172 3.705 -2.463 1.00 62.12 C
326
+ ATOM 325 O VAL A 42 -9.320 3.576 -1.284 1.00 62.12 O
327
+ ATOM 326 CG1 VAL A 42 -11.805 3.926 -3.930 1.00 62.12 C
328
+ ATOM 327 CG2 VAL A 42 -13.680 3.482 -2.312 1.00 62.12 C
329
+ ATOM 328 N TRP A 43 -9.266 1.941 -2.916 1.00 60.47 N
330
+ ATOM 329 CA TRP A 43 -7.809 1.879 -3.033 1.00 60.47 C
331
+ ATOM 330 C TRP A 43 -7.324 2.668 -4.246 1.00 60.47 C
332
+ ATOM 331 CB TRP A 43 -7.340 0.425 -3.135 1.00 60.47 C
333
+ ATOM 332 O TRP A 43 -7.898 2.562 -5.332 1.00 60.47 O
334
+ ATOM 333 CG TRP A 43 -7.871 -0.464 -2.049 1.00 60.47 C
335
+ ATOM 334 CD1 TRP A 43 -9.148 -0.919 -1.909 1.00 60.47 C
336
+ ATOM 335 CD2 TRP A 43 -7.129 -1.001 -0.949 1.00 60.47 C
337
+ ATOM 336 CE2 TRP A 43 -8.023 -1.774 -0.180 1.00 60.47 C
338
+ ATOM 337 CE3 TRP A 43 -5.793 -0.903 -0.538 1.00 60.47 C
339
+ ATOM 338 NE1 TRP A 43 -9.250 -1.708 -0.787 1.00 60.47 N
340
+ ATOM 339 CH2 TRP A 43 -6.316 -2.336 1.358 1.00 60.47 C
341
+ ATOM 340 CZ2 TRP A 43 -7.629 -2.447 0.979 1.00 60.47 C
342
+ ATOM 341 CZ3 TRP A 43 -5.402 -1.574 0.615 1.00 60.47 C
343
+ ATOM 342 N THR A 44 -6.453 3.688 -3.963 1.00 60.50 N
344
+ ATOM 343 CA THR A 44 -5.859 4.371 -5.109 1.00 60.50 C
345
+ ATOM 344 C THR A 44 -4.344 4.207 -5.109 1.00 60.50 C
346
+ ATOM 345 CB THR A 44 -6.219 5.867 -5.113 1.00 60.50 C
347
+ ATOM 346 O THR A 44 -3.695 4.363 -4.074 1.00 60.50 O
348
+ ATOM 347 CG2 THR A 44 -6.344 6.398 -6.535 1.00 60.50 C
349
+ ATOM 348 OG1 THR A 44 -7.465 6.059 -4.430 1.00 60.50 O
350
+ ATOM 349 N LEU A 45 -3.883 3.568 -6.176 1.00 56.81 N
351
+ ATOM 350 CA LEU A 45 -2.445 3.420 -6.371 1.00 56.81 C
352
+ ATOM 351 C LEU A 45 -1.837 4.699 -6.938 1.00 56.81 C
353
+ ATOM 352 CB LEU A 45 -2.150 2.244 -7.305 1.00 56.81 C
354
+ ATOM 353 O LEU A 45 -2.324 5.234 -7.938 1.00 56.81 O
355
+ ATOM 354 CG LEU A 45 -0.674 1.915 -7.539 1.00 56.81 C
356
+ ATOM 355 CD1 LEU A 45 -0.133 1.068 -6.391 1.00 56.81 C
357
+ ATOM 356 CD2 LEU A 45 -0.488 1.198 -8.867 1.00 56.81 C
358
+ ATOM 357 N LYS A 46 -0.975 5.266 -6.027 1.00 61.00 N
359
+ ATOM 358 CA LYS A 46 -0.160 6.305 -6.656 1.00 61.00 C
360
+ ATOM 359 C LYS A 46 1.168 5.734 -7.148 1.00 61.00 C
361
+ ATOM 360 CB LYS A 46 0.091 7.453 -5.680 1.00 61.00 C
362
+ ATOM 361 O LYS A 46 1.995 5.293 -6.348 1.00 61.00 O
363
+ ATOM 362 CG LYS A 46 -0.842 8.641 -5.871 1.00 61.00 C
364
+ ATOM 363 CD LYS A 46 -0.490 9.781 -4.926 1.00 61.00 C
365
+ ATOM 364 CE LYS A 46 -1.490 10.930 -5.035 1.00 61.00 C
366
+ ATOM 365 NZ LYS A 46 -1.113 12.078 -4.160 1.00 61.00 N
367
+ ATOM 366 N ASP A 47 1.308 5.527 -8.430 1.00 57.09 N
368
+ ATOM 367 CA ASP A 47 2.408 4.863 -9.125 1.00 57.09 C
369
+ ATOM 368 C ASP A 47 3.732 5.582 -8.867 1.00 57.09 C
370
+ ATOM 369 CB ASP A 47 2.133 4.793 -10.625 1.00 57.09 C
371
+ ATOM 370 O ASP A 47 4.785 4.945 -8.797 1.00 57.09 O
372
+ ATOM 371 CG ASP A 47 2.973 3.744 -11.336 1.00 57.09 C
373
+ ATOM 372 OD1 ASP A 47 3.371 2.748 -10.695 1.00 57.09 O
374
+ ATOM 373 OD2 ASP A 47 3.238 3.916 -12.547 1.00 57.09 O
375
+ ATOM 374 N GLU A 48 3.664 6.898 -8.672 1.00 60.62 N
376
+ ATOM 375 CA GLU A 48 4.863 7.730 -8.648 1.00 60.62 C
377
+ ATOM 376 C GLU A 48 5.664 7.512 -7.367 1.00 60.62 C
378
+ ATOM 377 CB GLU A 48 4.496 9.211 -8.797 1.00 60.62 C
379
+ ATOM 378 O GLU A 48 6.895 7.449 -7.402 1.00 60.62 O
380
+ ATOM 379 CG GLU A 48 4.043 9.594 -10.195 1.00 60.62 C
381
+ ATOM 380 CD GLU A 48 3.771 11.086 -10.352 1.00 60.62 C
382
+ ATOM 381 OE1 GLU A 48 4.012 11.633 -11.445 1.00 60.62 O
383
+ ATOM 382 OE2 GLU A 48 3.312 11.703 -9.367 1.00 60.62 O
384
+ ATOM 383 N ILE A 49 5.023 7.168 -6.285 1.00 55.91 N
385
+ ATOM 384 CA ILE A 49 5.734 6.953 -5.027 1.00 55.91 C
386
+ ATOM 385 C ILE A 49 5.320 5.609 -4.426 1.00 55.91 C
387
+ ATOM 386 CB ILE A 49 5.465 8.094 -4.023 1.00 55.91 C
388
+ ATOM 387 O ILE A 49 5.805 5.223 -3.361 1.00 55.91 O
389
+ ATOM 388 CG1 ILE A 49 3.963 8.406 -3.955 1.00 55.91 C
390
+ ATOM 389 CG2 ILE A 49 6.266 9.344 -4.398 1.00 55.91 C
391
+ ATOM 390 CD1 ILE A 49 3.580 9.367 -2.838 1.00 55.91 C
392
+ ATOM 391 N LYS A 50 4.652 4.848 -5.293 1.00 56.12 N
393
+ ATOM 392 CA LYS A 50 4.164 3.543 -4.855 1.00 56.12 C
394
+ ATOM 393 C LYS A 50 3.455 3.648 -3.508 1.00 56.12 C
395
+ ATOM 394 CB LYS A 50 5.312 2.539 -4.766 1.00 56.12 C
396
+ ATOM 395 O LYS A 50 3.803 2.939 -2.561 1.00 56.12 O
397
+ ATOM 396 CG LYS A 50 6.031 2.297 -6.086 1.00 56.12 C
398
+ ATOM 397 CD LYS A 50 6.297 0.815 -6.312 1.00 56.12 C
399
+ ATOM 398 CE LYS A 50 7.035 0.574 -7.621 1.00 56.12 C
400
+ ATOM 399 NZ LYS A 50 7.188 -0.883 -7.910 1.00 56.12 N
401
+ ATOM 400 N THR A 51 2.738 4.723 -3.301 1.00 54.16 N
402
+ ATOM 401 CA THR A 51 1.999 4.922 -2.061 1.00 54.16 C
403
+ ATOM 402 C THR A 51 0.517 4.617 -2.258 1.00 54.16 C
404
+ ATOM 403 CB THR A 51 2.166 6.359 -1.533 1.00 54.16 C
405
+ ATOM 404 O THR A 51 -0.032 4.855 -3.336 1.00 54.16 O
406
+ ATOM 405 CG2 THR A 51 2.625 6.363 -0.079 1.00 54.16 C
407
+ ATOM 406 OG1 THR A 51 3.141 7.043 -2.332 1.00 54.16 O
408
+ ATOM 407 N PHE A 52 -0.119 3.736 -1.333 1.00 51.91 N
409
+ ATOM 408 CA PHE A 52 -1.537 3.398 -1.330 1.00 51.91 C
410
+ ATOM 409 C PHE A 52 -2.268 4.137 -0.214 1.00 51.91 C
411
+ ATOM 410 CB PHE A 52 -1.731 1.887 -1.175 1.00 51.91 C
412
+ ATOM 411 O PHE A 52 -1.752 4.254 0.900 1.00 51.91 O
413
+ ATOM 412 CG PHE A 52 -2.557 1.266 -2.270 1.00 51.91 C
414
+ ATOM 413 CD1 PHE A 52 -3.922 1.069 -2.104 1.00 51.91 C
415
+ ATOM 414 CD2 PHE A 52 -1.967 0.878 -3.465 1.00 51.91 C
416
+ ATOM 415 CE1 PHE A 52 -4.688 0.495 -3.113 1.00 51.91 C
417
+ ATOM 416 CE2 PHE A 52 -2.727 0.303 -4.480 1.00 51.91 C
418
+ ATOM 417 CZ PHE A 52 -4.086 0.111 -4.301 1.00 51.91 C
419
+ ATOM 418 N THR A 53 -3.279 4.879 -0.574 1.00 57.56 N
420
+ ATOM 419 CA THR A 53 -4.105 5.582 0.400 1.00 57.56 C
421
+ ATOM 420 C THR A 53 -5.473 4.918 0.528 1.00 57.56 C
422
+ ATOM 421 CB THR A 53 -4.285 7.062 0.016 1.00 57.56 C
423
+ ATOM 422 O THR A 53 -6.066 4.504 -0.472 1.00 57.56 O
424
+ ATOM 423 CG2 THR A 53 -4.395 7.941 1.256 1.00 57.56 C
425
+ ATOM 424 OG1 THR A 53 -3.158 7.488 -0.761 1.00 57.56 O
426
+ ATOM 425 N VAL A 54 -5.781 4.484 1.708 1.00 52.94 N
427
+ ATOM 426 CA VAL A 54 -7.105 3.932 1.979 1.00 52.94 C
428
+ ATOM 427 C VAL A 54 -7.945 4.953 2.744 1.00 52.94 C
429
+ ATOM 428 CB VAL A 54 -7.016 2.609 2.775 1.00 52.94 C
430
+ ATOM 429 O VAL A 54 -7.484 5.531 3.729 1.00 52.94 O
431
+ ATOM 430 CG1 VAL A 54 -8.367 2.262 3.396 1.00 52.94 C
432
+ ATOM 431 CG2 VAL A 54 -6.531 1.476 1.873 1.00 52.94 C
433
+ ATOM 432 N THR A 55 -9.109 5.297 2.113 1.00 55.84 N
434
+ ATOM 433 CA THR A 55 -10.047 6.160 2.822 1.00 55.84 C
435
+ ATOM 434 C THR A 55 -11.297 5.383 3.223 1.00 55.84 C
436
+ ATOM 435 CB THR A 55 -10.445 7.371 1.962 1.00 55.84 C
437
+ ATOM 436 O THR A 55 -11.828 4.598 2.434 1.00 55.84 O
438
+ ATOM 437 CG2 THR A 55 -10.992 8.508 2.828 1.00 55.84 C
439
+ ATOM 438 OG1 THR A 55 -9.297 7.844 1.248 1.00 55.84 O
440
+ ATOM 439 N GLU A 56 -11.531 5.039 4.543 1.00 51.88 N
441
+ ATOM 440 CA GLU A 56 -12.828 4.496 4.941 1.00 51.88 C
442
+ ATOM 441 C GLU A 56 -13.961 5.445 4.570 1.00 51.88 C
443
+ ATOM 442 CB GLU A 56 -12.852 4.211 6.445 1.00 51.88 C
444
+ ATOM 443 O GLU A 56 -13.812 6.664 4.645 1.00 51.88 O
445
+ ATOM 444 CG GLU A 56 -13.234 2.781 6.793 1.00 51.88 C
446
+ ATOM 445 CD GLU A 56 -13.375 2.545 8.289 1.00 51.88 C
447
+ ATOM 446 OE1 GLU A 56 -14.516 2.529 8.805 1.00 51.88 O
448
+ ATOM 447 OE2 GLU A 56 -12.328 2.373 8.953 1.00 51.88 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_019_alphafold2_ptm_model_5_seed_003_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_019_alphafold2_ptm_model_5_seed_003.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 58.415,
6
+ "mean_plddt_core": 64.52181818181818,
7
+ "mean_plddt_switch_3A": 60.217000000000006,
8
+ "mean_plddt_switch_2A": 60.23619047619048,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 4.987913068716268,
12
+ "rmsd_switch_3A": 9.664297716029354,
13
+ "rmsd_switch_2A": 9.884584012335818,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.40132,
18
+ "tmalign_tm2": 0.40132,
19
+ "tmalign_aligned_len": 34,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 1.738891433821599,
25
+ "rmsd_switch_3A": 6.149713876002479,
26
+ "rmsd_switch_2A": 6.018271281134563,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.50805,
31
+ "tmalign_tm2": 0.50805,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_020_alphafold2_ptm_model_1_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -17.141 6.438 2.916 1.00 40.31 N
3
+ ATOM 2 CA THR A 1 -16.125 7.281 2.312 1.00 40.31 C
4
+ ATOM 3 C THR A 1 -14.961 6.434 1.796 1.00 40.31 C
5
+ ATOM 4 CB THR A 1 -15.594 8.320 3.314 1.00 40.31 C
6
+ ATOM 5 O THR A 1 -14.469 5.547 2.498 1.00 40.31 O
7
+ ATOM 6 CG2 THR A 1 -15.188 9.609 2.607 1.00 40.31 C
8
+ ATOM 7 OG1 THR A 1 -16.609 8.617 4.277 1.00 40.31 O
9
+ ATOM 8 N THR A 2 -14.953 6.180 0.516 1.00 34.88 N
10
+ ATOM 9 CA THR A 2 -14.000 5.348 -0.210 1.00 34.88 C
11
+ ATOM 10 C THR A 2 -12.734 6.133 -0.532 1.00 34.88 C
12
+ ATOM 11 CB THR A 2 -14.617 4.801 -1.512 1.00 34.88 C
13
+ ATOM 12 O THR A 2 -12.805 7.234 -1.076 1.00 34.88 O
14
+ ATOM 13 CG2 THR A 2 -13.812 3.623 -2.049 1.00 34.88 C
15
+ ATOM 14 OG1 THR A 2 -15.961 4.367 -1.256 1.00 34.88 O
16
+ ATOM 15 N TYR A 3 -11.695 5.973 0.312 1.00 41.09 N
17
+ ATOM 16 CA TYR A 3 -10.430 6.641 0.019 1.00 41.09 C
18
+ ATOM 17 C TYR A 3 -9.453 5.688 -0.646 1.00 41.09 C
19
+ ATOM 18 CB TYR A 3 -9.820 7.215 1.300 1.00 41.09 C
20
+ ATOM 19 O TYR A 3 -9.492 4.477 -0.408 1.00 41.09 O
21
+ ATOM 20 CG TYR A 3 -10.688 8.242 1.981 1.00 41.09 C
22
+ ATOM 21 CD1 TYR A 3 -10.602 9.594 1.644 1.00 41.09 C
23
+ ATOM 22 CD2 TYR A 3 -11.594 7.871 2.965 1.00 41.09 C
24
+ ATOM 23 CE1 TYR A 3 -11.398 10.547 2.271 1.00 41.09 C
25
+ ATOM 24 CE2 TYR A 3 -12.398 8.812 3.600 1.00 41.09 C
26
+ ATOM 25 OH TYR A 3 -13.086 11.086 3.869 1.00 41.09 O
27
+ ATOM 26 CZ TYR A 3 -12.289 10.148 3.246 1.00 41.09 C
28
+ ATOM 27 N LYS A 4 -8.984 6.125 -1.790 1.00 43.94 N
29
+ ATOM 28 CA LYS A 4 -7.945 5.477 -2.582 1.00 43.94 C
30
+ ATOM 29 C LYS A 4 -6.555 5.871 -2.094 1.00 43.94 C
31
+ ATOM 30 CB LYS A 4 -8.102 5.824 -4.062 1.00 43.94 C
32
+ ATOM 31 O LYS A 4 -6.254 7.059 -1.951 1.00 43.94 O
33
+ ATOM 32 CG LYS A 4 -7.340 4.895 -5.000 1.00 43.94 C
34
+ ATOM 33 CD LYS A 4 -7.637 5.211 -6.461 1.00 43.94 C
35
+ ATOM 34 CE LYS A 4 -6.820 4.332 -7.398 1.00 43.94 C
36
+ ATOM 35 NZ LYS A 4 -7.078 4.664 -8.828 1.00 43.94 N
37
+ ATOM 36 N LEU A 5 -5.961 4.879 -1.339 1.00 48.53 N
38
+ ATOM 37 CA LEU A 5 -4.578 5.086 -0.922 1.00 48.53 C
39
+ ATOM 38 C LEU A 5 -3.611 4.664 -2.023 1.00 48.53 C
40
+ ATOM 39 CB LEU A 5 -4.281 4.305 0.360 1.00 48.53 C
41
+ ATOM 40 O LEU A 5 -3.650 3.523 -2.486 1.00 48.53 O
42
+ ATOM 41 CG LEU A 5 -2.992 4.668 1.095 1.00 48.53 C
43
+ ATOM 42 CD1 LEU A 5 -3.182 5.953 1.894 1.00 48.53 C
44
+ ATOM 43 CD2 LEU A 5 -2.553 3.527 2.006 1.00 48.53 C
45
+ ATOM 44 N ILE A 6 -3.188 5.695 -2.801 1.00 51.16 N
46
+ ATOM 45 CA ILE A 6 -2.211 5.492 -3.867 1.00 51.16 C
47
+ ATOM 46 C ILE A 6 -0.803 5.730 -3.330 1.00 51.16 C
48
+ ATOM 47 CB ILE A 6 -2.490 6.418 -5.070 1.00 51.16 C
49
+ ATOM 48 O ILE A 6 -0.496 6.820 -2.836 1.00 51.16 O
50
+ ATOM 49 CG1 ILE A 6 -3.916 6.199 -5.594 1.00 51.16 C
51
+ ATOM 50 CG2 ILE A 6 -1.460 6.184 -6.180 1.00 51.16 C
52
+ ATOM 51 CD1 ILE A 6 -4.309 7.137 -6.727 1.00 51.16 C
53
+ ATOM 52 N LEU A 7 -0.132 4.641 -2.949 1.00 52.62 N
54
+ ATOM 53 CA LEU A 7 1.239 4.781 -2.473 1.00 52.62 C
55
+ ATOM 54 C LEU A 7 2.229 4.699 -3.631 1.00 52.62 C
56
+ ATOM 55 CB LEU A 7 1.560 3.705 -1.434 1.00 52.62 C
57
+ ATOM 56 O LEU A 7 2.170 3.768 -4.438 1.00 52.62 O
58
+ ATOM 57 CG LEU A 7 0.958 3.906 -0.042 1.00 52.62 C
59
+ ATOM 58 CD1 LEU A 7 0.834 2.568 0.681 1.00 52.62 C
60
+ ATOM 59 CD2 LEU A 7 1.802 4.883 0.771 1.00 52.62 C
61
+ ATOM 60 N ASN A 8 2.621 5.852 -4.078 1.00 47.97 N
62
+ ATOM 61 CA ASN A 8 3.695 5.973 -5.059 1.00 47.97 C
63
+ ATOM 62 C ASN A 8 5.035 5.523 -4.480 1.00 47.97 C
64
+ ATOM 63 CB ASN A 8 3.795 7.414 -5.566 1.00 47.97 C
65
+ ATOM 64 O ASN A 8 5.516 6.094 -3.500 1.00 47.97 O
66
+ ATOM 65 CG ASN A 8 4.539 7.516 -6.887 1.00 47.97 C
67
+ ATOM 66 ND2 ASN A 8 4.289 8.586 -7.625 1.00 47.97 N
68
+ ATOM 67 OD1 ASN A 8 5.332 6.637 -7.234 1.00 47.97 O
69
+ ATOM 68 N LEU A 9 5.387 4.309 -4.582 1.00 46.84 N
70
+ ATOM 69 CA LEU A 9 6.609 3.646 -4.137 1.00 46.84 C
71
+ ATOM 70 C LEU A 9 7.832 4.512 -4.430 1.00 46.84 C
72
+ ATOM 71 CB LEU A 9 6.758 2.283 -4.816 1.00 46.84 C
73
+ ATOM 72 O LEU A 9 8.867 4.379 -3.766 1.00 46.84 O
74
+ ATOM 73 CG LEU A 9 5.820 1.177 -4.328 1.00 46.84 C
75
+ ATOM 74 CD1 LEU A 9 5.801 0.023 -5.328 1.00 46.84 C
76
+ ATOM 75 CD2 LEU A 9 6.242 0.688 -2.947 1.00 46.84 C
77
+ ATOM 76 N LYS A 10 7.684 5.602 -5.234 1.00 42.81 N
78
+ ATOM 77 CA LYS A 10 8.742 6.586 -5.445 1.00 42.81 C
79
+ ATOM 78 C LYS A 10 8.742 7.637 -4.340 1.00 42.81 C
80
+ ATOM 79 CB LYS A 10 8.578 7.266 -6.809 1.00 42.81 C
81
+ ATOM 80 O LYS A 10 9.805 8.133 -3.949 1.00 42.81 O
82
+ ATOM 81 CG LYS A 10 9.680 6.926 -7.805 1.00 42.81 C
83
+ ATOM 82 CD LYS A 10 9.531 7.723 -9.094 1.00 42.81 C
84
+ ATOM 83 CE LYS A 10 10.617 7.371 -10.102 1.00 42.81 C
85
+ ATOM 84 NZ LYS A 10 10.492 8.172 -11.352 1.00 42.81 N
86
+ ATOM 85 N GLN A 11 7.664 7.758 -3.578 1.00 43.47 N
87
+ ATOM 86 CA GLN A 11 7.461 8.750 -2.527 1.00 43.47 C
88
+ ATOM 87 C GLN A 11 7.387 8.086 -1.155 1.00 43.47 C
89
+ ATOM 88 CB GLN A 11 6.188 9.562 -2.791 1.00 43.47 C
90
+ ATOM 89 O GLN A 11 7.340 8.773 -0.131 1.00 43.47 O
91
+ ATOM 90 CG GLN A 11 6.332 10.578 -3.912 1.00 43.47 C
92
+ ATOM 91 CD GLN A 11 5.277 11.664 -3.852 1.00 43.47 C
93
+ ATOM 92 NE2 GLN A 11 5.598 12.836 -4.395 1.00 43.47 N
94
+ ATOM 93 OE1 GLN A 11 4.180 11.461 -3.322 1.00 43.47 O
95
+ ATOM 94 N ALA A 12 7.312 6.680 -1.057 1.00 47.59 N
96
+ ATOM 95 CA ALA A 12 7.320 5.895 0.174 1.00 47.59 C
97
+ ATOM 96 C ALA A 12 8.711 5.855 0.792 1.00 47.59 C
98
+ ATOM 97 CB ALA A 12 6.820 4.477 -0.096 1.00 47.59 C
99
+ ATOM 98 O ALA A 12 9.711 5.758 0.077 1.00 47.59 O
100
+ ATOM 99 N LYS A 13 9.078 6.938 1.485 1.00 41.81 N
101
+ ATOM 100 CA LYS A 13 10.273 7.188 2.285 1.00 41.81 C
102
+ ATOM 101 C LYS A 13 11.312 6.086 2.088 1.00 41.81 C
103
+ ATOM 102 CB LYS A 13 9.914 7.309 3.768 1.00 41.81 C
104
+ ATOM 103 O LYS A 13 10.977 4.898 2.115 1.00 41.81 O
105
+ ATOM 104 CG LYS A 13 9.516 8.711 4.195 1.00 41.81 C
106
+ ATOM 105 CD LYS A 13 9.445 8.836 5.711 1.00 41.81 C
107
+ ATOM 106 CE LYS A 13 9.016 10.234 6.137 1.00 41.81 C
108
+ ATOM 107 NZ LYS A 13 8.961 10.367 7.625 1.00 41.81 N
109
+ ATOM 108 N GLU A 14 12.086 6.242 1.062 1.00 38.28 N
110
+ ATOM 109 CA GLU A 14 13.352 5.559 0.780 1.00 38.28 C
111
+ ATOM 110 C GLU A 14 13.672 4.527 1.857 1.00 38.28 C
112
+ ATOM 111 CB GLU A 14 14.492 6.570 0.661 1.00 38.28 C
113
+ ATOM 112 O GLU A 14 14.234 3.471 1.564 1.00 38.28 O
114
+ ATOM 113 CG GLU A 14 14.867 6.906 -0.774 1.00 38.28 C
115
+ ATOM 114 CD GLU A 14 16.047 7.863 -0.877 1.00 38.28 C
116
+ ATOM 115 OE1 GLU A 14 16.484 8.172 -2.010 1.00 38.28 O
117
+ ATOM 116 OE2 GLU A 14 16.531 8.312 0.184 1.00 38.28 O
118
+ ATOM 117 N GLU A 15 13.000 4.598 3.051 1.00 40.12 N
119
+ ATOM 118 CA GLU A 15 13.281 3.709 4.176 1.00 40.12 C
120
+ ATOM 119 C GLU A 15 12.281 2.561 4.234 1.00 40.12 C
121
+ ATOM 120 CB GLU A 15 13.258 4.488 5.496 1.00 40.12 C
122
+ ATOM 121 O GLU A 15 12.617 1.453 4.656 1.00 40.12 O
123
+ ATOM 122 CG GLU A 15 14.641 4.777 6.062 1.00 40.12 C
124
+ ATOM 123 CD GLU A 15 14.773 6.176 6.648 1.00 40.12 C
125
+ ATOM 124 OE1 GLU A 15 15.883 6.547 7.086 1.00 40.12 O
126
+ ATOM 125 OE2 GLU A 15 13.750 6.898 6.672 1.00 40.12 O
127
+ ATOM 126 N ALA A 16 11.156 2.682 3.650 1.00 46.62 N
128
+ ATOM 127 CA ALA A 16 10.070 1.701 3.621 1.00 46.62 C
129
+ ATOM 128 C ALA A 16 10.086 0.911 2.316 1.00 46.62 C
130
+ ATOM 129 CB ALA A 16 8.727 2.393 3.811 1.00 46.62 C
131
+ ATOM 130 O ALA A 16 9.727 -0.270 2.295 1.00 46.62 O
132
+ ATOM 131 N ILE A 17 10.891 1.358 1.249 1.00 45.03 N
133
+ ATOM 132 CA ILE A 17 11.078 0.812 -0.091 1.00 45.03 C
134
+ ATOM 133 C ILE A 17 12.336 -0.054 -0.126 1.00 45.03 C
135
+ ATOM 134 CB ILE A 17 11.172 1.933 -1.151 1.00 45.03 C
136
+ ATOM 135 O ILE A 17 12.398 -1.035 -0.871 1.00 45.03 O
137
+ ATOM 136 CG1 ILE A 17 9.883 2.771 -1.151 1.00 45.03 C
138
+ ATOM 137 CG2 ILE A 17 11.438 1.343 -2.539 1.00 45.03 C
139
+ ATOM 138 CD1 ILE A 17 9.914 3.949 -2.117 1.00 45.03 C
140
+ ATOM 139 N LYS A 18 13.266 0.052 0.847 1.00 43.69 N
141
+ ATOM 140 CA LYS A 18 14.469 -0.770 0.964 1.00 43.69 C
142
+ ATOM 141 C LYS A 18 14.141 -2.135 1.563 1.00 43.69 C
143
+ ATOM 142 CB LYS A 18 15.523 -0.061 1.815 1.00 43.69 C
144
+ ATOM 143 O LYS A 18 14.789 -3.133 1.233 1.00 43.69 O
145
+ ATOM 144 CG LYS A 18 16.766 0.352 1.043 1.00 43.69 C
146
+ ATOM 145 CD LYS A 18 17.781 1.024 1.949 1.00 43.69 C
147
+ ATOM 146 CE LYS A 18 19.016 1.477 1.170 1.00 43.69 C
148
+ ATOM 147 NZ LYS A 18 20.016 2.150 2.051 1.00 43.69 N
149
+ ATOM 148 N GLU A 19 12.914 -2.309 2.117 1.00 46.81 N
150
+ ATOM 149 CA GLU A 19 12.453 -3.541 2.748 1.00 46.81 C
151
+ ATOM 150 C GLU A 19 11.367 -4.215 1.915 1.00 46.81 C
152
+ ATOM 151 CB GLU A 19 11.930 -3.260 4.160 1.00 46.81 C
153
+ ATOM 152 O GLU A 19 11.102 -5.406 2.076 1.00 46.81 O
154
+ ATOM 153 CG GLU A 19 13.000 -3.363 5.242 1.00 46.81 C
155
+ ATOM 154 CD GLU A 19 12.430 -3.395 6.648 1.00 46.81 C
156
+ ATOM 155 OE1 GLU A 19 12.805 -4.297 7.434 1.00 46.81 O
157
+ ATOM 156 OE2 GLU A 19 11.602 -2.514 6.969 1.00 46.81 O
158
+ ATOM 157 N LEU A 20 11.031 -3.533 0.779 1.00 53.25 N
159
+ ATOM 158 CA LEU A 20 9.969 -4.047 -0.082 1.00 53.25 C
160
+ ATOM 159 C LEU A 20 10.531 -4.492 -1.428 1.00 53.25 C
161
+ ATOM 160 CB LEU A 20 8.891 -2.980 -0.294 1.00 53.25 C
162
+ ATOM 161 O LEU A 20 10.242 -3.885 -2.459 1.00 53.25 O
163
+ ATOM 162 CG LEU A 20 7.953 -2.723 0.885 1.00 53.25 C
164
+ ATOM 163 CD1 LEU A 20 7.312 -1.343 0.762 1.00 53.25 C
165
+ ATOM 164 CD2 LEU A 20 6.883 -3.807 0.965 1.00 53.25 C
166
+ ATOM 165 N VAL A 21 11.672 -5.188 -1.460 1.00 56.12 N
167
+ ATOM 166 CA VAL A 21 12.523 -5.672 -2.539 1.00 56.12 C
168
+ ATOM 167 C VAL A 21 11.781 -6.734 -3.350 1.00 56.12 C
169
+ ATOM 168 CB VAL A 21 13.852 -6.250 -1.996 1.00 56.12 C
170
+ ATOM 169 O VAL A 21 11.945 -6.820 -4.570 1.00 56.12 O
171
+ ATOM 170 CG1 VAL A 21 14.922 -6.270 -3.088 1.00 56.12 C
172
+ ATOM 171 CG2 VAL A 21 14.328 -5.441 -0.791 1.00 56.12 C
173
+ ATOM 172 N ASP A 22 10.586 -7.246 -2.770 1.00 60.59 N
174
+ ATOM 173 CA ASP A 22 9.844 -8.266 -3.502 1.00 60.59 C
175
+ ATOM 174 C ASP A 22 8.336 -8.125 -3.277 1.00 60.59 C
176
+ ATOM 175 CB ASP A 22 10.305 -9.664 -3.086 1.00 60.59 C
177
+ ATOM 176 O ASP A 22 7.910 -7.543 -2.277 1.00 60.59 O
178
+ ATOM 177 CG ASP A 22 9.945 -10.008 -1.649 1.00 60.59 C
179
+ ATOM 178 OD1 ASP A 22 8.812 -10.477 -1.398 1.00 60.59 O
180
+ ATOM 179 OD2 ASP A 22 10.797 -9.805 -0.761 1.00 60.59 O
181
+ ATOM 180 N ALA A 23 7.559 -8.289 -4.297 1.00 56.84 N
182
+ ATOM 181 CA ALA A 23 6.102 -8.211 -4.395 1.00 56.84 C
183
+ ATOM 182 C ALA A 23 5.434 -8.906 -3.215 1.00 56.84 C
184
+ ATOM 183 CB ALA A 23 5.625 -8.828 -5.711 1.00 56.84 C
185
+ ATOM 184 O ALA A 23 4.402 -8.445 -2.717 1.00 56.84 O
186
+ ATOM 185 N GLY A 24 6.082 -9.938 -2.684 1.00 63.59 N
187
+ ATOM 186 CA GLY A 24 5.582 -10.688 -1.543 1.00 63.59 C
188
+ ATOM 187 C GLY A 24 5.719 -9.945 -0.229 1.00 63.59 C
189
+ ATOM 188 O GLY A 24 4.805 -9.953 0.594 1.00 63.59 O
190
+ ATOM 189 N THR A 25 6.805 -9.211 -0.069 1.00 65.31 N
191
+ ATOM 190 CA THR A 25 7.086 -8.398 1.107 1.00 65.31 C
192
+ ATOM 191 C THR A 25 6.285 -7.098 1.071 1.00 65.31 C
193
+ ATOM 192 CB THR A 25 8.586 -8.070 1.213 1.00 65.31 C
194
+ ATOM 193 O THR A 25 5.805 -6.629 2.105 1.00 65.31 O
195
+ ATOM 194 CG2 THR A 25 8.906 -7.359 2.525 1.00 65.31 C
196
+ ATOM 195 OG1 THR A 25 9.344 -9.289 1.149 1.00 65.31 O
197
+ ATOM 196 N ALA A 26 6.035 -6.621 -0.021 1.00 65.12 N
198
+ ATOM 197 CA ALA A 26 5.238 -5.418 -0.247 1.00 65.12 C
199
+ ATOM 198 C ALA A 26 3.758 -5.684 0.020 1.00 65.12 C
200
+ ATOM 199 CB ALA A 26 5.434 -4.910 -1.674 1.00 65.12 C
201
+ ATOM 200 O ALA A 26 3.072 -4.855 0.626 1.00 65.12 O
202
+ ATOM 201 N GLU A 27 3.303 -6.785 -0.364 1.00 64.94 N
203
+ ATOM 202 CA GLU A 27 1.928 -7.215 -0.124 1.00 64.94 C
204
+ ATOM 203 C GLU A 27 1.661 -7.406 1.366 1.00 64.94 C
205
+ ATOM 204 CB GLU A 27 1.628 -8.508 -0.883 1.00 64.94 C
206
+ ATOM 205 O GLU A 27 0.621 -6.984 1.875 1.00 64.94 O
207
+ ATOM 206 CG GLU A 27 0.169 -8.938 -0.820 1.00 64.94 C
208
+ ATOM 207 CD GLU A 27 -0.124 -10.195 -1.622 1.00 64.94 C
209
+ ATOM 208 OE1 GLU A 27 -1.232 -10.758 -1.482 1.00 64.94 O
210
+ ATOM 209 OE2 GLU A 27 0.762 -10.617 -2.396 1.00 64.94 O
211
+ ATOM 210 N LYS A 28 2.578 -8.031 2.072 1.00 72.88 N
212
+ ATOM 211 CA LYS A 28 2.457 -8.242 3.512 1.00 72.88 C
213
+ ATOM 212 C LYS A 28 2.453 -6.922 4.270 1.00 72.88 C
214
+ ATOM 213 CB LYS A 28 3.594 -9.133 4.020 1.00 72.88 C
215
+ ATOM 214 O LYS A 28 1.678 -6.738 5.207 1.00 72.88 O
216
+ ATOM 215 CG LYS A 28 3.402 -10.617 3.719 1.00 72.88 C
217
+ ATOM 216 CD LYS A 28 4.531 -11.453 4.309 1.00 72.88 C
218
+ ATOM 217 CE LYS A 28 4.371 -12.930 3.957 1.00 72.88 C
219
+ ATOM 218 NZ LYS A 28 5.496 -13.750 4.496 1.00 72.88 N
220
+ ATOM 219 N TYR A 29 3.346 -6.043 3.910 1.00 70.69 N
221
+ ATOM 220 CA TYR A 29 3.445 -4.711 4.496 1.00 70.69 C
222
+ ATOM 221 C TYR A 29 2.174 -3.910 4.242 1.00 70.69 C
223
+ ATOM 222 CB TYR A 29 4.656 -3.965 3.934 1.00 70.69 C
224
+ ATOM 223 O TYR A 29 1.662 -3.244 5.145 1.00 70.69 O
225
+ ATOM 224 CG TYR A 29 4.992 -2.701 4.688 1.00 70.69 C
226
+ ATOM 225 CD1 TYR A 29 4.520 -1.463 4.258 1.00 70.69 C
227
+ ATOM 226 CD2 TYR A 29 5.785 -2.740 5.828 1.00 70.69 C
228
+ ATOM 227 CE1 TYR A 29 4.828 -0.295 4.945 1.00 70.69 C
229
+ ATOM 228 CE2 TYR A 29 6.102 -1.579 6.527 1.00 70.69 C
230
+ ATOM 229 OH TYR A 29 5.930 0.789 6.766 1.00 70.69 O
231
+ ATOM 230 CZ TYR A 29 5.617 -0.364 6.078 1.00 70.69 C
232
+ ATOM 231 N PHE A 30 1.677 -4.078 3.117 1.00 67.56 N
233
+ ATOM 232 CA PHE A 30 0.483 -3.359 2.689 1.00 67.56 C
234
+ ATOM 233 C PHE A 30 -0.757 -3.902 3.389 1.00 67.56 C
235
+ ATOM 234 CB PHE A 30 0.312 -3.455 1.170 1.00 67.56 C
236
+ ATOM 235 O PHE A 30 -1.635 -3.137 3.791 1.00 67.56 O
237
+ ATOM 236 CG PHE A 30 1.281 -2.605 0.394 1.00 67.56 C
238
+ ATOM 237 CD1 PHE A 30 1.161 -1.222 0.385 1.00 67.56 C
239
+ ATOM 238 CD2 PHE A 30 2.314 -3.191 -0.326 1.00 67.56 C
240
+ ATOM 239 CE1 PHE A 30 2.057 -0.432 -0.332 1.00 67.56 C
241
+ ATOM 240 CE2 PHE A 30 3.215 -2.408 -1.045 1.00 67.56 C
242
+ ATOM 241 CZ PHE A 30 3.082 -1.029 -1.048 1.00 67.56 C
243
+ ATOM 242 N LYS A 31 -0.830 -5.117 3.594 1.00 70.06 N
244
+ ATOM 243 CA LYS A 31 -1.893 -5.773 4.348 1.00 70.06 C
245
+ ATOM 244 C LYS A 31 -1.850 -5.371 5.820 1.00 70.06 C
246
+ ATOM 245 CB LYS A 31 -1.784 -7.293 4.219 1.00 70.06 C
247
+ ATOM 246 O LYS A 31 -2.893 -5.219 6.457 1.00 70.06 O
248
+ ATOM 247 CG LYS A 31 -2.385 -7.852 2.938 1.00 70.06 C
249
+ ATOM 248 CD LYS A 31 -2.371 -9.375 2.928 1.00 70.06 C
250
+ ATOM 249 CE LYS A 31 -2.967 -9.930 1.642 1.00 70.06 C
251
+ ATOM 250 NZ LYS A 31 -2.951 -11.422 1.627 1.00 70.06 N
252
+ ATOM 251 N LEU A 32 -0.635 -5.160 6.281 1.00 71.25 N
253
+ ATOM 252 CA LEU A 32 -0.441 -4.719 7.660 1.00 71.25 C
254
+ ATOM 253 C LEU A 32 -0.974 -3.303 7.855 1.00 71.25 C
255
+ ATOM 254 CB LEU A 32 1.041 -4.777 8.039 1.00 71.25 C
256
+ ATOM 255 O LEU A 32 -1.628 -3.016 8.859 1.00 71.25 O
257
+ ATOM 256 CG LEU A 32 1.461 -5.922 8.961 1.00 71.25 C
258
+ ATOM 257 CD1 LEU A 32 2.814 -6.477 8.531 1.00 71.25 C
259
+ ATOM 258 CD2 LEU A 32 1.505 -5.449 10.414 1.00 71.25 C
260
+ ATOM 259 N ILE A 33 -0.661 -2.455 6.953 1.00 68.69 N
261
+ ATOM 260 CA ILE A 33 -1.098 -1.063 6.977 1.00 68.69 C
262
+ ATOM 261 C ILE A 33 -2.615 -0.997 6.832 1.00 68.69 C
263
+ ATOM 262 CB ILE A 33 -0.415 -0.237 5.863 1.00 68.69 C
264
+ ATOM 263 O ILE A 33 -3.279 -0.232 7.535 1.00 68.69 O
265
+ ATOM 264 CG1 ILE A 33 1.098 -0.168 6.102 1.00 68.69 C
266
+ ATOM 265 CG2 ILE A 33 -1.021 1.167 5.785 1.00 68.69 C
267
+ ATOM 266 CD1 ILE A 33 1.865 0.549 5.000 1.00 68.69 C
268
+ ATOM 267 N ALA A 34 -3.117 -1.750 5.867 1.00 66.88 N
269
+ ATOM 268 CA ALA A 34 -4.555 -1.842 5.633 1.00 66.88 C
270
+ ATOM 269 C ALA A 34 -5.277 -2.398 6.855 1.00 66.88 C
271
+ ATOM 270 CB ALA A 34 -4.840 -2.709 4.410 1.00 66.88 C
272
+ ATOM 271 O ALA A 34 -6.336 -1.898 7.242 1.00 66.88 O
273
+ ATOM 272 N ASN A 35 -4.723 -3.420 7.465 1.00 71.00 N
274
+ ATOM 273 CA ASN A 35 -5.270 -4.000 8.688 1.00 71.00 C
275
+ ATOM 274 C ASN A 35 -5.195 -3.020 9.852 1.00 71.00 C
276
+ ATOM 275 CB ASN A 35 -4.539 -5.297 9.039 1.00 71.00 C
277
+ ATOM 276 O ASN A 35 -6.109 -2.965 10.680 1.00 71.00 O
278
+ ATOM 277 CG ASN A 35 -5.039 -6.484 8.234 1.00 71.00 C
279
+ ATOM 278 ND2 ASN A 35 -4.285 -7.578 8.266 1.00 71.00 N
280
+ ATOM 279 OD1 ASN A 35 -6.094 -6.422 7.602 1.00 71.00 O
281
+ ATOM 280 N ALA A 36 -4.102 -2.270 9.992 1.00 72.94 N
282
+ ATOM 281 CA ALA A 36 -3.926 -1.253 11.023 1.00 72.94 C
283
+ ATOM 282 C ALA A 36 -4.957 -0.136 10.883 1.00 72.94 C
284
+ ATOM 283 CB ALA A 36 -2.512 -0.679 10.969 1.00 72.94 C
285
+ ATOM 284 O ALA A 36 -5.426 0.417 11.875 1.00 72.94 O
286
+ ATOM 285 N LYS A 37 -5.332 0.061 9.656 1.00 66.81 N
287
+ ATOM 286 CA LYS A 37 -6.246 1.158 9.352 1.00 66.81 C
288
+ ATOM 287 C LYS A 37 -7.680 0.656 9.203 1.00 66.81 C
289
+ ATOM 288 CB LYS A 37 -5.809 1.882 8.078 1.00 66.81 C
290
+ ATOM 289 O LYS A 37 -8.594 1.441 8.945 1.00 66.81 O
291
+ ATOM 290 CG LYS A 37 -4.457 2.572 8.188 1.00 66.81 C
292
+ ATOM 291 CD LYS A 37 -4.559 3.879 8.961 1.00 66.81 C
293
+ ATOM 292 CE LYS A 37 -3.244 4.645 8.945 1.00 66.81 C
294
+ ATOM 293 NZ LYS A 37 -3.271 5.816 9.875 1.00 66.81 N
295
+ ATOM 294 N THR A 38 -7.949 -0.699 9.484 1.00 69.06 N
296
+ ATOM 295 CA THR A 38 -9.250 -1.354 9.422 1.00 69.06 C
297
+ ATOM 296 C THR A 38 -9.891 -1.153 8.055 1.00 69.06 C
298
+ ATOM 297 CB THR A 38 -10.195 -0.827 10.516 1.00 69.06 C
299
+ ATOM 298 O THR A 38 -11.094 -0.918 7.953 1.00 69.06 O
300
+ ATOM 299 CG2 THR A 38 -9.891 -1.474 11.867 1.00 69.06 C
301
+ ATOM 300 OG1 THR A 38 -10.031 0.593 10.633 1.00 69.06 O
302
+ ATOM 301 N VAL A 39 -9.016 -1.059 7.082 1.00 62.41 N
303
+ ATOM 302 CA VAL A 39 -9.484 -0.857 5.715 1.00 62.41 C
304
+ ATOM 303 C VAL A 39 -9.258 -2.127 4.898 1.00 62.41 C
305
+ ATOM 304 CB VAL A 39 -8.781 0.344 5.043 1.00 62.41 C
306
+ ATOM 305 O VAL A 39 -8.297 -2.865 5.141 1.00 62.41 O
307
+ ATOM 306 CG1 VAL A 39 -9.648 1.600 5.141 1.00 62.41 C
308
+ ATOM 307 CG2 VAL A 39 -7.414 0.583 5.680 1.00 62.41 C
309
+ ATOM 308 N GLU A 40 -10.312 -2.561 4.137 1.00 61.00 N
310
+ ATOM 309 CA GLU A 40 -10.203 -3.691 3.219 1.00 61.00 C
311
+ ATOM 310 C GLU A 40 -9.672 -3.246 1.857 1.00 61.00 C
312
+ ATOM 311 CB GLU A 40 -11.555 -4.391 3.055 1.00 61.00 C
313
+ ATOM 312 O GLU A 40 -10.180 -2.289 1.271 1.00 61.00 O
314
+ ATOM 313 CG GLU A 40 -11.766 -5.547 4.020 1.00 61.00 C
315
+ ATOM 314 CD GLU A 40 -12.930 -6.445 3.629 1.00 61.00 C
316
+ ATOM 315 OE1 GLU A 40 -12.883 -7.664 3.910 1.00 61.00 O
317
+ ATOM 316 OE2 GLU A 40 -13.906 -5.926 3.037 1.00 61.00 O
318
+ ATOM 317 N GLY A 41 -8.383 -3.525 1.566 1.00 56.19 N
319
+ ATOM 318 CA GLY A 41 -7.746 -3.021 0.359 1.00 56.19 C
320
+ ATOM 319 C GLY A 41 -7.480 -4.102 -0.672 1.00 56.19 C
321
+ ATOM 320 O GLY A 41 -7.551 -5.293 -0.364 1.00 56.19 O
322
+ ATOM 321 N VAL A 42 -7.711 -3.861 -1.935 1.00 55.00 N
323
+ ATOM 322 CA VAL A 42 -7.453 -4.711 -3.094 1.00 55.00 C
324
+ ATOM 323 C VAL A 42 -6.109 -4.340 -3.719 1.00 55.00 C
325
+ ATOM 324 CB VAL A 42 -8.578 -4.586 -4.145 1.00 55.00 C
326
+ ATOM 325 O VAL A 42 -5.805 -3.158 -3.895 1.00 55.00 O
327
+ ATOM 326 CG1 VAL A 42 -8.320 -5.516 -5.328 1.00 55.00 C
328
+ ATOM 327 CG2 VAL A 42 -9.938 -4.898 -3.512 1.00 55.00 C
329
+ ATOM 328 N TRP A 43 -5.242 -5.434 -3.867 1.00 57.84 N
330
+ ATOM 329 CA TRP A 43 -3.896 -5.391 -4.430 1.00 57.84 C
331
+ ATOM 330 C TRP A 43 -3.939 -5.480 -5.953 1.00 57.84 C
332
+ ATOM 331 CB TRP A 43 -3.037 -6.523 -3.861 1.00 57.84 C
333
+ ATOM 332 O TRP A 43 -4.570 -6.383 -6.508 1.00 57.84 O
334
+ ATOM 333 CG TRP A 43 -2.143 -6.102 -2.736 1.00 57.84 C
335
+ ATOM 334 CD1 TRP A 43 -2.514 -5.801 -1.455 1.00 57.84 C
336
+ ATOM 335 CD2 TRP A 43 -0.723 -5.930 -2.793 1.00 57.84 C
337
+ ATOM 336 CE2 TRP A 43 -0.300 -5.523 -1.507 1.00 57.84 C
338
+ ATOM 337 CE3 TRP A 43 0.234 -6.078 -3.805 1.00 57.84 C
339
+ ATOM 338 NE1 TRP A 43 -1.411 -5.453 -0.711 1.00 57.84 N
340
+ ATOM 339 CH2 TRP A 43 1.956 -5.422 -2.219 1.00 57.84 C
341
+ ATOM 340 CZ2 TRP A 43 1.041 -5.266 -1.209 1.00 57.84 C
342
+ ATOM 341 CZ3 TRP A 43 1.567 -5.824 -3.506 1.00 57.84 C
343
+ ATOM 342 N THR A 44 -3.631 -4.191 -6.590 1.00 53.31 N
344
+ ATOM 343 CA THR A 44 -3.477 -4.359 -8.031 1.00 53.31 C
345
+ ATOM 344 C THR A 44 -2.074 -3.953 -8.477 1.00 53.31 C
346
+ ATOM 345 CB THR A 44 -4.523 -3.535 -8.805 1.00 53.31 C
347
+ ATOM 346 O THR A 44 -1.545 -2.936 -8.023 1.00 53.31 O
348
+ ATOM 347 CG2 THR A 44 -5.434 -4.438 -9.633 1.00 53.31 C
349
+ ATOM 348 OG1 THR A 44 -5.320 -2.793 -7.875 1.00 53.31 O
350
+ ATOM 349 N LEU A 45 -1.391 -4.969 -9.008 1.00 55.22 N
351
+ ATOM 350 CA LEU A 45 -0.038 -4.789 -9.523 1.00 55.22 C
352
+ ATOM 351 C LEU A 45 -0.069 -4.285 -10.961 1.00 55.22 C
353
+ ATOM 352 CB LEU A 45 0.741 -6.105 -9.453 1.00 55.22 C
354
+ ATOM 353 O LEU A 45 -0.595 -4.961 -11.852 1.00 55.22 O
355
+ ATOM 354 CG LEU A 45 2.262 -6.000 -9.562 1.00 55.22 C
356
+ ATOM 355 CD1 LEU A 45 2.908 -6.102 -8.188 1.00 55.22 C
357
+ ATOM 356 CD2 LEU A 45 2.803 -7.082 -10.500 1.00 55.22 C
358
+ ATOM 357 N LYS A 46 -0.181 -2.943 -11.188 1.00 46.56 N
359
+ ATOM 358 CA LYS A 46 -0.155 -2.477 -12.570 1.00 46.56 C
360
+ ATOM 359 C LYS A 46 1.197 -1.861 -12.914 1.00 46.56 C
361
+ ATOM 360 CB LYS A 46 -1.272 -1.463 -12.812 1.00 46.56 C
362
+ ATOM 361 O LYS A 46 1.687 -0.982 -12.203 1.00 46.56 O
363
+ ATOM 362 CG LYS A 46 -2.137 -1.774 -14.023 1.00 46.56 C
364
+ ATOM 363 CD LYS A 46 -3.178 -0.688 -14.266 1.00 46.56 C
365
+ ATOM 364 CE LYS A 46 -4.031 -0.990 -15.492 1.00 46.56 C
366
+ ATOM 365 NZ LYS A 46 -5.055 0.070 -15.727 1.00 46.56 N
367
+ ATOM 366 N ASP A 47 2.273 -2.545 -13.594 1.00 49.78 N
368
+ ATOM 367 CA ASP A 47 3.529 -2.062 -14.156 1.00 49.78 C
369
+ ATOM 368 C ASP A 47 4.406 -1.430 -13.078 1.00 49.78 C
370
+ ATOM 369 CB ASP A 47 3.262 -1.054 -15.281 1.00 49.78 C
371
+ ATOM 370 O ASP A 47 4.168 -1.616 -11.891 1.00 49.78 O
372
+ ATOM 371 CG ASP A 47 3.160 -1.701 -16.641 1.00 49.78 C
373
+ ATOM 372 OD1 ASP A 47 3.818 -2.736 -16.891 1.00 49.78 O
374
+ ATOM 373 OD2 ASP A 47 2.418 -1.169 -17.500 1.00 49.78 O
375
+ ATOM 374 N GLU A 48 5.773 -1.033 -13.320 1.00 51.81 N
376
+ ATOM 375 CA GLU A 48 6.867 -0.463 -12.539 1.00 51.81 C
377
+ ATOM 376 C GLU A 48 6.344 0.463 -11.453 1.00 51.81 C
378
+ ATOM 377 CB GLU A 48 7.840 0.295 -13.453 1.00 51.81 C
379
+ ATOM 378 O GLU A 48 7.121 1.018 -10.672 1.00 51.81 O
380
+ ATOM 379 CG GLU A 48 8.555 -0.591 -14.461 1.00 51.81 C
381
+ ATOM 380 CD GLU A 48 9.672 0.123 -15.203 1.00 51.81 C
382
+ ATOM 381 OE1 GLU A 48 10.781 -0.454 -15.328 1.00 51.81 O
383
+ ATOM 382 OE2 GLU A 48 9.445 1.269 -15.648 1.00 51.81 O
384
+ ATOM 383 N ILE A 49 4.957 0.598 -11.422 1.00 50.66 N
385
+ ATOM 384 CA ILE A 49 4.344 1.427 -10.391 1.00 50.66 C
386
+ ATOM 385 C ILE A 49 3.379 0.585 -9.555 1.00 50.66 C
387
+ ATOM 386 CB ILE A 49 3.605 2.639 -11.000 1.00 50.66 C
388
+ ATOM 387 O ILE A 49 2.547 -0.143 -10.109 1.00 50.66 O
389
+ ATOM 388 CG1 ILE A 49 4.566 3.467 -11.867 1.00 50.66 C
390
+ ATOM 389 CG2 ILE A 49 2.979 3.502 -9.898 1.00 50.66 C
391
+ ATOM 390 CD1 ILE A 49 3.904 4.641 -12.578 1.00 50.66 C
392
+ ATOM 391 N LYS A 50 3.834 0.201 -8.383 1.00 53.59 N
393
+ ATOM 392 CA LYS A 50 3.078 -0.604 -7.430 1.00 53.59 C
394
+ ATOM 393 C LYS A 50 2.100 0.259 -6.637 1.00 53.59 C
395
+ ATOM 394 CB LYS A 50 4.023 -1.337 -6.477 1.00 53.59 C
396
+ ATOM 395 O LYS A 50 2.506 1.216 -5.973 1.00 53.59 O
397
+ ATOM 396 CG LYS A 50 4.918 -2.361 -7.160 1.00 53.59 C
398
+ ATOM 397 CD LYS A 50 5.738 -3.148 -6.145 1.00 53.59 C
399
+ ATOM 398 CE LYS A 50 6.711 -4.098 -6.832 1.00 53.59 C
400
+ ATOM 399 NZ LYS A 50 7.438 -4.953 -5.844 1.00 53.59 N
401
+ ATOM 400 N THR A 51 0.721 0.211 -6.961 1.00 49.84 N
402
+ ATOM 401 CA THR A 51 -0.325 1.023 -6.348 1.00 49.84 C
403
+ ATOM 402 C THR A 51 -1.244 0.162 -5.488 1.00 49.84 C
404
+ ATOM 403 CB THR A 51 -1.157 1.758 -7.414 1.00 49.84 C
405
+ ATOM 404 O THR A 51 -1.504 -0.998 -5.812 1.00 49.84 O
406
+ ATOM 405 CG2 THR A 51 -0.379 2.926 -8.016 1.00 49.84 C
407
+ ATOM 406 OG1 THR A 51 -1.498 0.841 -8.461 1.00 49.84 O
408
+ ATOM 407 N PHE A 52 -1.450 0.511 -4.148 1.00 52.56 N
409
+ ATOM 408 CA PHE A 52 -2.312 -0.105 -3.148 1.00 52.56 C
410
+ ATOM 409 C PHE A 52 -3.602 0.692 -2.982 1.00 52.56 C
411
+ ATOM 410 CB PHE A 52 -1.587 -0.215 -1.805 1.00 52.56 C
412
+ ATOM 411 O PHE A 52 -3.564 1.886 -2.678 1.00 52.56 O
413
+ ATOM 412 CG PHE A 52 -2.293 -1.087 -0.802 1.00 52.56 C
414
+ ATOM 413 CD1 PHE A 52 -3.035 -0.523 0.229 1.00 52.56 C
415
+ ATOM 414 CD2 PHE A 52 -2.215 -2.471 -0.890 1.00 52.56 C
416
+ ATOM 415 CE1 PHE A 52 -3.691 -1.327 1.158 1.00 52.56 C
417
+ ATOM 416 CE2 PHE A 52 -2.867 -3.281 0.035 1.00 52.56 C
418
+ ATOM 417 CZ PHE A 52 -3.604 -2.707 1.059 1.00 52.56 C
419
+ ATOM 418 N THR A 53 -4.668 0.096 -3.400 1.00 47.28 N
420
+ ATOM 419 CA THR A 53 -5.973 0.732 -3.258 1.00 47.28 C
421
+ ATOM 420 C THR A 53 -6.746 0.129 -2.086 1.00 47.28 C
422
+ ATOM 421 CB THR A 53 -6.805 0.596 -4.547 1.00 47.28 C
423
+ ATOM 422 O THR A 53 -6.875 -1.093 -1.983 1.00 47.28 O
424
+ ATOM 423 CG2 THR A 53 -8.102 1.394 -4.453 1.00 47.28 C
425
+ ATOM 424 OG1 THR A 53 -6.039 1.081 -5.656 1.00 47.28 O
426
+ ATOM 425 N VAL A 54 -6.883 0.927 -1.032 1.00 42.88 N
427
+ ATOM 426 CA VAL A 54 -7.641 0.465 0.127 1.00 42.88 C
428
+ ATOM 427 C VAL A 54 -9.000 1.157 0.166 1.00 42.88 C
429
+ ATOM 428 CB VAL A 54 -6.875 0.724 1.443 1.00 42.88 C
430
+ ATOM 429 O VAL A 54 -9.102 2.357 -0.101 1.00 42.88 O
431
+ ATOM 430 CG1 VAL A 54 -7.594 0.072 2.623 1.00 42.88 C
432
+ ATOM 431 CG2 VAL A 54 -5.441 0.206 1.336 1.00 42.88 C
433
+ ATOM 432 N THR A 55 -10.102 0.187 0.292 1.00 39.09 N
434
+ ATOM 433 CA THR A 55 -11.461 0.722 0.385 1.00 39.09 C
435
+ ATOM 434 C THR A 55 -11.961 0.669 1.824 1.00 39.09 C
436
+ ATOM 435 CB THR A 55 -12.430 -0.049 -0.530 1.00 39.09 C
437
+ ATOM 436 O THR A 55 -11.734 -0.313 2.533 1.00 39.09 O
438
+ ATOM 437 CG2 THR A 55 -13.617 0.821 -0.931 1.00 39.09 C
439
+ ATOM 438 OG1 THR A 55 -11.734 -0.462 -1.713 1.00 39.09 O
440
+ ATOM 439 N GLU A 56 -12.164 1.710 2.686 1.00 38.09 N
441
+ ATOM 440 CA GLU A 56 -12.906 1.782 3.943 1.00 38.09 C
442
+ ATOM 441 C GLU A 56 -14.297 1.173 3.805 1.00 38.09 C
443
+ ATOM 442 CB GLU A 56 -13.008 3.232 4.422 1.00 38.09 C
444
+ ATOM 443 O GLU A 56 -14.977 1.400 2.805 1.00 38.09 O
445
+ ATOM 444 CG GLU A 56 -12.047 3.578 5.555 1.00 38.09 C
446
+ ATOM 445 CD GLU A 56 -12.281 4.969 6.129 1.00 38.09 C
447
+ ATOM 446 OE1 GLU A 56 -11.609 5.328 7.125 1.00 38.09 O
448
+ ATOM 447 OE2 GLU A 56 -13.125 5.699 5.578 1.00 38.09 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_020_alphafold2_ptm_model_1_seed_001_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0001_unrelaxed_rank_020_alphafold2_ptm_model_1_seed_001.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 53.93321428571429,
6
+ "mean_plddt_core": 61.20727272727272,
7
+ "mean_plddt_switch_3A": 56.94199999999999,
8
+ "mean_plddt_switch_2A": 56.69761904761904,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.4977831323511115,
12
+ "rmsd_switch_3A": 10.138046878259418,
13
+ "rmsd_switch_2A": 10.641398074027295,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.39138,
18
+ "tmalign_tm2": 0.39138,
19
+ "tmalign_aligned_len": 36,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 2.676168672394144,
25
+ "rmsd_switch_3A": 6.466606233698697,
26
+ "rmsd_switch_2A": 6.35144529566508,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.49953,
31
+ "tmalign_tm2": 0.49953,
32
+ "tmalign_aligned_len": 45,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_001_alphafold2_ptm_model_2_seed_002.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -12.461 14.312 3.334 1.00 61.78 N
3
+ ATOM 2 CA THR A 1 -11.055 14.586 3.072 1.00 61.78 C
4
+ ATOM 3 C THR A 1 -10.359 13.359 2.492 1.00 61.78 C
5
+ ATOM 4 CB THR A 1 -10.320 15.031 4.352 1.00 61.78 C
6
+ ATOM 5 O THR A 1 -10.570 12.242 2.971 1.00 61.78 O
7
+ ATOM 6 CG2 THR A 1 -8.914 15.523 4.039 1.00 61.78 C
8
+ ATOM 7 OG1 THR A 1 -11.055 16.094 4.969 1.00 61.78 O
9
+ ATOM 8 N THR A 2 -9.695 13.547 1.253 1.00 60.06 N
10
+ ATOM 9 CA THR A 2 -9.062 12.453 0.519 1.00 60.06 C
11
+ ATOM 10 C THR A 2 -7.547 12.578 0.556 1.00 60.06 C
12
+ ATOM 11 CB THR A 2 -9.547 12.414 -0.944 1.00 60.06 C
13
+ ATOM 12 O THR A 2 -7.004 13.656 0.307 1.00 60.06 O
14
+ ATOM 13 CG2 THR A 2 -8.984 11.195 -1.674 1.00 60.06 C
15
+ ATOM 14 OG1 THR A 2 -10.977 12.359 -0.971 1.00 60.06 O
16
+ ATOM 15 N TYR A 3 -6.906 11.508 1.152 1.00 61.38 N
17
+ ATOM 16 CA TYR A 3 -5.449 11.453 1.169 1.00 61.38 C
18
+ ATOM 17 C TYR A 3 -4.926 10.484 0.115 1.00 61.38 C
19
+ ATOM 18 CB TYR A 3 -4.941 11.047 2.555 1.00 61.38 C
20
+ ATOM 19 O TYR A 3 -5.461 9.391 -0.048 1.00 61.38 O
21
+ ATOM 20 CG TYR A 3 -5.379 11.977 3.660 1.00 61.38 C
22
+ ATOM 21 CD1 TYR A 3 -4.594 13.062 4.031 1.00 61.38 C
23
+ ATOM 22 CD2 TYR A 3 -6.574 11.766 4.340 1.00 61.38 C
24
+ ATOM 23 CE1 TYR A 3 -4.992 13.922 5.051 1.00 61.38 C
25
+ ATOM 24 CE2 TYR A 3 -6.980 12.617 5.359 1.00 61.38 C
26
+ ATOM 25 OH TYR A 3 -6.586 14.539 6.719 1.00 61.38 O
27
+ ATOM 26 CZ TYR A 3 -6.188 13.688 5.707 1.00 61.38 C
28
+ ATOM 27 N LYS A 4 -3.980 11.078 -0.768 1.00 63.97 N
29
+ ATOM 28 CA LYS A 4 -3.441 10.242 -1.838 1.00 63.97 C
30
+ ATOM 29 C LYS A 4 -1.931 10.078 -1.701 1.00 63.97 C
31
+ ATOM 30 CB LYS A 4 -3.783 10.836 -3.205 1.00 63.97 C
32
+ ATOM 31 O LYS A 4 -1.218 11.055 -1.448 1.00 63.97 O
33
+ ATOM 32 CG LYS A 4 -3.547 9.883 -4.371 1.00 63.97 C
34
+ ATOM 33 CD LYS A 4 -4.008 10.492 -5.688 1.00 63.97 C
35
+ ATOM 34 CE LYS A 4 -3.699 9.578 -6.867 1.00 63.97 C
36
+ ATOM 35 NZ LYS A 4 -4.109 10.188 -8.164 1.00 63.97 N
37
+ ATOM 36 N LEU A 5 -1.498 8.719 -1.676 1.00 67.81 N
38
+ ATOM 37 CA LEU A 5 -0.069 8.430 -1.751 1.00 67.81 C
39
+ ATOM 38 C LEU A 5 0.297 7.848 -3.111 1.00 67.81 C
40
+ ATOM 39 CB LEU A 5 0.345 7.465 -0.638 1.00 67.81 C
41
+ ATOM 40 O LEU A 5 -0.288 6.852 -3.541 1.00 67.81 O
42
+ ATOM 41 CG LEU A 5 1.833 7.121 -0.561 1.00 67.81 C
43
+ ATOM 42 CD1 LEU A 5 2.623 8.297 0.005 1.00 67.81 C
44
+ ATOM 43 CD2 LEU A 5 2.047 5.867 0.285 1.00 67.81 C
45
+ ATOM 44 N ILE A 6 1.281 8.508 -3.762 1.00 67.12 N
46
+ ATOM 45 CA ILE A 6 1.695 8.062 -5.090 1.00 67.12 C
47
+ ATOM 46 C ILE A 6 3.150 7.598 -5.047 1.00 67.12 C
48
+ ATOM 47 CB ILE A 6 1.518 9.180 -6.141 1.00 67.12 C
49
+ ATOM 48 O ILE A 6 4.039 8.359 -4.648 1.00 67.12 O
50
+ ATOM 49 CG1 ILE A 6 0.068 9.680 -6.148 1.00 67.12 C
51
+ ATOM 50 CG2 ILE A 6 1.933 8.680 -7.531 1.00 67.12 C
52
+ ATOM 51 CD1 ILE A 6 -0.154 10.914 -7.004 1.00 67.12 C
53
+ ATOM 52 N LEU A 7 3.264 6.277 -5.391 1.00 70.81 N
54
+ ATOM 53 CA LEU A 7 4.613 5.730 -5.461 1.00 70.81 C
55
+ ATOM 54 C LEU A 7 5.016 5.461 -6.910 1.00 70.81 C
56
+ ATOM 55 CB LEU A 7 4.711 4.438 -4.645 1.00 70.81 C
57
+ ATOM 56 O LEU A 7 4.293 4.781 -7.645 1.00 70.81 O
58
+ ATOM 57 CG LEU A 7 4.445 4.562 -3.145 1.00 70.81 C
59
+ ATOM 58 CD1 LEU A 7 4.250 3.186 -2.523 1.00 70.81 C
60
+ ATOM 59 CD2 LEU A 7 5.582 5.309 -2.459 1.00 70.81 C
61
+ ATOM 60 N ASN A 8 6.176 6.184 -7.375 1.00 69.31 N
62
+ ATOM 61 CA ASN A 8 6.723 5.918 -8.703 1.00 69.31 C
63
+ ATOM 62 C ASN A 8 7.809 4.844 -8.648 1.00 69.31 C
64
+ ATOM 63 CB ASN A 8 7.273 7.199 -9.320 1.00 69.31 C
65
+ ATOM 64 O ASN A 8 8.891 5.078 -8.109 1.00 69.31 O
66
+ ATOM 65 CG ASN A 8 7.461 7.090 -10.820 1.00 69.31 C
67
+ ATOM 66 ND2 ASN A 8 7.336 8.211 -11.523 1.00 69.31 N
68
+ ATOM 67 OD1 ASN A 8 7.711 6.000 -11.352 1.00 69.31 O
69
+ ATOM 68 N LEU A 9 7.457 3.707 -9.172 1.00 64.50 N
70
+ ATOM 69 CA LEU A 9 8.328 2.545 -9.039 1.00 64.50 C
71
+ ATOM 70 C LEU A 9 9.391 2.539 -10.133 1.00 64.50 C
72
+ ATOM 71 CB LEU A 9 7.512 1.251 -9.102 1.00 64.50 C
73
+ ATOM 72 O LEU A 9 10.391 1.823 -10.031 1.00 64.50 O
74
+ ATOM 73 CG LEU A 9 6.480 1.048 -7.992 1.00 64.50 C
75
+ ATOM 74 CD1 LEU A 9 5.625 -0.179 -8.281 1.00 64.50 C
76
+ ATOM 75 CD2 LEU A 9 7.172 0.915 -6.637 1.00 64.50 C
77
+ ATOM 76 N LYS A 10 9.398 3.414 -11.172 1.00 60.03 N
78
+ ATOM 77 CA LYS A 10 10.328 3.551 -12.281 1.00 60.03 C
79
+ ATOM 78 C LYS A 10 11.578 4.324 -11.867 1.00 60.03 C
80
+ ATOM 79 CB LYS A 10 9.656 4.246 -13.469 1.00 60.03 C
81
+ ATOM 80 O LYS A 10 12.680 4.023 -12.328 1.00 60.03 O
82
+ ATOM 81 CG LYS A 10 9.445 3.344 -14.680 1.00 60.03 C
83
+ ATOM 82 CD LYS A 10 8.961 4.137 -15.883 1.00 60.03 C
84
+ ATOM 83 CE LYS A 10 8.750 3.234 -17.094 1.00 60.03 C
85
+ ATOM 84 NZ LYS A 10 8.406 4.020 -18.312 1.00 60.03 N
86
+ ATOM 85 N GLN A 11 11.500 5.234 -10.945 1.00 51.62 N
87
+ ATOM 86 CA GLN A 11 12.562 6.090 -10.430 1.00 51.62 C
88
+ ATOM 87 C GLN A 11 13.336 5.398 -9.312 1.00 51.62 C
89
+ ATOM 88 CB GLN A 11 11.992 7.418 -9.938 1.00 51.62 C
90
+ ATOM 89 O GLN A 11 14.445 5.812 -8.969 1.00 51.62 O
91
+ ATOM 90 CG GLN A 11 11.758 8.445 -11.039 1.00 51.62 C
92
+ ATOM 91 CD GLN A 11 11.453 9.828 -10.500 1.00 51.62 C
93
+ ATOM 92 NE2 GLN A 11 10.781 10.641 -11.305 1.00 51.62 N
94
+ ATOM 93 OE1 GLN A 11 11.812 10.156 -9.367 1.00 51.62 O
95
+ ATOM 94 N ALA A 12 12.828 4.281 -8.805 1.00 52.06 N
96
+ ATOM 95 CA ALA A 12 13.484 3.527 -7.746 1.00 52.06 C
97
+ ATOM 96 C ALA A 12 14.594 2.645 -8.312 1.00 52.06 C
98
+ ATOM 97 CB ALA A 12 12.469 2.676 -6.988 1.00 52.06 C
99
+ ATOM 98 O ALA A 12 15.531 2.279 -7.594 1.00 52.06 O
100
+ ATOM 99 N LYS A 13 14.742 2.609 -9.695 1.00 46.03 N
101
+ ATOM 100 CA LYS A 13 15.641 1.651 -10.336 1.00 46.03 C
102
+ ATOM 101 C LYS A 13 16.891 2.338 -10.859 1.00 46.03 C
103
+ ATOM 102 CB LYS A 13 14.922 0.938 -11.484 1.00 46.03 C
104
+ ATOM 103 O LYS A 13 17.984 1.749 -10.852 1.00 46.03 O
105
+ ATOM 104 CG LYS A 13 14.195 -0.333 -11.062 1.00 46.03 C
106
+ ATOM 105 CD LYS A 13 13.695 -1.117 -12.273 1.00 46.03 C
107
+ ATOM 106 CE LYS A 13 12.922 -2.359 -11.852 1.00 46.03 C
108
+ ATOM 107 NZ LYS A 13 12.547 -3.201 -13.023 1.00 46.03 N
109
+ ATOM 108 N GLU A 14 17.125 3.699 -10.555 1.00 41.06 N
110
+ ATOM 109 CA GLU A 14 18.344 4.137 -11.227 1.00 41.06 C
111
+ ATOM 110 C GLU A 14 19.016 5.273 -10.461 1.00 41.06 C
112
+ ATOM 111 CB GLU A 14 18.031 4.582 -12.656 1.00 41.06 C
113
+ ATOM 112 O GLU A 14 20.250 5.348 -10.406 1.00 41.06 O
114
+ ATOM 113 CG GLU A 14 18.344 3.521 -13.711 1.00 41.06 C
115
+ ATOM 114 CD GLU A 14 18.078 3.994 -15.133 1.00 41.06 C
116
+ ATOM 115 OE1 GLU A 14 18.984 4.609 -15.734 1.00 41.06 O
117
+ ATOM 116 OE2 GLU A 14 16.969 3.746 -15.641 1.00 41.06 O
118
+ ATOM 117 N GLU A 15 18.984 5.449 -9.109 1.00 35.28 N
119
+ ATOM 118 CA GLU A 15 19.938 6.363 -8.492 1.00 35.28 C
120
+ ATOM 119 C GLU A 15 19.344 7.031 -7.258 1.00 35.28 C
121
+ ATOM 120 CB GLU A 15 20.391 7.430 -9.500 1.00 35.28 C
122
+ ATOM 121 O GLU A 15 19.969 7.910 -6.660 1.00 35.28 O
123
+ ATOM 122 CG GLU A 15 21.891 7.414 -9.789 1.00 35.28 C
124
+ ATOM 123 CD GLU A 15 22.297 8.359 -10.906 1.00 35.28 C
125
+ ATOM 124 OE1 GLU A 15 22.453 9.570 -10.641 1.00 35.28 O
126
+ ATOM 125 OE2 GLU A 15 22.438 7.887 -12.055 1.00 35.28 O
127
+ ATOM 126 N ALA A 16 18.859 6.445 -6.281 1.00 37.91 N
128
+ ATOM 127 CA ALA A 16 18.531 7.191 -5.066 1.00 37.91 C
129
+ ATOM 128 C ALA A 16 18.203 6.250 -3.914 1.00 37.91 C
130
+ ATOM 129 CB ALA A 16 17.375 8.156 -5.320 1.00 37.91 C
131
+ ATOM 130 O ALA A 16 17.094 5.719 -3.844 1.00 37.91 O
132
+ ATOM 131 N ILE A 17 19.016 5.289 -3.645 1.00 39.97 N
133
+ ATOM 132 CA ILE A 17 18.969 4.465 -2.441 1.00 39.97 C
134
+ ATOM 133 C ILE A 17 19.594 5.227 -1.270 1.00 39.97 C
135
+ ATOM 134 CB ILE A 17 19.703 3.119 -2.648 1.00 39.97 C
136
+ ATOM 135 O ILE A 17 20.797 5.480 -1.250 1.00 39.97 O
137
+ ATOM 136 CG1 ILE A 17 19.141 2.381 -3.861 1.00 39.97 C
138
+ ATOM 137 CG2 ILE A 17 19.625 2.256 -1.387 1.00 39.97 C
139
+ ATOM 138 CD1 ILE A 17 19.562 0.921 -3.955 1.00 39.97 C
140
+ ATOM 139 N LYS A 18 19.328 6.566 -1.026 1.00 37.97 N
141
+ ATOM 140 CA LYS A 18 19.703 6.949 0.332 1.00 37.97 C
142
+ ATOM 141 C LYS A 18 18.672 7.891 0.942 1.00 37.97 C
143
+ ATOM 142 CB LYS A 18 21.078 7.605 0.344 1.00 37.97 C
144
+ ATOM 143 O LYS A 18 18.422 7.859 2.150 1.00 37.97 O
145
+ ATOM 144 CG LYS A 18 22.094 6.918 1.251 1.00 37.97 C
146
+ ATOM 145 CD LYS A 18 23.438 7.613 1.216 1.00 37.97 C
147
+ ATOM 146 CE LYS A 18 24.469 6.887 2.070 1.00 37.97 C
148
+ ATOM 147 NZ LYS A 18 25.781 7.609 2.102 1.00 37.97 N
149
+ ATOM 148 N GLU A 19 17.359 7.938 0.450 1.00 40.81 N
150
+ ATOM 149 CA GLU A 19 16.328 8.602 1.251 1.00 40.81 C
151
+ ATOM 150 C GLU A 19 14.938 8.383 0.655 1.00 40.81 C
152
+ ATOM 151 CB GLU A 19 16.625 10.094 1.373 1.00 40.81 C
153
+ ATOM 152 O GLU A 19 14.055 9.227 0.826 1.00 40.81 O
154
+ ATOM 153 CG GLU A 19 17.562 10.445 2.523 1.00 40.81 C
155
+ ATOM 154 CD GLU A 19 17.609 11.938 2.818 1.00 40.81 C
156
+ ATOM 155 OE1 GLU A 19 16.797 12.422 3.629 1.00 40.81 O
157
+ ATOM 156 OE2 GLU A 19 18.484 12.617 2.236 1.00 40.81 O
158
+ ATOM 157 N LEU A 20 14.797 7.336 -0.195 1.00 44.88 N
159
+ ATOM 158 CA LEU A 20 13.469 7.055 -0.739 1.00 44.88 C
160
+ ATOM 159 C LEU A 20 12.758 5.988 0.087 1.00 44.88 C
161
+ ATOM 160 CB LEU A 20 13.578 6.602 -2.197 1.00 44.88 C
162
+ ATOM 161 O LEU A 20 13.352 4.961 0.425 1.00 44.88 O
163
+ ATOM 162 CG LEU A 20 13.477 7.699 -3.258 1.00 44.88 C
164
+ ATOM 163 CD1 LEU A 20 14.359 7.355 -4.457 1.00 44.88 C
165
+ ATOM 164 CD2 LEU A 20 12.031 7.902 -3.688 1.00 44.88 C
166
+ ATOM 165 N VAL A 21 12.523 6.168 1.354 1.00 52.25 N
167
+ ATOM 166 CA VAL A 21 11.633 5.277 2.098 1.00 52.25 C
168
+ ATOM 167 C VAL A 21 11.141 4.156 1.185 1.00 52.25 C
169
+ ATOM 168 CB VAL A 21 10.430 6.047 2.693 1.00 52.25 C
170
+ ATOM 169 O VAL A 21 10.641 4.418 0.086 1.00 52.25 O
171
+ ATOM 170 CG1 VAL A 21 9.477 5.090 3.404 1.00 52.25 C
172
+ ATOM 171 CG2 VAL A 21 10.914 7.133 3.650 1.00 52.25 C
173
+ ATOM 172 N ASP A 22 11.945 3.162 0.807 1.00 62.50 N
174
+ ATOM 173 CA ASP A 22 11.594 1.899 0.166 1.00 62.50 C
175
+ ATOM 174 C ASP A 22 10.078 1.745 0.052 1.00 62.50 C
176
+ ATOM 175 CB ASP A 22 12.188 0.721 0.941 1.00 62.50 C
177
+ ATOM 176 O ASP A 22 9.344 2.105 0.971 1.00 62.50 O
178
+ ATOM 177 CG ASP A 22 12.039 -0.603 0.211 1.00 62.50 C
179
+ ATOM 178 OD1 ASP A 22 11.070 -1.347 0.485 1.00 62.50 O
180
+ ATOM 179 OD2 ASP A 22 12.898 -0.905 -0.644 1.00 62.50 O
181
+ ATOM 180 N ALA A 23 9.484 2.012 -1.054 1.00 58.66 N
182
+ ATOM 181 CA ALA A 23 8.086 1.779 -1.409 1.00 58.66 C
183
+ ATOM 182 C ALA A 23 7.430 0.805 -0.437 1.00 58.66 C
184
+ ATOM 183 CB ALA A 23 7.984 1.253 -2.838 1.00 58.66 C
185
+ ATOM 184 O ALA A 23 6.273 0.989 -0.053 1.00 58.66 O
186
+ ATOM 185 N GLY A 24 8.242 -0.142 0.044 1.00 64.00 N
187
+ ATOM 186 CA GLY A 24 7.727 -1.089 1.021 1.00 64.00 C
188
+ ATOM 187 C GLY A 24 7.488 -0.468 2.385 1.00 64.00 C
189
+ ATOM 188 O GLY A 24 6.484 -0.755 3.037 1.00 64.00 O
190
+ ATOM 189 N THR A 25 8.367 0.403 2.762 1.00 69.25 N
191
+ ATOM 190 CA THR A 25 8.266 1.110 4.031 1.00 69.25 C
192
+ ATOM 191 C THR A 25 7.164 2.168 3.979 1.00 69.25 C
193
+ ATOM 192 CB THR A 25 9.602 1.776 4.410 1.00 69.25 C
194
+ ATOM 193 O THR A 25 6.418 2.342 4.941 1.00 69.25 O
195
+ ATOM 194 CG2 THR A 25 9.508 2.471 5.762 1.00 69.25 C
196
+ ATOM 195 OG1 THR A 25 10.625 0.776 4.465 1.00 69.25 O
197
+ ATOM 196 N ALA A 26 6.973 2.830 2.885 1.00 65.31 N
198
+ ATOM 197 CA ALA A 26 5.918 3.814 2.666 1.00 65.31 C
199
+ ATOM 198 C ALA A 26 4.539 3.156 2.689 1.00 65.31 C
200
+ ATOM 199 CB ALA A 26 6.133 4.539 1.340 1.00 65.31 C
201
+ ATOM 200 O ALA A 26 3.600 3.695 3.279 1.00 65.31 O
202
+ ATOM 201 N GLU A 27 4.512 1.997 2.184 1.00 65.88 N
203
+ ATOM 202 CA GLU A 27 3.277 1.217 2.211 1.00 65.88 C
204
+ ATOM 203 C GLU A 27 2.906 0.821 3.637 1.00 65.88 C
205
+ ATOM 204 CB GLU A 27 3.410 -0.032 1.336 1.00 65.88 C
206
+ ATOM 205 O GLU A 27 1.745 0.934 4.035 1.00 65.88 O
207
+ ATOM 206 CG GLU A 27 2.102 -0.781 1.131 1.00 65.88 C
208
+ ATOM 207 CD GLU A 27 2.236 -1.980 0.205 1.00 65.88 C
209
+ ATOM 208 OE1 GLU A 27 2.514 -3.098 0.697 1.00 65.88 O
210
+ ATOM 209 OE2 GLU A 27 2.061 -1.801 -1.021 1.00 65.88 O
211
+ ATOM 210 N LYS A 28 3.816 0.382 4.367 1.00 69.56 N
212
+ ATOM 211 CA LYS A 28 3.594 -0.033 5.746 1.00 69.56 C
213
+ ATOM 212 C LYS A 28 3.154 1.146 6.613 1.00 69.56 C
214
+ ATOM 213 CB LYS A 28 4.859 -0.667 6.328 1.00 69.56 C
215
+ ATOM 214 O LYS A 28 2.232 1.021 7.422 1.00 69.56 O
216
+ ATOM 215 CG LYS A 28 4.590 -1.703 7.410 1.00 69.56 C
217
+ ATOM 216 CD LYS A 28 5.883 -2.307 7.938 1.00 69.56 C
218
+ ATOM 217 CE LYS A 28 5.625 -3.287 9.078 1.00 69.56 C
219
+ ATOM 218 NZ LYS A 28 6.883 -3.938 9.547 1.00 69.56 N
220
+ ATOM 219 N TYR A 29 3.783 2.242 6.461 1.00 67.69 N
221
+ ATOM 220 CA TYR A 29 3.486 3.432 7.250 1.00 67.69 C
222
+ ATOM 221 C TYR A 29 2.104 3.979 6.918 1.00 67.69 C
223
+ ATOM 222 CB TYR A 29 4.547 4.512 7.016 1.00 67.69 C
224
+ ATOM 223 O TYR A 29 1.344 4.352 7.816 1.00 67.69 O
225
+ ATOM 224 CG TYR A 29 5.676 4.484 8.016 1.00 67.69 C
226
+ ATOM 225 CD1 TYR A 29 5.566 5.145 9.242 1.00 67.69 C
227
+ ATOM 226 CD2 TYR A 29 6.852 3.797 7.742 1.00 67.69 C
228
+ ATOM 227 CE1 TYR A 29 6.605 5.125 10.164 1.00 67.69 C
229
+ ATOM 228 CE2 TYR A 29 7.898 3.770 8.664 1.00 67.69 C
230
+ ATOM 229 OH TYR A 29 8.797 4.410 10.781 1.00 67.69 O
231
+ ATOM 230 CZ TYR A 29 7.766 4.434 9.867 1.00 67.69 C
232
+ ATOM 231 N PHE A 30 1.715 3.875 5.684 1.00 66.50 N
233
+ ATOM 232 CA PHE A 30 0.414 4.395 5.277 1.00 66.50 C
234
+ ATOM 233 C PHE A 30 -0.704 3.459 5.719 1.00 66.50 C
235
+ ATOM 234 CB PHE A 30 0.362 4.598 3.760 1.00 66.50 C
236
+ ATOM 235 O PHE A 30 -1.764 3.910 6.156 1.00 66.50 O
237
+ ATOM 236 CG PHE A 30 0.249 6.039 3.342 1.00 66.50 C
238
+ ATOM 237 CD1 PHE A 30 -0.996 6.629 3.164 1.00 66.50 C
239
+ ATOM 238 CD2 PHE A 30 1.388 6.801 3.125 1.00 66.50 C
240
+ ATOM 239 CE1 PHE A 30 -1.104 7.961 2.777 1.00 66.50 C
241
+ ATOM 240 CE2 PHE A 30 1.288 8.133 2.738 1.00 66.50 C
242
+ ATOM 241 CZ PHE A 30 0.041 8.711 2.564 1.00 66.50 C
243
+ ATOM 242 N LYS A 31 -0.458 2.236 5.691 1.00 66.81 N
244
+ ATOM 243 CA LYS A 31 -1.393 1.254 6.234 1.00 66.81 C
245
+ ATOM 244 C LYS A 31 -1.594 1.456 7.730 1.00 66.81 C
246
+ ATOM 245 CB LYS A 31 -0.898 -0.167 5.957 1.00 66.81 C
247
+ ATOM 246 O LYS A 31 -2.711 1.331 8.234 1.00 66.81 O
248
+ ATOM 247 CG LYS A 31 -1.314 -0.714 4.598 1.00 66.81 C
249
+ ATOM 248 CD LYS A 31 -0.926 -2.180 4.445 1.00 66.81 C
250
+ ATOM 249 CE LYS A 31 -1.340 -2.727 3.086 1.00 66.81 C
251
+ ATOM 250 NZ LYS A 31 -0.958 -4.164 2.928 1.00 66.81 N
252
+ ATOM 251 N LEU A 32 -0.530 1.731 8.398 1.00 71.62 N
253
+ ATOM 252 CA LEU A 32 -0.578 1.980 9.836 1.00 71.62 C
254
+ ATOM 253 C LEU A 32 -1.411 3.219 10.148 1.00 71.62 C
255
+ ATOM 254 CB LEU A 32 0.837 2.150 10.398 1.00 71.62 C
256
+ ATOM 255 O LEU A 32 -2.223 3.211 11.078 1.00 71.62 O
257
+ ATOM 256 CG LEU A 32 1.594 0.862 10.727 1.00 71.62 C
258
+ ATOM 257 CD1 LEU A 32 3.090 1.139 10.836 1.00 71.62 C
259
+ ATOM 258 CD2 LEU A 32 1.065 0.249 12.023 1.00 71.62 C
260
+ ATOM 259 N ILE A 33 -1.211 4.246 9.414 1.00 66.00 N
261
+ ATOM 260 CA ILE A 33 -1.950 5.492 9.586 1.00 66.00 C
262
+ ATOM 261 C ILE A 33 -3.418 5.273 9.234 1.00 66.00 C
263
+ ATOM 262 CB ILE A 33 -1.353 6.629 8.734 1.00 66.00 C
264
+ ATOM 263 O ILE A 33 -4.312 5.754 9.930 1.00 66.00 O
265
+ ATOM 264 CG1 ILE A 33 0.067 6.965 9.203 1.00 66.00 C
266
+ ATOM 265 CG2 ILE A 33 -2.252 7.871 8.773 1.00 66.00 C
267
+ ATOM 266 CD1 ILE A 33 0.803 7.945 8.297 1.00 66.00 C
268
+ ATOM 267 N ALA A 34 -3.664 4.570 8.133 1.00 63.44 N
269
+ ATOM 268 CA ALA A 34 -5.035 4.273 7.727 1.00 63.44 C
270
+ ATOM 269 C ALA A 34 -5.750 3.430 8.781 1.00 63.44 C
271
+ ATOM 270 CB ALA A 34 -5.043 3.559 6.379 1.00 63.44 C
272
+ ATOM 271 O ALA A 34 -6.910 3.688 9.102 1.00 63.44 O
273
+ ATOM 272 N ASN A 35 -5.078 2.438 9.297 1.00 67.56 N
274
+ ATOM 273 CA ASN A 35 -5.641 1.565 10.320 1.00 67.56 C
275
+ ATOM 274 C ASN A 35 -5.898 2.320 11.617 1.00 67.56 C
276
+ ATOM 275 CB ASN A 35 -4.719 0.370 10.570 1.00 67.56 C
277
+ ATOM 276 O ASN A 35 -6.891 2.066 12.305 1.00 67.56 O
278
+ ATOM 277 CG ASN A 35 -5.051 -0.817 9.688 1.00 67.56 C
279
+ ATOM 278 ND2 ASN A 35 -4.023 -1.565 9.297 1.00 67.56 N
280
+ ATOM 279 OD1 ASN A 35 -6.215 -1.060 9.359 1.00 67.56 O
281
+ ATOM 280 N ALA A 36 -5.008 3.186 12.055 1.00 70.00 N
282
+ ATOM 281 CA ALA A 36 -5.145 4.008 13.250 1.00 70.00 C
283
+ ATOM 282 C ALA A 36 -6.352 4.934 13.148 1.00 70.00 C
284
+ ATOM 283 CB ALA A 36 -3.873 4.820 13.484 1.00 70.00 C
285
+ ATOM 284 O ALA A 36 -7.020 5.211 14.148 1.00 70.00 O
286
+ ATOM 285 N LYS A 37 -6.719 5.262 11.938 1.00 63.38 N
287
+ ATOM 286 CA LYS A 37 -7.805 6.219 11.750 1.00 63.38 C
288
+ ATOM 287 C LYS A 37 -9.070 5.527 11.250 1.00 63.38 C
289
+ ATOM 288 CB LYS A 37 -7.387 7.316 10.773 1.00 63.38 C
290
+ ATOM 289 O LYS A 37 -10.078 6.184 10.984 1.00 63.38 O
291
+ ATOM 290 CG LYS A 37 -6.309 8.250 11.305 1.00 63.38 C
292
+ ATOM 291 CD LYS A 37 -6.312 9.586 10.586 1.00 63.38 C
293
+ ATOM 292 CE LYS A 37 -5.273 10.539 11.156 1.00 63.38 C
294
+ ATOM 293 NZ LYS A 37 -5.801 11.930 11.266 1.00 63.38 N
295
+ ATOM 294 N THR A 38 -9.109 4.039 11.281 1.00 64.69 N
296
+ ATOM 295 CA THR A 38 -10.203 3.186 10.836 1.00 64.69 C
297
+ ATOM 296 C THR A 38 -10.633 3.553 9.422 1.00 64.69 C
298
+ ATOM 297 CB THR A 38 -11.414 3.283 11.789 1.00 64.69 C
299
+ ATOM 298 O THR A 38 -11.828 3.576 9.117 1.00 64.69 O
300
+ ATOM 299 CG2 THR A 38 -11.523 2.039 12.664 1.00 64.69 C
301
+ ATOM 300 OG1 THR A 38 -11.258 4.434 12.633 1.00 64.69 O
302
+ ATOM 301 N VAL A 39 -9.719 4.137 8.703 1.00 65.31 N
303
+ ATOM 302 CA VAL A 39 -10.000 4.543 7.328 1.00 65.31 C
304
+ ATOM 303 C VAL A 39 -9.523 3.457 6.363 1.00 65.31 C
305
+ ATOM 304 CB VAL A 39 -9.328 5.891 6.988 1.00 65.31 C
306
+ ATOM 305 O VAL A 39 -8.445 2.893 6.539 1.00 65.31 O
307
+ ATOM 306 CG1 VAL A 39 -9.703 6.344 5.578 1.00 65.31 C
308
+ ATOM 307 CG2 VAL A 39 -9.711 6.953 8.016 1.00 65.31 C
309
+ ATOM 308 N GLU A 40 -10.523 2.945 5.590 1.00 67.12 N
310
+ ATOM 309 CA GLU A 40 -10.227 1.931 4.582 1.00 67.12 C
311
+ ATOM 310 C GLU A 40 -9.664 2.561 3.311 1.00 67.12 C
312
+ ATOM 311 CB GLU A 40 -11.477 1.113 4.258 1.00 67.12 C
313
+ ATOM 312 O GLU A 40 -10.125 3.621 2.881 1.00 67.12 O
314
+ ATOM 313 CG GLU A 40 -11.820 0.068 5.309 1.00 67.12 C
315
+ ATOM 314 CD GLU A 40 -12.852 -0.944 4.832 1.00 67.12 C
316
+ ATOM 315 OE1 GLU A 40 -12.461 -2.043 4.379 1.00 67.12 O
317
+ ATOM 316 OE2 GLU A 40 -14.062 -0.636 4.914 1.00 67.12 O
318
+ ATOM 317 N GLY A 41 -8.430 2.346 2.926 1.00 65.38 N
319
+ ATOM 318 CA GLY A 41 -7.801 2.855 1.719 1.00 65.38 C
320
+ ATOM 319 C GLY A 41 -7.660 1.810 0.629 1.00 65.38 C
321
+ ATOM 320 O GLY A 41 -7.879 0.620 0.873 1.00 65.38 O
322
+ ATOM 321 N VAL A 42 -7.738 2.283 -0.678 1.00 75.69 N
323
+ ATOM 322 CA VAL A 42 -7.613 1.399 -1.833 1.00 75.69 C
324
+ ATOM 323 C VAL A 42 -6.277 1.644 -2.531 1.00 75.69 C
325
+ ATOM 324 CB VAL A 42 -8.781 1.601 -2.828 1.00 75.69 C
326
+ ATOM 325 O VAL A 42 -5.883 2.791 -2.744 1.00 75.69 O
327
+ ATOM 326 CG1 VAL A 42 -8.641 0.652 -4.020 1.00 75.69 C
328
+ ATOM 327 CG2 VAL A 42 -10.125 1.394 -2.127 1.00 75.69 C
329
+ ATOM 328 N TRP A 43 -5.613 0.408 -2.871 1.00 72.69 N
330
+ ATOM 329 CA TRP A 43 -4.387 0.515 -3.652 1.00 72.69 C
331
+ ATOM 330 C TRP A 43 -4.660 0.268 -5.133 1.00 72.69 C
332
+ ATOM 331 CB TRP A 43 -3.336 -0.475 -3.141 1.00 72.69 C
333
+ ATOM 332 O TRP A 43 -5.402 -0.651 -5.488 1.00 72.69 O
334
+ ATOM 333 CG TRP A 43 -2.723 -0.090 -1.828 1.00 72.69 C
335
+ ATOM 334 CD1 TRP A 43 -3.064 -0.560 -0.591 1.00 72.69 C
336
+ ATOM 335 CD2 TRP A 43 -1.665 0.852 -1.623 1.00 72.69 C
337
+ ATOM 336 CE2 TRP A 43 -1.414 0.901 -0.233 1.00 72.69 C
338
+ ATOM 337 CE3 TRP A 43 -0.904 1.658 -2.479 1.00 72.69 C
339
+ ATOM 338 NE1 TRP A 43 -2.281 0.032 0.373 1.00 72.69 N
340
+ ATOM 339 CH2 TRP A 43 0.298 2.506 -0.542 1.00 72.69 C
341
+ ATOM 340 CZ2 TRP A 43 -0.432 1.728 0.319 1.00 72.69 C
342
+ ATOM 341 CZ3 TRP A 43 0.073 2.479 -1.928 1.00 72.69 C
343
+ ATOM 342 N THR A 44 -4.078 1.244 -5.918 1.00 76.31 N
344
+ ATOM 343 CA THR A 44 -4.156 1.004 -7.355 1.00 76.31 C
345
+ ATOM 344 C THR A 44 -2.771 1.094 -7.992 1.00 76.31 C
346
+ ATOM 345 CB THR A 44 -5.105 2.006 -8.039 1.00 76.31 C
347
+ ATOM 346 O THR A 44 -1.930 1.880 -7.555 1.00 76.31 O
348
+ ATOM 347 CG2 THR A 44 -6.543 1.801 -7.578 1.00 76.31 C
349
+ ATOM 348 OG1 THR A 44 -4.695 3.340 -7.711 1.00 76.31 O
350
+ ATOM 349 N LEU A 45 -2.564 0.114 -8.828 1.00 74.25 N
351
+ ATOM 350 CA LEU A 45 -1.312 0.128 -9.570 1.00 74.25 C
352
+ ATOM 351 C LEU A 45 -1.568 0.379 -11.055 1.00 74.25 C
353
+ ATOM 352 CB LEU A 45 -0.563 -1.195 -9.391 1.00 74.25 C
354
+ ATOM 353 O LEU A 45 -2.350 -0.338 -11.688 1.00 74.25 O
355
+ ATOM 354 CG LEU A 45 0.790 -1.311 -10.094 1.00 74.25 C
356
+ ATOM 355 CD1 LEU A 45 1.804 -0.371 -9.445 1.00 74.25 C
357
+ ATOM 356 CD2 LEU A 45 1.290 -2.750 -10.055 1.00 74.25 C
358
+ ATOM 357 N LYS A 46 -1.018 1.495 -11.609 1.00 75.00 N
359
+ ATOM 358 CA LYS A 46 -1.102 1.809 -13.031 1.00 75.00 C
360
+ ATOM 359 C LYS A 46 0.246 2.277 -13.570 1.00 75.00 C
361
+ ATOM 360 CB LYS A 46 -2.168 2.875 -13.289 1.00 75.00 C
362
+ ATOM 361 O LYS A 46 0.856 3.195 -13.023 1.00 75.00 O
363
+ ATOM 362 CG LYS A 46 -2.512 3.070 -14.758 1.00 75.00 C
364
+ ATOM 363 CD LYS A 46 -3.635 4.082 -14.938 1.00 75.00 C
365
+ ATOM 364 CE LYS A 46 -3.936 4.328 -16.406 1.00 75.00 C
366
+ ATOM 365 NZ LYS A 46 -5.039 5.316 -16.594 1.00 75.00 N
367
+ ATOM 366 N ASP A 47 0.697 1.649 -14.594 1.00 72.00 N
368
+ ATOM 367 CA ASP A 47 1.896 2.061 -15.312 1.00 72.00 C
369
+ ATOM 368 C ASP A 47 3.078 2.240 -14.367 1.00 72.00 C
370
+ ATOM 369 CB ASP A 47 1.638 3.355 -16.094 1.00 72.00 C
371
+ ATOM 370 O ASP A 47 3.814 3.223 -14.469 1.00 72.00 O
372
+ ATOM 371 CG ASP A 47 0.820 3.141 -17.344 1.00 72.00 C
373
+ ATOM 372 OD1 ASP A 47 1.396 2.775 -18.391 1.00 72.00 O
374
+ ATOM 373 OD2 ASP A 47 -0.413 3.342 -17.297 1.00 72.00 O
375
+ ATOM 374 N GLU A 48 3.260 1.418 -13.273 1.00 74.69 N
376
+ ATOM 375 CA GLU A 48 4.387 1.350 -12.344 1.00 74.69 C
377
+ ATOM 376 C GLU A 48 4.281 2.422 -11.266 1.00 74.69 C
378
+ ATOM 377 CB GLU A 48 5.711 1.494 -13.102 1.00 74.69 C
379
+ ATOM 378 O GLU A 48 5.281 2.781 -10.641 1.00 74.69 O
380
+ ATOM 379 CG GLU A 48 5.945 0.410 -14.141 1.00 74.69 C
381
+ ATOM 380 CD GLU A 48 7.184 0.653 -14.992 1.00 74.69 C
382
+ ATOM 381 OE1 GLU A 48 8.266 0.129 -14.656 1.00 74.69 O
383
+ ATOM 382 OE2 GLU A 48 7.066 1.375 -16.016 1.00 74.69 O
384
+ ATOM 383 N ILE A 49 3.188 3.047 -11.305 1.00 71.62 N
385
+ ATOM 384 CA ILE A 49 2.811 3.998 -10.266 1.00 71.62 C
386
+ ATOM 385 C ILE A 49 1.809 3.350 -9.312 1.00 71.62 C
387
+ ATOM 386 CB ILE A 49 2.217 5.289 -10.867 1.00 71.62 C
388
+ ATOM 387 O ILE A 49 0.746 2.891 -9.742 1.00 71.62 O
389
+ ATOM 388 CG1 ILE A 49 3.219 5.941 -11.828 1.00 71.62 C
390
+ ATOM 389 CG2 ILE A 49 1.811 6.266 -9.766 1.00 71.62 C
391
+ ATOM 390 CD1 ILE A 49 2.662 7.137 -12.586 1.00 71.62 C
392
+ ATOM 391 N LYS A 50 2.213 3.258 -8.117 1.00 72.00 N
393
+ ATOM 392 CA LYS A 50 1.309 2.721 -7.105 1.00 72.00 C
394
+ ATOM 393 C LYS A 50 0.664 3.842 -6.293 1.00 72.00 C
395
+ ATOM 394 CB LYS A 50 2.055 1.765 -6.176 1.00 72.00 C
396
+ ATOM 395 O LYS A 50 1.360 4.695 -5.738 1.00 72.00 O
397
+ ATOM 396 CG LYS A 50 1.146 0.825 -5.395 1.00 72.00 C
398
+ ATOM 397 CD LYS A 50 1.947 -0.237 -4.652 1.00 72.00 C
399
+ ATOM 398 CE LYS A 50 1.039 -1.179 -3.871 1.00 72.00 C
400
+ ATOM 399 NZ LYS A 50 1.817 -2.232 -3.156 1.00 72.00 N
401
+ ATOM 400 N THR A 51 -0.649 3.906 -6.301 1.00 70.31 N
402
+ ATOM 401 CA THR A 51 -1.387 4.973 -5.633 1.00 70.31 C
403
+ ATOM 402 C THR A 51 -2.234 4.414 -4.492 1.00 70.31 C
404
+ ATOM 403 CB THR A 51 -2.289 5.734 -6.621 1.00 70.31 C
405
+ ATOM 404 O THR A 51 -2.914 3.398 -4.656 1.00 70.31 O
406
+ ATOM 405 CG2 THR A 51 -2.932 6.945 -5.957 1.00 70.31 C
407
+ ATOM 406 OG1 THR A 51 -1.501 6.172 -7.734 1.00 70.31 O
408
+ ATOM 407 N PHE A 52 -2.113 5.055 -3.381 1.00 70.44 N
409
+ ATOM 408 CA PHE A 52 -2.963 4.715 -2.246 1.00 70.44 C
410
+ ATOM 409 C PHE A 52 -3.920 5.859 -1.928 1.00 70.44 C
411
+ ATOM 410 CB PHE A 52 -2.115 4.383 -1.015 1.00 70.44 C
412
+ ATOM 411 O PHE A 52 -3.490 6.992 -1.709 1.00 70.44 O
413
+ ATOM 412 CG PHE A 52 -2.910 3.855 0.148 1.00 70.44 C
414
+ ATOM 413 CD1 PHE A 52 -3.172 4.660 1.251 1.00 70.44 C
415
+ ATOM 414 CD2 PHE A 52 -3.398 2.555 0.137 1.00 70.44 C
416
+ ATOM 415 CE1 PHE A 52 -3.910 4.172 2.328 1.00 70.44 C
417
+ ATOM 416 CE2 PHE A 52 -4.137 2.062 1.210 1.00 70.44 C
418
+ ATOM 417 CZ PHE A 52 -4.391 2.871 2.305 1.00 70.44 C
419
+ ATOM 418 N THR A 53 -5.191 5.527 -1.936 1.00 69.12 N
420
+ ATOM 419 CA THR A 53 -6.219 6.539 -1.696 1.00 69.12 C
421
+ ATOM 420 C THR A 53 -7.008 6.219 -0.430 1.00 69.12 C
422
+ ATOM 421 CB THR A 53 -7.184 6.648 -2.891 1.00 69.12 C
423
+ ATOM 422 O THR A 53 -7.469 5.090 -0.249 1.00 69.12 O
424
+ ATOM 423 CG2 THR A 53 -8.164 7.805 -2.703 1.00 69.12 C
425
+ ATOM 424 OG1 THR A 53 -6.426 6.867 -4.090 1.00 69.12 O
426
+ ATOM 425 N VAL A 54 -7.000 7.188 0.458 1.00 66.31 N
427
+ ATOM 426 CA VAL A 54 -7.820 7.051 1.658 1.00 66.31 C
428
+ ATOM 427 C VAL A 54 -8.914 8.117 1.657 1.00 66.31 C
429
+ ATOM 428 CB VAL A 54 -6.969 7.164 2.943 1.00 66.31 C
430
+ ATOM 429 O VAL A 54 -8.641 9.297 1.428 1.00 66.31 O
431
+ ATOM 430 CG1 VAL A 54 -7.848 7.039 4.188 1.00 66.31 C
432
+ ATOM 431 CG2 VAL A 54 -5.875 6.102 2.949 1.00 66.31 C
433
+ ATOM 432 N THR A 55 -10.203 7.617 1.855 1.00 64.19 N
434
+ ATOM 433 CA THR A 55 -11.305 8.570 1.945 1.00 64.19 C
435
+ ATOM 434 C THR A 55 -11.906 8.570 3.348 1.00 64.19 C
436
+ ATOM 435 CB THR A 55 -12.398 8.258 0.910 1.00 64.19 C
437
+ ATOM 436 O THR A 55 -12.242 7.508 3.883 1.00 64.19 O
438
+ ATOM 437 CG2 THR A 55 -13.414 9.391 0.825 1.00 64.19 C
439
+ ATOM 438 OG1 THR A 55 -11.797 8.070 -0.376 1.00 64.19 O
440
+ ATOM 439 N GLU A 56 -11.719 9.570 4.195 1.00 61.12 N
441
+ ATOM 440 CA GLU A 56 -12.336 9.742 5.508 1.00 61.12 C
442
+ ATOM 441 C GLU A 56 -13.844 9.922 5.391 1.00 61.12 C
443
+ ATOM 442 CB GLU A 56 -11.719 10.938 6.238 1.00 61.12 C
444
+ ATOM 443 O GLU A 56 -14.328 10.609 4.484 1.00 61.12 O
445
+ ATOM 444 CG GLU A 56 -10.500 10.586 7.078 1.00 61.12 C
446
+ ATOM 445 CD GLU A 56 -9.914 11.781 7.816 1.00 61.12 C
447
+ ATOM 446 OE1 GLU A 56 -10.258 11.984 9.000 1.00 61.12 O
448
+ ATOM 447 OE2 GLU A 56 -9.109 12.516 7.203 1.00 61.12 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_001_alphafold2_ptm_model_2_seed_002_eval.json ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "pdb": "results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_001_alphafold2_ptm_model_2_seed_002.pdb",
3
+ "case": "GA_GB",
4
+ "pred_len": 56,
5
+ "mean_plddt_overall": 62.73232142857143,
6
+ "mean_plddt_core": 69.8509090909091,
7
+ "mean_plddt_switch_3A": 60.73599999999999,
8
+ "mean_plddt_switch_2A": 61.40047619047618,
9
+ "states": {
10
+ "GA98_2LHC": {
11
+ "rmsd_common_core_A": 5.7391392249379,
12
+ "rmsd_switch_3A": 10.487473660502735,
13
+ "rmsd_switch_2A": 10.620215050893089,
14
+ "n_common_core_aligned": 11,
15
+ "n_switch_3A_aligned": 20,
16
+ "n_switch_2A_aligned": 21,
17
+ "tmalign_tm1": 0.36664,
18
+ "tmalign_tm2": 0.36664,
19
+ "tmalign_aligned_len": 37,
20
+ "hit_primary": false,
21
+ "no_switch_region_defined": false
22
+ },
23
+ "GB98_2LHD": {
24
+ "rmsd_common_core_A": 3.3767886958819036,
25
+ "rmsd_switch_3A": 9.705907620330526,
26
+ "rmsd_switch_2A": 9.802787089279581,
27
+ "n_common_core_aligned": 11,
28
+ "n_switch_3A_aligned": 20,
29
+ "n_switch_2A_aligned": 21,
30
+ "tmalign_tm1": 0.46318,
31
+ "tmalign_tm2": 0.46318,
32
+ "tmalign_aligned_len": 43,
33
+ "hit_primary": false,
34
+ "no_switch_region_defined": false
35
+ }
36
+ }
37
+ }
bench/results/baseline/afcluster/GA_GB/GA98/refine_per_state/cluster_0002_unrelaxed_rank_002_alphafold2_ptm_model_2_seed_001.pdb ADDED
@@ -0,0 +1,451 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 N THR A 1 -12.344 13.922 3.229 1.00 61.31 N
3
+ ATOM 2 CA THR A 1 -10.930 14.203 3.021 1.00 61.31 C
4
+ ATOM 3 C THR A 1 -10.211 12.977 2.455 1.00 61.31 C
5
+ ATOM 4 CB THR A 1 -10.250 14.633 4.332 1.00 61.31 C
6
+ ATOM 5 O THR A 1 -10.430 11.852 2.916 1.00 61.31 O
7
+ ATOM 6 CG2 THR A 1 -8.828 15.125 4.078 1.00 61.31 C
8
+ ATOM 7 OG1 THR A 1 -11.008 15.688 4.934 1.00 61.31 O
9
+ ATOM 8 N THR A 2 -9.508 13.188 1.238 1.00 59.53 N
10
+ ATOM 9 CA THR A 2 -8.852 12.109 0.515 1.00 59.53 C
11
+ ATOM 10 C THR A 2 -7.336 12.250 0.581 1.00 59.53 C
12
+ ATOM 11 CB THR A 2 -9.305 12.062 -0.957 1.00 59.53 C
13
+ ATOM 12 O THR A 2 -6.801 13.336 0.350 1.00 59.53 O
14
+ ATOM 13 CG2 THR A 2 -8.734 10.852 -1.674 1.00 59.53 C
15
+ ATOM 14 OG1 THR A 2 -10.734 12.008 -1.011 1.00 59.53 O
16
+ ATOM 15 N TYR A 3 -6.703 11.188 1.193 1.00 60.66 N
17
+ ATOM 16 CA TYR A 3 -5.246 11.156 1.246 1.00 60.66 C
18
+ ATOM 17 C TYR A 3 -4.684 10.203 0.196 1.00 60.66 C
19
+ ATOM 18 CB TYR A 3 -4.766 10.734 2.639 1.00 60.66 C
20
+ ATOM 19 O TYR A 3 -5.199 9.102 0.009 1.00 60.66 O
21
+ ATOM 20 CG TYR A 3 -5.230 11.656 3.742 1.00 60.66 C
22
+ ATOM 21 CD1 TYR A 3 -4.457 12.742 4.145 1.00 60.66 C
23
+ ATOM 22 CD2 TYR A 3 -6.445 11.438 4.387 1.00 60.66 C
24
+ ATOM 23 CE1 TYR A 3 -4.883 13.586 5.164 1.00 60.66 C
25
+ ATOM 24 CE2 TYR A 3 -6.879 12.281 5.406 1.00 60.66 C
26
+ ATOM 25 OH TYR A 3 -6.516 14.188 6.793 1.00 60.66 O
27
+ ATOM 26 CZ TYR A 3 -6.094 13.352 5.785 1.00 60.66 C
28
+ ATOM 27 N LYS A 4 -3.736 10.805 -0.651 1.00 63.66 N
29
+ ATOM 28 CA LYS A 4 -3.166 9.984 -1.719 1.00 63.66 C
30
+ ATOM 29 C LYS A 4 -1.655 9.844 -1.557 1.00 63.66 C
31
+ ATOM 30 CB LYS A 4 -3.492 10.586 -3.088 1.00 63.66 C
32
+ ATOM 31 O LYS A 4 -0.960 10.828 -1.291 1.00 63.66 O
33
+ ATOM 32 CG LYS A 4 -3.211 9.656 -4.254 1.00 63.66 C
34
+ ATOM 33 CD LYS A 4 -3.650 10.266 -5.578 1.00 63.66 C
35
+ ATOM 34 CE LYS A 4 -3.295 9.367 -6.758 1.00 63.66 C
36
+ ATOM 35 NZ LYS A 4 -3.684 9.984 -8.062 1.00 63.66 N
37
+ ATOM 36 N LEU A 5 -1.205 8.492 -1.531 1.00 67.44 N
38
+ ATOM 37 CA LEU A 5 0.229 8.227 -1.575 1.00 67.44 C
39
+ ATOM 38 C LEU A 5 0.633 7.641 -2.926 1.00 67.44 C
40
+ ATOM 39 CB LEU A 5 0.634 7.270 -0.450 1.00 67.44 C
41
+ ATOM 40 O LEU A 5 0.073 6.633 -3.363 1.00 67.44 O
42
+ ATOM 41 CG LEU A 5 2.125 6.949 -0.336 1.00 67.44 C
43
+ ATOM 42 CD1 LEU A 5 2.883 8.148 0.230 1.00 67.44 C
44
+ ATOM 43 CD2 LEU A 5 2.344 5.715 0.531 1.00 67.44 C
45
+ ATOM 44 N ILE A 6 1.619 8.328 -3.564 1.00 66.94 N
46
+ ATOM 45 CA ILE A 6 2.061 7.887 -4.883 1.00 66.94 C
47
+ ATOM 46 C ILE A 6 3.521 7.445 -4.820 1.00 66.94 C
48
+ ATOM 47 CB ILE A 6 1.882 9.000 -5.938 1.00 66.94 C
49
+ ATOM 48 O ILE A 6 4.391 8.219 -4.410 1.00 66.94 O
50
+ ATOM 49 CG1 ILE A 6 0.427 9.484 -5.965 1.00 66.94 C
51
+ ATOM 50 CG2 ILE A 6 2.322 8.508 -7.320 1.00 66.94 C
52
+ ATOM 51 CD1 ILE A 6 0.200 10.719 -6.824 1.00 66.94 C
53
+ ATOM 52 N LEU A 7 3.660 6.117 -5.172 1.00 70.69 N
54
+ ATOM 53 CA LEU A 7 5.016 5.590 -5.223 1.00 70.69 C
55
+ ATOM 54 C LEU A 7 5.445 5.328 -6.664 1.00 70.69 C
56
+ ATOM 55 CB LEU A 7 5.117 4.297 -4.406 1.00 70.69 C
57
+ ATOM 56 O LEU A 7 4.742 4.648 -7.410 1.00 70.69 O
58
+ ATOM 57 CG LEU A 7 4.816 4.414 -2.912 1.00 70.69 C
59
+ ATOM 58 CD1 LEU A 7 4.641 3.029 -2.297 1.00 70.69 C
60
+ ATOM 59 CD2 LEU A 7 5.926 5.180 -2.201 1.00 70.69 C
61
+ ATOM 60 N ASN A 8 6.602 6.062 -7.125 1.00 68.62 N
62
+ ATOM 61 CA ASN A 8 7.164 5.820 -8.453 1.00 68.62 C
63
+ ATOM 62 C ASN A 8 8.266 4.766 -8.406 1.00 68.62 C
64
+ ATOM 63 CB ASN A 8 7.699 7.117 -9.055 1.00 68.62 C
65
+ ATOM 64 O ASN A 8 9.344 5.008 -7.844 1.00 68.62 O
66
+ ATOM 65 CG ASN A 8 7.887 7.031 -10.555 1.00 68.62 C
67
+ ATOM 66 ND2 ASN A 8 7.766 8.164 -11.234 1.00 68.62 N
68
+ ATOM 67 OD1 ASN A 8 8.133 5.949 -11.102 1.00 68.62 O
69
+ ATOM 68 N LEU A 9 7.949 3.627 -8.961 1.00 64.00 N
70
+ ATOM 69 CA LEU A 9 8.836 2.475 -8.844 1.00 64.00 C
71
+ ATOM 70 C LEU A 9 9.883 2.482 -9.945 1.00 64.00 C
72
+ ATOM 71 CB LEU A 9 8.031 1.173 -8.898 1.00 64.00 C
73
+ ATOM 72 O LEU A 9 10.883 1.757 -9.867 1.00 64.00 O
74
+ ATOM 73 CG LEU A 9 7.016 0.956 -7.773 1.00 64.00 C
75
+ ATOM 74 CD1 LEU A 9 6.152 -0.267 -8.070 1.00 64.00 C
76
+ ATOM 75 CD2 LEU A 9 7.727 0.805 -6.430 1.00 64.00 C
77
+ ATOM 76 N LYS A 10 9.883 3.387 -10.969 1.00 60.09 N
78
+ ATOM 77 CA LYS A 10 10.805 3.539 -12.094 1.00 60.09 C
79
+ ATOM 78 C LYS A 10 12.062 4.293 -11.680 1.00 60.09 C
80
+ ATOM 79 CB LYS A 10 10.117 4.270 -13.250 1.00 60.09 C
81
+ ATOM 80 O LYS A 10 13.156 4.000 -12.164 1.00 60.09 O
82
+ ATOM 81 CG LYS A 10 9.922 3.410 -14.492 1.00 60.09 C
83
+ ATOM 82 CD LYS A 10 9.422 4.234 -15.672 1.00 60.09 C
84
+ ATOM 83 CE LYS A 10 9.227 3.379 -16.922 1.00 60.09 C
85
+ ATOM 84 NZ LYS A 10 8.859 4.203 -18.109 1.00 60.09 N
86
+ ATOM 85 N GLN A 11 12.047 5.160 -10.750 1.00 51.66 N
87
+ ATOM 86 CA GLN A 11 13.125 5.996 -10.234 1.00 51.66 C
88
+ ATOM 87 C GLN A 11 13.906 5.273 -9.141 1.00 51.66 C
89
+ ATOM 88 CB GLN A 11 12.570 7.316 -9.695 1.00 51.66 C
90
+ ATOM 89 O GLN A 11 15.000 5.707 -8.758 1.00 51.66 O
91
+ ATOM 90 CG GLN A 11 12.398 8.391 -10.766 1.00 51.66 C
92
+ ATOM 91 CD GLN A 11 12.094 9.758 -10.180 1.00 51.66 C
93
+ ATOM 92 NE2 GLN A 11 11.438 10.602 -10.969 1.00 51.66 N
94
+ ATOM 93 OE1 GLN A 11 12.445 10.047 -9.031 1.00 51.66 O
95
+ ATOM 94 N ALA A 12 13.469 4.078 -8.742 1.00 51.84 N
96
+ ATOM 95 CA ALA A 12 14.117 3.307 -7.684 1.00 51.84 C
97
+ ATOM 96 C ALA A 12 15.242 2.441 -8.242 1.00 51.84 C
98
+ ATOM 97 CB ALA A 12 13.094 2.439 -6.953 1.00 51.84 C
99
+ ATOM 98 O ALA A 12 16.094 1.963 -7.496 1.00 51.84 O
100
+ ATOM 99 N LYS A 13 15.547 2.570 -9.602 1.00 45.94 N
101
+ ATOM 100 CA LYS A 13 16.453 1.604 -10.227 1.00 45.94 C
102
+ ATOM 101 C LYS A 13 17.766 2.258 -10.617 1.00 45.94 C
103
+ ATOM 102 CB LYS A 13 15.789 0.970 -11.453 1.00 45.94 C
104
+ ATOM 103 O LYS A 13 18.828 1.630 -10.547 1.00 45.94 O
105
+ ATOM 104 CG LYS A 13 14.992 -0.287 -11.148 1.00 45.94 C
106
+ ATOM 105 CD LYS A 13 14.594 -1.021 -12.422 1.00 45.94 C
107
+ ATOM 106 CE LYS A 13 13.734 -2.240 -12.117 1.00 45.94 C
108
+ ATOM 107 NZ LYS A 13 13.477 -3.053 -13.344 1.00 45.94 N
109
+ ATOM 108 N GLU A 14 18.172 3.418 -9.984 1.00 41.41 N
110
+ ATOM 109 CA GLU A 14 19.531 3.641 -10.461 1.00 41.41 C
111
+ ATOM 110 C GLU A 14 20.219 4.754 -9.672 1.00 41.41 C
112
+ ATOM 111 CB GLU A 14 19.531 3.975 -11.953 1.00 41.41 C
113
+ ATOM 112 O GLU A 14 21.422 4.672 -9.391 1.00 41.41 O
114
+ ATOM 113 CG GLU A 14 19.906 2.801 -12.852 1.00 41.41 C
115
+ ATOM 114 CD GLU A 14 19.922 3.154 -14.328 1.00 41.41 C
116
+ ATOM 115 OE1 GLU A 14 20.953 3.646 -14.820 1.00 41.41 O
117
+ ATOM 116 OE2 GLU A 14 18.891 2.939 -15.000 1.00 41.41 O
118
+ ATOM 117 N GLU A 15 19.891 5.191 -8.469 1.00 33.72 N
119
+ ATOM 118 CA GLU A 15 20.734 6.109 -7.711 1.00 33.72 C
120
+ ATOM 119 C GLU A 15 20.078 6.508 -6.395 1.00 33.72 C
121
+ ATOM 120 CB GLU A 15 21.062 7.359 -8.539 1.00 33.72 C
122
+ ATOM 121 O GLU A 15 20.703 7.148 -5.547 1.00 33.72 O
123
+ ATOM 122 CG GLU A 15 22.531 7.523 -8.867 1.00 33.72 C
124
+ ATOM 123 CD GLU A 15 22.812 8.633 -9.867 1.00 33.72 C
125
+ ATOM 124 OE1 GLU A 15 22.859 9.820 -9.461 1.00 33.72 O
126
+ ATOM 125 OE2 GLU A 15 22.969 8.320 -11.070 1.00 33.72 O
127
+ ATOM 126 N ALA A 16 19.250 5.855 -5.824 1.00 38.88 N
128
+ ATOM 127 CA ALA A 16 18.484 6.336 -4.676 1.00 38.88 C
129
+ ATOM 128 C ALA A 16 18.312 5.234 -3.639 1.00 38.88 C
130
+ ATOM 129 CB ALA A 16 17.125 6.867 -5.129 1.00 38.88 C
131
+ ATOM 130 O ALA A 16 17.172 4.910 -3.260 1.00 38.88 O
132
+ ATOM 131 N ILE A 17 19.203 4.270 -3.525 1.00 41.03 N
133
+ ATOM 132 CA ILE A 17 19.156 3.234 -2.496 1.00 41.03 C
134
+ ATOM 133 C ILE A 17 19.625 3.816 -1.165 1.00 41.03 C
135
+ ATOM 134 CB ILE A 17 20.031 2.018 -2.887 1.00 41.03 C
136
+ ATOM 135 O ILE A 17 19.500 3.174 -0.121 1.00 41.03 O
137
+ ATOM 136 CG1 ILE A 17 19.578 1.445 -4.234 1.00 41.03 C
138
+ ATOM 137 CG2 ILE A 17 19.984 0.949 -1.792 1.00 41.03 C
139
+ ATOM 138 CD1 ILE A 17 20.172 0.087 -4.562 1.00 41.03 C
140
+ ATOM 139 N LYS A 18 19.812 5.242 -0.997 1.00 38.28 N
141
+ ATOM 140 CA LYS A 18 20.188 5.707 0.336 1.00 38.28 C
142
+ ATOM 141 C LYS A 18 19.156 6.699 0.879 1.00 38.28 C
143
+ ATOM 142 CB LYS A 18 21.562 6.352 0.312 1.00 38.28 C
144
+ ATOM 143 O LYS A 18 18.891 6.719 2.082 1.00 38.28 O
145
+ ATOM 144 CG LYS A 18 22.578 5.699 1.252 1.00 38.28 C
146
+ ATOM 145 CD LYS A 18 23.922 6.395 1.194 1.00 38.28 C
147
+ ATOM 146 CE LYS A 18 24.953 5.688 2.068 1.00 38.28 C
148
+ ATOM 147 NZ LYS A 18 26.266 6.410 2.078 1.00 38.28 N
149
+ ATOM 148 N GLU A 19 18.000 7.023 0.143 1.00 39.38 N
150
+ ATOM 149 CA GLU A 19 16.984 7.906 0.716 1.00 39.38 C
151
+ ATOM 150 C GLU A 19 15.586 7.461 0.329 1.00 39.38 C
152
+ ATOM 151 CB GLU A 19 17.219 9.352 0.271 1.00 39.38 C
153
+ ATOM 152 O GLU A 19 14.664 8.273 0.272 1.00 39.38 O
154
+ ATOM 153 CG GLU A 19 18.219 10.109 1.145 1.00 39.38 C
155
+ ATOM 154 CD GLU A 19 18.203 11.609 0.895 1.00 39.38 C
156
+ ATOM 155 OE1 GLU A 19 17.406 12.328 1.535 1.00 39.38 O
157
+ ATOM 156 OE2 GLU A 19 19.000 12.078 0.052 1.00 39.38 O
158
+ ATOM 157 N LEU A 20 15.445 6.219 -0.232 1.00 43.81 N
159
+ ATOM 158 CA LEU A 20 14.156 5.625 -0.554 1.00 43.81 C
160
+ ATOM 159 C LEU A 20 13.516 5.000 0.685 1.00 43.81 C
161
+ ATOM 160 CB LEU A 20 14.312 4.566 -1.649 1.00 43.81 C
162
+ ATOM 161 O LEU A 20 14.125 4.145 1.334 1.00 43.81 O
163
+ ATOM 162 CG LEU A 20 14.102 5.043 -3.088 1.00 43.81 C
164
+ ATOM 163 CD1 LEU A 20 15.055 4.324 -4.031 1.00 43.81 C
165
+ ATOM 164 CD2 LEU A 20 12.648 4.824 -3.518 1.00 43.81 C
166
+ ATOM 165 N VAL A 21 13.438 5.574 1.831 1.00 50.19 N
167
+ ATOM 166 CA VAL A 21 12.461 4.918 2.697 1.00 50.19 C
168
+ ATOM 167 C VAL A 21 11.734 3.822 1.918 1.00 50.19 C
169
+ ATOM 168 CB VAL A 21 11.445 5.922 3.277 1.00 50.19 C
170
+ ATOM 169 O VAL A 21 11.188 4.078 0.842 1.00 50.19 O
171
+ ATOM 170 CG1 VAL A 21 10.391 5.203 4.117 1.00 50.19 C
172
+ ATOM 171 CG2 VAL A 21 12.164 6.984 4.109 1.00 50.19 C
173
+ ATOM 172 N ASP A 22 12.375 2.785 1.307 1.00 60.41 N
174
+ ATOM 173 CA ASP A 22 12.008 1.475 0.779 1.00 60.41 C
175
+ ATOM 174 C ASP A 22 10.500 1.382 0.540 1.00 60.41 C
176
+ ATOM 175 CB ASP A 22 12.453 0.367 1.734 1.00 60.41 C
177
+ ATOM 176 O ASP A 22 9.703 1.717 1.420 1.00 60.41 O
178
+ ATOM 177 CG ASP A 22 13.055 -0.830 1.014 1.00 60.41 C
179
+ ATOM 178 OD1 ASP A 22 12.312 -1.795 0.720 1.00 60.41 O
180
+ ATOM 179 OD2 ASP A 22 14.273 -0.809 0.741 1.00 60.41 O
181
+ ATOM 180 N ALA A 23 9.961 2.055 -0.427 1.00 56.41 N
182
+ ATOM 181 CA ALA A 23 8.594 1.792 -0.854 1.00 56.41 C
183
+ ATOM 182 C ALA A 23 7.898 0.814 0.092 1.00 56.41 C
184
+ ATOM 183 CB ALA A 23 8.570 1.250 -2.281 1.00 56.41 C
185
+ ATOM 184 O ALA A 23 6.723 0.979 0.413 1.00 56.41 O
186
+ ATOM 185 N GLY A 24 8.680 -0.125 0.594 1.00 62.97 N
187
+ ATOM 186 CA GLY A 24 8.141 -1.065 1.564 1.00 62.97 C
188
+ ATOM 187 C GLY A 24 7.871 -0.436 2.918 1.00 62.97 C
189
+ ATOM 188 O GLY A 24 6.859 -0.732 3.555 1.00 62.97 O
190
+ ATOM 189 N THR A 25 8.727 0.445 3.303 1.00 68.81 N
191
+ ATOM 190 CA THR A 25 8.578 1.161 4.566 1.00 68.81 C
192
+ ATOM 191 C THR A 25 7.477 2.209 4.473 1.00 68.81 C
193
+ ATOM 192 CB THR A 25 9.906 1.839 4.977 1.00 68.81 C
194
+ ATOM 193 O THR A 25 6.703 2.391 5.414 1.00 68.81 O
195
+ ATOM 194 CG2 THR A 25 9.766 2.531 6.328 1.00 68.81 C
196
+ ATOM 195 OG1 THR A 25 10.938 0.849 5.059 1.00 68.81 O
197
+ ATOM 196 N ALA A 26 7.324 2.869 3.355 1.00 64.81 N
198
+ ATOM 197 CA ALA A 26 6.262 3.838 3.094 1.00 64.81 C
199
+ ATOM 198 C ALA A 26 4.895 3.162 3.080 1.00 64.81 C
200
+ ATOM 199 CB ALA A 26 6.512 4.555 1.770 1.00 64.81 C
201
+ ATOM 200 O ALA A 26 3.926 3.691 3.631 1.00 64.81 O
202
+ ATOM 201 N GLU A 27 4.883 2.000 2.586 1.00 65.38 N
203
+ ATOM 202 CA GLU A 27 3.666 1.194 2.588 1.00 65.38 C
204
+ ATOM 203 C GLU A 27 3.271 0.795 4.008 1.00 65.38 C
205
+ ATOM 204 CB GLU A 27 3.846 -0.054 1.721 1.00 65.38 C
206
+ ATOM 205 O GLU A 27 2.100 0.884 4.379 1.00 65.38 O
207
+ ATOM 206 CG GLU A 27 2.555 -0.817 1.467 1.00 65.38 C
208
+ ATOM 207 CD GLU A 27 2.732 -2.006 0.534 1.00 65.38 C
209
+ ATOM 208 OE1 GLU A 27 2.994 -3.127 1.023 1.00 65.38 O
210
+ ATOM 209 OE2 GLU A 27 2.609 -1.812 -0.696 1.00 65.38 O
211
+ ATOM 210 N LYS A 28 4.180 0.385 4.766 1.00 69.12 N
212
+ ATOM 211 CA LYS A 28 3.939 -0.025 6.145 1.00 69.12 C
213
+ ATOM 212 C LYS A 28 3.457 1.150 6.992 1.00 69.12 C
214
+ ATOM 213 CB LYS A 28 5.207 -0.625 6.754 1.00 69.12 C
215
+ ATOM 214 O LYS A 28 2.523 1.010 7.781 1.00 69.12 O
216
+ ATOM 215 CG LYS A 28 4.969 -1.396 8.047 1.00 69.12 C
217
+ ATOM 216 CD LYS A 28 6.254 -2.014 8.578 1.00 69.12 C
218
+ ATOM 217 CE LYS A 28 6.055 -2.639 9.953 1.00 69.12 C
219
+ ATOM 218 NZ LYS A 28 7.309 -3.266 10.461 1.00 69.12 N
220
+ ATOM 219 N TYR A 29 4.062 2.268 6.844 1.00 66.94 N
221
+ ATOM 220 CA TYR A 29 3.723 3.455 7.613 1.00 66.94 C
222
+ ATOM 221 C TYR A 29 2.338 3.971 7.238 1.00 66.94 C
223
+ ATOM 222 CB TYR A 29 4.766 4.559 7.398 1.00 66.94 C
224
+ ATOM 223 O TYR A 29 1.547 4.340 8.109 1.00 66.94 O
225
+ ATOM 224 CG TYR A 29 5.844 4.586 8.453 1.00 66.94 C
226
+ ATOM 225 CD1 TYR A 29 5.660 5.289 9.641 1.00 66.94 C
227
+ ATOM 226 CD2 TYR A 29 7.047 3.916 8.266 1.00 66.94 C
228
+ ATOM 227 CE1 TYR A 29 6.652 5.324 10.617 1.00 66.94 C
229
+ ATOM 228 CE2 TYR A 29 8.047 3.941 9.234 1.00 66.94 C
230
+ ATOM 229 OH TYR A 29 8.820 4.676 11.367 1.00 66.94 O
231
+ ATOM 230 CZ TYR A 29 7.840 4.648 10.406 1.00 66.94 C
232
+ ATOM 231 N PHE A 30 1.990 3.846 5.984 1.00 66.06 N
233
+ ATOM 232 CA PHE A 30 0.691 4.336 5.539 1.00 66.06 C
234
+ ATOM 233 C PHE A 30 -0.421 3.383 5.961 1.00 66.06 C
235
+ ATOM 234 CB PHE A 30 0.676 4.520 4.016 1.00 66.06 C
236
+ ATOM 235 O PHE A 30 -1.499 3.820 6.367 1.00 66.06 O
237
+ ATOM 236 CG PHE A 30 0.540 5.953 3.578 1.00 66.06 C
238
+ ATOM 237 CD1 PHE A 30 -0.714 6.516 3.377 1.00 66.06 C
239
+ ATOM 238 CD2 PHE A 30 1.666 6.734 3.367 1.00 66.06 C
240
+ ATOM 239 CE1 PHE A 30 -0.844 7.840 2.971 1.00 66.06 C
241
+ ATOM 240 CE2 PHE A 30 1.545 8.062 2.963 1.00 66.06 C
242
+ ATOM 241 CZ PHE A 30 0.289 8.609 2.764 1.00 66.06 C
243
+ ATOM 242 N LYS A 31 -0.159 2.160 5.949 1.00 66.56 N
244
+ ATOM 243 CA LYS A 31 -1.084 1.164 6.484 1.00 66.56 C
245
+ ATOM 244 C LYS A 31 -1.314 1.372 7.977 1.00 66.56 C
246
+ ATOM 245 CB LYS A 31 -0.558 -0.249 6.227 1.00 66.56 C
247
+ ATOM 246 O LYS A 31 -2.438 1.227 8.461 1.00 66.56 O
248
+ ATOM 247 CG LYS A 31 -0.946 -0.817 4.871 1.00 66.56 C
249
+ ATOM 248 CD LYS A 31 -0.534 -2.277 4.738 1.00 66.56 C
250
+ ATOM 249 CE LYS A 31 -0.930 -2.850 3.383 1.00 66.56 C
251
+ ATOM 250 NZ LYS A 31 -0.535 -4.285 3.250 1.00 66.56 N
252
+ ATOM 251 N LEU A 32 -0.260 1.677 8.672 1.00 71.00 N
253
+ ATOM 252 CA LEU A 32 -0.344 1.937 10.109 1.00 71.00 C
254
+ ATOM 253 C LEU A 32 -1.214 3.158 10.391 1.00 71.00 C
255
+ ATOM 254 CB LEU A 32 1.054 2.145 10.695 1.00 71.00 C
256
+ ATOM 255 O LEU A 32 -2.043 3.137 11.305 1.00 71.00 O
257
+ ATOM 256 CG LEU A 32 1.756 0.895 11.234 1.00 71.00 C
258
+ ATOM 257 CD1 LEU A 32 3.268 1.094 11.227 1.00 71.00 C
259
+ ATOM 258 CD2 LEU A 32 1.263 0.562 12.633 1.00 71.00 C
260
+ ATOM 259 N ILE A 33 -1.044 4.191 9.656 1.00 65.62 N
261
+ ATOM 260 CA ILE A 33 -1.818 5.418 9.797 1.00 65.62 C
262
+ ATOM 261 C ILE A 33 -3.271 5.164 9.406 1.00 65.62 C
263
+ ATOM 262 CB ILE A 33 -1.229 6.562 8.945 1.00 65.62 C
264
+ ATOM 263 O ILE A 33 -4.195 5.629 10.078 1.00 65.62 O
265
+ ATOM 264 CG1 ILE A 33 0.173 6.934 9.445 1.00 65.62 C
266
+ ATOM 265 CG2 ILE A 33 -2.156 7.785 8.961 1.00 65.62 C
267
+ ATOM 266 CD1 ILE A 33 0.905 7.930 8.555 1.00 65.62 C
268
+ ATOM 267 N ALA A 34 -3.465 4.426 8.320 1.00 62.78 N
269
+ ATOM 268 CA ALA A 34 -4.816 4.094 7.879 1.00 62.78 C
270
+ ATOM 269 C ALA A 34 -5.535 3.238 8.914 1.00 62.78 C
271
+ ATOM 270 CB ALA A 34 -4.773 3.369 6.535 1.00 62.78 C
272
+ ATOM 271 O ALA A 34 -6.715 3.465 9.211 1.00 62.78 O
273
+ ATOM 272 N ASN A 35 -4.859 2.262 9.469 1.00 65.69 N
274
+ ATOM 273 CA ASN A 35 -5.422 1.382 10.492 1.00 65.69 C
275
+ ATOM 274 C ASN A 35 -5.723 2.139 11.781 1.00 65.69 C
276
+ ATOM 275 CB ASN A 35 -4.477 0.211 10.766 1.00 65.69 C
277
+ ATOM 276 O ASN A 35 -6.719 1.860 12.453 1.00 65.69 O
278
+ ATOM 277 CG ASN A 35 -4.789 -1.005 9.922 1.00 65.69 C
279
+ ATOM 278 ND2 ASN A 35 -3.746 -1.670 9.430 1.00 65.69 N
280
+ ATOM 279 OD1 ASN A 35 -5.953 -1.344 9.703 1.00 65.69 O
281
+ ATOM 280 N ALA A 36 -4.852 3.029 12.234 1.00 67.94 N
282
+ ATOM 281 CA ALA A 36 -5.035 3.863 13.414 1.00 67.94 C
283
+ ATOM 282 C ALA A 36 -6.258 4.762 13.273 1.00 67.94 C
284
+ ATOM 283 CB ALA A 36 -3.787 4.703 13.672 1.00 67.94 C
285
+ ATOM 284 O ALA A 36 -6.961 5.027 14.250 1.00 67.94 O
286
+ ATOM 285 N LYS A 37 -6.621 5.070 12.062 1.00 61.88 N
287
+ ATOM 286 CA LYS A 37 -7.723 6.004 11.836 1.00 61.88 C
288
+ ATOM 287 C LYS A 37 -8.961 5.281 11.312 1.00 61.88 C
289
+ ATOM 288 CB LYS A 37 -7.301 7.102 10.859 1.00 61.88 C
290
+ ATOM 289 O LYS A 37 -9.977 5.914 11.023 1.00 61.88 O
291
+ ATOM 290 CG LYS A 37 -6.262 8.062 11.414 1.00 61.88 C
292
+ ATOM 291 CD LYS A 37 -6.270 9.391 10.664 1.00 61.88 C
293
+ ATOM 292 CE LYS A 37 -5.270 10.375 11.258 1.00 61.88 C
294
+ ATOM 293 NZ LYS A 37 -5.809 11.766 11.273 1.00 61.88 N
295
+ ATOM 294 N THR A 38 -8.984 3.789 11.336 1.00 63.41 N
296
+ ATOM 295 CA THR A 38 -10.055 2.910 10.875 1.00 63.41 C
297
+ ATOM 296 C THR A 38 -10.461 3.268 9.445 1.00 63.41 C
298
+ ATOM 297 CB THR A 38 -11.281 2.986 11.797 1.00 63.41 C
299
+ ATOM 298 O THR A 38 -11.648 3.273 9.117 1.00 63.41 O
300
+ ATOM 299 CG2 THR A 38 -11.555 1.638 12.453 1.00 63.41 C
301
+ ATOM 300 OG1 THR A 38 -11.047 3.965 12.812 1.00 63.41 O
302
+ ATOM 301 N VAL A 39 -9.539 3.854 8.734 1.00 64.69 N
303
+ ATOM 302 CA VAL A 39 -9.805 4.258 7.355 1.00 64.69 C
304
+ ATOM 303 C VAL A 39 -9.312 3.180 6.395 1.00 64.69 C
305
+ ATOM 304 CB VAL A 39 -9.141 5.613 7.023 1.00 64.69 C
306
+ ATOM 305 O VAL A 39 -8.227 2.621 6.586 1.00 64.69 O
307
+ ATOM 306 CG1 VAL A 39 -9.562 6.094 5.633 1.00 64.69 C
308
+ ATOM 307 CG2 VAL A 39 -9.508 6.656 8.078 1.00 64.69 C
309
+ ATOM 308 N GLU A 40 -10.289 2.633 5.641 1.00 66.88 N
310
+ ATOM 309 CA GLU A 40 -9.977 1.621 4.637 1.00 66.88 C
311
+ ATOM 310 C GLU A 40 -9.406 2.256 3.371 1.00 66.88 C
312
+ ATOM 311 CB GLU A 40 -11.227 0.801 4.293 1.00 66.88 C
313
+ ATOM 312 O GLU A 40 -9.867 3.314 2.939 1.00 66.88 O
314
+ ATOM 313 CG GLU A 40 -11.570 -0.259 5.332 1.00 66.88 C
315
+ ATOM 314 CD GLU A 40 -12.586 -1.273 4.840 1.00 66.88 C
316
+ ATOM 315 OE1 GLU A 40 -12.180 -2.367 4.383 1.00 66.88 O
317
+ ATOM 316 OE2 GLU A 40 -13.797 -0.971 4.906 1.00 66.88 O
318
+ ATOM 317 N GLY A 41 -8.156 2.041 2.977 1.00 65.12 N
319
+ ATOM 318 CA GLY A 41 -7.516 2.557 1.778 1.00 65.12 C
320
+ ATOM 319 C GLY A 41 -7.312 1.500 0.708 1.00 65.12 C
321
+ ATOM 320 O GLY A 41 -7.508 0.309 0.958 1.00 65.12 O
322
+ ATOM 321 N VAL A 42 -7.363 1.946 -0.606 1.00 75.25 N
323
+ ATOM 322 CA VAL A 42 -7.188 1.053 -1.747 1.00 75.25 C
324
+ ATOM 323 C VAL A 42 -5.852 1.337 -2.424 1.00 75.25 C
325
+ ATOM 324 CB VAL A 42 -8.344 1.197 -2.766 1.00 75.25 C
326
+ ATOM 325 O VAL A 42 -5.488 2.496 -2.639 1.00 75.25 O
327
+ ATOM 326 CG1 VAL A 42 -8.156 0.232 -3.934 1.00 75.25 C
328
+ ATOM 327 CG2 VAL A 42 -9.688 0.960 -2.082 1.00 75.25 C
329
+ ATOM 328 N TRP A 43 -5.141 0.120 -2.748 1.00 71.81 N
330
+ ATOM 329 CA TRP A 43 -3.908 0.263 -3.514 1.00 71.81 C
331
+ ATOM 330 C TRP A 43 -4.156 0.002 -4.996 1.00 71.81 C
332
+ ATOM 331 CB TRP A 43 -2.834 -0.693 -2.986 1.00 71.81 C
333
+ ATOM 332 O TRP A 43 -4.867 -0.938 -5.355 1.00 71.81 O
334
+ ATOM 333 CG TRP A 43 -2.242 -0.279 -1.672 1.00 71.81 C
335
+ ATOM 334 CD1 TRP A 43 -2.580 -0.746 -0.432 1.00 71.81 C
336
+ ATOM 335 CD2 TRP A 43 -1.211 0.692 -1.468 1.00 71.81 C
337
+ ATOM 336 CE2 TRP A 43 -0.973 0.762 -0.077 1.00 71.81 C
338
+ ATOM 337 CE3 TRP A 43 -0.464 1.509 -2.326 1.00 71.81 C
339
+ ATOM 338 NE1 TRP A 43 -1.820 -0.124 0.531 1.00 71.81 N
340
+ ATOM 339 CH2 TRP A 43 0.700 2.406 -0.388 1.00 71.81 C
341
+ ATOM 340 CZ2 TRP A 43 -0.017 1.618 0.474 1.00 71.81 C
342
+ ATOM 341 CZ3 TRP A 43 0.487 2.361 -1.776 1.00 71.81 C
343
+ ATOM 342 N THR A 44 -3.604 0.992 -5.789 1.00 75.88 N
344
+ ATOM 343 CA THR A 44 -3.660 0.750 -7.227 1.00 75.88 C
345
+ ATOM 344 C THR A 44 -2.273 0.864 -7.852 1.00 75.88 C
346
+ ATOM 345 CB THR A 44 -4.621 1.732 -7.922 1.00 75.88 C
347
+ ATOM 346 O THR A 44 -1.450 1.666 -7.402 1.00 75.88 O
348
+ ATOM 347 CG2 THR A 44 -6.062 1.493 -7.484 1.00 75.88 C
349
+ ATOM 348 OG1 THR A 44 -4.250 3.074 -7.586 1.00 75.88 O
350
+ ATOM 349 N LEU A 45 -2.031 -0.105 -8.703 1.00 73.56 N
351
+ ATOM 350 CA LEU A 45 -0.768 -0.068 -9.430 1.00 73.56 C
352
+ ATOM 351 C LEU A 45 -1.003 0.192 -10.914 1.00 73.56 C
353
+ ATOM 352 CB LEU A 45 -0.003 -1.382 -9.242 1.00 73.56 C
354
+ ATOM 353 O LEU A 45 -1.764 -0.531 -11.562 1.00 73.56 O
355
+ ATOM 354 CG LEU A 45 1.365 -1.471 -9.922 1.00 73.56 C
356
+ ATOM 355 CD1 LEU A 45 2.355 -0.532 -9.242 1.00 73.56 C
357
+ ATOM 356 CD2 LEU A 45 1.880 -2.906 -9.898 1.00 73.56 C
358
+ ATOM 357 N LYS A 46 -0.463 1.338 -11.461 1.00 74.38 N
359
+ ATOM 358 CA LYS A 46 -0.531 1.656 -12.883 1.00 74.38 C
360
+ ATOM 359 C LYS A 46 0.817 2.148 -13.398 1.00 74.38 C
361
+ ATOM 360 CB LYS A 46 -1.609 2.707 -13.148 1.00 74.38 C
362
+ ATOM 361 O LYS A 46 1.400 3.080 -12.844 1.00 74.38 O
363
+ ATOM 362 CG LYS A 46 -1.940 2.896 -14.617 1.00 74.38 C
364
+ ATOM 363 CD LYS A 46 -3.078 3.891 -14.812 1.00 74.38 C
365
+ ATOM 364 CE LYS A 46 -3.367 4.133 -16.297 1.00 74.38 C
366
+ ATOM 365 NZ LYS A 46 -4.484 5.102 -16.484 1.00 74.38 N
367
+ ATOM 366 N ASP A 47 1.312 1.501 -14.398 1.00 71.75 N
368
+ ATOM 367 CA ASP A 47 2.521 1.926 -15.102 1.00 71.75 C
369
+ ATOM 368 C ASP A 47 3.682 2.117 -14.125 1.00 71.75 C
370
+ ATOM 369 CB ASP A 47 2.266 3.221 -15.875 1.00 71.75 C
371
+ ATOM 370 O ASP A 47 4.398 3.117 -14.195 1.00 71.75 O
372
+ ATOM 371 CG ASP A 47 1.473 3.000 -17.156 1.00 71.75 C
373
+ ATOM 372 OD1 ASP A 47 2.070 2.625 -18.188 1.00 71.75 O
374
+ ATOM 373 OD2 ASP A 47 0.240 3.205 -17.125 1.00 71.75 O
375
+ ATOM 374 N GLU A 48 3.848 1.288 -13.016 1.00 73.38 N
376
+ ATOM 375 CA GLU A 48 4.961 1.235 -12.078 1.00 73.38 C
377
+ ATOM 376 C GLU A 48 4.828 2.307 -11.000 1.00 73.38 C
378
+ ATOM 377 CB GLU A 48 6.297 1.396 -12.812 1.00 73.38 C
379
+ ATOM 378 O GLU A 48 5.812 2.682 -10.367 1.00 73.38 O
380
+ ATOM 379 CG GLU A 48 6.559 0.315 -13.852 1.00 73.38 C
381
+ ATOM 380 CD GLU A 48 7.812 0.567 -14.680 1.00 73.38 C
382
+ ATOM 381 OE1 GLU A 48 8.891 0.039 -14.320 1.00 73.38 O
383
+ ATOM 382 OE2 GLU A 48 7.715 1.300 -15.688 1.00 73.38 O
384
+ ATOM 383 N ILE A 49 3.717 2.910 -11.070 1.00 70.44 N
385
+ ATOM 384 CA ILE A 49 3.314 3.850 -10.031 1.00 70.44 C
386
+ ATOM 385 C ILE A 49 2.305 3.186 -9.102 1.00 70.44 C
387
+ ATOM 386 CB ILE A 49 2.719 5.141 -10.641 1.00 70.44 C
388
+ ATOM 387 O ILE A 49 1.254 2.719 -9.547 1.00 70.44 O
389
+ ATOM 388 CG1 ILE A 49 3.727 5.801 -11.586 1.00 70.44 C
390
+ ATOM 389 CG2 ILE A 49 2.289 6.105 -9.531 1.00 70.44 C
391
+ ATOM 390 CD1 ILE A 49 3.170 7.000 -12.344 1.00 70.44 C
392
+ ATOM 391 N LYS A 50 2.678 3.084 -7.891 1.00 71.38 N
393
+ ATOM 392 CA LYS A 50 1.765 2.537 -6.895 1.00 71.38 C
394
+ ATOM 393 C LYS A 50 1.093 3.650 -6.094 1.00 71.38 C
395
+ ATOM 394 CB LYS A 50 2.506 1.589 -5.949 1.00 71.38 C
396
+ ATOM 395 O LYS A 50 1.770 4.508 -5.527 1.00 71.38 O
397
+ ATOM 396 CG LYS A 50 1.595 0.633 -5.191 1.00 71.38 C
398
+ ATOM 397 CD LYS A 50 2.395 -0.420 -4.438 1.00 71.38 C
399
+ ATOM 398 CE LYS A 50 1.484 -1.374 -3.674 1.00 71.38 C
400
+ ATOM 399 NZ LYS A 50 2.264 -2.418 -2.943 1.00 71.38 N
401
+ ATOM 400 N THR A 51 -0.210 3.691 -6.121 1.00 69.56 N
402
+ ATOM 401 CA THR A 51 -0.971 4.750 -5.469 1.00 69.56 C
403
+ ATOM 402 C THR A 51 -1.837 4.180 -4.348 1.00 69.56 C
404
+ ATOM 403 CB THR A 51 -1.860 5.504 -6.473 1.00 69.56 C
405
+ ATOM 404 O THR A 51 -2.504 3.158 -4.531 1.00 69.56 O
406
+ ATOM 405 CG2 THR A 51 -2.525 6.711 -5.824 1.00 69.56 C
407
+ ATOM 406 OG1 THR A 51 -1.056 5.949 -7.574 1.00 69.56 O
408
+ ATOM 407 N PHE A 52 -1.742 4.797 -3.236 1.00 70.12 N
409
+ ATOM 408 CA PHE A 52 -2.613 4.445 -2.119 1.00 70.12 C
410
+ ATOM 409 C PHE A 52 -3.596 5.574 -1.825 1.00 70.12 C
411
+ ATOM 410 CB PHE A 52 -1.786 4.133 -0.869 1.00 70.12 C
412
+ ATOM 411 O PHE A 52 -3.189 6.715 -1.597 1.00 70.12 O
413
+ ATOM 412 CG PHE A 52 -2.598 3.580 0.272 1.00 70.12 C
414
+ ATOM 413 CD1 PHE A 52 -2.908 4.375 1.369 1.00 70.12 C
415
+ ATOM 414 CD2 PHE A 52 -3.049 2.268 0.247 1.00 70.12 C
416
+ ATOM 415 CE1 PHE A 52 -3.660 3.867 2.428 1.00 70.12 C
417
+ ATOM 416 CE2 PHE A 52 -3.801 1.753 1.301 1.00 70.12 C
418
+ ATOM 417 CZ PHE A 52 -4.102 2.553 2.391 1.00 70.12 C
419
+ ATOM 418 N THR A 53 -4.875 5.219 -1.855 1.00 68.06 N
420
+ ATOM 419 CA THR A 53 -5.922 6.211 -1.640 1.00 68.06 C
421
+ ATOM 420 C THR A 53 -6.727 5.883 -0.387 1.00 68.06 C
422
+ ATOM 421 CB THR A 53 -6.867 6.301 -2.854 1.00 68.06 C
423
+ ATOM 422 O THR A 53 -7.172 4.750 -0.209 1.00 68.06 O
424
+ ATOM 423 CG2 THR A 53 -7.859 7.445 -2.693 1.00 68.06 C
425
+ ATOM 424 OG1 THR A 53 -6.090 6.520 -4.039 1.00 68.06 O
426
+ ATOM 425 N VAL A 54 -6.758 6.848 0.498 1.00 65.62 N
427
+ ATOM 426 CA VAL A 54 -7.594 6.699 1.685 1.00 65.62 C
428
+ ATOM 427 C VAL A 54 -8.719 7.730 1.655 1.00 65.62 C
429
+ ATOM 428 CB VAL A 54 -6.770 6.848 2.982 1.00 65.62 C
430
+ ATOM 429 O VAL A 54 -8.477 8.914 1.413 1.00 65.62 O
431
+ ATOM 430 CG1 VAL A 54 -7.668 6.707 4.211 1.00 65.62 C
432
+ ATOM 431 CG2 VAL A 54 -5.645 5.816 3.020 1.00 65.62 C
433
+ ATOM 432 N THR A 55 -10.000 7.184 1.861 1.00 63.69 N
434
+ ATOM 433 CA THR A 55 -11.133 8.102 1.925 1.00 63.69 C
435
+ ATOM 434 C THR A 55 -11.766 8.086 3.314 1.00 63.69 C
436
+ ATOM 435 CB THR A 55 -12.195 7.746 0.870 1.00 63.69 C
437
+ ATOM 436 O THR A 55 -12.062 7.020 3.855 1.00 63.69 O
438
+ ATOM 437 CG2 THR A 55 -13.242 8.852 0.751 1.00 63.69 C
439
+ ATOM 438 OG1 THR A 55 -11.562 7.566 -0.401 1.00 63.69 O
440
+ ATOM 439 N GLU A 56 -11.617 9.109 4.152 1.00 60.84 N
441
+ ATOM 440 CA GLU A 56 -12.250 9.266 5.457 1.00 60.84 C
442
+ ATOM 441 C GLU A 56 -13.766 9.367 5.320 1.00 60.84 C
443
+ ATOM 442 CB GLU A 56 -11.711 10.508 6.172 1.00 60.84 C
444
+ ATOM 443 O GLU A 56 -14.273 10.023 4.406 1.00 60.84 O
445
+ ATOM 444 CG GLU A 56 -10.570 10.211 7.137 1.00 60.84 C
446
+ ATOM 445 CD GLU A 56 -10.039 11.445 7.844 1.00 60.84 C
447
+ ATOM 446 OE1 GLU A 56 -10.484 11.734 8.977 1.00 60.84 O
448
+ ATOM 447 OE2 GLU A 56 -9.180 12.141 7.258 1.00 60.84 O
449
+ TER 448 GLU A 56
450
+ ENDMDL
451
+ END