From 561018c6a9819d725fc0fc0366dc42af652dd2dc Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Sat, 7 Feb 2026 15:21:16 +0000 Subject: [PATCH 01/19] fix #101: template chain alignment - auth chain ids vs labelled chain ids - add a test that confims this --- .../preprocessing/colabfold_template.m8 | 62 +++++++++++++++ .../pipelines/preprocessing/test_template.py | 77 +++++++++++++++++++ 2 files changed, 139 insertions(+) create mode 100644 openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 create mode 100644 openfold3/tests/core/data/pipelines/preprocessing/test_template.py diff --git a/openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 b/openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 new file mode 100644 index 00000000..84926f9e --- /dev/null +++ b/openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 @@ -0,0 +1,62 @@ +101 1b27_B 1.0 110 0 0 1 110 1 110 1.022e-45 160 110M +101 6pqk_A 0.981 108 2 0 3 110 1 108 2.6399999999999998e-45 159 108M +101 1bse_C 0.99 108 1 0 3 110 1 108 4.9679999999999996e-45 158 108M +101 1b2s_C 0.99 110 1 0 1 110 1 110 6.815e-45 158 110M +101 1bsb_C 0.99 108 1 0 3 110 1 108 9.349999999999999e-45 158 108M +101 1x1y_B 0.99 110 1 0 1 110 1 110 9.349999999999999e-45 158 110M +101 2za4_A 0.99 108 1 0 3 110 1 108 1.76e-44 157 108M +101 1ban_B 0.99 108 1 0 3 110 1 108 3.3119999999999996e-44 156 108M +101 1b20_B 0.99 108 1 0 3 110 1 108 3.3119999999999996e-44 156 108M +101 1buj_A 0.842 108 17 0 3 110 2 109 3.3119999999999996e-44 156 108M +101 1bsd_C 0.99 107 1 0 4 110 1 107 4.544e-44 156 107M +101 1brg_C 0.99 108 1 0 3 110 1 108 4.544e-44 156 108M +101 1brk_C 0.99 107 1 0 4 110 1 107 6.233e-44 155 107M +101 1bsa_C 0.99 107 1 0 4 110 1 107 6.233e-44 155 107M +101 1b2z_C 0.99 107 1 0 4 110 1 107 8.552e-44 155 107M +101 1b21_B 0.981 108 2 0 3 110 1 108 8.552e-44 155 108M +101 1rnb_A 0.981 109 2 0 2 110 1 109 8.552e-44 155 109M +101 1bsc_B 0.99 107 1 0 4 110 1 107 1.173e-43 154 107M +101 1bao_C 0.99 107 1 0 4 110 1 107 1.173e-43 154 107M +101 1brj_C 0.99 108 1 0 3 110 1 108 1.173e-43 154 108M +101 1brh_C 0.99 108 1 0 3 110 1 108 1.173e-43 154 108M +101 4haa_D 0.833 108 18 0 3 110 2 109 1.173e-43 154 108M +101 1bri_C 0.99 107 1 0 4 110 1 107 1.61e-43 154 107M +101 1bns_C 0.99 107 1 0 4 110 1 107 2.208e-43 154 107M +101 1bnf_A 0.981 108 2 0 3 110 1 108 4.156e-43 153 108M +101 2rbi_B 0.833 108 18 0 3 110 1 108 5.701e-43 153 108M +101 2kf3_A 0.99 108 1 0 3 110 1 108 5.701e-43 153 108M +101 2c4b_B 0.99 108 1 0 3 110 1 108 5.701e-43 153 108M +101 1bng_C 0.981 107 2 0 4 110 1 107 5.2150000000000006e-42 150 107M +101 3q3f_A 0.936 110 7 0 1 110 1 110 5.2150000000000006e-42 150 110M +101 1goy_B 0.796 108 22 0 3 110 1 108 7.155e-42 149 108M +101 3da7_A 1.0 66 0 0 1 66 44 109 4.0910000000000004e-25 101 66M +101 3da7_E 1.0 60 0 0 7 66 44 103 2.286e-22 93 60M +101 3da7_B 1.0 57 0 0 8 64 44 100 1.525e-21 91 57M +101 3da7_G 0.892 65 7 0 2 66 38 102 1.525e-21 91 65M +101 3d5g_C 0.31 58 39 1 53 109 35 92 5.437e-14 69 30M1D27M +101 1mgr_A 0.322 59 38 2 53 109 35 93 7.458e-14 69 30M1D11M1D16M +101 3dgy_C 0.35 57 36 1 53 109 32 87 1.023e-13 68 24M1I32M +101 3dgy_A 0.35 57 36 1 53 109 33 88 1.023e-13 68 24M1I32M +101 3d5i_C 0.315 57 37 1 53 109 32 86 4.964e-13 66 27M2I28M +101 3d4a_C 0.315 57 36 1 53 109 32 85 6.808e-13 66 27M3I27M +101 4j5g_B 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 1ay7_A 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 1ynv_X 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 1c54_A 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 1uci_B 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 4gho_B 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 4j5g_A 0.338 59 37 2 53 109 34 92 9.337e-13 66 30M1D9M1D18M +101 1rsn_A 0.338 59 37 2 53 109 34 92 1.281e-12 65 30M1D9M1D18M +101 1ucj_B 0.338 59 37 2 53 109 34 92 1.281e-12 65 30M1D9M1D18M +101 1t2i_A 0.338 59 37 2 53 109 34 92 1.756e-12 65 30M1D11M1D16M +101 1uck_B 0.338 59 37 2 53 109 34 92 1.756e-12 65 30M1D9M1D18M +101 4j5k_A 0.338 59 37 2 53 109 34 92 3.303e-12 64 30M1D9M1D18M +101 4j5k_B 0.338 59 37 2 53 109 34 92 3.303e-12 64 30M1D9M1D18M +101 1i8v_B 0.322 59 38 2 53 109 34 92 4.529e-12 64 30M1D9M1D18M +101 3a5e_A 0.322 59 38 2 53 109 34 92 4.529e-12 64 30M1D9M1D18M +101 1t2h_B 0.338 59 37 2 53 109 34 92 6.211e-12 63 30M1D9M1D18M +101 1box_A 0.322 59 38 2 53 109 33 91 8.517e-12 63 30M1D9M1D18M +101 1i70_B 0.322 59 38 2 53 109 34 92 8.517e-12 63 30M1D9M1D18M +101 1ucl_B 0.355 59 36 2 53 109 34 92 8.517e-12 63 22M1D17M1D18M +101 1zgx_A 0.321 28 19 0 53 80 34 61 0.002519 38 28M +101 1zgx_B 0.392 28 16 1 83 109 2 29 0.01637 36 9M1D18M diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py new file mode 100644 index 00000000..447cca01 --- /dev/null +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -0,0 +1,77 @@ +from openfold3.core.data.io.sequence.template import ( + A3mParser, + parse_template_alignment, +) +import pytest +from openfold3.core.data.io.structure.cif import _load_ciffile + +from biotite.database.rcsb import fetch + +from openfold3.core.data.primitives.structure.metadata import ( + get_chain_to_canonical_seq_dict, + get_cif_block, + +) + +from openfold3.core.data.io.sequence.template import ( +A3mParser +) +from openfold3.core.data.primitives.structure.metadata import ( +get_asym_id_to_canonical_seq_dict, +) + + +from pathlib import Path + +class TestTemplatePreprocessor(): + + def test_template_has_author_chain_id(self, tmp_path): + """ + https://github.com/aqlaboratory/openfold-3/issues/101 + + """ + + alignment_file = Path(__file__).parent / "colabfold_template.m8" + query_seq_str = "AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR" + templates = parse_template_alignment( + aln_path=Path(alignment_file), + query_seq_str=query_seq_str, + max_sequences=200 + + ) + + # find the offending "1rnb_A" + template = templates[16] + assert template.chain_id == "A" and template.entry_id == "1rnb" + + fetch( + pdb_ids=template.entry_id, + format="cif", + target_path=tmp_path, + ) + + + template_structure_file = tmp_path / f"{template.entry_id}.cif" + + cif_file = _load_ciffile(template_structure_file) + + chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) + + cif_data = get_cif_block(cif_file) + cif_data + + template_sequence = chain_id_seq_map.get(template.chain_id) + + parser = A3mParser(max_sequences=None) + with pytest.raises(IndexError): + parser( + ( + f">query_X/1-{len(query_seq_str)}\n" + f"{query_seq_str}\n" + f">{template.entry_id}_{template.chain_id}/{1}-{len(template_sequence)}\n" + f"{template_sequence}\n" + ), + query_seq_str, + realign=True, + ) + \ No newline at end of file From 07878893654d7513d426789462d654892e4c5040 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Sat, 7 Feb 2026 15:41:47 +0000 Subject: [PATCH 02/19] further tweak, and maybe working now --- .../data/primitives/structure/metadata.py | 23 +++++++++++++++++++ .../pipelines/preprocessing/test_template.py | 20 ++++++++++------ 2 files changed, 36 insertions(+), 7 deletions(-) diff --git a/openfold3/core/data/primitives/structure/metadata.py b/openfold3/core/data/primitives/structure/metadata.py index 4bb00f69..cea83a8b 100644 --- a/openfold3/core/data/primitives/structure/metadata.py +++ b/openfold3/core/data/primitives/structure/metadata.py @@ -323,6 +323,29 @@ def get_asym_id_to_canonical_seq_dict( } +def get_label_to_author_chain_id_dict( + cif_file: CIFFile | BinaryCIFFile, +) -> dict[str, str]: + """Get a mapping from label asym_id to author (pdb_strand_id) chain ID. + + Reads from ``pdbx_poly_seq_scheme`` so no atom array is needed. + + Args: + cif_file: + Parsed mmCIF file containing the structure. + + Returns: + A dictionary mapping label asym IDs to author chain IDs. + """ + block = cif_file.block + poly_scheme = block["pdbx_poly_seq_scheme"] + asym_ids = poly_scheme["asym_id"].as_array() + author_ids = poly_scheme["pdb_strand_id"].as_array() + + _, idx = np.unique(asym_ids, return_index=True) + return dict(zip(asym_ids[idx].tolist(), author_ids[idx].tolist(), strict=True)) + + def get_entity_to_three_letter_codes_dict(cif_data: CIFBlock) -> dict[int, list[str]]: """Get a dictionary mapping entity IDs to their three-letter-code sequences. diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index 447cca01..34a98fc1 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -18,6 +18,7 @@ ) from openfold3.core.data.primitives.structure.metadata import ( get_asym_id_to_canonical_seq_dict, +get_label_to_author_chain_id_dict, ) @@ -57,21 +58,26 @@ def test_template_has_author_chain_id(self, tmp_path): chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) - cif_data = get_cif_block(cif_file) - cif_data + # template.chain_id is an author chain ID; map it to label asym_id + label_to_author = get_label_to_author_chain_id_dict(cif_file) + author_to_label = {v: k for k, v in label_to_author.items()} + label_chain_id = author_to_label[template.chain_id] - template_sequence = chain_id_seq_map.get(template.chain_id) + template_sequence = chain_id_seq_map.get(label_chain_id) parser = A3mParser(max_sequences=None) - with pytest.raises(IndexError): - parser( + parsed = parser( ( f">query_X/1-{len(query_seq_str)}\n" f"{query_seq_str}\n" - f">{template.entry_id}_{template.chain_id}/{1}-{len(template_sequence)}\n" + f">{template.entry_id}_{label_chain_id}/{1}-{len(template_sequence)}\n" f"{template_sequence}\n" ), query_seq_str, realign=True, ) - \ No newline at end of file + + assert len(parsed) == 2 + assert parsed[0].seq_id == 1 + assert parsed[1].seq_id < 1 + \ No newline at end of file From c3c14a57367aed9be4bfd4d05183ed01d68969ea Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Tue, 10 Feb 2026 15:17:09 +0000 Subject: [PATCH 03/19] rename templates --- .../{ => core/data/io/sequence/template}/test_template_parsers.py | 0 .../model/latent/test_template_module.py} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename openfold3/tests/{ => core/data/io/sequence/template}/test_template_parsers.py (100%) rename openfold3/tests/{test_template.py => core/model/latent/test_template_module.py} (100%) diff --git a/openfold3/tests/test_template_parsers.py b/openfold3/tests/core/data/io/sequence/template/test_template_parsers.py similarity index 100% rename from openfold3/tests/test_template_parsers.py rename to openfold3/tests/core/data/io/sequence/template/test_template_parsers.py diff --git a/openfold3/tests/test_template.py b/openfold3/tests/core/model/latent/test_template_module.py similarity index 100% rename from openfold3/tests/test_template.py rename to openfold3/tests/core/model/latent/test_template_module.py From 080d0d0ec2cac3894ff8826267791791643a4b08 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Tue, 10 Feb 2026 21:52:05 +0000 Subject: [PATCH 04/19] run a linter --- .../pipelines/preprocessing/test_template.py | 55 +++++++------------ 1 file changed, 20 insertions(+), 35 deletions(-) diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index 34a98fc1..d11bc8ed 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -1,35 +1,23 @@ -from openfold3.core.data.io.sequence.template import ( - A3mParser, - parse_template_alignment, -) -import pytest -from openfold3.core.data.io.structure.cif import _load_ciffile +from pathlib import Path from biotite.database.rcsb import fetch -from openfold3.core.data.primitives.structure.metadata import ( - get_chain_to_canonical_seq_dict, - get_cif_block, - -) - from openfold3.core.data.io.sequence.template import ( -A3mParser + A3mParser, + parse_template_alignment, ) +from openfold3.core.data.io.structure.cif import _load_ciffile from openfold3.core.data.primitives.structure.metadata import ( -get_asym_id_to_canonical_seq_dict, -get_label_to_author_chain_id_dict, + get_asym_id_to_canonical_seq_dict, + get_label_to_author_chain_id_dict, ) -from pathlib import Path - -class TestTemplatePreprocessor(): - +class TestTemplatePreprocessor: def test_template_has_author_chain_id(self, tmp_path): """ https://github.com/aqlaboratory/openfold-3/issues/101 - + """ alignment_file = Path(__file__).parent / "colabfold_template.m8" @@ -37,10 +25,9 @@ def test_template_has_author_chain_id(self, tmp_path): templates = parse_template_alignment( aln_path=Path(alignment_file), query_seq_str=query_seq_str, - max_sequences=200 - + max_sequences=200, ) - + # find the offending "1rnb_A" template = templates[16] assert template.chain_id == "A" and template.entry_id == "1rnb" @@ -51,7 +38,6 @@ def test_template_has_author_chain_id(self, tmp_path): target_path=tmp_path, ) - template_structure_file = tmp_path / f"{template.entry_id}.cif" cif_file = _load_ciffile(template_structure_file) @@ -67,17 +53,16 @@ def test_template_has_author_chain_id(self, tmp_path): parser = A3mParser(max_sequences=None) parsed = parser( - ( - f">query_X/1-{len(query_seq_str)}\n" - f"{query_seq_str}\n" - f">{template.entry_id}_{label_chain_id}/{1}-{len(template_sequence)}\n" - f"{template_sequence}\n" - ), - query_seq_str, - realign=True, - ) - + ( + f">query_X/1-{len(query_seq_str)}\n" + f"{query_seq_str}\n" + f">{template.entry_id}_{label_chain_id}/{1}-{len(template_sequence)}\n" + f"{template_sequence}\n" + ), + query_seq_str, + realign=True, + ) + assert len(parsed) == 2 assert parsed[0].seq_id == 1 assert parsed[1].seq_id < 1 - \ No newline at end of file From e57d303cb83dada634a9d26e6feef7be41979750 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 11 Feb 2026 18:00:23 +0000 Subject: [PATCH 05/19] review: comments and improvements --- .../data/pipelines/preprocessing/template.py | 18 +- .../data/primitives/structure/metadata.py | 67 +- .../data/pipelines/preprocessing/1rnb.cif | 3092 +++++++++++++++++ .../pipelines/preprocessing/test_template.py | 24 +- .../primitives/structure/test_metadata.py | 112 + 5 files changed, 3296 insertions(+), 17 deletions(-) create mode 100644 openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif create mode 100644 openfold3/tests/core/data/primitives/structure/test_metadata.py diff --git a/openfold3/core/data/pipelines/preprocessing/template.py b/openfold3/core/data/pipelines/preprocessing/template.py index 4221c08b..6f9e74db 100644 --- a/openfold3/core/data/pipelines/preprocessing/template.py +++ b/openfold3/core/data/pipelines/preprocessing/template.py @@ -74,8 +74,11 @@ from openfold3.core.data.primitives.structure.component import BiotiteCCDWrapper from openfold3.core.data.primitives.structure.metadata import ( get_asym_id_to_canonical_seq_dict, + get_author_to_label_chain_ids, get_cif_block, + get_label_to_author_chain_id_dict, get_release_date, + resolve_author_to_label_chain_id, ) from openfold3.core.data.primitives.structure.template import clean_template_atom_array from openfold3.core.data.resources.residues import ( @@ -1941,7 +1944,20 @@ def _preprocess_templates_for_query( "Residue-wise template alignment missing for" f" {template.entry_id} {template.chain_id}. Realigning." ) - template_sequence = chain_id_seq_map.get(template.chain_id) + # template.chain_id is an author chain ID; map it to label asym_id + label_to_author = get_label_to_author_chain_id_dict(cif_file) + author_to_label_chain_ids = get_author_to_label_chain_ids( + label_to_author + ) + label_chain_id = resolve_author_to_label_chain_id( + author_to_label_chain_ids[template.chain_id], + author_chain_id=template.chain_id, + chain_id_seq_map=chain_id_seq_map, + ) + + template_sequence = chain_id_seq_map.get(label_chain_id) + + template_sequence = chain_id_seq_map.get(label_chain_id) if template_sequence is None: # TODO: add warning - the chain ID from the alignment is not # present in the structure file diff --git a/openfold3/core/data/primitives/structure/metadata.py b/openfold3/core/data/primitives/structure/metadata.py index cea83a8b..b723e2a8 100644 --- a/openfold3/core/data/primitives/structure/metadata.py +++ b/openfold3/core/data/primitives/structure/metadata.py @@ -342,8 +342,71 @@ def get_label_to_author_chain_id_dict( asym_ids = poly_scheme["asym_id"].as_array() author_ids = poly_scheme["pdb_strand_id"].as_array() - _, idx = np.unique(asym_ids, return_index=True) - return dict(zip(asym_ids[idx].tolist(), author_ids[idx].tolist(), strict=True)) + return dict(zip(asym_ids.tolist(), author_ids.tolist(), strict=True)) + + +def get_author_to_label_chain_ids( + label_to_author: dict[str, str], +) -> dict[str, list[str]]: + """Get a mapping from author (pdb_strand_id) chain ID to label asym_ids. + + Multiple label asym_ids can map to the same author chain ID for homomeric + chains. The returned lists are sorted by label asym_id for determinism. + + Args: + cif_file: + Parsed mmCIF file containing the structure. + + Returns: + A dictionary mapping author chain IDs to sorted lists of label asym IDs. + """ + author_to_labels: dict[str, list[str]] = defaultdict(list) + for label, author in label_to_author.items(): + author_to_labels[author].append(label) + for labels in author_to_labels.values(): + labels.sort() + return dict(author_to_labels) + + +def resolve_author_to_label_chain_id( + matching_labels: dict[str, list[str]], + author_chain_id: str, + chain_id_seq_map: dict[str, str], +) -> str: + """Resolve an author (pdb_strand_id) chain ID to a single label asym_id. + + For homomeric chains, multiple label asym_ids share the same author chain + ID. This function returns the lexicographically smallest label asym_id. + When *asym_id_to_seq* is provided, it additionally verifies that all + matching label chains carry the same canonical sequence. + + Args: + cif_file: + Parsed mmCIF file containing the structure. + author_chain_id: + The author chain ID to resolve. + asym_id_to_seq: + Optional mapping from label asym_id to canonical sequence + (as returned by :func:`get_asym_id_to_canonical_seq_dict`). + When provided, an error is raised if homomeric chains have + differing sequences. + + Returns: + The label asym_id corresponding to *author_chain_id*. + + Raises: + KeyError: If *author_chain_id* is not found. + ValueError: If homomeric chains have differing sequences. + """ + if len(matching_labels) > 1: + seqs = {chain_id_seq_map[label] for label in matching_labels} + if len(seqs) != 1: + raise ValueError( + f"Expected identical sequences for homomeric chains " + f"mapping to author ID '{author_chain_id}', " + f"got {len(seqs)} distinct sequences" + ) + return matching_labels[0] def get_entity_to_three_letter_codes_dict(cif_data: CIFBlock) -> dict[int, list[str]]: diff --git a/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif b/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif new file mode 100644 index 00000000..e781c1ce --- /dev/null +++ b/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif @@ -0,0 +1,3092 @@ +data_1RNB +# +_entry.id 1RNB +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.386 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1RNB pdb_00001rnb 10.2210/pdb1rnb/pdb +RCSB PD0242 ? ? +WWPDB D_1000176132 ? ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1992-07-15 +2 'Structure model' 1 1 2008-05-22 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2024-02-14 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Data collection' +4 4 'Structure model' 'Database references' +5 4 'Structure model' 'Derived calculations' +6 4 'Structure model' Other +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' pdbx_database_status +5 4 'Structure model' struct_ref_seq_dif +6 4 'Structure model' struct_site +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_pdbx_database_status.process_site' +4 4 'Structure model' '_struct_ref_seq_dif.details' +5 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +6 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +7 4 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1RNB +_pdbx_database_status.recvd_initial_deposition_date 1991-03-19 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site NDB +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Janin, J.' 1 +'Baudet, S.' 2 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +primary 'Crystal structure of a barnase-d(GpC) complex at 1.9 A resolution.' J.Mol.Biol. 219 123 132 1991 JMOBAK UK 0022-2836 0070 +? 2023257 '10.1016/0022-2836(91)90862-Z' +1 'Molecular Structures of a New Family of Ribonucleases' Nature 297 162 ? 1982 NATUAS UK 0028-0836 0006 +? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Baudet, S.' 1 ? +primary 'Janin, J.' 2 ? +1 'Mauguen, Y.' 3 ? +1 'Hartley, R.W.' 4 ? +1 'Dodson, E.J.' 5 ? +1 'Dodson, G.G.' 6 ? +1 'Bricogne, G.' 7 ? +1 'Chothia, C.' 8 ? +1 'Jack, A.' 9 ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer syn +;DNA (5'-D(*GP*C)-3') +; +573.430 1 3.1.27.- ? ? ? +2 polymer man BARNASE 12398.721 1 ? ? ? ? +3 non-polymer syn 'SULFATE ION' 96.063 1 ? ? ? ? +4 water nat water 18.015 96 ? ? ? ? +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_target_identifier +1 polydeoxyribonucleotide no no '(DG)(DC)' GC C ? +2 'polypeptide(L)' no no +;AQVINTFDGVADYLQTYHKLPNDYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTS +GFRNSDRILYSSDWLIYKTTDHYQTFTKIR +; +;AQVINTFDGVADYLQTYHKLPNDYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTS +GFRNSDRILYSSDWLIYKTTDHYQTFTKIR +; +A ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +3 'SULFATE ION' SO4 +4 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 DG n +1 2 DC n +2 1 ALA n +2 2 GLN n +2 3 VAL n +2 4 ILE n +2 5 ASN n +2 6 THR n +2 7 PHE n +2 8 ASP n +2 9 GLY n +2 10 VAL n +2 11 ALA n +2 12 ASP n +2 13 TYR n +2 14 LEU n +2 15 GLN n +2 16 THR n +2 17 TYR n +2 18 HIS n +2 19 LYS n +2 20 LEU n +2 21 PRO n +2 22 ASN n +2 23 ASP n +2 24 TYR n +2 25 ILE n +2 26 THR n +2 27 LYS n +2 28 SER n +2 29 GLU n +2 30 ALA n +2 31 GLN n +2 32 ALA n +2 33 LEU n +2 34 GLY n +2 35 TRP n +2 36 VAL n +2 37 ALA n +2 38 SER n +2 39 LYS n +2 40 GLY n +2 41 ASN n +2 42 LEU n +2 43 ALA n +2 44 ASP n +2 45 VAL n +2 46 ALA n +2 47 PRO n +2 48 GLY n +2 49 LYS n +2 50 SER n +2 51 ILE n +2 52 GLY n +2 53 GLY n +2 54 ASP n +2 55 ILE n +2 56 PHE n +2 57 SER n +2 58 ASN n +2 59 ARG n +2 60 GLU n +2 61 GLY n +2 62 LYS n +2 63 LEU n +2 64 PRO n +2 65 GLY n +2 66 LYS n +2 67 SER n +2 68 GLY n +2 69 ARG n +2 70 THR n +2 71 TRP n +2 72 ARG n +2 73 GLU n +2 74 ALA n +2 75 ASP n +2 76 ILE n +2 77 ASN n +2 78 TYR n +2 79 THR n +2 80 SER n +2 81 GLY n +2 82 PHE n +2 83 ARG n +2 84 ASN n +2 85 SER n +2 86 ASP n +2 87 ARG n +2 88 ILE n +2 89 LEU n +2 90 TYR n +2 91 SER n +2 92 SER n +2 93 ASP n +2 94 TRP n +2 95 LEU n +2 96 ILE n +2 97 TYR n +2 98 LYS n +2 99 THR n +2 100 THR n +2 101 ASP n +2 102 HIS n +2 103 TYR n +2 104 GLN n +2 105 THR n +2 106 PHE n +2 107 THR n +2 108 LYS n +2 109 ILE n +2 110 ARG n +# +_entity_src_gen.entity_id 2 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name ? +_entity_src_gen.gene_src_genus Bacillus +_entity_src_gen.pdbx_gene_src_gene ? +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Bacillus amyloliquefaciens' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1390 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name ? +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ? +_entity_src_gen.host_org_genus ? +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species ? +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain ? +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name ? +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +DC 'DNA linking' y "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" ? 'C9 H14 N3 O7 P' 307.197 +DG 'DNA linking' y "2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O7 P' 347.221 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 DG 1 111 111 DG G C . n +A 1 2 DC 2 112 112 DC C C . n +B 2 1 ALA 1 1 ? ? ? A . n +B 2 2 GLN 2 2 2 GLN GLN A . n +B 2 3 VAL 3 3 3 VAL VAL A . n +B 2 4 ILE 4 4 4 ILE ILE A . n +B 2 5 ASN 5 5 5 ASN ASN A . n +B 2 6 THR 6 6 6 THR THR A . n +B 2 7 PHE 7 7 7 PHE PHE A . n +B 2 8 ASP 8 8 8 ASP ASP A . n +B 2 9 GLY 9 9 9 GLY GLY A . n +B 2 10 VAL 10 10 10 VAL VAL A . n +B 2 11 ALA 11 11 11 ALA ALA A . n +B 2 12 ASP 12 12 12 ASP ASP A . n +B 2 13 TYR 13 13 13 TYR TYR A . n +B 2 14 LEU 14 14 14 LEU LEU A . n +B 2 15 GLN 15 15 15 GLN GLN A . n +B 2 16 THR 16 16 16 THR THR A . n +B 2 17 TYR 17 17 17 TYR TYR A . n +B 2 18 HIS 18 18 18 HIS HIS A . n +B 2 19 LYS 19 19 19 LYS LYS A . n +B 2 20 LEU 20 20 20 LEU LEU A . n +B 2 21 PRO 21 21 21 PRO PRO A . n +B 2 22 ASN 22 22 22 ASN ASN A . n +B 2 23 ASP 23 23 23 ASP ASP A . n +B 2 24 TYR 24 24 24 TYR TYR A . n +B 2 25 ILE 25 25 25 ILE ILE A . n +B 2 26 THR 26 26 26 THR THR A . n +B 2 27 LYS 27 27 27 LYS LYS A . n +B 2 28 SER 28 28 28 SER SER A . n +B 2 29 GLU 29 29 29 GLU GLU A . n +B 2 30 ALA 30 30 30 ALA ALA A . n +B 2 31 GLN 31 31 31 GLN GLN A . n +B 2 32 ALA 32 32 32 ALA ALA A . n +B 2 33 LEU 33 33 33 LEU LEU A . n +B 2 34 GLY 34 34 34 GLY GLY A . n +B 2 35 TRP 35 35 35 TRP TRP A . n +B 2 36 VAL 36 36 36 VAL VAL A . n +B 2 37 ALA 37 37 37 ALA ALA A . n +B 2 38 SER 38 38 38 SER SER A . n +B 2 39 LYS 39 39 39 LYS LYS A . n +B 2 40 GLY 40 40 40 GLY GLY A . n +B 2 41 ASN 41 41 41 ASN ASN A . n +B 2 42 LEU 42 42 42 LEU LEU A . n +B 2 43 ALA 43 43 43 ALA ALA A . n +B 2 44 ASP 44 44 44 ASP ASP A . n +B 2 45 VAL 45 45 45 VAL VAL A . n +B 2 46 ALA 46 46 46 ALA ALA A . n +B 2 47 PRO 47 47 47 PRO PRO A . n +B 2 48 GLY 48 48 48 GLY GLY A . n +B 2 49 LYS 49 49 49 LYS LYS A . n +B 2 50 SER 50 50 50 SER SER A . n +B 2 51 ILE 51 51 51 ILE ILE A . n +B 2 52 GLY 52 52 52 GLY GLY A . n +B 2 53 GLY 53 53 53 GLY GLY A . n +B 2 54 ASP 54 54 54 ASP ASP A . n +B 2 55 ILE 55 55 55 ILE ILE A . n +B 2 56 PHE 56 56 56 PHE PHE A . n +B 2 57 SER 57 57 57 SER SER A . n +B 2 58 ASN 58 58 58 ASN ASN A . n +B 2 59 ARG 59 59 59 ARG ARG A . n +B 2 60 GLU 60 60 60 GLU GLU A . n +B 2 61 GLY 61 61 61 GLY GLY A . n +B 2 62 LYS 62 62 62 LYS LYS A . n +B 2 63 LEU 63 63 63 LEU LEU A . n +B 2 64 PRO 64 64 64 PRO PRO A . n +B 2 65 GLY 65 65 65 GLY GLY A . n +B 2 66 LYS 66 66 66 LYS LYS A . n +B 2 67 SER 67 67 67 SER SER A . n +B 2 68 GLY 68 68 68 GLY GLY A . n +B 2 69 ARG 69 69 69 ARG ARG A . n +B 2 70 THR 70 70 70 THR THR A . n +B 2 71 TRP 71 71 71 TRP TRP A . n +B 2 72 ARG 72 72 72 ARG ARG A . n +B 2 73 GLU 73 73 73 GLU GLU A . n +B 2 74 ALA 74 74 74 ALA ALA A . n +B 2 75 ASP 75 75 75 ASP ASP A . n +B 2 76 ILE 76 76 76 ILE ILE A . n +B 2 77 ASN 77 77 77 ASN ASN A . n +B 2 78 TYR 78 78 78 TYR TYR A . n +B 2 79 THR 79 79 79 THR THR A . n +B 2 80 SER 80 80 80 SER SER A . n +B 2 81 GLY 81 81 81 GLY GLY A . n +B 2 82 PHE 82 82 82 PHE PHE A . n +B 2 83 ARG 83 83 83 ARG ARG A . n +B 2 84 ASN 84 84 84 ASN ASN A . n +B 2 85 SER 85 85 85 SER SER A . n +B 2 86 ASP 86 86 86 ASP ASP A . n +B 2 87 ARG 87 87 87 ARG ARG A . n +B 2 88 ILE 88 88 88 ILE ILE A . n +B 2 89 LEU 89 89 89 LEU LEU A . n +B 2 90 TYR 90 90 90 TYR TYR A . n +B 2 91 SER 91 91 91 SER SER A . n +B 2 92 SER 92 92 92 SER SER A . n +B 2 93 ASP 93 93 93 ASP ASP A . n +B 2 94 TRP 94 94 94 TRP TRP A . n +B 2 95 LEU 95 95 95 LEU LEU A . n +B 2 96 ILE 96 96 96 ILE ILE A . n +B 2 97 TYR 97 97 97 TYR TYR A . n +B 2 98 LYS 98 98 98 LYS LYS A . n +B 2 99 THR 99 99 99 THR THR A . n +B 2 100 THR 100 100 100 THR THR A . n +B 2 101 ASP 101 101 101 ASP ASP A . n +B 2 102 HIS 102 102 102 HIS HIS A . n +B 2 103 TYR 103 103 103 TYR TYR A . n +B 2 104 GLN 104 104 104 GLN GLN A . n +B 2 105 THR 105 105 105 THR THR A . n +B 2 106 PHE 106 106 106 PHE PHE A . n +B 2 107 THR 107 107 107 THR THR A . n +B 2 108 LYS 108 108 108 LYS LYS A . n +B 2 109 ILE 109 109 109 ILE ILE A . n +B 2 110 ARG 110 110 110 ARG ARG A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 3 SO4 1 150 150 SO4 SO4 C . +D 4 HOH 1 205 205 HOH HOH C . +D 4 HOH 2 235 235 HOH HOH C . +D 4 HOH 3 240 240 HOH HOH C . +D 4 HOH 4 243 243 HOH HOH C . +D 4 HOH 5 254 254 HOH HOH C . +D 4 HOH 6 257 257 HOH HOH C . +D 4 HOH 7 275 275 HOH HOH C . +D 4 HOH 8 322 322 HOH HOH C . +E 4 HOH 1 200 200 HOH HOH A . +E 4 HOH 2 201 201 HOH HOH A . +E 4 HOH 3 202 202 HOH HOH A . +E 4 HOH 4 203 203 HOH HOH A . +E 4 HOH 5 204 204 HOH HOH A . +E 4 HOH 6 206 206 HOH HOH A . +E 4 HOH 7 207 207 HOH HOH A . +E 4 HOH 8 208 208 HOH HOH A . +E 4 HOH 9 209 209 HOH HOH A . +E 4 HOH 10 210 210 HOH HOH A . +E 4 HOH 11 211 211 HOH HOH A . +E 4 HOH 12 212 212 HOH HOH A . +E 4 HOH 13 213 213 HOH HOH A . +E 4 HOH 14 214 214 HOH HOH A . +E 4 HOH 15 215 215 HOH HOH A . +E 4 HOH 16 216 216 HOH HOH A . +E 4 HOH 17 218 218 HOH HOH A . +E 4 HOH 18 219 219 HOH HOH A . +E 4 HOH 19 220 220 HOH HOH A . +E 4 HOH 20 221 221 HOH HOH A . +E 4 HOH 21 222 222 HOH HOH A . +E 4 HOH 22 223 223 HOH HOH A . +E 4 HOH 23 225 225 HOH HOH A . +E 4 HOH 24 226 226 HOH HOH A . +E 4 HOH 25 227 227 HOH HOH A . +E 4 HOH 26 228 228 HOH HOH A . +E 4 HOH 27 229 229 HOH HOH A . +E 4 HOH 28 230 230 HOH HOH A . +E 4 HOH 29 231 231 HOH HOH A . +E 4 HOH 30 232 232 HOH HOH A . +E 4 HOH 31 233 233 HOH HOH A . +E 4 HOH 32 236 236 HOH HOH A . +E 4 HOH 33 237 237 HOH HOH A . +E 4 HOH 34 238 238 HOH HOH A . +E 4 HOH 35 239 239 HOH HOH A . +E 4 HOH 36 241 241 HOH HOH A . +E 4 HOH 37 242 242 HOH HOH A . +E 4 HOH 38 245 245 HOH HOH A . +E 4 HOH 39 246 246 HOH HOH A . +E 4 HOH 40 247 247 HOH HOH A . +E 4 HOH 41 248 248 HOH HOH A . +E 4 HOH 42 249 249 HOH HOH A . +E 4 HOH 43 250 250 HOH HOH A . +E 4 HOH 44 251 251 HOH HOH A . +E 4 HOH 45 252 252 HOH HOH A . +E 4 HOH 46 253 253 HOH HOH A . +E 4 HOH 47 255 255 HOH HOH A . +E 4 HOH 48 256 256 HOH HOH A . +E 4 HOH 49 258 258 HOH HOH A . +E 4 HOH 50 259 259 HOH HOH A . +E 4 HOH 51 260 260 HOH HOH A . +E 4 HOH 52 261 261 HOH HOH A . +E 4 HOH 53 262 262 HOH HOH A . +E 4 HOH 54 263 263 HOH HOH A . +E 4 HOH 55 264 264 HOH HOH A . +E 4 HOH 56 265 265 HOH HOH A . +E 4 HOH 57 266 266 HOH HOH A . +E 4 HOH 58 267 267 HOH HOH A . +E 4 HOH 59 268 268 HOH HOH A . +E 4 HOH 60 269 269 HOH HOH A . +E 4 HOH 61 270 270 HOH HOH A . +E 4 HOH 62 271 271 HOH HOH A . +E 4 HOH 63 273 273 HOH HOH A . +E 4 HOH 64 301 301 HOH HOH A . +E 4 HOH 65 302 302 HOH HOH A . +E 4 HOH 66 303 303 HOH HOH A . +E 4 HOH 67 304 304 HOH HOH A . +E 4 HOH 68 305 305 HOH HOH A . +E 4 HOH 69 306 306 HOH HOH A . +E 4 HOH 70 307 307 HOH HOH A . +E 4 HOH 71 308 308 HOH HOH A . +E 4 HOH 72 309 309 HOH HOH A . +E 4 HOH 73 310 310 HOH HOH A . +E 4 HOH 74 312 312 HOH HOH A . +E 4 HOH 75 313 313 HOH HOH A . +E 4 HOH 76 314 314 HOH HOH A . +E 4 HOH 77 315 315 HOH HOH A . +E 4 HOH 78 317 317 HOH HOH A . +E 4 HOH 79 318 318 HOH HOH A . +E 4 HOH 80 319 319 HOH HOH A . +E 4 HOH 81 320 320 HOH HOH A . +E 4 HOH 82 324 324 HOH HOH A . +E 4 HOH 83 325 325 HOH HOH A . +E 4 HOH 84 328 328 HOH HOH A . +E 4 HOH 85 329 329 HOH HOH A . +E 4 HOH 86 330 330 HOH HOH A . +E 4 HOH 87 331 331 HOH HOH A . +E 4 HOH 88 332 332 HOH HOH A . +# +loop_ +_pdbx_unobs_or_zero_occ_atoms.id +_pdbx_unobs_or_zero_occ_atoms.PDB_model_num +_pdbx_unobs_or_zero_occ_atoms.polymer_flag +_pdbx_unobs_or_zero_occ_atoms.occupancy_flag +_pdbx_unobs_or_zero_occ_atoms.auth_asym_id +_pdbx_unobs_or_zero_occ_atoms.auth_comp_id +_pdbx_unobs_or_zero_occ_atoms.auth_seq_id +_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code +_pdbx_unobs_or_zero_occ_atoms.auth_atom_id +_pdbx_unobs_or_zero_occ_atoms.label_alt_id +_pdbx_unobs_or_zero_occ_atoms.label_asym_id +_pdbx_unobs_or_zero_occ_atoms.label_comp_id +_pdbx_unobs_or_zero_occ_atoms.label_seq_id +_pdbx_unobs_or_zero_occ_atoms.label_atom_id +1 1 Y 1 A GLN 2 ? CG ? B GLN 2 CG +2 1 Y 1 A GLN 2 ? CD ? B GLN 2 CD +3 1 Y 1 A GLN 2 ? OE1 ? B GLN 2 OE1 +4 1 Y 1 A GLN 2 ? NE2 ? B GLN 2 NE2 +# +_software.name PROLSQ +_software.classification refinement +_software.version . +_software.citation_id ? +_software.pdbx_ordinal 1 +# +_cell.entry_id 1RNB +_cell.length_a 57.970 +_cell.length_b 57.970 +_cell.length_c 85.370 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 120.00 +_cell.Z_PDB 6 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1RNB +_symmetry.space_group_name_H-M 'P 31 2 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 152 +# +_exptl.entry_id 1RNB +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 3.18 +_exptl_crystal.density_percent_sol 61.36 +_exptl_crystal.description ? +# +_diffrn.id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_refine.entry_id 1RNB +_refine.ls_number_reflns_obs ? +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low ? +_refine.ls_d_res_high 1.9 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs ? +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.2140000 +_refine.ls_R_factor_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_number_reflns_R_free ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method ? +_refine.details +;THE DINUCLEOTIDE IS BOUND IN NON-PRODUCTIVE MODE AND IS +INVOLVED IN CRYSTAL CONTACTS. + +THE SIDE CHAINS OF RESIDUES 2, 59, 60, AND 62 HAVE NO DENSITY. +; +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 869 +_refine_hist.pdbx_number_atoms_nucleic_acid 38 +_refine_hist.pdbx_number_atoms_ligand 5 +_refine_hist.number_atoms_solvent 96 +_refine_hist.number_atoms_total 1008 +_refine_hist.d_res_high 1.9 +_refine_hist.d_res_low . +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +o_bond_d 0.019 ? ? ? 'X-RAY DIFFRACTION' ? +o_angle_d 0.059 ? ? ? 'X-RAY DIFFRACTION' ? +# +_database_PDB_matrix.entry_id 1RNB +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1RNB +_struct.title 'CRYSTAL STRUCTURE OF A BARNASE-D(*GP*C) COMPLEX AT 1.9 ANGSTROMS RESOLUTION' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1RNB +_struct_keywords.pdbx_keywords ENDONUCLEASE +_struct_keywords.text ENDONUCLEASE +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +D N N 4 ? +E N N 4 ? +# +loop_ +_struct_ref.id +_struct_ref.db_name +_struct_ref.db_code +_struct_ref.entity_id +_struct_ref.pdbx_db_accession +_struct_ref.pdbx_align_begin +_struct_ref.pdbx_seq_one_letter_code +_struct_ref.pdbx_db_isoform +1 UNP RNBR_BACAM 2 P00648 1 +;MMKMEGIALKKRLSWISVCLLVLVSAAGMLFSTAAKTETSSHKAHTEAQVINTFDGVADYLQTYHKLPDNYITKSEAQAL +GWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR +; +? +2 PDB 1RNB 1 1RNB ? ? ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1RNB A 1 ? 110 ? P00648 48 ? 157 ? 1 110 +2 2 1RNB C 1 ? 2 ? 1RNB 111 ? 112 ? 111 112 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 1RNB ASN A 22 ? UNP P00648 ASP 69 conflict 22 1 +1 1RNB ASP A 23 ? UNP P00648 ASN 70 conflict 23 2 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 THR B 6 ? HIS B 18 ? THR A 6 HIS A 18 1 ? 13 +HELX_P HELX_P2 2 THR B 26 ? LEU B 33 ? THR A 26 LEU A 33 1 ? 8 +HELX_P HELX_P3 3 VAL B 36 ? GLY B 40 ? VAL A 36 GLY A 40 5 ? 5 +HELX_P HELX_P4 4 ASN B 41 ? ALA B 46 ? ASN A 41 ALA A 46 1 ? 6 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 6 +_struct_sheet.details ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +A 4 5 ? anti-parallel +A 5 6 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 TYR B 24 ? ILE B 25 ? TYR A 24 ILE A 25 +A 2 SER B 50 ? PHE B 56 ? SER A 50 PHE A 56 +A 3 TRP B 71 ? ASP B 75 ? TRP A 71 ASP A 75 +A 4 ARG B 87 ? SER B 91 ? ARG A 87 SER A 91 +A 5 ILE B 96 ? THR B 99 ? ILE A 96 THR A 99 +A 6 THR B 107 ? ARG B 110 ? THR A 107 ARG A 110 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 N ILE B 25 ? N ILE A 25 O SER B 50 ? O SER A 50 +A 2 3 N PHE B 56 ? N PHE A 56 O TRP B 71 ? O TRP A 71 +A 3 4 O ALA B 74 ? O ALA A 74 N ILE B 88 ? N ILE A 88 +A 4 5 O LEU B 89 ? O LEU A 89 N TYR B 97 ? N TYR A 97 +A 5 6 N LYS B 98 ? N LYS A 98 O THR B 107 ? O THR A 107 +# +_struct_site.id AC1 +_struct_site.pdbx_evidence_code Software +_struct_site.pdbx_auth_asym_id C +_struct_site.pdbx_auth_comp_id SO4 +_struct_site.pdbx_auth_seq_id 150 +_struct_site.pdbx_auth_ins_code ? +_struct_site.pdbx_num_residues 5 +_struct_site.details 'BINDING SITE FOR RESIDUE SO4 C 150' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 5 HOH E . ? HOH A 273 . ? 5_666 ? +2 AC1 5 DG A 1 ? DG C 111 . ? 1_555 ? +3 AC1 5 HOH D . ? HOH C 257 . ? 1_555 ? +4 AC1 5 HOH D . ? HOH C 275 . ? 1_555 ? +5 AC1 5 HOH D . ? HOH C 322 . ? 1_555 ? +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 OD1 A ASP 8 ? ? O A HOH 329 ? ? 2.01 +2 1 NE A ARG 72 ? ? O A HOH 212 ? ? 2.12 +3 1 O A SER 57 ? ? NH2 A ARG 59 ? ? 2.13 +4 1 O4 C SO4 150 ? ? O C HOH 257 ? ? 2.14 +5 1 O A ILE 55 ? ? O A HOH 305 ? ? 2.15 +6 1 N A ILE 96 ? ? O A ARG 110 ? ? 2.18 +# +loop_ +_pdbx_validate_symm_contact.id +_pdbx_validate_symm_contact.PDB_model_num +_pdbx_validate_symm_contact.auth_atom_id_1 +_pdbx_validate_symm_contact.auth_asym_id_1 +_pdbx_validate_symm_contact.auth_comp_id_1 +_pdbx_validate_symm_contact.auth_seq_id_1 +_pdbx_validate_symm_contact.PDB_ins_code_1 +_pdbx_validate_symm_contact.label_alt_id_1 +_pdbx_validate_symm_contact.site_symmetry_1 +_pdbx_validate_symm_contact.auth_atom_id_2 +_pdbx_validate_symm_contact.auth_asym_id_2 +_pdbx_validate_symm_contact.auth_comp_id_2 +_pdbx_validate_symm_contact.auth_seq_id_2 +_pdbx_validate_symm_contact.PDB_ins_code_2 +_pdbx_validate_symm_contact.label_alt_id_2 +_pdbx_validate_symm_contact.site_symmetry_2 +_pdbx_validate_symm_contact.dist +1 1 O C HOH 240 ? ? 1_555 O A HOH 263 ? ? 5_666 2.07 +2 1 O4 C SO4 150 ? ? 1_555 O A HOH 273 ? ? 5_666 2.18 +# +loop_ +_pdbx_validate_rmsd_bond.id +_pdbx_validate_rmsd_bond.PDB_model_num +_pdbx_validate_rmsd_bond.auth_atom_id_1 +_pdbx_validate_rmsd_bond.auth_asym_id_1 +_pdbx_validate_rmsd_bond.auth_comp_id_1 +_pdbx_validate_rmsd_bond.auth_seq_id_1 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 +_pdbx_validate_rmsd_bond.label_alt_id_1 +_pdbx_validate_rmsd_bond.auth_atom_id_2 +_pdbx_validate_rmsd_bond.auth_asym_id_2 +_pdbx_validate_rmsd_bond.auth_comp_id_2 +_pdbx_validate_rmsd_bond.auth_seq_id_2 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 +_pdbx_validate_rmsd_bond.label_alt_id_2 +_pdbx_validate_rmsd_bond.bond_value +_pdbx_validate_rmsd_bond.bond_target_value +_pdbx_validate_rmsd_bond.bond_deviation +_pdbx_validate_rmsd_bond.bond_standard_deviation +_pdbx_validate_rmsd_bond.linker_flag +1 1 C4 C DG 111 ? ? C5 C DG 111 ? ? 1.334 1.379 -0.045 0.007 N +2 1 P C DC 112 ? ? "O5'" C DC 112 ? ? 1.680 1.593 0.087 0.010 N +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 "O4'" C DG 111 ? ? "C4'" C DG 111 ? ? "C3'" C DG 111 ? ? 99.92 104.50 -4.58 0.40 N +2 1 "C1'" C DG 111 ? ? "O4'" C DG 111 ? ? "C4'" C DG 111 ? ? 115.92 110.30 5.62 0.70 N +3 1 C2 C DG 111 ? ? N3 C DG 111 ? ? C4 C DG 111 ? ? 115.11 111.90 3.21 0.50 N +4 1 "O3'" C DG 111 ? ? P C DC 112 ? ? OP2 C DC 112 ? ? 123.85 110.50 13.35 1.10 Y +5 1 "C5'" C DC 112 ? ? "C4'" C DC 112 ? ? "O4'" C DC 112 ? ? 120.39 109.80 10.59 1.10 N +6 1 N1 C DC 112 ? ? C2 C DC 112 ? ? N3 C DC 112 ? ? 125.06 119.20 5.86 0.70 N +7 1 C2 C DC 112 ? ? N3 C DC 112 ? ? C4 C DC 112 ? ? 114.89 119.90 -5.01 0.50 N +8 1 C5 C DC 112 ? ? C6 C DC 112 ? ? N1 C DC 112 ? ? 116.66 121.00 -4.34 0.50 N +9 1 N1 C DC 112 ? ? C2 C DC 112 ? ? O2 C DC 112 ? ? 114.20 118.90 -4.70 0.60 N +10 1 CA A ASP 12 ? ? CB A ASP 12 ? ? CG A ASP 12 ? ? 91.04 113.40 -22.36 2.20 N +11 1 CB A ASP 12 ? ? CG A ASP 12 ? ? OD1 A ASP 12 ? ? 107.96 118.30 -10.34 0.90 N +12 1 CB A TYR 17 ? ? CG A TYR 17 ? ? CD1 A TYR 17 ? ? 117.39 121.00 -3.61 0.60 N +13 1 N A SER 28 ? ? CA A SER 28 ? ? CB A SER 28 ? ? 98.71 110.50 -11.79 1.50 N +14 1 CB A ALA 46 ? ? CA A ALA 46 ? ? C A ALA 46 ? ? 119.53 110.10 9.43 1.50 N +15 1 CB A ASP 54 ? ? CG A ASP 54 ? ? OD2 A ASP 54 ? ? 112.60 118.30 -5.70 0.90 N +16 1 CB A ARG 59 ? ? CA A ARG 59 ? ? C A ARG 59 ? ? 129.44 110.40 19.04 2.00 N +17 1 NE A ARG 59 ? ? CZ A ARG 59 ? ? NH1 A ARG 59 ? ? 116.91 120.30 -3.39 0.50 N +18 1 NE A ARG 69 ? ? CZ A ARG 69 ? ? NH1 A ARG 69 ? ? 126.54 120.30 6.24 0.50 N +19 1 NE A ARG 72 ? ? CZ A ARG 72 ? ? NH2 A ARG 72 ? ? 112.94 120.30 -7.36 0.50 N +20 1 OE1 A GLU 73 ? ? CD A GLU 73 ? ? OE2 A GLU 73 ? ? 114.32 123.30 -8.98 1.20 N +21 1 CG A GLU 73 ? ? CD A GLU 73 ? ? OE2 A GLU 73 ? ? 130.44 118.30 12.14 2.00 N +22 1 CB A ASP 75 ? ? CG A ASP 75 ? ? OD1 A ASP 75 ? ? 111.42 118.30 -6.88 0.90 N +23 1 CB A TYR 78 ? ? CG A TYR 78 ? ? CD1 A TYR 78 ? ? 116.46 121.00 -4.54 0.60 N +24 1 NE A ARG 83 ? ? CZ A ARG 83 ? ? NH1 A ARG 83 ? ? 116.95 120.30 -3.35 0.50 N +25 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD1 A ASP 86 ? ? 132.34 118.30 14.04 0.90 N +26 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD2 A ASP 86 ? ? 111.73 118.30 -6.57 0.90 N +27 1 C A SER 91 ? ? N A SER 92 ? ? CA A SER 92 ? ? 137.00 121.70 15.30 2.50 Y +28 1 CB A ASP 93 ? ? CG A ASP 93 ? ? OD1 A ASP 93 ? ? 125.88 118.30 7.58 0.90 N +29 1 CB A LEU 95 ? ? CG A LEU 95 ? ? CD2 A LEU 95 ? ? 98.88 111.00 -12.12 1.70 N +30 1 CB A TYR 103 ? ? CG A TYR 103 ? ? CD1 A TYR 103 ? ? 125.57 121.00 4.57 0.60 N +31 1 CB A GLN 104 ? ? CG A GLN 104 ? ? CD A GLN 104 ? ? 140.20 111.60 28.60 2.60 N +32 1 CA A THR 107 ? ? CB A THR 107 ? ? CG2 A THR 107 ? ? 122.61 112.40 10.21 1.40 N +33 1 CA A ILE 109 ? ? CB A ILE 109 ? ? CG1 A ILE 109 ? ? 128.35 111.00 17.35 1.90 N +34 1 CD A ARG 110 ? ? NE A ARG 110 ? ? CZ A ARG 110 ? ? 113.73 123.60 -9.87 1.40 N +35 1 NE A ARG 110 ? ? CZ A ARG 110 ? ? NH1 A ARG 110 ? ? 116.69 120.30 -3.61 0.50 N +# +_pdbx_validate_torsion.id 1 +_pdbx_validate_torsion.PDB_model_num 1 +_pdbx_validate_torsion.auth_comp_id ASN +_pdbx_validate_torsion.auth_asym_id A +_pdbx_validate_torsion.auth_seq_id 5 +_pdbx_validate_torsion.PDB_ins_code ? +_pdbx_validate_torsion.label_alt_id ? +_pdbx_validate_torsion.phi -144.02 +_pdbx_validate_torsion.psi 21.95 +# +_pdbx_validate_chiral.id 1 +_pdbx_validate_chiral.PDB_model_num 1 +_pdbx_validate_chiral.auth_atom_id CB +_pdbx_validate_chiral.label_alt_id ? +_pdbx_validate_chiral.auth_asym_id A +_pdbx_validate_chiral.auth_comp_id ILE +_pdbx_validate_chiral.auth_seq_id 109 +_pdbx_validate_chiral.PDB_ins_code ? +_pdbx_validate_chiral.details PLANAR +_pdbx_validate_chiral.omega . +# +_pdbx_unobs_or_zero_occ_residues.id 1 +_pdbx_unobs_or_zero_occ_residues.PDB_model_num 1 +_pdbx_unobs_or_zero_occ_residues.polymer_flag Y +_pdbx_unobs_or_zero_occ_residues.occupancy_flag 1 +_pdbx_unobs_or_zero_occ_residues.auth_asym_id A +_pdbx_unobs_or_zero_occ_residues.auth_comp_id ALA +_pdbx_unobs_or_zero_occ_residues.auth_seq_id 1 +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code ? +_pdbx_unobs_or_zero_occ_residues.label_asym_id B +_pdbx_unobs_or_zero_occ_residues.label_comp_id ALA +_pdbx_unobs_or_zero_occ_residues.label_seq_id 1 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +DC OP3 O N N 74 +DC P P N N 75 +DC OP1 O N N 76 +DC OP2 O N N 77 +DC "O5'" O N N 78 +DC "C5'" C N N 79 +DC "C4'" C N R 80 +DC "O4'" O N N 81 +DC "C3'" C N S 82 +DC "O3'" O N N 83 +DC "C2'" C N N 84 +DC "C1'" C N R 85 +DC N1 N N N 86 +DC C2 C N N 87 +DC O2 O N N 88 +DC N3 N N N 89 +DC C4 C N N 90 +DC N4 N N N 91 +DC C5 C N N 92 +DC C6 C N N 93 +DC HOP3 H N N 94 +DC HOP2 H N N 95 +DC "H5'" H N N 96 +DC "H5''" H N N 97 +DC "H4'" H N N 98 +DC "H3'" H N N 99 +DC "HO3'" H N N 100 +DC "H2'" H N N 101 +DC "H2''" H N N 102 +DC "H1'" H N N 103 +DC H41 H N N 104 +DC H42 H N N 105 +DC H5 H N N 106 +DC H6 H N N 107 +DG OP3 O N N 108 +DG P P N N 109 +DG OP1 O N N 110 +DG OP2 O N N 111 +DG "O5'" O N N 112 +DG "C5'" C N N 113 +DG "C4'" C N R 114 +DG "O4'" O N N 115 +DG "C3'" C N S 116 +DG "O3'" O N N 117 +DG "C2'" C N N 118 +DG "C1'" C N R 119 +DG N9 N Y N 120 +DG C8 C Y N 121 +DG N7 N Y N 122 +DG C5 C Y N 123 +DG C6 C N N 124 +DG O6 O N N 125 +DG N1 N N N 126 +DG C2 C N N 127 +DG N2 N N N 128 +DG N3 N N N 129 +DG C4 C Y N 130 +DG HOP3 H N N 131 +DG HOP2 H N N 132 +DG "H5'" H N N 133 +DG "H5''" H N N 134 +DG "H4'" H N N 135 +DG "H3'" H N N 136 +DG "HO3'" H N N 137 +DG "H2'" H N N 138 +DG "H2''" H N N 139 +DG "H1'" H N N 140 +DG H8 H N N 141 +DG H1 H N N 142 +DG H21 H N N 143 +DG H22 H N N 144 +GLN N N N N 145 +GLN CA C N S 146 +GLN C C N N 147 +GLN O O N N 148 +GLN CB C N N 149 +GLN CG C N N 150 +GLN CD C N N 151 +GLN OE1 O N N 152 +GLN NE2 N N N 153 +GLN OXT O N N 154 +GLN H H N N 155 +GLN H2 H N N 156 +GLN HA H N N 157 +GLN HB2 H N N 158 +GLN HB3 H N N 159 +GLN HG2 H N N 160 +GLN HG3 H N N 161 +GLN HE21 H N N 162 +GLN HE22 H N N 163 +GLN HXT H N N 164 +GLU N N N N 165 +GLU CA C N S 166 +GLU C C N N 167 +GLU O O N N 168 +GLU CB C N N 169 +GLU CG C N N 170 +GLU CD C N N 171 +GLU OE1 O N N 172 +GLU OE2 O N N 173 +GLU OXT O N N 174 +GLU H H N N 175 +GLU H2 H N N 176 +GLU HA H N N 177 +GLU HB2 H N N 178 +GLU HB3 H N N 179 +GLU HG2 H N N 180 +GLU HG3 H N N 181 +GLU HE2 H N N 182 +GLU HXT H N N 183 +GLY N N N N 184 +GLY CA C N N 185 +GLY C C N N 186 +GLY O O N N 187 +GLY OXT O N N 188 +GLY H H N N 189 +GLY H2 H N N 190 +GLY HA2 H N N 191 +GLY HA3 H N N 192 +GLY HXT H N N 193 +HIS N N N N 194 +HIS CA C N S 195 +HIS C C N N 196 +HIS O O N N 197 +HIS CB C N N 198 +HIS CG C Y N 199 +HIS ND1 N Y N 200 +HIS CD2 C Y N 201 +HIS CE1 C Y N 202 +HIS NE2 N Y N 203 +HIS OXT O N N 204 +HIS H H N N 205 +HIS H2 H N N 206 +HIS HA H N N 207 +HIS HB2 H N N 208 +HIS HB3 H N N 209 +HIS HD1 H N N 210 +HIS HD2 H N N 211 +HIS HE1 H N N 212 +HIS HE2 H N N 213 +HIS HXT H N N 214 +HOH O O N N 215 +HOH H1 H N N 216 +HOH H2 H N N 217 +ILE N N N N 218 +ILE CA C N S 219 +ILE C C N N 220 +ILE O O N N 221 +ILE CB C N S 222 +ILE CG1 C N N 223 +ILE CG2 C N N 224 +ILE CD1 C N N 225 +ILE OXT O N N 226 +ILE H H N N 227 +ILE H2 H N N 228 +ILE HA H N N 229 +ILE HB H N N 230 +ILE HG12 H N N 231 +ILE HG13 H N N 232 +ILE HG21 H N N 233 +ILE HG22 H N N 234 +ILE HG23 H N N 235 +ILE HD11 H N N 236 +ILE HD12 H N N 237 +ILE HD13 H N N 238 +ILE HXT H N N 239 +LEU N N N N 240 +LEU CA C N S 241 +LEU C C N N 242 +LEU O O N N 243 +LEU CB C N N 244 +LEU CG C N N 245 +LEU CD1 C N N 246 +LEU CD2 C N N 247 +LEU OXT O N N 248 +LEU H H N N 249 +LEU H2 H N N 250 +LEU HA H N N 251 +LEU HB2 H N N 252 +LEU HB3 H N N 253 +LEU HG H N N 254 +LEU HD11 H N N 255 +LEU HD12 H N N 256 +LEU HD13 H N N 257 +LEU HD21 H N N 258 +LEU HD22 H N N 259 +LEU HD23 H N N 260 +LEU HXT H N N 261 +LYS N N N N 262 +LYS CA C N S 263 +LYS C C N N 264 +LYS O O N N 265 +LYS CB C N N 266 +LYS CG C N N 267 +LYS CD C N N 268 +LYS CE C N N 269 +LYS NZ N N N 270 +LYS OXT O N N 271 +LYS H H N N 272 +LYS H2 H N N 273 +LYS HA H N N 274 +LYS HB2 H N N 275 +LYS HB3 H N N 276 +LYS HG2 H N N 277 +LYS HG3 H N N 278 +LYS HD2 H N N 279 +LYS HD3 H N N 280 +LYS HE2 H N N 281 +LYS HE3 H N N 282 +LYS HZ1 H N N 283 +LYS HZ2 H N N 284 +LYS HZ3 H N N 285 +LYS HXT H N N 286 +PHE N N N N 287 +PHE CA C N S 288 +PHE C C N N 289 +PHE O O N N 290 +PHE CB C N N 291 +PHE CG C Y N 292 +PHE CD1 C Y N 293 +PHE CD2 C Y N 294 +PHE CE1 C Y N 295 +PHE CE2 C Y N 296 +PHE CZ C Y N 297 +PHE OXT O N N 298 +PHE H H N N 299 +PHE H2 H N N 300 +PHE HA H N N 301 +PHE HB2 H N N 302 +PHE HB3 H N N 303 +PHE HD1 H N N 304 +PHE HD2 H N N 305 +PHE HE1 H N N 306 +PHE HE2 H N N 307 +PHE HZ H N N 308 +PHE HXT H N N 309 +PRO N N N N 310 +PRO CA C N S 311 +PRO C C N N 312 +PRO O O N N 313 +PRO CB C N N 314 +PRO CG C N N 315 +PRO CD C N N 316 +PRO OXT O N N 317 +PRO H H N N 318 +PRO HA H N N 319 +PRO HB2 H N N 320 +PRO HB3 H N N 321 +PRO HG2 H N N 322 +PRO HG3 H N N 323 +PRO HD2 H N N 324 +PRO HD3 H N N 325 +PRO HXT H N N 326 +SER N N N N 327 +SER CA C N S 328 +SER C C N N 329 +SER O O N N 330 +SER CB C N N 331 +SER OG O N N 332 +SER OXT O N N 333 +SER H H N N 334 +SER H2 H N N 335 +SER HA H N N 336 +SER HB2 H N N 337 +SER HB3 H N N 338 +SER HG H N N 339 +SER HXT H N N 340 +SO4 S S N N 341 +SO4 O1 O N N 342 +SO4 O2 O N N 343 +SO4 O3 O N N 344 +SO4 O4 O N N 345 +THR N N N N 346 +THR CA C N S 347 +THR C C N N 348 +THR O O N N 349 +THR CB C N R 350 +THR OG1 O N N 351 +THR CG2 C N N 352 +THR OXT O N N 353 +THR H H N N 354 +THR H2 H N N 355 +THR HA H N N 356 +THR HB H N N 357 +THR HG1 H N N 358 +THR HG21 H N N 359 +THR HG22 H N N 360 +THR HG23 H N N 361 +THR HXT H N N 362 +TRP N N N N 363 +TRP CA C N S 364 +TRP C C N N 365 +TRP O O N N 366 +TRP CB C N N 367 +TRP CG C Y N 368 +TRP CD1 C Y N 369 +TRP CD2 C Y N 370 +TRP NE1 N Y N 371 +TRP CE2 C Y N 372 +TRP CE3 C Y N 373 +TRP CZ2 C Y N 374 +TRP CZ3 C Y N 375 +TRP CH2 C Y N 376 +TRP OXT O N N 377 +TRP H H N N 378 +TRP H2 H N N 379 +TRP HA H N N 380 +TRP HB2 H N N 381 +TRP HB3 H N N 382 +TRP HD1 H N N 383 +TRP HE1 H N N 384 +TRP HE3 H N N 385 +TRP HZ2 H N N 386 +TRP HZ3 H N N 387 +TRP HH2 H N N 388 +TRP HXT H N N 389 +TYR N N N N 390 +TYR CA C N S 391 +TYR C C N N 392 +TYR O O N N 393 +TYR CB C N N 394 +TYR CG C Y N 395 +TYR CD1 C Y N 396 +TYR CD2 C Y N 397 +TYR CE1 C Y N 398 +TYR CE2 C Y N 399 +TYR CZ C Y N 400 +TYR OH O N N 401 +TYR OXT O N N 402 +TYR H H N N 403 +TYR H2 H N N 404 +TYR HA H N N 405 +TYR HB2 H N N 406 +TYR HB3 H N N 407 +TYR HD1 H N N 408 +TYR HD2 H N N 409 +TYR HE1 H N N 410 +TYR HE2 H N N 411 +TYR HH H N N 412 +TYR HXT H N N 413 +VAL N N N N 414 +VAL CA C N S 415 +VAL C C N N 416 +VAL O O N N 417 +VAL CB C N N 418 +VAL CG1 C N N 419 +VAL CG2 C N N 420 +VAL OXT O N N 421 +VAL H H N N 422 +VAL H2 H N N 423 +VAL HA H N N 424 +VAL HB H N N 425 +VAL HG11 H N N 426 +VAL HG12 H N N 427 +VAL HG13 H N N 428 +VAL HG21 H N N 429 +VAL HG22 H N N 430 +VAL HG23 H N N 431 +VAL HXT H N N 432 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +DC OP3 P sing N N 70 +DC OP3 HOP3 sing N N 71 +DC P OP1 doub N N 72 +DC P OP2 sing N N 73 +DC P "O5'" sing N N 74 +DC OP2 HOP2 sing N N 75 +DC "O5'" "C5'" sing N N 76 +DC "C5'" "C4'" sing N N 77 +DC "C5'" "H5'" sing N N 78 +DC "C5'" "H5''" sing N N 79 +DC "C4'" "O4'" sing N N 80 +DC "C4'" "C3'" sing N N 81 +DC "C4'" "H4'" sing N N 82 +DC "O4'" "C1'" sing N N 83 +DC "C3'" "O3'" sing N N 84 +DC "C3'" "C2'" sing N N 85 +DC "C3'" "H3'" sing N N 86 +DC "O3'" "HO3'" sing N N 87 +DC "C2'" "C1'" sing N N 88 +DC "C2'" "H2'" sing N N 89 +DC "C2'" "H2''" sing N N 90 +DC "C1'" N1 sing N N 91 +DC "C1'" "H1'" sing N N 92 +DC N1 C2 sing N N 93 +DC N1 C6 sing N N 94 +DC C2 O2 doub N N 95 +DC C2 N3 sing N N 96 +DC N3 C4 doub N N 97 +DC C4 N4 sing N N 98 +DC C4 C5 sing N N 99 +DC N4 H41 sing N N 100 +DC N4 H42 sing N N 101 +DC C5 C6 doub N N 102 +DC C5 H5 sing N N 103 +DC C6 H6 sing N N 104 +DG OP3 P sing N N 105 +DG OP3 HOP3 sing N N 106 +DG P OP1 doub N N 107 +DG P OP2 sing N N 108 +DG P "O5'" sing N N 109 +DG OP2 HOP2 sing N N 110 +DG "O5'" "C5'" sing N N 111 +DG "C5'" "C4'" sing N N 112 +DG "C5'" "H5'" sing N N 113 +DG "C5'" "H5''" sing N N 114 +DG "C4'" "O4'" sing N N 115 +DG "C4'" "C3'" sing N N 116 +DG "C4'" "H4'" sing N N 117 +DG "O4'" "C1'" sing N N 118 +DG "C3'" "O3'" sing N N 119 +DG "C3'" "C2'" sing N N 120 +DG "C3'" "H3'" sing N N 121 +DG "O3'" "HO3'" sing N N 122 +DG "C2'" "C1'" sing N N 123 +DG "C2'" "H2'" sing N N 124 +DG "C2'" "H2''" sing N N 125 +DG "C1'" N9 sing N N 126 +DG "C1'" "H1'" sing N N 127 +DG N9 C8 sing Y N 128 +DG N9 C4 sing Y N 129 +DG C8 N7 doub Y N 130 +DG C8 H8 sing N N 131 +DG N7 C5 sing Y N 132 +DG C5 C6 sing N N 133 +DG C5 C4 doub Y N 134 +DG C6 O6 doub N N 135 +DG C6 N1 sing N N 136 +DG N1 C2 sing N N 137 +DG N1 H1 sing N N 138 +DG C2 N2 sing N N 139 +DG C2 N3 doub N N 140 +DG N2 H21 sing N N 141 +DG N2 H22 sing N N 142 +DG N3 C4 sing N N 143 +GLN N CA sing N N 144 +GLN N H sing N N 145 +GLN N H2 sing N N 146 +GLN CA C sing N N 147 +GLN CA CB sing N N 148 +GLN CA HA sing N N 149 +GLN C O doub N N 150 +GLN C OXT sing N N 151 +GLN CB CG sing N N 152 +GLN CB HB2 sing N N 153 +GLN CB HB3 sing N N 154 +GLN CG CD sing N N 155 +GLN CG HG2 sing N N 156 +GLN CG HG3 sing N N 157 +GLN CD OE1 doub N N 158 +GLN CD NE2 sing N N 159 +GLN NE2 HE21 sing N N 160 +GLN NE2 HE22 sing N N 161 +GLN OXT HXT sing N N 162 +GLU N CA sing N N 163 +GLU N H sing N N 164 +GLU N H2 sing N N 165 +GLU CA C sing N N 166 +GLU CA CB sing N N 167 +GLU CA HA sing N N 168 +GLU C O doub N N 169 +GLU C OXT sing N N 170 +GLU CB CG sing N N 171 +GLU CB HB2 sing N N 172 +GLU CB HB3 sing N N 173 +GLU CG CD sing N N 174 +GLU CG HG2 sing N N 175 +GLU CG HG3 sing N N 176 +GLU CD OE1 doub N N 177 +GLU CD OE2 sing N N 178 +GLU OE2 HE2 sing N N 179 +GLU OXT HXT sing N N 180 +GLY N CA sing N N 181 +GLY N H sing N N 182 +GLY N H2 sing N N 183 +GLY CA C sing N N 184 +GLY CA HA2 sing N N 185 +GLY CA HA3 sing N N 186 +GLY C O doub N N 187 +GLY C OXT sing N N 188 +GLY OXT HXT sing N N 189 +HIS N CA sing N N 190 +HIS N H sing N N 191 +HIS N H2 sing N N 192 +HIS CA C sing N N 193 +HIS CA CB sing N N 194 +HIS CA HA sing N N 195 +HIS C O doub N N 196 +HIS C OXT sing N N 197 +HIS CB CG sing N N 198 +HIS CB HB2 sing N N 199 +HIS CB HB3 sing N N 200 +HIS CG ND1 sing Y N 201 +HIS CG CD2 doub Y N 202 +HIS ND1 CE1 doub Y N 203 +HIS ND1 HD1 sing N N 204 +HIS CD2 NE2 sing Y N 205 +HIS CD2 HD2 sing N N 206 +HIS CE1 NE2 sing Y N 207 +HIS CE1 HE1 sing N N 208 +HIS NE2 HE2 sing N N 209 +HIS OXT HXT sing N N 210 +HOH O H1 sing N N 211 +HOH O H2 sing N N 212 +ILE N CA sing N N 213 +ILE N H sing N N 214 +ILE N H2 sing N N 215 +ILE CA C sing N N 216 +ILE CA CB sing N N 217 +ILE CA HA sing N N 218 +ILE C O doub N N 219 +ILE C OXT sing N N 220 +ILE CB CG1 sing N N 221 +ILE CB CG2 sing N N 222 +ILE CB HB sing N N 223 +ILE CG1 CD1 sing N N 224 +ILE CG1 HG12 sing N N 225 +ILE CG1 HG13 sing N N 226 +ILE CG2 HG21 sing N N 227 +ILE CG2 HG22 sing N N 228 +ILE CG2 HG23 sing N N 229 +ILE CD1 HD11 sing N N 230 +ILE CD1 HD12 sing N N 231 +ILE CD1 HD13 sing N N 232 +ILE OXT HXT sing N N 233 +LEU N CA sing N N 234 +LEU N H sing N N 235 +LEU N H2 sing N N 236 +LEU CA C sing N N 237 +LEU CA CB sing N N 238 +LEU CA HA sing N N 239 +LEU C O doub N N 240 +LEU C OXT sing N N 241 +LEU CB CG sing N N 242 +LEU CB HB2 sing N N 243 +LEU CB HB3 sing N N 244 +LEU CG CD1 sing N N 245 +LEU CG CD2 sing N N 246 +LEU CG HG sing N N 247 +LEU CD1 HD11 sing N N 248 +LEU CD1 HD12 sing N N 249 +LEU CD1 HD13 sing N N 250 +LEU CD2 HD21 sing N N 251 +LEU CD2 HD22 sing N N 252 +LEU CD2 HD23 sing N N 253 +LEU OXT HXT sing N N 254 +LYS N CA sing N N 255 +LYS N H sing N N 256 +LYS N H2 sing N N 257 +LYS CA C sing N N 258 +LYS CA CB sing N N 259 +LYS CA HA sing N N 260 +LYS C O doub N N 261 +LYS C OXT sing N N 262 +LYS CB CG sing N N 263 +LYS CB HB2 sing N N 264 +LYS CB HB3 sing N N 265 +LYS CG CD sing N N 266 +LYS CG HG2 sing N N 267 +LYS CG HG3 sing N N 268 +LYS CD CE sing N N 269 +LYS CD HD2 sing N N 270 +LYS CD HD3 sing N N 271 +LYS CE NZ sing N N 272 +LYS CE HE2 sing N N 273 +LYS CE HE3 sing N N 274 +LYS NZ HZ1 sing N N 275 +LYS NZ HZ2 sing N N 276 +LYS NZ HZ3 sing N N 277 +LYS OXT HXT sing N N 278 +PHE N CA sing N N 279 +PHE N H sing N N 280 +PHE N H2 sing N N 281 +PHE CA C sing N N 282 +PHE CA CB sing N N 283 +PHE CA HA sing N N 284 +PHE C O doub N N 285 +PHE C OXT sing N N 286 +PHE CB CG sing N N 287 +PHE CB HB2 sing N N 288 +PHE CB HB3 sing N N 289 +PHE CG CD1 doub Y N 290 +PHE CG CD2 sing Y N 291 +PHE CD1 CE1 sing Y N 292 +PHE CD1 HD1 sing N N 293 +PHE CD2 CE2 doub Y N 294 +PHE CD2 HD2 sing N N 295 +PHE CE1 CZ doub Y N 296 +PHE CE1 HE1 sing N N 297 +PHE CE2 CZ sing Y N 298 +PHE CE2 HE2 sing N N 299 +PHE CZ HZ sing N N 300 +PHE OXT HXT sing N N 301 +PRO N CA sing N N 302 +PRO N CD sing N N 303 +PRO N H sing N N 304 +PRO CA C sing N N 305 +PRO CA CB sing N N 306 +PRO CA HA sing N N 307 +PRO C O doub N N 308 +PRO C OXT sing N N 309 +PRO CB CG sing N N 310 +PRO CB HB2 sing N N 311 +PRO CB HB3 sing N N 312 +PRO CG CD sing N N 313 +PRO CG HG2 sing N N 314 +PRO CG HG3 sing N N 315 +PRO CD HD2 sing N N 316 +PRO CD HD3 sing N N 317 +PRO OXT HXT sing N N 318 +SER N CA sing N N 319 +SER N H sing N N 320 +SER N H2 sing N N 321 +SER CA C sing N N 322 +SER CA CB sing N N 323 +SER CA HA sing N N 324 +SER C O doub N N 325 +SER C OXT sing N N 326 +SER CB OG sing N N 327 +SER CB HB2 sing N N 328 +SER CB HB3 sing N N 329 +SER OG HG sing N N 330 +SER OXT HXT sing N N 331 +SO4 S O1 doub N N 332 +SO4 S O2 doub N N 333 +SO4 S O3 sing N N 334 +SO4 S O4 sing N N 335 +THR N CA sing N N 336 +THR N H sing N N 337 +THR N H2 sing N N 338 +THR CA C sing N N 339 +THR CA CB sing N N 340 +THR CA HA sing N N 341 +THR C O doub N N 342 +THR C OXT sing N N 343 +THR CB OG1 sing N N 344 +THR CB CG2 sing N N 345 +THR CB HB sing N N 346 +THR OG1 HG1 sing N N 347 +THR CG2 HG21 sing N N 348 +THR CG2 HG22 sing N N 349 +THR CG2 HG23 sing N N 350 +THR OXT HXT sing N N 351 +TRP N CA sing N N 352 +TRP N H sing N N 353 +TRP N H2 sing N N 354 +TRP CA C sing N N 355 +TRP CA CB sing N N 356 +TRP CA HA sing N N 357 +TRP C O doub N N 358 +TRP C OXT sing N N 359 +TRP CB CG sing N N 360 +TRP CB HB2 sing N N 361 +TRP CB HB3 sing N N 362 +TRP CG CD1 doub Y N 363 +TRP CG CD2 sing Y N 364 +TRP CD1 NE1 sing Y N 365 +TRP CD1 HD1 sing N N 366 +TRP CD2 CE2 doub Y N 367 +TRP CD2 CE3 sing Y N 368 +TRP NE1 CE2 sing Y N 369 +TRP NE1 HE1 sing N N 370 +TRP CE2 CZ2 sing Y N 371 +TRP CE3 CZ3 doub Y N 372 +TRP CE3 HE3 sing N N 373 +TRP CZ2 CH2 doub Y N 374 +TRP CZ2 HZ2 sing N N 375 +TRP CZ3 CH2 sing Y N 376 +TRP CZ3 HZ3 sing N N 377 +TRP CH2 HH2 sing N N 378 +TRP OXT HXT sing N N 379 +TYR N CA sing N N 380 +TYR N H sing N N 381 +TYR N H2 sing N N 382 +TYR CA C sing N N 383 +TYR CA CB sing N N 384 +TYR CA HA sing N N 385 +TYR C O doub N N 386 +TYR C OXT sing N N 387 +TYR CB CG sing N N 388 +TYR CB HB2 sing N N 389 +TYR CB HB3 sing N N 390 +TYR CG CD1 doub Y N 391 +TYR CG CD2 sing Y N 392 +TYR CD1 CE1 sing Y N 393 +TYR CD1 HD1 sing N N 394 +TYR CD2 CE2 doub Y N 395 +TYR CD2 HD2 sing N N 396 +TYR CE1 CZ doub Y N 397 +TYR CE1 HE1 sing N N 398 +TYR CE2 CZ sing Y N 399 +TYR CE2 HE2 sing N N 400 +TYR CZ OH sing N N 401 +TYR OH HH sing N N 402 +TYR OXT HXT sing N N 403 +VAL N CA sing N N 404 +VAL N H sing N N 405 +VAL N H2 sing N N 406 +VAL CA C sing N N 407 +VAL CA CB sing N N 408 +VAL CA HA sing N N 409 +VAL C O doub N N 410 +VAL C OXT sing N N 411 +VAL CB CG1 sing N N 412 +VAL CB CG2 sing N N 413 +VAL CB HB sing N N 414 +VAL CG1 HG11 sing N N 415 +VAL CG1 HG12 sing N N 416 +VAL CG1 HG13 sing N N 417 +VAL CG2 HG21 sing N N 418 +VAL CG2 HG22 sing N N 419 +VAL CG2 HG23 sing N N 420 +VAL OXT HXT sing N N 421 +# +_atom_sites.entry_id 1RNB +_atom_sites.fract_transf_matrix[1][1] 0.017250 +_atom_sites.fract_transf_matrix[1][2] 0.009960 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.019919 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.011714 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +_atom_sites_footnote.id 1 +_atom_sites_footnote.text 'THE SIDE CHAINS OF RESIDUES 2, 59, 60, AND 62 HAVE NO DENSITY.' +# +loop_ +_atom_type.symbol +C +N +O +P +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 O "O5'" . DG A 1 1 ? 33.851 21.167 73.726 1.00 21.99 ? 111 DG C "O5'" 1 +ATOM 2 C "C5'" . DG A 1 1 ? 34.860 20.747 74.606 1.00 21.00 ? 111 DG C "C5'" 1 +ATOM 3 C "C4'" . DG A 1 1 ? 36.193 20.785 73.898 1.00 21.32 ? 111 DG C "C4'" 1 +ATOM 4 O "O4'" . DG A 1 1 ? 36.352 22.005 73.214 1.00 21.02 ? 111 DG C "O4'" 1 +ATOM 5 C "C3'" . DG A 1 1 ? 37.358 20.904 74.936 1.00 22.32 ? 111 DG C "C3'" 1 +ATOM 6 O "O3'" . DG A 1 1 ? 38.456 20.129 74.423 1.00 22.68 ? 111 DG C "O3'" 1 +ATOM 7 C "C2'" . DG A 1 1 ? 37.614 22.403 75.058 1.00 21.47 ? 111 DG C "C2'" 1 +ATOM 8 C "C1'" . DG A 1 1 ? 37.468 22.758 73.565 1.00 21.65 ? 111 DG C "C1'" 1 +ATOM 9 N N9 . DG A 1 1 ? 37.119 24.204 73.404 1.00 22.39 ? 111 DG C N9 1 +ATOM 10 C C8 . DG A 1 1 ? 37.438 24.984 72.324 1.00 21.36 ? 111 DG C C8 1 +ATOM 11 N N7 . DG A 1 1 ? 37.056 26.225 72.499 1.00 22.20 ? 111 DG C N7 1 +ATOM 12 C C5 . DG A 1 1 ? 36.526 26.259 73.746 1.00 22.88 ? 111 DG C C5 1 +ATOM 13 C C6 . DG A 1 1 ? 35.949 27.339 74.467 1.00 23.85 ? 111 DG C C6 1 +ATOM 14 O O6 . DG A 1 1 ? 35.809 28.526 74.068 1.00 25.48 ? 111 DG C O6 1 +ATOM 15 N N1 . DG A 1 1 ? 35.484 26.998 75.731 1.00 23.74 ? 111 DG C N1 1 +ATOM 16 C C2 . DG A 1 1 ? 35.586 25.780 76.287 1.00 23.28 ? 111 DG C C2 1 +ATOM 17 N N2 . DG A 1 1 ? 35.074 25.613 77.542 1.00 22.64 ? 111 DG C N2 1 +ATOM 18 N N3 . DG A 1 1 ? 36.106 24.755 75.594 1.00 23.57 ? 111 DG C N3 1 +ATOM 19 C C4 . DG A 1 1 ? 36.551 25.068 74.347 1.00 22.90 ? 111 DG C C4 1 +ATOM 20 P P . DC A 1 2 ? 38.689 18.619 74.697 1.00 24.92 ? 112 DC C P 1 +ATOM 21 O OP1 . DC A 1 2 ? 39.819 18.292 73.701 1.00 24.90 ? 112 DC C OP1 1 +ATOM 22 O OP2 . DC A 1 2 ? 37.612 17.633 74.798 1.00 24.12 ? 112 DC C OP2 1 +ATOM 23 O "O5'" . DC A 1 2 ? 39.408 18.543 76.213 1.00 25.74 ? 112 DC C "O5'" 1 +ATOM 24 C "C5'" . DC A 1 2 ? 40.501 19.443 76.478 1.00 26.61 ? 112 DC C "C5'" 1 +ATOM 25 C "C4'" . DC A 1 2 ? 40.240 20.129 77.785 1.00 27.17 ? 112 DC C "C4'" 1 +ATOM 26 O "O4'" . DC A 1 2 ? 39.414 21.253 77.840 1.00 26.80 ? 112 DC C "O4'" 1 +ATOM 27 C "C3'" . DC A 1 2 ? 39.907 19.251 78.934 1.00 27.76 ? 112 DC C "C3'" 1 +ATOM 28 O "O3'" . DC A 1 2 ? 41.013 18.587 79.549 1.00 28.84 ? 112 DC C "O3'" 1 +ATOM 29 C "C2'" . DC A 1 2 ? 39.093 20.116 79.885 1.00 27.07 ? 112 DC C "C2'" 1 +ATOM 30 C "C1'" . DC A 1 2 ? 38.740 21.350 79.116 1.00 25.78 ? 112 DC C "C1'" 1 +ATOM 31 N N1 . DC A 1 2 ? 37.294 21.411 78.904 1.00 24.62 ? 112 DC C N1 1 +ATOM 32 C C2 . DC A 1 2 ? 36.751 22.626 79.044 1.00 25.15 ? 112 DC C C2 1 +ATOM 33 O O2 . DC A 1 2 ? 37.560 23.511 79.377 1.00 27.35 ? 112 DC C O2 1 +ATOM 34 N N3 . DC A 1 2 ? 35.472 22.916 78.848 1.00 24.24 ? 112 DC C N3 1 +ATOM 35 C C4 . DC A 1 2 ? 34.716 21.892 78.531 1.00 23.77 ? 112 DC C C4 1 +ATOM 36 N N4 . DC A 1 2 ? 33.408 22.189 78.337 1.00 22.60 ? 112 DC C N4 1 +ATOM 37 C C5 . DC A 1 2 ? 35.214 20.605 78.363 1.00 23.79 ? 112 DC C C5 1 +ATOM 38 C C6 . DC A 1 2 ? 36.533 20.362 78.555 1.00 24.05 ? 112 DC C C6 1 +ATOM 39 N N . GLN B 2 2 ? 38.025 10.823 51.635 1.00 48.52 ? 2 GLN A N 1 +ATOM 40 C CA . GLN B 2 2 ? 38.157 10.128 52.933 1.00 47.92 ? 2 GLN A CA 1 +ATOM 41 C C . GLN B 2 2 ? 37.971 11.013 54.165 1.00 46.56 ? 2 GLN A C 1 +ATOM 42 O O . GLN B 2 2 ? 37.307 10.480 55.116 1.00 47.96 ? 2 GLN A O 1 +ATOM 43 C CB . GLN B 2 2 ? 39.437 9.272 52.991 1.00 48.66 ? 2 GLN A CB 1 +ATOM 44 N N . VAL B 2 3 ? 38.510 12.230 54.232 1.00 43.80 ? 3 VAL A N 1 +ATOM 45 C CA . VAL B 2 3 ? 38.214 13.010 55.440 1.00 41.26 ? 3 VAL A CA 1 +ATOM 46 C C . VAL B 2 3 ? 37.381 14.224 55.006 1.00 39.50 ? 3 VAL A C 1 +ATOM 47 O O . VAL B 2 3 ? 37.888 15.140 54.333 1.00 39.84 ? 3 VAL A O 1 +ATOM 48 C CB . VAL B 2 3 ? 39.388 13.387 56.352 1.00 41.27 ? 3 VAL A CB 1 +ATOM 49 C CG1 . VAL B 2 3 ? 39.137 14.627 57.245 1.00 40.70 ? 3 VAL A CG1 1 +ATOM 50 C CG2 . VAL B 2 3 ? 39.625 12.264 57.344 1.00 41.20 ? 3 VAL A CG2 1 +ATOM 51 N N . ILE B 2 4 ? 36.126 14.209 55.422 1.00 37.06 ? 4 ILE A N 1 +ATOM 52 C CA . ILE B 2 4 ? 35.203 15.341 55.148 1.00 34.76 ? 4 ILE A CA 1 +ATOM 53 C C . ILE B 2 4 ? 35.036 15.945 56.566 1.00 33.72 ? 4 ILE A C 1 +ATOM 54 O O . ILE B 2 4 ? 34.402 15.349 57.416 1.00 33.15 ? 4 ILE A O 1 +ATOM 55 C CB . ILE B 2 4 ? 33.888 14.850 54.500 1.00 33.89 ? 4 ILE A CB 1 +ATOM 56 C CG1 . ILE B 2 4 ? 34.199 13.897 53.322 1.00 34.22 ? 4 ILE A CG1 1 +ATOM 57 C CG2 . ILE B 2 4 ? 32.909 15.976 54.215 1.00 33.23 ? 4 ILE A CG2 1 +ATOM 58 C CD1 . ILE B 2 4 ? 33.041 12.927 52.951 1.00 33.94 ? 4 ILE A CD1 1 +ATOM 59 N N . ASN B 2 5 ? 35.620 17.094 56.793 1.00 32.97 ? 5 ASN A N 1 +ATOM 60 C CA . ASN B 2 5 ? 35.647 17.777 58.064 1.00 31.83 ? 5 ASN A CA 1 +ATOM 61 C C . ASN B 2 5 ? 35.569 19.271 57.969 1.00 30.86 ? 5 ASN A C 1 +ATOM 62 O O . ASN B 2 5 ? 35.939 19.921 58.956 1.00 31.36 ? 5 ASN A O 1 +ATOM 63 C CB . ASN B 2 5 ? 36.843 17.226 58.851 1.00 32.40 ? 5 ASN A CB 1 +ATOM 64 C CG . ASN B 2 5 ? 38.155 17.880 58.452 1.00 32.93 ? 5 ASN A CG 1 +ATOM 65 O OD1 . ASN B 2 5 ? 38.355 18.440 57.374 1.00 32.99 ? 5 ASN A OD1 1 +ATOM 66 N ND2 . ASN B 2 5 ? 39.151 17.910 59.341 1.00 33.30 ? 5 ASN A ND2 1 +ATOM 67 N N . THR B 2 6 ? 35.074 19.860 56.919 1.00 30.51 ? 6 THR A N 1 +ATOM 68 C CA . THR B 2 6 ? 34.873 21.313 56.784 1.00 30.29 ? 6 THR A CA 1 +ATOM 69 C C . THR B 2 6 ? 33.358 21.575 56.930 1.00 30.10 ? 6 THR A C 1 +ATOM 70 O O . THR B 2 6 ? 32.498 20.654 56.767 1.00 30.22 ? 6 THR A O 1 +ATOM 71 C CB . THR B 2 6 ? 35.443 21.890 55.421 1.00 31.11 ? 6 THR A CB 1 +ATOM 72 O OG1 . THR B 2 6 ? 34.859 21.012 54.360 1.00 31.73 ? 6 THR A OG1 1 +ATOM 73 C CG2 . THR B 2 6 ? 36.975 21.675 55.377 1.00 31.35 ? 6 THR A CG2 1 +ATOM 74 N N . PHE B 2 7 ? 32.978 22.800 57.183 1.00 29.14 ? 7 PHE A N 1 +ATOM 75 C CA . PHE B 2 7 ? 31.575 23.113 57.286 1.00 30.57 ? 7 PHE A CA 1 +ATOM 76 C C . PHE B 2 7 ? 30.866 22.877 55.947 1.00 31.77 ? 7 PHE A C 1 +ATOM 77 O O . PHE B 2 7 ? 29.706 22.430 56.025 1.00 32.30 ? 7 PHE A O 1 +ATOM 78 C CB . PHE B 2 7 ? 31.283 24.516 57.791 1.00 30.52 ? 7 PHE A CB 1 +ATOM 79 C CG . PHE B 2 7 ? 31.737 24.969 59.133 1.00 30.44 ? 7 PHE A CG 1 +ATOM 80 C CD1 . PHE B 2 7 ? 31.051 24.528 60.287 1.00 30.02 ? 7 PHE A CD1 1 +ATOM 81 C CD2 . PHE B 2 7 ? 32.848 25.807 59.265 1.00 30.55 ? 7 PHE A CD2 1 +ATOM 82 C CE1 . PHE B 2 7 ? 31.505 24.952 61.538 1.00 28.99 ? 7 PHE A CE1 1 +ATOM 83 C CE2 . PHE B 2 7 ? 33.280 26.248 60.520 1.00 29.75 ? 7 PHE A CE2 1 +ATOM 84 C CZ . PHE B 2 7 ? 32.606 25.805 61.639 1.00 28.98 ? 7 PHE A CZ 1 +ATOM 85 N N . ASP B 2 8 ? 31.422 23.176 54.779 1.00 33.10 ? 8 ASP A N 1 +ATOM 86 C CA . ASP B 2 8 ? 30.574 22.938 53.584 1.00 34.38 ? 8 ASP A CA 1 +ATOM 87 C C . ASP B 2 8 ? 30.505 21.451 53.262 1.00 32.33 ? 8 ASP A C 1 +ATOM 88 O O . ASP B 2 8 ? 29.440 20.912 52.861 1.00 32.02 ? 8 ASP A O 1 +ATOM 89 C CB . ASP B 2 8 ? 30.970 23.861 52.447 1.00 38.81 ? 8 ASP A CB 1 +ATOM 90 C CG . ASP B 2 8 ? 30.867 25.359 52.695 1.00 42.90 ? 8 ASP A CG 1 +ATOM 91 O OD1 . ASP B 2 8 ? 29.981 25.866 53.471 1.00 44.64 ? 8 ASP A OD1 1 +ATOM 92 O OD2 . ASP B 2 8 ? 31.699 26.159 52.129 1.00 45.14 ? 8 ASP A OD2 1 +ATOM 93 N N . GLY B 2 9 ? 31.593 20.732 53.461 1.00 29.93 ? 9 GLY A N 1 +ATOM 94 C CA . GLY B 2 9 ? 31.674 19.295 53.124 1.00 27.95 ? 9 GLY A CA 1 +ATOM 95 C C . GLY B 2 9 ? 30.761 18.400 53.934 1.00 26.67 ? 9 GLY A C 1 +ATOM 96 O O . GLY B 2 9 ? 30.100 17.481 53.461 1.00 25.09 ? 9 GLY A O 1 +ATOM 97 N N . VAL B 2 10 ? 30.750 18.789 55.214 1.00 25.81 ? 10 VAL A N 1 +ATOM 98 C CA . VAL B 2 10 ? 29.956 18.050 56.217 1.00 23.99 ? 10 VAL A CA 1 +ATOM 99 C C . VAL B 2 10 ? 28.496 18.423 56.045 1.00 24.26 ? 10 VAL A C 1 +ATOM 100 O O . VAL B 2 10 ? 27.700 17.487 56.055 1.00 23.93 ? 10 VAL A O 1 +ATOM 101 C CB . VAL B 2 10 ? 30.625 18.174 57.607 1.00 22.60 ? 10 VAL A CB 1 +ATOM 102 C CG1 . VAL B 2 10 ? 29.611 17.549 58.595 1.00 22.94 ? 10 VAL A CG1 1 +ATOM 103 C CG2 . VAL B 2 10 ? 31.969 17.472 57.673 1.00 21.02 ? 10 VAL A CG2 1 +ATOM 104 N N . ALA B 2 11 ? 28.171 19.685 55.893 1.00 25.56 ? 11 ALA A N 1 +ATOM 105 C CA . ALA B 2 11 ? 26.837 20.260 55.715 1.00 26.24 ? 11 ALA A CA 1 +ATOM 106 C C . ALA B 2 11 ? 26.192 19.432 54.600 1.00 27.92 ? 11 ALA A C 1 +ATOM 107 O O . ALA B 2 11 ? 25.085 18.862 54.574 1.00 27.89 ? 11 ALA A O 1 +ATOM 108 C CB . ALA B 2 11 ? 26.932 21.754 55.467 1.00 25.01 ? 11 ALA A CB 1 +ATOM 109 N N . ASP B 2 12 ? 27.041 19.385 53.570 1.00 29.93 ? 12 ASP A N 1 +ATOM 110 C CA . ASP B 2 12 ? 26.856 18.668 52.321 1.00 30.41 ? 12 ASP A CA 1 +ATOM 111 C C . ASP B 2 12 ? 26.343 17.256 52.402 1.00 28.13 ? 12 ASP A C 1 +ATOM 112 O O . ASP B 2 12 ? 25.318 16.751 51.986 1.00 28.32 ? 12 ASP A O 1 +ATOM 113 C CB . ASP B 2 12 ? 28.351 18.416 51.845 1.00 35.25 ? 12 ASP A CB 1 +ATOM 114 C CG . ASP B 2 12 ? 27.948 18.638 50.368 1.00 39.39 ? 12 ASP A CG 1 +ATOM 115 O OD1 . ASP B 2 12 ? 27.585 19.840 50.240 1.00 41.47 ? 12 ASP A OD1 1 +ATOM 116 O OD2 . ASP B 2 12 ? 27.901 17.629 49.622 1.00 41.83 ? 12 ASP A OD2 1 +ATOM 117 N N . TYR B 2 13 ? 27.249 16.504 52.985 1.00 26.24 ? 13 TYR A N 1 +ATOM 118 C CA . TYR B 2 13 ? 27.152 15.092 53.295 1.00 26.00 ? 13 TYR A CA 1 +ATOM 119 C C . TYR B 2 13 ? 25.887 14.816 54.107 1.00 27.09 ? 13 TYR A C 1 +ATOM 120 O O . TYR B 2 13 ? 25.105 13.873 53.750 1.00 27.56 ? 13 TYR A O 1 +ATOM 121 C CB . TYR B 2 13 ? 28.473 14.618 53.949 1.00 24.61 ? 13 TYR A CB 1 +ATOM 122 C CG . TYR B 2 13 ? 28.686 13.129 53.867 1.00 23.65 ? 13 TYR A CG 1 +ATOM 123 C CD1 . TYR B 2 13 ? 27.977 12.301 54.719 1.00 23.33 ? 13 TYR A CD1 1 +ATOM 124 C CD2 . TYR B 2 13 ? 29.542 12.559 52.935 1.00 23.13 ? 13 TYR A CD2 1 +ATOM 125 C CE1 . TYR B 2 13 ? 28.111 10.914 54.643 1.00 23.89 ? 13 TYR A CE1 1 +ATOM 126 C CE2 . TYR B 2 13 ? 29.674 11.189 52.871 1.00 23.29 ? 13 TYR A CE2 1 +ATOM 127 C CZ . TYR B 2 13 ? 28.967 10.377 53.712 1.00 23.38 ? 13 TYR A CZ 1 +ATOM 128 O OH . TYR B 2 13 ? 29.028 9.013 53.696 1.00 25.02 ? 13 TYR A OH 1 +ATOM 129 N N . LEU B 2 14 ? 25.672 15.630 55.146 1.00 27.09 ? 14 LEU A N 1 +ATOM 130 C CA . LEU B 2 14 ? 24.534 15.475 56.056 1.00 27.28 ? 14 LEU A CA 1 +ATOM 131 C C . LEU B 2 14 ? 23.235 15.606 55.277 1.00 27.67 ? 14 LEU A C 1 +ATOM 132 O O . LEU B 2 14 ? 22.385 14.721 55.418 1.00 28.17 ? 14 LEU A O 1 +ATOM 133 C CB . LEU B 2 14 ? 24.517 16.537 57.194 1.00 26.57 ? 14 LEU A CB 1 +ATOM 134 C CG . LEU B 2 14 ? 25.427 16.354 58.403 1.00 26.05 ? 14 LEU A CG 1 +ATOM 135 C CD1 . LEU B 2 14 ? 25.629 17.572 59.249 1.00 24.71 ? 14 LEU A CD1 1 +ATOM 136 C CD2 . LEU B 2 14 ? 25.005 15.087 59.118 1.00 25.25 ? 14 LEU A CD2 1 +ATOM 137 N N . GLN B 2 15 ? 23.194 16.708 54.561 1.00 29.44 ? 15 GLN A N 1 +ATOM 138 C CA . GLN B 2 15 ? 21.982 17.018 53.735 1.00 31.45 ? 15 GLN A CA 1 +ATOM 139 C C . GLN B 2 15 ? 21.652 15.906 52.744 1.00 31.55 ? 15 GLN A C 1 +ATOM 140 O O . GLN B 2 15 ? 20.526 15.378 52.594 1.00 31.43 ? 15 GLN A O 1 +ATOM 141 C CB . GLN B 2 15 ? 22.313 18.370 53.184 1.00 33.83 ? 15 GLN A CB 1 +ATOM 142 C CG . GLN B 2 15 ? 21.344 18.847 52.152 1.00 38.26 ? 15 GLN A CG 1 +ATOM 143 C CD . GLN B 2 15 ? 21.447 20.350 51.982 1.00 41.67 ? 15 GLN A CD 1 +ATOM 144 O OE1 . GLN B 2 15 ? 20.910 20.928 51.015 1.00 44.14 ? 15 GLN A OE1 1 +ATOM 145 N NE2 . GLN B 2 15 ? 22.131 21.085 52.894 1.00 43.21 ? 15 GLN A NE2 1 +ATOM 146 N N . THR B 2 16 ? 22.673 15.377 52.052 1.00 30.44 ? 16 THR A N 1 +ATOM 147 C CA . THR B 2 16 ? 22.514 14.308 51.108 1.00 29.74 ? 16 THR A CA 1 +ATOM 148 C C . THR B 2 16 ? 22.358 12.920 51.701 1.00 28.69 ? 16 THR A C 1 +ATOM 149 O O . THR B 2 16 ? 21.479 12.228 51.149 1.00 28.73 ? 16 THR A O 1 +ATOM 150 C CB . THR B 2 16 ? 23.697 14.194 50.052 1.00 30.13 ? 16 THR A CB 1 +ATOM 151 O OG1 . THR B 2 16 ? 23.992 15.484 49.470 1.00 30.59 ? 16 THR A OG1 1 +ATOM 152 C CG2 . THR B 2 16 ? 23.481 13.016 49.093 1.00 29.72 ? 16 THR A CG2 1 +ATOM 153 N N . TYR B 2 17 ? 23.157 12.505 52.639 1.00 27.62 ? 17 TYR A N 1 +ATOM 154 C CA . TYR B 2 17 ? 23.133 11.158 53.215 1.00 27.03 ? 17 TYR A CA 1 +ATOM 155 C C . TYR B 2 17 ? 22.420 10.974 54.556 1.00 26.81 ? 17 TYR A C 1 +ATOM 156 O O . TYR B 2 17 ? 22.232 9.816 54.995 1.00 26.09 ? 17 TYR A O 1 +ATOM 157 C CB . TYR B 2 17 ? 24.603 10.603 53.286 1.00 27.21 ? 17 TYR A CB 1 +ATOM 158 C CG . TYR B 2 17 ? 25.186 10.631 51.885 1.00 27.83 ? 17 TYR A CG 1 +ATOM 159 C CD1 . TYR B 2 17 ? 24.788 9.600 50.990 1.00 28.39 ? 17 TYR A CD1 1 +ATOM 160 C CD2 . TYR B 2 17 ? 26.022 11.634 51.436 1.00 27.08 ? 17 TYR A CD2 1 +ATOM 161 C CE1 . TYR B 2 17 ? 25.289 9.629 49.675 1.00 29.03 ? 17 TYR A CE1 1 +ATOM 162 C CE2 . TYR B 2 17 ? 26.508 11.688 50.149 1.00 27.62 ? 17 TYR A CE2 1 +ATOM 163 C CZ . TYR B 2 17 ? 26.123 10.678 49.251 1.00 29.16 ? 17 TYR A CZ 1 +ATOM 164 O OH . TYR B 2 17 ? 26.567 10.726 47.953 1.00 28.14 ? 17 TYR A OH 1 +ATOM 165 N N . HIS B 2 18 ? 22.058 12.091 55.183 1.00 27.31 ? 18 HIS A N 1 +ATOM 166 C CA . HIS B 2 18 ? 21.369 12.069 56.487 1.00 27.88 ? 18 HIS A CA 1 +ATOM 167 C C . HIS B 2 18 ? 22.128 11.252 57.531 1.00 28.80 ? 18 HIS A C 1 +ATOM 168 O O . HIS B 2 18 ? 21.505 10.462 58.247 1.00 29.13 ? 18 HIS A O 1 +ATOM 169 C CB . HIS B 2 18 ? 19.978 11.409 56.400 1.00 26.58 ? 18 HIS A CB 1 +ATOM 170 C CG . HIS B 2 18 ? 19.110 12.353 55.638 1.00 26.94 ? 18 HIS A CG 1 +ATOM 171 N ND1 . HIS B 2 18 ? 19.548 13.548 55.172 1.00 27.68 ? 18 HIS A ND1 1 +ATOM 172 C CD2 . HIS B 2 18 ? 17.821 12.326 55.254 1.00 27.17 ? 18 HIS A CD2 1 +ATOM 173 C CE1 . HIS B 2 18 ? 18.625 14.228 54.525 1.00 27.11 ? 18 HIS A CE1 1 +ATOM 174 N NE2 . HIS B 2 18 ? 17.568 13.476 54.577 1.00 27.43 ? 18 HIS A NE2 1 +ATOM 175 N N . LYS B 2 19 ? 23.432 11.371 57.562 1.00 29.68 ? 19 LYS A N 1 +ATOM 176 C CA . LYS B 2 19 ? 24.363 10.713 58.475 1.00 29.86 ? 19 LYS A CA 1 +ATOM 177 C C . LYS B 2 19 ? 25.696 11.424 58.359 1.00 28.25 ? 19 LYS A C 1 +ATOM 178 O O . LYS B 2 19 ? 25.911 12.151 57.337 1.00 28.05 ? 19 LYS A O 1 +ATOM 179 C CB . LYS B 2 19 ? 24.425 9.239 58.109 1.00 33.18 ? 19 LYS A CB 1 +ATOM 180 C CG . LYS B 2 19 ? 25.195 8.862 56.850 1.00 36.98 ? 19 LYS A CG 1 +ATOM 181 C CD . LYS B 2 19 ? 24.902 7.406 56.470 1.00 40.43 ? 19 LYS A CD 1 +ATOM 182 C CE . LYS B 2 19 ? 24.803 7.075 54.976 1.00 43.17 ? 19 LYS A CE 1 +ATOM 183 N NZ . LYS B 2 19 ? 23.461 7.175 54.247 1.00 44.03 ? 19 LYS A NZ 1 +ATOM 184 N N . LEU B 2 20 ? 26.603 11.275 59.306 1.00 26.59 ? 20 LEU A N 1 +ATOM 185 C CA . LEU B 2 20 ? 27.932 11.895 59.200 1.00 25.47 ? 20 LEU A CA 1 +ATOM 186 C C . LEU B 2 20 ? 28.887 11.036 58.354 1.00 25.02 ? 20 LEU A C 1 +ATOM 187 O O . LEU B 2 20 ? 28.721 9.833 58.375 1.00 25.86 ? 20 LEU A O 1 +ATOM 188 C CB . LEU B 2 20 ? 28.494 12.037 60.599 1.00 25.17 ? 20 LEU A CB 1 +ATOM 189 C CG . LEU B 2 20 ? 27.907 13.134 61.512 1.00 26.23 ? 20 LEU A CG 1 +ATOM 190 C CD1 . LEU B 2 20 ? 28.481 12.951 62.923 1.00 26.03 ? 20 LEU A CD1 1 +ATOM 191 C CD2 . LEU B 2 20 ? 28.388 14.467 60.941 1.00 25.80 ? 20 LEU A CD2 1 +ATOM 192 N N . PRO B 2 21 ? 29.871 11.586 57.673 1.00 24.49 ? 21 PRO A N 1 +ATOM 193 C CA . PRO B 2 21 ? 30.849 10.824 56.931 1.00 24.16 ? 21 PRO A CA 1 +ATOM 194 C C . PRO B 2 21 ? 31.529 9.877 57.912 1.00 26.02 ? 21 PRO A C 1 +ATOM 195 O O . PRO B 2 21 ? 31.516 10.126 59.153 1.00 26.18 ? 21 PRO A O 1 +ATOM 196 C CB . PRO B 2 21 ? 31.868 11.850 56.515 1.00 22.97 ? 21 PRO A CB 1 +ATOM 197 C CG . PRO B 2 21 ? 31.222 13.160 56.583 1.00 23.07 ? 21 PRO A CG 1 +ATOM 198 C CD . PRO B 2 21 ? 30.112 13.058 57.596 1.00 23.77 ? 21 PRO A CD 1 +ATOM 199 N N . ASN B 2 22 ? 32.153 8.869 57.365 1.00 27.63 ? 22 ASN A N 1 +ATOM 200 C CA . ASN B 2 22 ? 32.892 7.761 57.964 1.00 30.50 ? 22 ASN A CA 1 +ATOM 201 C C . ASN B 2 22 ? 34.073 8.072 58.904 1.00 29.95 ? 22 ASN A C 1 +ATOM 202 O O . ASN B 2 22 ? 34.494 7.122 59.595 1.00 29.91 ? 22 ASN A O 1 +ATOM 203 C CB . ASN B 2 22 ? 33.373 6.786 56.834 1.00 33.57 ? 22 ASN A CB 1 +ATOM 204 C CG . ASN B 2 22 ? 32.367 5.673 56.570 1.00 36.35 ? 22 ASN A CG 1 +ATOM 205 O OD1 . ASN B 2 22 ? 31.122 5.843 56.786 1.00 37.65 ? 22 ASN A OD1 1 +ATOM 206 N ND2 . ASN B 2 22 ? 32.828 4.482 56.125 1.00 37.76 ? 22 ASN A ND2 1 +ATOM 207 N N . ASP B 2 23 ? 34.574 9.289 58.910 1.00 29.94 ? 23 ASP A N 1 +ATOM 208 C CA . ASP B 2 23 ? 35.694 9.680 59.782 1.00 31.01 ? 23 ASP A CA 1 +ATOM 209 C C . ASP B 2 23 ? 35.218 10.301 61.133 1.00 30.55 ? 23 ASP A C 1 +ATOM 210 O O . ASP B 2 23 ? 36.025 11.003 61.795 1.00 31.00 ? 23 ASP A O 1 +ATOM 211 C CB . ASP B 2 23 ? 36.650 10.633 59.061 1.00 31.90 ? 23 ASP A CB 1 +ATOM 212 C CG . ASP B 2 23 ? 35.903 11.821 58.508 1.00 34.02 ? 23 ASP A CG 1 +ATOM 213 O OD1 . ASP B 2 23 ? 35.177 11.685 57.490 1.00 35.73 ? 23 ASP A OD1 1 +ATOM 214 O OD2 . ASP B 2 23 ? 35.957 12.972 59.013 1.00 34.62 ? 23 ASP A OD2 1 +ATOM 215 N N . TYR B 2 24 ? 33.967 10.132 61.498 1.00 28.99 ? 24 TYR A N 1 +ATOM 216 C CA . TYR B 2 24 ? 33.422 10.653 62.748 1.00 28.38 ? 24 TYR A CA 1 +ATOM 217 C C . TYR B 2 24 ? 33.170 9.526 63.753 1.00 28.64 ? 24 TYR A C 1 +ATOM 218 O O . TYR B 2 24 ? 32.679 8.472 63.264 1.00 29.42 ? 24 TYR A O 1 +ATOM 219 C CB . TYR B 2 24 ? 32.081 11.442 62.655 1.00 26.33 ? 24 TYR A CB 1 +ATOM 220 C CG . TYR B 2 24 ? 32.411 12.840 62.180 1.00 25.58 ? 24 TYR A CG 1 +ATOM 221 C CD1 . TYR B 2 24 ? 32.764 13.833 63.138 1.00 24.53 ? 24 TYR A CD1 1 +ATOM 222 C CD2 . TYR B 2 24 ? 32.405 13.127 60.803 1.00 24.57 ? 24 TYR A CD2 1 +ATOM 223 C CE1 . TYR B 2 24 ? 33.120 15.090 62.685 1.00 24.44 ? 24 TYR A CE1 1 +ATOM 224 C CE2 . TYR B 2 24 ? 32.738 14.395 60.352 1.00 23.98 ? 24 TYR A CE2 1 +ATOM 225 C CZ . TYR B 2 24 ? 33.101 15.373 61.291 1.00 24.88 ? 24 TYR A CZ 1 +ATOM 226 O OH . TYR B 2 24 ? 33.457 16.648 60.901 1.00 24.64 ? 24 TYR A OH 1 +ATOM 227 N N . ILE B 2 25 ? 33.477 9.765 65.017 1.00 27.16 ? 25 ILE A N 1 +ATOM 228 C CA . ILE B 2 25 ? 33.177 8.706 66.016 1.00 26.42 ? 25 ILE A CA 1 +ATOM 229 C C . ILE B 2 25 ? 32.634 9.481 67.222 1.00 25.13 ? 25 ILE A C 1 +ATOM 230 O O . ILE B 2 25 ? 33.035 10.641 67.289 1.00 23.92 ? 25 ILE A O 1 +ATOM 231 C CB . ILE B 2 25 ? 34.436 7.854 66.320 1.00 27.17 ? 25 ILE A CB 1 +ATOM 232 C CG1 . ILE B 2 25 ? 35.603 8.750 66.825 1.00 27.11 ? 25 ILE A CG1 1 +ATOM 233 C CG2 . ILE B 2 25 ? 34.911 6.937 65.161 1.00 26.93 ? 25 ILE A CG2 1 +ATOM 234 C CD1 . ILE B 2 25 ? 36.730 7.904 67.513 1.00 27.57 ? 25 ILE A CD1 1 +ATOM 235 N N . THR B 2 26 ? 31.844 8.880 68.079 1.00 25.84 ? 26 THR A N 1 +ATOM 236 C CA . THR B 2 26 ? 31.289 9.573 69.272 1.00 25.97 ? 26 THR A CA 1 +ATOM 237 C C . THR B 2 26 ? 32.334 9.641 70.377 1.00 27.07 ? 26 THR A C 1 +ATOM 238 O O . THR B 2 26 ? 33.366 8.910 70.335 1.00 26.48 ? 26 THR A O 1 +ATOM 239 C CB . THR B 2 26 ? 30.032 8.827 69.787 1.00 25.76 ? 26 THR A CB 1 +ATOM 240 O OG1 . THR B 2 26 ? 30.437 7.493 70.209 1.00 26.07 ? 26 THR A OG1 1 +ATOM 241 C CG2 . THR B 2 26 ? 28.875 8.652 68.812 1.00 25.96 ? 26 THR A CG2 1 +ATOM 242 N N . LYS B 2 27 ? 32.116 10.495 71.377 1.00 28.33 ? 27 LYS A N 1 +ATOM 243 C CA . LYS B 2 27 ? 33.089 10.603 72.518 1.00 28.82 ? 27 LYS A CA 1 +ATOM 244 C C . LYS B 2 27 ? 33.382 9.234 73.128 1.00 28.82 ? 27 LYS A C 1 +ATOM 245 O O . LYS B 2 27 ? 34.520 8.860 73.447 1.00 28.31 ? 27 LYS A O 1 +ATOM 246 C CB . LYS B 2 27 ? 32.501 11.521 73.575 1.00 29.46 ? 27 LYS A CB 1 +ATOM 247 C CG . LYS B 2 27 ? 32.285 12.897 72.909 1.00 31.05 ? 27 LYS A CG 1 +ATOM 248 C CD . LYS B 2 27 ? 32.222 14.001 73.952 1.00 32.89 ? 27 LYS A CD 1 +ATOM 249 C CE . LYS B 2 27 ? 30.793 14.512 73.980 1.00 34.90 ? 27 LYS A CE 1 +ATOM 250 N NZ . LYS B 2 27 ? 30.472 14.964 72.555 1.00 36.90 ? 27 LYS A NZ 1 +ATOM 251 N N . SER B 2 28 ? 32.323 8.476 73.211 1.00 29.33 ? 28 SER A N 1 +ATOM 252 C CA . SER B 2 28 ? 32.276 7.130 73.731 1.00 31.76 ? 28 SER A CA 1 +ATOM 253 C C . SER B 2 28 ? 33.148 6.075 73.073 1.00 32.17 ? 28 SER A C 1 +ATOM 254 O O . SER B 2 28 ? 33.927 5.302 73.648 1.00 31.49 ? 28 SER A O 1 +ATOM 255 C CB . SER B 2 28 ? 30.778 6.863 73.549 1.00 33.33 ? 28 SER A CB 1 +ATOM 256 O OG . SER B 2 28 ? 30.447 6.253 74.781 1.00 35.22 ? 28 SER A OG 1 +ATOM 257 N N . GLU B 2 29 ? 33.029 6.021 71.776 1.00 33.45 ? 29 GLU A N 1 +ATOM 258 C CA . GLU B 2 29 ? 33.825 5.155 70.892 1.00 34.62 ? 29 GLU A CA 1 +ATOM 259 C C . GLU B 2 29 ? 35.263 5.642 71.054 1.00 33.74 ? 29 GLU A C 1 +ATOM 260 O O . GLU B 2 29 ? 36.138 4.779 71.229 1.00 34.05 ? 29 GLU A O 1 +ATOM 261 C CB . GLU B 2 29 ? 33.492 5.318 69.395 1.00 36.03 ? 29 GLU A CB 1 +ATOM 262 C CG . GLU B 2 29 ? 32.178 4.635 69.048 1.00 38.97 ? 29 GLU A CG 1 +ATOM 263 C CD . GLU B 2 29 ? 31.549 4.944 67.737 1.00 41.10 ? 29 GLU A CD 1 +ATOM 264 O OE1 . GLU B 2 29 ? 31.225 6.131 67.558 1.00 41.64 ? 29 GLU A OE1 1 +ATOM 265 O OE2 . GLU B 2 29 ? 31.377 4.084 66.877 1.00 43.38 ? 29 GLU A OE2 1 +ATOM 266 N N . ALA B 2 30 ? 35.447 6.947 70.974 1.00 33.15 ? 30 ALA A N 1 +ATOM 267 C CA . ALA B 2 30 ? 36.784 7.534 71.126 1.00 33.53 ? 30 ALA A CA 1 +ATOM 268 C C . ALA B 2 30 ? 37.403 7.103 72.465 1.00 33.99 ? 30 ALA A C 1 +ATOM 269 O O . ALA B 2 30 ? 38.591 6.672 72.485 1.00 33.48 ? 30 ALA A O 1 +ATOM 270 C CB . ALA B 2 30 ? 36.794 9.044 70.897 1.00 33.07 ? 30 ALA A CB 1 +ATOM 271 N N . GLN B 2 31 ? 36.635 7.220 73.554 1.00 34.96 ? 31 GLN A N 1 +ATOM 272 C CA . GLN B 2 31 ? 37.193 6.811 74.867 1.00 36.30 ? 31 GLN A CA 1 +ATOM 273 C C . GLN B 2 31 ? 37.567 5.313 74.800 1.00 37.00 ? 31 GLN A C 1 +ATOM 274 O O . GLN B 2 31 ? 38.647 4.916 75.323 1.00 36.97 ? 31 GLN A O 1 +ATOM 275 C CB . GLN B 2 31 ? 36.351 7.109 76.082 1.00 36.91 ? 31 GLN A CB 1 +ATOM 276 C CG . GLN B 2 31 ? 36.412 8.611 76.364 1.00 39.63 ? 31 GLN A CG 1 +ATOM 277 C CD . GLN B 2 31 ? 35.401 8.953 77.470 1.00 41.30 ? 31 GLN A CD 1 +ATOM 278 O OE1 . GLN B 2 31 ? 34.184 8.694 77.375 1.00 41.49 ? 31 GLN A OE1 1 +ATOM 279 N NE2 . GLN B 2 31 ? 35.989 9.521 78.543 1.00 41.66 ? 31 GLN A NE2 1 +ATOM 280 N N . ALA B 2 32 ? 36.678 4.562 74.154 1.00 37.04 ? 32 ALA A N 1 +ATOM 281 C CA . ALA B 2 32 ? 36.894 3.116 73.988 1.00 37.77 ? 32 ALA A CA 1 +ATOM 282 C C . ALA B 2 32 ? 38.241 2.854 73.308 1.00 38.10 ? 32 ALA A C 1 +ATOM 283 O O . ALA B 2 32 ? 38.862 1.843 73.720 1.00 38.84 ? 32 ALA A O 1 +ATOM 284 C CB . ALA B 2 32 ? 35.763 2.392 73.292 1.00 37.57 ? 32 ALA A CB 1 +ATOM 285 N N . LEU B 2 33 ? 38.651 3.708 72.388 1.00 37.50 ? 33 LEU A N 1 +ATOM 286 C CA . LEU B 2 33 ? 39.922 3.613 71.671 1.00 36.66 ? 33 LEU A CA 1 +ATOM 287 C C . LEU B 2 33 ? 41.141 4.144 72.424 1.00 36.51 ? 33 LEU A C 1 +ATOM 288 O O . LEU B 2 33 ? 42.295 4.093 71.885 1.00 37.20 ? 33 LEU A O 1 +ATOM 289 C CB . LEU B 2 33 ? 39.652 4.416 70.389 1.00 36.65 ? 33 LEU A CB 1 +ATOM 290 C CG . LEU B 2 33 ? 39.196 3.718 69.151 1.00 37.79 ? 33 LEU A CG 1 +ATOM 291 C CD1 . LEU B 2 33 ? 38.745 2.287 69.245 1.00 38.10 ? 33 LEU A CD1 1 +ATOM 292 C CD2 . LEU B 2 33 ? 38.409 4.526 68.150 1.00 37.17 ? 33 LEU A CD2 1 +ATOM 293 N N . GLY B 2 34 ? 40.959 4.755 73.613 1.00 35.14 ? 34 GLY A N 1 +ATOM 294 C CA . GLY B 2 34 ? 42.092 5.289 74.365 1.00 32.98 ? 34 GLY A CA 1 +ATOM 295 C C . GLY B 2 34 ? 42.223 6.793 74.437 1.00 32.18 ? 34 GLY A C 1 +ATOM 296 O O . GLY B 2 34 ? 43.188 7.379 74.978 1.00 32.28 ? 34 GLY A O 1 +ATOM 297 N N . TRP B 2 35 ? 41.261 7.516 73.851 1.00 30.12 ? 35 TRP A N 1 +ATOM 298 C CA . TRP B 2 35 ? 41.414 8.990 73.938 1.00 28.50 ? 35 TRP A CA 1 +ATOM 299 C C . TRP B 2 35 ? 41.264 9.385 75.429 1.00 29.30 ? 35 TRP A C 1 +ATOM 300 O O . TRP B 2 35 ? 40.346 8.983 76.193 1.00 30.27 ? 35 TRP A O 1 +ATOM 301 C CB . TRP B 2 35 ? 40.324 9.622 73.101 1.00 25.48 ? 35 TRP A CB 1 +ATOM 302 C CG . TRP B 2 35 ? 40.090 11.074 73.261 1.00 22.91 ? 35 TRP A CG 1 +ATOM 303 C CD1 . TRP B 2 35 ? 40.999 12.057 73.041 1.00 22.10 ? 35 TRP A CD1 1 +ATOM 304 C CD2 . TRP B 2 35 ? 38.877 11.728 73.628 1.00 22.07 ? 35 TRP A CD2 1 +ATOM 305 N NE1 . TRP B 2 35 ? 40.440 13.304 73.242 1.00 22.31 ? 35 TRP A NE1 1 +ATOM 306 C CE2 . TRP B 2 35 ? 39.133 13.120 73.593 1.00 22.48 ? 35 TRP A CE2 1 +ATOM 307 C CE3 . TRP B 2 35 ? 37.600 11.243 73.936 1.00 22.16 ? 35 TRP A CE3 1 +ATOM 308 C CZ2 . TRP B 2 35 ? 38.182 14.116 73.884 1.00 22.86 ? 35 TRP A CZ2 1 +ATOM 309 C CZ3 . TRP B 2 35 ? 36.613 12.186 74.206 1.00 22.29 ? 35 TRP A CZ3 1 +ATOM 310 C CH2 . TRP B 2 35 ? 36.908 13.572 74.199 1.00 23.20 ? 35 TRP A CH2 1 +ATOM 311 N N . VAL B 2 36 ? 42.105 10.274 75.858 1.00 29.05 ? 36 VAL A N 1 +ATOM 312 C CA . VAL B 2 36 ? 42.143 10.865 77.210 1.00 28.46 ? 36 VAL A CA 1 +ATOM 313 C C . VAL B 2 36 ? 42.203 12.376 76.952 1.00 27.85 ? 36 VAL A C 1 +ATOM 314 O O . VAL B 2 36 ? 43.323 12.872 76.678 1.00 28.65 ? 36 VAL A O 1 +ATOM 315 C CB . VAL B 2 36 ? 43.330 10.364 78.059 1.00 27.66 ? 36 VAL A CB 1 +ATOM 316 C CG1 . VAL B 2 36 ? 43.142 10.952 79.475 1.00 27.50 ? 36 VAL A CG1 1 +ATOM 317 C CG2 . VAL B 2 36 ? 43.272 8.857 78.132 1.00 27.17 ? 36 VAL A CG2 1 +ATOM 318 N N . ALA B 2 37 ? 41.040 12.978 77.041 1.00 27.39 ? 37 ALA A N 1 +ATOM 319 C CA . ALA B 2 37 ? 40.918 14.411 76.740 1.00 27.79 ? 37 ALA A CA 1 +ATOM 320 C C . ALA B 2 37 ? 42.037 15.295 77.215 1.00 28.47 ? 37 ALA A C 1 +ATOM 321 O O . ALA B 2 37 ? 42.610 16.192 76.498 1.00 29.07 ? 37 ALA A O 1 +ATOM 322 C CB . ALA B 2 37 ? 39.500 14.808 77.181 1.00 27.94 ? 37 ALA A CB 1 +ATOM 323 N N . SER B 2 38 ? 42.416 15.068 78.491 1.00 28.81 ? 38 SER A N 1 +ATOM 324 C CA . SER B 2 38 ? 43.468 15.934 79.039 1.00 29.38 ? 38 SER A CA 1 +ATOM 325 C C . SER B 2 38 ? 44.778 15.607 78.352 1.00 30.25 ? 38 SER A C 1 +ATOM 326 O O . SER B 2 38 ? 45.654 16.463 78.466 1.00 29.47 ? 38 SER A O 1 +ATOM 327 C CB . SER B 2 38 ? 43.491 15.907 80.537 1.00 29.41 ? 38 SER A CB 1 +ATOM 328 O OG . SER B 2 38 ? 43.960 14.664 80.999 1.00 29.42 ? 38 SER A OG 1 +ATOM 329 N N . LYS B 2 39 ? 44.881 14.467 77.665 1.00 32.07 ? 39 LYS A N 1 +ATOM 330 C CA . LYS B 2 39 ? 46.209 14.286 76.997 1.00 33.95 ? 39 LYS A CA 1 +ATOM 331 C C . LYS B 2 39 ? 46.190 14.894 75.589 1.00 32.84 ? 39 LYS A C 1 +ATOM 332 O O . LYS B 2 39 ? 47.251 15.185 74.996 1.00 33.95 ? 39 LYS A O 1 +ATOM 333 C CB . LYS B 2 39 ? 46.791 12.905 77.073 1.00 36.06 ? 39 LYS A CB 1 +ATOM 334 C CG . LYS B 2 39 ? 46.001 11.716 77.554 1.00 39.35 ? 39 LYS A CG 1 +ATOM 335 C CD . LYS B 2 39 ? 46.161 11.521 79.055 1.00 41.79 ? 39 LYS A CD 1 +ATOM 336 C CE . LYS B 2 39 ? 47.371 10.675 79.446 1.00 43.69 ? 39 LYS A CE 1 +ATOM 337 N NZ . LYS B 2 39 ? 48.575 11.589 79.603 1.00 45.52 ? 39 LYS A NZ 1 +ATOM 338 N N . GLY B 2 40 ? 45.056 15.166 75.028 1.00 30.96 ? 40 GLY A N 1 +ATOM 339 C CA . GLY B 2 40 ? 45.007 15.774 73.666 1.00 30.60 ? 40 GLY A CA 1 +ATOM 340 C C . GLY B 2 40 ? 45.450 14.708 72.664 1.00 29.60 ? 40 GLY A C 1 +ATOM 341 O O . GLY B 2 40 ? 45.967 15.127 71.649 1.00 29.62 ? 40 GLY A O 1 +ATOM 342 N N . ASN B 2 41 ? 45.225 13.455 72.947 1.00 29.11 ? 41 ASN A N 1 +ATOM 343 C CA . ASN B 2 41 ? 45.716 12.374 72.057 1.00 29.50 ? 41 ASN A CA 1 +ATOM 344 C C . ASN B 2 41 ? 44.717 11.686 71.149 1.00 29.20 ? 41 ASN A C 1 +ATOM 345 O O . ASN B 2 41 ? 44.905 10.486 70.841 1.00 29.10 ? 41 ASN A O 1 +ATOM 346 C CB . ASN B 2 41 ? 46.317 11.373 73.100 1.00 29.42 ? 41 ASN A CB 1 +ATOM 347 C CG . ASN B 2 41 ? 45.192 10.692 73.862 1.00 29.69 ? 41 ASN A CG 1 +ATOM 348 O OD1 . ASN B 2 41 ? 44.048 11.155 73.929 1.00 30.02 ? 41 ASN A OD1 1 +ATOM 349 N ND2 . ASN B 2 41 ? 45.326 9.500 74.458 1.00 30.29 ? 41 ASN A ND2 1 +ATOM 350 N N . LEU B 2 42 ? 43.650 12.363 70.728 1.00 28.92 ? 42 LEU A N 1 +ATOM 351 C CA . LEU B 2 42 ? 42.640 11.673 69.892 1.00 28.78 ? 42 LEU A CA 1 +ATOM 352 C C . LEU B 2 42 ? 43.278 11.134 68.607 1.00 30.37 ? 42 LEU A C 1 +ATOM 353 O O . LEU B 2 42 ? 43.043 9.980 68.242 1.00 31.46 ? 42 LEU A O 1 +ATOM 354 C CB . LEU B 2 42 ? 41.546 12.652 69.571 1.00 27.05 ? 42 LEU A CB 1 +ATOM 355 C CG . LEU B 2 42 ? 40.491 12.103 68.643 1.00 26.15 ? 42 LEU A CG 1 +ATOM 356 C CD1 . LEU B 2 42 ? 39.982 10.872 69.318 1.00 24.95 ? 42 LEU A CD1 1 +ATOM 357 C CD2 . LEU B 2 42 ? 39.510 13.207 68.307 1.00 26.43 ? 42 LEU A CD2 1 +ATOM 358 N N . ALA B 2 43 ? 44.057 12.018 67.992 1.00 31.46 ? 43 ALA A N 1 +ATOM 359 C CA . ALA B 2 43 ? 44.726 11.664 66.747 1.00 32.62 ? 43 ALA A CA 1 +ATOM 360 C C . ALA B 2 43 ? 45.679 10.516 66.996 1.00 34.43 ? 43 ALA A C 1 +ATOM 361 O O . ALA B 2 43 ? 45.883 9.943 65.912 1.00 36.14 ? 43 ALA A O 1 +ATOM 362 C CB . ALA B 2 43 ? 45.481 12.782 66.077 1.00 32.04 ? 43 ALA A CB 1 +ATOM 363 N N . ASP B 2 44 ? 46.187 10.179 68.136 1.00 35.74 ? 44 ASP A N 1 +ATOM 364 C CA . ASP B 2 44 ? 47.132 9.075 68.280 1.00 37.31 ? 44 ASP A CA 1 +ATOM 365 C C . ASP B 2 44 ? 46.393 7.751 68.423 1.00 36.78 ? 44 ASP A C 1 +ATOM 366 O O . ASP B 2 44 ? 47.005 6.725 68.028 1.00 38.15 ? 44 ASP A O 1 +ATOM 367 C CB . ASP B 2 44 ? 48.115 9.111 69.417 1.00 40.33 ? 44 ASP A CB 1 +ATOM 368 C CG . ASP B 2 44 ? 49.005 10.291 69.645 1.00 43.34 ? 44 ASP A CG 1 +ATOM 369 O OD1 . ASP B 2 44 ? 48.962 11.290 68.904 1.00 44.06 ? 44 ASP A OD1 1 +ATOM 370 O OD2 . ASP B 2 44 ? 49.790 10.219 70.650 1.00 46.18 ? 44 ASP A OD2 1 +ATOM 371 N N . VAL B 2 45 ? 45.207 7.802 68.949 1.00 34.88 ? 45 VAL A N 1 +ATOM 372 C CA . VAL B 2 45 ? 44.462 6.553 69.113 1.00 33.59 ? 45 VAL A CA 1 +ATOM 373 C C . VAL B 2 45 ? 43.469 6.352 67.960 1.00 33.06 ? 45 VAL A C 1 +ATOM 374 O O . VAL B 2 45 ? 43.041 5.179 67.795 1.00 34.17 ? 45 VAL A O 1 +ATOM 375 C CB . VAL B 2 45 ? 43.768 6.557 70.527 1.00 33.04 ? 45 VAL A CB 1 +ATOM 376 C CG1 . VAL B 2 45 ? 44.869 6.828 71.553 1.00 33.13 ? 45 VAL A CG1 1 +ATOM 377 C CG2 . VAL B 2 45 ? 42.789 7.744 70.545 1.00 31.72 ? 45 VAL A CG2 1 +ATOM 378 N N . ALA B 2 46 ? 43.092 7.407 67.279 1.00 31.23 ? 46 ALA A N 1 +ATOM 379 C CA . ALA B 2 46 ? 42.100 7.260 66.166 1.00 30.02 ? 46 ALA A CA 1 +ATOM 380 C C . ALA B 2 46 ? 42.494 8.264 65.101 1.00 29.60 ? 46 ALA A C 1 +ATOM 381 O O . ALA B 2 46 ? 41.985 9.365 64.879 1.00 29.33 ? 46 ALA A O 1 +ATOM 382 C CB . ALA B 2 46 ? 40.746 7.378 66.841 1.00 29.04 ? 46 ALA A CB 1 +ATOM 383 N N . PRO B 2 47 ? 43.560 7.903 64.363 1.00 30.04 ? 47 PRO A N 1 +ATOM 384 C CA . PRO B 2 47 ? 44.112 8.777 63.309 1.00 29.63 ? 47 PRO A CA 1 +ATOM 385 C C . PRO B 2 47 ? 43.080 8.942 62.205 1.00 28.97 ? 47 PRO A C 1 +ATOM 386 O O . PRO B 2 47 ? 42.435 7.970 61.777 1.00 28.35 ? 47 PRO A O 1 +ATOM 387 C CB . PRO B 2 47 ? 45.438 8.122 62.990 1.00 30.14 ? 47 PRO A CB 1 +ATOM 388 C CG . PRO B 2 47 ? 45.420 6.728 63.542 1.00 30.04 ? 47 PRO A CG 1 +ATOM 389 C CD . PRO B 2 47 ? 44.299 6.631 64.522 1.00 30.45 ? 47 PRO A CD 1 +ATOM 390 N N . GLY B 2 48 ? 42.892 10.180 61.798 1.00 29.38 ? 48 GLY A N 1 +ATOM 391 C CA . GLY B 2 48 ? 41.898 10.483 60.754 1.00 29.91 ? 48 GLY A CA 1 +ATOM 392 C C . GLY B 2 48 ? 40.476 10.717 61.241 1.00 30.56 ? 48 GLY A C 1 +ATOM 393 O O . GLY B 2 48 ? 39.614 11.184 60.436 1.00 30.95 ? 48 GLY A O 1 +ATOM 394 N N . LYS B 2 49 ? 40.200 10.431 62.514 1.00 30.29 ? 49 LYS A N 1 +ATOM 395 C CA . LYS B 2 49 ? 38.872 10.647 63.108 1.00 30.51 ? 49 LYS A CA 1 +ATOM 396 C C . LYS B 2 49 ? 38.735 11.947 63.910 1.00 29.72 ? 49 LYS A C 1 +ATOM 397 O O . LYS B 2 49 ? 39.624 12.601 64.512 1.00 29.85 ? 49 LYS A O 1 +ATOM 398 C CB . LYS B 2 49 ? 38.488 9.510 64.043 1.00 32.15 ? 49 LYS A CB 1 +ATOM 399 C CG . LYS B 2 49 ? 38.618 8.153 63.357 1.00 34.02 ? 49 LYS A CG 1 +ATOM 400 C CD . LYS B 2 49 ? 37.671 8.051 62.146 1.00 35.56 ? 49 LYS A CD 1 +ATOM 401 C CE . LYS B 2 49 ? 38.017 6.785 61.375 1.00 37.63 ? 49 LYS A CE 1 +ATOM 402 N NZ . LYS B 2 49 ? 37.694 5.509 62.086 1.00 38.62 ? 49 LYS A NZ 1 +ATOM 403 N N . SER B 2 50 ? 37.490 12.371 63.942 1.00 27.94 ? 50 SER A N 1 +ATOM 404 C CA . SER B 2 50 ? 36.983 13.542 64.637 1.00 25.92 ? 50 SER A CA 1 +ATOM 405 C C . SER B 2 50 ? 35.790 13.064 65.504 1.00 25.21 ? 50 SER A C 1 +ATOM 406 O O . SER B 2 50 ? 35.103 12.080 65.140 1.00 24.47 ? 50 SER A O 1 +ATOM 407 C CB . SER B 2 50 ? 36.347 14.548 63.706 1.00 25.91 ? 50 SER A CB 1 +ATOM 408 O OG . SER B 2 50 ? 37.336 15.085 62.899 1.00 26.79 ? 50 SER A OG 1 +ATOM 409 N N . ILE B 2 51 ? 35.615 13.860 66.552 1.00 24.19 ? 51 ILE A N 1 +ATOM 410 C CA . ILE B 2 51 ? 34.481 13.569 67.438 1.00 23.29 ? 51 ILE A CA 1 +ATOM 411 C C . ILE B 2 51 ? 33.193 14.039 66.772 1.00 22.48 ? 51 ILE A C 1 +ATOM 412 O O . ILE B 2 51 ? 33.128 15.164 66.311 1.00 22.36 ? 51 ILE A O 1 +ATOM 413 C CB . ILE B 2 51 ? 34.656 14.360 68.798 1.00 22.74 ? 51 ILE A CB 1 +ATOM 414 C CG1 . ILE B 2 51 ? 35.916 13.811 69.537 1.00 22.73 ? 51 ILE A CG1 1 +ATOM 415 C CG2 . ILE B 2 51 ? 33.364 14.220 69.676 1.00 22.00 ? 51 ILE A CG2 1 +ATOM 416 C CD1 . ILE B 2 51 ? 35.835 12.268 69.640 1.00 23.49 ? 51 ILE A CD1 1 +ATOM 417 N N . GLY B 2 52 ? 32.107 13.300 66.760 1.00 22.56 ? 52 GLY A N 1 +ATOM 418 C CA . GLY B 2 52 ? 30.848 13.764 66.208 1.00 22.28 ? 52 GLY A CA 1 +ATOM 419 C C . GLY B 2 52 ? 29.740 12.763 66.412 1.00 22.38 ? 52 GLY A C 1 +ATOM 420 O O . GLY B 2 52 ? 30.060 11.563 66.502 1.00 22.96 ? 52 GLY A O 1 +ATOM 421 N N . GLY B 2 53 ? 28.502 13.225 66.393 1.00 22.98 ? 53 GLY A N 1 +ATOM 422 C CA . GLY B 2 53 ? 27.394 12.288 66.512 1.00 24.79 ? 53 GLY A CA 1 +ATOM 423 C C . GLY B 2 53 ? 26.653 12.301 67.825 1.00 26.18 ? 53 GLY A C 1 +ATOM 424 O O . GLY B 2 53 ? 25.584 11.660 67.892 1.00 26.99 ? 53 GLY A O 1 +ATOM 425 N N . ASP B 2 54 ? 27.175 12.983 68.832 1.00 27.13 ? 54 ASP A N 1 +ATOM 426 C CA . ASP B 2 54 ? 26.469 13.061 70.149 1.00 27.03 ? 54 ASP A CA 1 +ATOM 427 C C . ASP B 2 54 ? 25.326 14.094 70.179 1.00 26.51 ? 54 ASP A C 1 +ATOM 428 O O . ASP B 2 54 ? 25.310 15.147 69.531 1.00 24.75 ? 54 ASP A O 1 +ATOM 429 C CB . ASP B 2 54 ? 27.533 13.395 71.239 1.00 26.54 ? 54 ASP A CB 1 +ATOM 430 C CG . ASP B 2 54 ? 28.471 12.208 71.377 1.00 27.42 ? 54 ASP A CG 1 +ATOM 431 O OD1 . ASP B 2 54 ? 28.029 11.079 71.695 1.00 26.40 ? 54 ASP A OD1 1 +ATOM 432 O OD2 . ASP B 2 54 ? 29.677 12.505 71.109 1.00 28.13 ? 54 ASP A OD2 1 +ATOM 433 N N . ILE B 2 55 ? 24.355 13.823 71.065 1.00 27.25 ? 55 ILE A N 1 +ATOM 434 C CA . ILE B 2 55 ? 23.254 14.739 71.316 1.00 28.22 ? 55 ILE A CA 1 +ATOM 435 C C . ILE B 2 55 ? 23.829 16.046 71.912 1.00 27.53 ? 55 ILE A C 1 +ATOM 436 O O . ILE B 2 55 ? 24.789 16.122 72.664 1.00 25.77 ? 55 ILE A O 1 +ATOM 437 C CB . ILE B 2 55 ? 22.078 14.100 72.157 1.00 29.18 ? 55 ILE A CB 1 +ATOM 438 C CG1 . ILE B 2 55 ? 21.018 13.595 71.126 1.00 30.22 ? 55 ILE A CG1 1 +ATOM 439 C CG2 . ILE B 2 55 ? 21.350 15.283 72.938 1.00 28.37 ? 55 ILE A CG2 1 +ATOM 440 C CD1 . ILE B 2 55 ? 21.431 12.332 70.367 1.00 32.07 ? 55 ILE A CD1 1 +ATOM 441 N N . PHE B 2 56 ? 23.304 17.161 71.470 1.00 28.39 ? 56 PHE A N 1 +ATOM 442 C CA . PHE B 2 56 ? 23.551 18.559 71.848 1.00 30.44 ? 56 PHE A CA 1 +ATOM 443 C C . PHE B 2 56 ? 22.179 18.990 72.498 1.00 32.02 ? 56 PHE A C 1 +ATOM 444 O O . PHE B 2 56 ? 21.105 18.940 71.838 1.00 30.58 ? 56 PHE A O 1 +ATOM 445 C CB . PHE B 2 56 ? 23.983 19.517 70.777 1.00 29.86 ? 56 PHE A CB 1 +ATOM 446 C CG . PHE B 2 56 ? 24.060 20.965 71.111 1.00 30.31 ? 56 PHE A CG 1 +ATOM 447 C CD1 . PHE B 2 56 ? 25.150 21.443 71.854 1.00 29.91 ? 56 PHE A CD1 1 +ATOM 448 C CD2 . PHE B 2 56 ? 23.053 21.840 70.724 1.00 30.65 ? 56 PHE A CD2 1 +ATOM 449 C CE1 . PHE B 2 56 ? 25.246 22.775 72.198 1.00 30.00 ? 56 PHE A CE1 1 +ATOM 450 C CE2 . PHE B 2 56 ? 23.143 23.218 71.042 1.00 31.44 ? 56 PHE A CE2 1 +ATOM 451 C CZ . PHE B 2 56 ? 24.261 23.679 71.767 1.00 30.66 ? 56 PHE A CZ 1 +ATOM 452 N N . SER B 2 57 ? 22.262 19.419 73.767 1.00 34.23 ? 57 SER A N 1 +ATOM 453 C CA . SER B 2 57 ? 20.917 19.714 74.363 1.00 37.08 ? 57 SER A CA 1 +ATOM 454 C C . SER B 2 57 ? 20.203 20.995 74.045 1.00 36.92 ? 57 SER A C 1 +ATOM 455 O O . SER B 2 57 ? 18.966 20.894 73.893 1.00 36.77 ? 57 SER A O 1 +ATOM 456 C CB . SER B 2 57 ? 20.835 19.264 75.826 1.00 38.06 ? 57 SER A CB 1 +ATOM 457 O OG . SER B 2 57 ? 21.310 20.178 76.774 1.00 39.77 ? 57 SER A OG 1 +ATOM 458 N N . ASN B 2 58 ? 20.821 22.115 73.888 1.00 38.96 ? 58 ASN A N 1 +ATOM 459 C CA . ASN B 2 58 ? 19.899 23.263 73.613 1.00 42.51 ? 58 ASN A CA 1 +ATOM 460 C C . ASN B 2 58 ? 18.900 23.424 74.772 1.00 46.10 ? 58 ASN A C 1 +ATOM 461 O O . ASN B 2 58 ? 17.679 23.528 74.378 1.00 47.63 ? 58 ASN A O 1 +ATOM 462 C CB . ASN B 2 58 ? 19.030 22.894 72.390 1.00 40.20 ? 58 ASN A CB 1 +ATOM 463 C CG . ASN B 2 58 ? 18.620 24.192 71.677 1.00 38.54 ? 58 ASN A CG 1 +ATOM 464 O OD1 . ASN B 2 58 ? 19.384 25.155 71.650 1.00 37.69 ? 58 ASN A OD1 1 +ATOM 465 N ND2 . ASN B 2 58 ? 17.439 24.214 71.090 1.00 37.80 ? 58 ASN A ND2 1 +ATOM 466 N N . ARG B 2 59 ? 19.232 23.451 76.095 1.00 49.35 ? 59 ARG A N 1 +ATOM 467 C CA . ARG B 2 59 ? 17.966 23.624 76.921 1.00 51.38 ? 59 ARG A CA 1 +ATOM 468 C C . ARG B 2 59 ? 17.824 25.101 77.197 1.00 50.65 ? 59 ARG A C 1 +ATOM 469 O O . ARG B 2 59 ? 16.843 25.615 77.718 1.00 50.43 ? 59 ARG A O 1 +ATOM 470 C CB . ARG B 2 59 ? 17.751 22.467 77.832 1.00 54.31 ? 59 ARG A CB 1 +ATOM 471 C CG . ARG B 2 59 ? 16.372 21.790 77.764 1.00 57.50 ? 59 ARG A CG 1 +ATOM 472 C CD . ARG B 2 59 ? 15.697 21.789 76.430 1.00 60.31 ? 59 ARG A CD 1 +ATOM 473 N NE . ARG B 2 59 ? 16.523 21.121 75.398 1.00 62.91 ? 59 ARG A NE 1 +ATOM 474 C CZ . ARG B 2 59 ? 16.147 20.836 74.137 1.00 63.46 ? 59 ARG A CZ 1 +ATOM 475 N NH1 . ARG B 2 59 ? 14.886 21.166 73.786 1.00 64.10 ? 59 ARG A NH1 1 +ATOM 476 N NH2 . ARG B 2 59 ? 17.020 20.275 73.291 1.00 63.23 ? 59 ARG A NH2 1 +ATOM 477 N N . GLU B 2 60 ? 18.787 25.833 76.667 1.00 50.12 ? 60 GLU A N 1 +ATOM 478 C CA . GLU B 2 60 ? 19.039 27.264 76.615 1.00 49.60 ? 60 GLU A CA 1 +ATOM 479 C C . GLU B 2 60 ? 18.550 28.091 75.399 1.00 46.96 ? 60 GLU A C 1 +ATOM 480 O O . GLU B 2 60 ? 18.744 29.330 75.266 1.00 45.95 ? 60 GLU A O 1 +ATOM 481 C CB . GLU B 2 60 ? 20.581 27.502 76.561 1.00 51.27 ? 60 GLU A CB 1 +ATOM 482 C CG . GLU B 2 60 ? 21.362 26.318 77.192 1.00 53.81 ? 60 GLU A CG 1 +ATOM 483 C CD . GLU B 2 60 ? 22.502 26.965 77.973 1.00 55.44 ? 60 GLU A CD 1 +ATOM 484 O OE1 . GLU B 2 60 ? 23.063 27.855 77.249 1.00 56.39 ? 60 GLU A OE1 1 +ATOM 485 O OE2 . GLU B 2 60 ? 22.723 26.645 79.140 1.00 56.20 ? 60 GLU A OE2 1 +ATOM 486 N N . GLY B 2 61 ? 17.948 27.357 74.469 1.00 44.35 ? 61 GLY A N 1 +ATOM 487 C CA . GLY B 2 61 ? 17.353 27.745 73.214 1.00 40.20 ? 61 GLY A CA 1 +ATOM 488 C C . GLY B 2 61 ? 18.101 28.678 72.326 1.00 37.30 ? 61 GLY A C 1 +ATOM 489 O O . GLY B 2 61 ? 17.635 29.679 71.815 1.00 36.98 ? 61 GLY A O 1 +ATOM 490 N N . LYS B 2 62 ? 19.331 28.376 72.080 1.00 36.24 ? 62 LYS A N 1 +ATOM 491 C CA . LYS B 2 62 ? 20.292 29.089 71.223 1.00 35.83 ? 62 LYS A CA 1 +ATOM 492 C C . LYS B 2 62 ? 20.006 28.721 69.757 1.00 34.26 ? 62 LYS A C 1 +ATOM 493 O O . LYS B 2 62 ? 20.254 29.435 68.782 1.00 33.45 ? 62 LYS A O 1 +ATOM 494 C CB . LYS B 2 62 ? 21.651 28.656 71.776 1.00 38.17 ? 62 LYS A CB 1 +ATOM 495 C CG . LYS B 2 62 ? 21.633 27.151 72.160 1.00 40.28 ? 62 LYS A CG 1 +ATOM 496 C CD . LYS B 2 62 ? 22.283 26.959 73.504 1.00 42.62 ? 62 LYS A CD 1 +ATOM 497 C CE . LYS B 2 62 ? 23.794 27.228 73.503 1.00 44.19 ? 62 LYS A CE 1 +ATOM 498 N NZ . LYS B 2 62 ? 24.448 26.445 74.621 1.00 45.36 ? 62 LYS A NZ 1 +ATOM 499 N N . LEU B 2 63 ? 19.387 27.557 69.595 1.00 32.97 ? 63 LEU A N 1 +ATOM 500 C CA . LEU B 2 63 ? 18.885 26.897 68.374 1.00 31.24 ? 63 LEU A CA 1 +ATOM 501 C C . LEU B 2 63 ? 17.344 26.831 68.399 1.00 30.54 ? 63 LEU A C 1 +ATOM 502 O O . LEU B 2 63 ? 16.734 26.574 69.429 1.00 29.82 ? 63 LEU A O 1 +ATOM 503 C CB . LEU B 2 63 ? 19.468 25.473 68.183 1.00 29.44 ? 63 LEU A CB 1 +ATOM 504 C CG . LEU B 2 63 ? 20.961 25.611 67.840 1.00 29.04 ? 63 LEU A CG 1 +ATOM 505 C CD1 . LEU B 2 63 ? 21.693 24.385 68.185 1.00 28.32 ? 63 LEU A CD1 1 +ATOM 506 C CD2 . LEU B 2 63 ? 21.211 26.472 66.643 1.00 28.68 ? 63 LEU A CD2 1 +ATOM 507 N N . PRO B 2 64 ? 16.752 26.991 67.215 1.00 30.38 ? 64 PRO A N 1 +ATOM 508 C CA . PRO B 2 64 ? 15.282 26.905 67.110 1.00 29.49 ? 64 PRO A CA 1 +ATOM 509 C C . PRO B 2 64 ? 14.836 25.531 67.601 1.00 28.53 ? 64 PRO A C 1 +ATOM 510 O O . PRO B 2 64 ? 15.441 24.515 67.225 1.00 28.58 ? 64 PRO A O 1 +ATOM 511 C CB . PRO B 2 64 ? 15.062 27.174 65.630 1.00 29.57 ? 64 PRO A CB 1 +ATOM 512 C CG . PRO B 2 64 ? 16.311 27.820 65.094 1.00 29.57 ? 64 PRO A CG 1 +ATOM 513 C CD . PRO B 2 64 ? 17.421 27.241 65.919 1.00 29.37 ? 64 PRO A CD 1 +ATOM 514 N N . GLY B 2 65 ? 13.806 25.468 68.401 1.00 27.75 ? 65 GLY A N 1 +ATOM 515 C CA . GLY B 2 65 ? 13.249 24.254 68.941 1.00 28.16 ? 65 GLY A CA 1 +ATOM 516 C C . GLY B 2 65 ? 11.880 23.938 68.323 1.00 28.78 ? 65 GLY A C 1 +ATOM 517 O O . GLY B 2 65 ? 11.186 24.780 67.747 1.00 28.41 ? 65 GLY A O 1 +ATOM 518 N N . LYS B 2 66 ? 11.508 22.669 68.403 1.00 29.68 ? 66 LYS A N 1 +ATOM 519 C CA . LYS B 2 66 ? 10.237 22.102 67.960 1.00 31.02 ? 66 LYS A CA 1 +ATOM 520 C C . LYS B 2 66 ? 10.102 20.915 68.923 1.00 30.80 ? 66 LYS A C 1 +ATOM 521 O O . LYS B 2 66 ? 11.145 20.328 69.231 1.00 30.63 ? 66 LYS A O 1 +ATOM 522 C CB . LYS B 2 66 ? 10.094 21.488 66.599 1.00 32.32 ? 66 LYS A CB 1 +ATOM 523 C CG . LYS B 2 66 ? 9.634 22.318 65.430 1.00 34.34 ? 66 LYS A CG 1 +ATOM 524 C CD . LYS B 2 66 ? 9.591 23.836 65.699 1.00 35.98 ? 66 LYS A CD 1 +ATOM 525 C CE . LYS B 2 66 ? 9.251 24.513 64.332 1.00 36.88 ? 66 LYS A CE 1 +ATOM 526 N NZ . LYS B 2 66 ? 9.210 23.419 63.280 1.00 36.70 ? 66 LYS A NZ 1 +ATOM 527 N N . SER B 2 67 ? 8.902 20.649 69.326 1.00 30.93 ? 67 SER A N 1 +ATOM 528 C CA . SER B 2 67 ? 8.717 19.488 70.234 1.00 31.61 ? 67 SER A CA 1 +ATOM 529 C C . SER B 2 67 ? 9.134 18.224 69.492 1.00 32.14 ? 67 SER A C 1 +ATOM 530 O O . SER B 2 67 ? 8.614 17.968 68.365 1.00 33.89 ? 67 SER A O 1 +ATOM 531 C CB . SER B 2 67 ? 7.225 19.524 70.594 1.00 31.45 ? 67 SER A CB 1 +ATOM 532 O OG . SER B 2 67 ? 6.921 18.314 71.256 1.00 32.16 ? 67 SER A OG 1 +ATOM 533 N N . GLY B 2 68 ? 10.010 17.348 69.909 1.00 31.92 ? 68 GLY A N 1 +ATOM 534 C CA . GLY B 2 68 ? 10.305 16.183 69.042 1.00 31.60 ? 68 GLY A CA 1 +ATOM 535 C C . GLY B 2 68 ? 11.578 16.334 68.222 1.00 30.60 ? 68 GLY A C 1 +ATOM 536 O O . GLY B 2 68 ? 12.026 15.343 67.621 1.00 31.62 ? 68 GLY A O 1 +ATOM 537 N N . ARG B 2 69 ? 12.177 17.485 68.172 1.00 29.44 ? 69 ARG A N 1 +ATOM 538 C CA . ARG B 2 69 ? 13.413 17.733 67.401 1.00 28.73 ? 69 ARG A CA 1 +ATOM 539 C C . ARG B 2 69 ? 14.624 17.393 68.249 1.00 28.05 ? 69 ARG A C 1 +ATOM 540 O O . ARG B 2 69 ? 14.693 17.782 69.406 1.00 29.12 ? 69 ARG A O 1 +ATOM 541 C CB . ARG B 2 69 ? 13.461 19.187 66.884 1.00 27.49 ? 69 ARG A CB 1 +ATOM 542 C CG . ARG B 2 69 ? 14.841 19.511 66.265 1.00 26.40 ? 69 ARG A CG 1 +ATOM 543 C CD . ARG B 2 69 ? 14.818 20.947 65.951 1.00 25.31 ? 69 ARG A CD 1 +ATOM 544 N NE . ARG B 2 69 ? 13.951 21.291 64.836 1.00 25.22 ? 69 ARG A NE 1 +ATOM 545 C CZ . ARG B 2 69 ? 13.554 22.506 64.431 1.00 24.41 ? 69 ARG A CZ 1 +ATOM 546 N NH1 . ARG B 2 69 ? 13.844 23.672 65.013 1.00 23.71 ? 69 ARG A NH1 1 +ATOM 547 N NH2 . ARG B 2 69 ? 12.758 22.569 63.339 1.00 24.70 ? 69 ARG A NH2 1 +ATOM 548 N N . THR B 2 70 ? 15.598 16.666 67.859 1.00 27.49 ? 70 THR A N 1 +ATOM 549 C CA . THR B 2 70 ? 16.797 16.374 68.625 1.00 27.84 ? 70 THR A CA 1 +ATOM 550 C C . THR B 2 70 ? 17.963 17.063 67.924 1.00 27.79 ? 70 THR A C 1 +ATOM 551 O O . THR B 2 70 ? 17.963 17.089 66.656 1.00 27.72 ? 70 THR A O 1 +ATOM 552 C CB . THR B 2 70 ? 16.872 14.828 68.595 1.00 28.70 ? 70 THR A CB 1 +ATOM 553 O OG1 . THR B 2 70 ? 15.789 14.341 69.546 1.00 29.65 ? 70 THR A OG1 1 +ATOM 554 C CG2 . THR B 2 70 ? 18.222 14.453 69.026 1.00 31.82 ? 70 THR A CG2 1 +ATOM 555 N N . TRP B 2 71 ? 18.939 17.623 68.648 1.00 25.96 ? 71 TRP A N 1 +ATOM 556 C CA . TRP B 2 71 ? 20.093 18.249 67.999 1.00 23.60 ? 71 TRP A CA 1 +ATOM 557 C C . TRP B 2 71 ? 21.320 17.378 68.220 1.00 23.95 ? 71 TRP A C 1 +ATOM 558 O O . TRP B 2 71 ? 21.501 16.745 69.265 1.00 23.69 ? 71 TRP A O 1 +ATOM 559 C CB . TRP B 2 71 ? 20.357 19.646 68.485 1.00 22.17 ? 71 TRP A CB 1 +ATOM 560 C CG . TRP B 2 71 ? 19.395 20.674 68.047 1.00 22.05 ? 71 TRP A CG 1 +ATOM 561 C CD1 . TRP B 2 71 ? 18.251 21.081 68.668 1.00 21.75 ? 71 TRP A CD1 1 +ATOM 562 C CD2 . TRP B 2 71 ? 19.444 21.399 66.798 1.00 22.31 ? 71 TRP A CD2 1 +ATOM 563 N NE1 . TRP B 2 71 ? 17.623 22.073 67.950 1.00 21.76 ? 71 TRP A NE1 1 +ATOM 564 C CE2 . TRP B 2 71 ? 18.338 22.298 66.797 1.00 22.24 ? 71 TRP A CE2 1 +ATOM 565 C CE3 . TRP B 2 71 ? 20.376 21.406 65.749 1.00 21.75 ? 71 TRP A CE3 1 +ATOM 566 C CZ2 . TRP B 2 71 ? 18.096 23.233 65.781 1.00 22.33 ? 71 TRP A CZ2 1 +ATOM 567 C CZ3 . TRP B 2 71 ? 20.110 22.350 64.749 1.00 23.01 ? 71 TRP A CZ3 1 +ATOM 568 C CH2 . TRP B 2 71 ? 18.972 23.249 64.710 1.00 22.29 ? 71 TRP A CH2 1 +ATOM 569 N N . ARG B 2 72 ? 22.155 17.362 67.164 1.00 24.47 ? 72 ARG A N 1 +ATOM 570 C CA . ARG B 2 72 ? 23.437 16.599 67.232 1.00 24.59 ? 72 ARG A CA 1 +ATOM 571 C C . ARG B 2 72 ? 24.570 17.550 66.808 1.00 24.00 ? 72 ARG A C 1 +ATOM 572 O O . ARG B 2 72 ? 24.269 18.547 66.091 1.00 23.66 ? 72 ARG A O 1 +ATOM 573 C CB . ARG B 2 72 ? 23.482 15.293 66.453 1.00 24.84 ? 72 ARG A CB 1 +ATOM 574 C CG . ARG B 2 72 ? 22.651 14.276 67.252 1.00 26.16 ? 72 ARG A CG 1 +ATOM 575 C CD . ARG B 2 72 ? 22.627 13.035 66.459 1.00 28.09 ? 72 ARG A CD 1 +ATOM 576 N NE . ARG B 2 72 ? 22.055 11.946 67.201 1.00 29.89 ? 72 ARG A NE 1 +ATOM 577 C CZ . ARG B 2 72 ? 20.766 11.629 67.303 1.00 31.83 ? 72 ARG A CZ 1 +ATOM 578 N NH1 . ARG B 2 72 ? 19.784 12.328 66.658 1.00 32.45 ? 72 ARG A NH1 1 +ATOM 579 N NH2 . ARG B 2 72 ? 20.547 10.556 68.104 1.00 32.29 ? 72 ARG A NH2 1 +ATOM 580 N N . GLU B 2 73 ? 25.772 17.235 67.300 1.00 23.37 ? 73 GLU A N 1 +ATOM 581 C CA . GLU B 2 73 ? 26.902 18.128 66.925 1.00 23.33 ? 73 GLU A CA 1 +ATOM 582 C C . GLU B 2 73 ? 28.029 17.224 66.389 1.00 22.46 ? 73 GLU A C 1 +ATOM 583 O O . GLU B 2 73 ? 28.053 16.004 66.668 1.00 21.66 ? 73 GLU A O 1 +ATOM 584 C CB . GLU B 2 73 ? 27.395 18.963 68.123 1.00 23.72 ? 73 GLU A CB 1 +ATOM 585 C CG . GLU B 2 73 ? 27.601 18.050 69.380 1.00 25.53 ? 73 GLU A CG 1 +ATOM 586 C CD . GLU B 2 73 ? 28.339 18.662 70.546 1.00 26.82 ? 73 GLU A CD 1 +ATOM 587 O OE1 . GLU B 2 73 ? 29.471 19.083 70.290 1.00 27.10 ? 73 GLU A OE1 1 +ATOM 588 O OE2 . GLU B 2 73 ? 27.998 18.813 71.705 1.00 27.85 ? 73 GLU A OE2 1 +ATOM 589 N N . ALA B 2 74 ? 28.937 17.908 65.670 1.00 21.63 ? 74 ALA A N 1 +ATOM 590 C CA . ALA B 2 74 ? 30.139 17.270 65.097 1.00 20.32 ? 74 ALA A CA 1 +ATOM 591 C C . ALA B 2 74 ? 31.224 18.352 65.125 1.00 19.68 ? 74 ALA A C 1 +ATOM 592 O O . ALA B 2 74 ? 30.973 19.524 64.905 1.00 19.60 ? 74 ALA A O 1 +ATOM 593 C CB . ALA B 2 74 ? 29.921 16.553 63.775 1.00 19.23 ? 74 ALA A CB 1 +ATOM 594 N N . ASP B 2 75 ? 32.425 17.931 65.460 1.00 20.43 ? 75 ASP A N 1 +ATOM 595 C CA . ASP B 2 75 ? 33.597 18.805 65.478 1.00 21.65 ? 75 ASP A CA 1 +ATOM 596 C C . ASP B 2 75 ? 34.000 19.048 64.002 1.00 21.79 ? 75 ASP A C 1 +ATOM 597 O O . ASP B 2 75 ? 33.998 18.071 63.232 1.00 21.99 ? 75 ASP A O 1 +ATOM 598 C CB . ASP B 2 75 ? 34.824 18.077 66.030 1.00 22.17 ? 75 ASP A CB 1 +ATOM 599 C CG . ASP B 2 75 ? 34.869 18.096 67.558 1.00 23.37 ? 75 ASP A CG 1 +ATOM 600 O OD1 . ASP B 2 75 ? 33.712 18.283 68.055 1.00 23.92 ? 75 ASP A OD1 1 +ATOM 601 O OD2 . ASP B 2 75 ? 35.957 17.948 68.115 1.00 22.85 ? 75 ASP A OD2 1 +ATOM 602 N N . ILE B 2 76 ? 34.357 20.255 63.761 1.00 22.23 ? 76 ILE A N 1 +ATOM 603 C CA . ILE B 2 76 ? 34.782 20.719 62.439 1.00 23.71 ? 76 ILE A CA 1 +ATOM 604 C C . ILE B 2 76 ? 36.224 21.222 62.457 1.00 24.42 ? 76 ILE A C 1 +ATOM 605 O O . ILE B 2 76 ? 36.735 21.879 63.391 1.00 23.29 ? 76 ILE A O 1 +ATOM 606 C CB . ILE B 2 76 ? 33.769 21.810 61.896 1.00 24.22 ? 76 ILE A CB 1 +ATOM 607 C CG1 . ILE B 2 76 ? 32.329 21.177 61.734 1.00 24.16 ? 76 ILE A CG1 1 +ATOM 608 C CG2 . ILE B 2 76 ? 34.250 22.456 60.551 1.00 23.79 ? 76 ILE A CG2 1 +ATOM 609 C CD1 . ILE B 2 76 ? 32.230 20.171 60.558 1.00 23.86 ? 76 ILE A CD1 1 +ATOM 610 N N . ASN B 2 77 ? 36.900 20.910 61.332 1.00 25.30 ? 77 ASN A N 1 +ATOM 611 C CA . ASN B 2 77 ? 38.274 21.338 61.105 1.00 25.79 ? 77 ASN A CA 1 +ATOM 612 C C . ASN B 2 77 ? 39.232 20.622 62.090 1.00 26.00 ? 77 ASN A C 1 +ATOM 613 O O . ASN B 2 77 ? 40.217 21.339 62.377 1.00 27.49 ? 77 ASN A O 1 +ATOM 614 C CB . ASN B 2 77 ? 38.556 22.838 61.238 1.00 25.66 ? 77 ASN A CB 1 +ATOM 615 C CG . ASN B 2 77 ? 37.795 23.700 60.302 1.00 26.41 ? 77 ASN A CG 1 +ATOM 616 O OD1 . ASN B 2 77 ? 37.581 23.287 59.144 1.00 28.44 ? 77 ASN A OD1 1 +ATOM 617 N ND2 . ASN B 2 77 ? 37.297 24.881 60.617 1.00 26.39 ? 77 ASN A ND2 1 +ATOM 618 N N . TYR B 2 78 ? 38.969 19.410 62.464 1.00 25.30 ? 78 TYR A N 1 +ATOM 619 C CA . TYR B 2 78 ? 39.889 18.797 63.403 1.00 25.42 ? 78 TYR A CA 1 +ATOM 620 C C . TYR B 2 78 ? 40.940 17.950 62.701 1.00 25.60 ? 78 TYR A C 1 +ATOM 621 O O . TYR B 2 78 ? 40.451 17.171 61.888 1.00 25.50 ? 78 TYR A O 1 +ATOM 622 C CB . TYR B 2 78 ? 39.115 17.819 64.333 1.00 24.74 ? 78 TYR A CB 1 +ATOM 623 C CG . TYR B 2 78 ? 40.114 17.152 65.255 1.00 25.37 ? 78 TYR A CG 1 +ATOM 624 C CD1 . TYR B 2 78 ? 40.705 17.982 66.265 1.00 25.56 ? 78 TYR A CD1 1 +ATOM 625 C CD2 . TYR B 2 78 ? 40.463 15.800 65.176 1.00 24.45 ? 78 TYR A CD2 1 +ATOM 626 C CE1 . TYR B 2 78 ? 41.608 17.391 67.166 1.00 25.79 ? 78 TYR A CE1 1 +ATOM 627 C CE2 . TYR B 2 78 ? 41.378 15.228 66.032 1.00 24.25 ? 78 TYR A CE2 1 +ATOM 628 C CZ . TYR B 2 78 ? 41.951 16.025 67.018 1.00 25.57 ? 78 TYR A CZ 1 +ATOM 629 O OH . TYR B 2 78 ? 42.881 15.497 67.887 1.00 25.39 ? 78 TYR A OH 1 +ATOM 630 N N . THR B 2 79 ? 42.192 18.090 63.081 1.00 25.83 ? 79 THR A N 1 +ATOM 631 C CA . THR B 2 79 ? 43.241 17.249 62.481 1.00 26.73 ? 79 THR A CA 1 +ATOM 632 C C . THR B 2 79 ? 43.901 16.416 63.564 1.00 26.04 ? 79 THR A C 1 +ATOM 633 O O . THR B 2 79 ? 44.011 15.172 63.493 1.00 26.50 ? 79 THR A O 1 +ATOM 634 C CB . THR B 2 79 ? 44.346 18.196 61.948 1.00 28.14 ? 79 THR A CB 1 +ATOM 635 O OG1 . THR B 2 79 ? 43.546 18.947 61.052 1.00 30.39 ? 79 THR A OG1 1 +ATOM 636 C CG2 . THR B 2 79 ? 45.519 17.382 61.453 1.00 30.64 ? 79 THR A CG2 1 +ATOM 637 N N . SER B 2 80 ? 44.375 17.217 64.537 1.00 25.50 ? 80 SER A N 1 +ATOM 638 C CA . SER B 2 80 ? 44.986 16.591 65.736 1.00 25.44 ? 80 SER A CA 1 +ATOM 639 C C . SER B 2 80 ? 45.157 17.633 66.879 1.00 23.89 ? 80 SER A C 1 +ATOM 640 O O . SER B 2 80 ? 45.040 18.843 66.680 1.00 22.30 ? 80 SER A O 1 +ATOM 641 C CB . SER B 2 80 ? 46.310 15.847 65.478 1.00 26.23 ? 80 SER A CB 1 +ATOM 642 O OG . SER B 2 80 ? 47.293 16.885 65.222 1.00 27.54 ? 80 SER A OG 1 +ATOM 643 N N . GLY B 2 81 ? 45.473 16.985 68.017 1.00 23.75 ? 81 GLY A N 1 +ATOM 644 C CA . GLY B 2 81 ? 45.706 17.857 69.227 1.00 23.97 ? 81 GLY A CA 1 +ATOM 645 C C . GLY B 2 81 ? 44.401 17.895 70.051 1.00 23.67 ? 81 GLY A C 1 +ATOM 646 O O . GLY B 2 81 ? 43.559 16.956 69.965 1.00 23.78 ? 81 GLY A O 1 +ATOM 647 N N . PHE B 2 82 ? 44.340 18.942 70.838 1.00 23.26 ? 82 PHE A N 1 +ATOM 648 C CA . PHE B 2 82 ? 43.212 19.278 71.739 1.00 22.81 ? 82 PHE A CA 1 +ATOM 649 C C . PHE B 2 82 ? 42.068 19.676 70.792 1.00 22.07 ? 82 PHE A C 1 +ATOM 650 O O . PHE B 2 82 ? 42.381 20.092 69.675 1.00 21.03 ? 82 PHE A O 1 +ATOM 651 C CB . PHE B 2 82 ? 43.626 20.414 72.707 1.00 23.13 ? 82 PHE A CB 1 +ATOM 652 C CG . PHE B 2 82 ? 44.341 19.852 73.880 1.00 24.55 ? 82 PHE A CG 1 +ATOM 653 C CD1 . PHE B 2 82 ? 43.660 19.077 74.818 1.00 26.39 ? 82 PHE A CD1 1 +ATOM 654 C CD2 . PHE B 2 82 ? 45.715 19.985 74.017 1.00 25.28 ? 82 PHE A CD2 1 +ATOM 655 C CE1 . PHE B 2 82 ? 44.284 18.431 75.924 1.00 26.77 ? 82 PHE A CE1 1 +ATOM 656 C CE2 . PHE B 2 82 ? 46.390 19.365 75.083 1.00 25.47 ? 82 PHE A CE2 1 +ATOM 657 C CZ . PHE B 2 82 ? 45.687 18.621 76.028 1.00 25.91 ? 82 PHE A CZ 1 +ATOM 658 N N . ARG B 2 83 ? 40.824 19.592 71.201 1.00 22.25 ? 83 ARG A N 1 +ATOM 659 C CA . ARG B 2 83 ? 39.674 19.993 70.364 1.00 22.01 ? 83 ARG A CA 1 +ATOM 660 C C . ARG B 2 83 ? 39.613 21.486 70.181 1.00 22.63 ? 83 ARG A C 1 +ATOM 661 O O . ARG B 2 83 ? 40.027 22.207 71.111 1.00 23.72 ? 83 ARG A O 1 +ATOM 662 C CB . ARG B 2 83 ? 38.331 19.405 70.854 1.00 21.38 ? 83 ARG A CB 1 +ATOM 663 C CG . ARG B 2 83 ? 38.481 17.878 70.859 1.00 20.73 ? 83 ARG A CG 1 +ATOM 664 C CD . ARG B 2 83 ? 37.415 17.057 71.463 1.00 20.47 ? 83 ARG A CD 1 +ATOM 665 N NE . ARG B 2 83 ? 36.106 17.453 70.951 1.00 19.83 ? 83 ARG A NE 1 +ATOM 666 C CZ . ARG B 2 83 ? 35.021 17.411 71.704 1.00 19.37 ? 83 ARG A CZ 1 +ATOM 667 N NH1 . ARG B 2 83 ? 35.167 16.961 72.947 1.00 19.48 ? 83 ARG A NH1 1 +ATOM 668 N NH2 . ARG B 2 83 ? 33.889 17.858 71.205 1.00 18.39 ? 83 ARG A NH2 1 +ATOM 669 N N . ASN B 2 84 ? 39.102 21.986 69.064 1.00 22.15 ? 84 ASN A N 1 +ATOM 670 C CA . ASN B 2 84 ? 39.003 23.420 68.774 1.00 22.11 ? 84 ASN A CA 1 +ATOM 671 C C . ASN B 2 84 ? 37.625 23.956 69.098 1.00 21.41 ? 84 ASN A C 1 +ATOM 672 O O . ASN B 2 84 ? 36.835 23.278 69.751 1.00 21.74 ? 84 ASN A O 1 +ATOM 673 C CB . ASN B 2 84 ? 39.365 23.686 67.301 1.00 24.17 ? 84 ASN A CB 1 +ATOM 674 C CG . ASN B 2 84 ? 38.491 22.903 66.297 1.00 25.90 ? 84 ASN A CG 1 +ATOM 675 O OD1 . ASN B 2 84 ? 37.346 22.494 66.680 1.00 25.88 ? 84 ASN A OD1 1 +ATOM 676 N ND2 . ASN B 2 84 ? 38.962 22.655 65.047 1.00 25.34 ? 84 ASN A ND2 1 +ATOM 677 N N . SER B 2 85 ? 37.283 25.137 68.618 1.00 21.62 ? 85 SER A N 1 +ATOM 678 C CA . SER B 2 85 ? 35.972 25.748 68.872 1.00 22.51 ? 85 SER A CA 1 +ATOM 679 C C . SER B 2 85 ? 34.913 25.591 67.774 1.00 22.06 ? 85 SER A C 1 +ATOM 680 O O . SER B 2 85 ? 33.796 26.150 67.866 1.00 22.00 ? 85 SER A O 1 +ATOM 681 C CB . SER B 2 85 ? 36.244 27.244 69.028 1.00 23.13 ? 85 SER A CB 1 +ATOM 682 O OG . SER B 2 85 ? 37.204 27.496 70.049 1.00 24.31 ? 85 SER A OG 1 +ATOM 683 N N . ASP B 2 86 ? 35.238 24.833 66.780 1.00 22.03 ? 86 ASP A N 1 +ATOM 684 C CA . ASP B 2 86 ? 34.367 24.655 65.600 1.00 22.84 ? 86 ASP A CA 1 +ATOM 685 C C . ASP B 2 86 ? 33.401 23.503 65.679 1.00 21.79 ? 86 ASP A C 1 +ATOM 686 O O . ASP B 2 86 ? 33.878 22.391 65.942 1.00 21.99 ? 86 ASP A O 1 +ATOM 687 C CB . ASP B 2 86 ? 35.266 24.561 64.330 1.00 22.93 ? 86 ASP A CB 1 +ATOM 688 C CG . ASP B 2 86 ? 36.032 25.839 64.102 1.00 23.92 ? 86 ASP A CG 1 +ATOM 689 O OD1 . ASP B 2 86 ? 35.790 27.008 64.382 1.00 23.55 ? 86 ASP A OD1 1 +ATOM 690 O OD2 . ASP B 2 86 ? 37.131 25.627 63.533 1.00 26.08 ? 86 ASP A OD2 1 +ATOM 691 N N . ARG B 2 87 ? 32.156 23.849 65.454 1.00 21.03 ? 87 ARG A N 1 +ATOM 692 C CA . ARG B 2 87 ? 31.115 22.839 65.477 1.00 22.16 ? 87 ARG A CA 1 +ATOM 693 C C . ARG B 2 87 ? 29.978 23.080 64.461 1.00 21.44 ? 87 ARG A C 1 +ATOM 694 O O . ARG B 2 87 ? 29.535 24.157 64.100 1.00 21.70 ? 87 ARG A O 1 +ATOM 695 C CB . ARG B 2 87 ? 30.437 22.561 66.885 1.00 22.08 ? 87 ARG A CB 1 +ATOM 696 C CG . ARG B 2 87 ? 31.392 22.346 68.066 1.00 20.90 ? 87 ARG A CG 1 +ATOM 697 C CD . ARG B 2 87 ? 31.883 20.954 68.300 1.00 20.33 ? 87 ARG A CD 1 +ATOM 698 N NE . ARG B 2 87 ? 32.810 20.967 69.455 1.00 20.02 ? 87 ARG A NE 1 +ATOM 699 C CZ . ARG B 2 87 ? 34.065 21.361 69.538 1.00 20.00 ? 87 ARG A CZ 1 +ATOM 700 N NH1 . ARG B 2 87 ? 34.662 21.822 68.426 1.00 19.92 ? 87 ARG A NH1 1 +ATOM 701 N NH2 . ARG B 2 87 ? 34.744 21.263 70.659 1.00 18.79 ? 87 ARG A NH2 1 +ATOM 702 N N . ILE B 2 88 ? 29.498 21.898 64.094 1.00 22.49 ? 88 ILE A N 1 +ATOM 703 C CA . ILE B 2 88 ? 28.353 21.716 63.208 1.00 23.81 ? 88 ILE A CA 1 +ATOM 704 C C . ILE B 2 88 ? 27.241 21.097 64.102 1.00 22.60 ? 88 ILE A C 1 +ATOM 705 O O . ILE B 2 88 ? 27.435 20.082 64.785 1.00 22.52 ? 88 ILE A O 1 +ATOM 706 C CB . ILE B 2 88 ? 28.653 20.931 61.868 1.00 24.69 ? 88 ILE A CB 1 +ATOM 707 C CG1 . ILE B 2 88 ? 27.603 21.416 60.774 1.00 25.46 ? 88 ILE A CG1 1 +ATOM 708 C CG2 . ILE B 2 88 ? 28.721 19.388 61.959 1.00 24.49 ? 88 ILE A CG2 1 +ATOM 709 C CD1 . ILE B 2 88 ? 27.871 20.935 59.301 1.00 24.78 ? 88 ILE A CD1 1 +ATOM 710 N N . LEU B 2 89 ? 26.130 21.788 63.999 1.00 22.75 ? 89 LEU A N 1 +ATOM 711 C CA . LEU B 2 89 ? 24.886 21.446 64.700 1.00 23.68 ? 89 LEU A CA 1 +ATOM 712 C C . LEU B 2 89 ? 23.840 21.033 63.647 1.00 23.87 ? 89 LEU A C 1 +ATOM 713 O O . LEU B 2 89 ? 23.580 21.878 62.749 1.00 24.51 ? 89 LEU A O 1 +ATOM 714 C CB . LEU B 2 89 ? 24.399 22.633 65.582 1.00 24.27 ? 89 LEU A CB 1 +ATOM 715 C CG . LEU B 2 89 ? 24.965 22.754 67.007 1.00 24.02 ? 89 LEU A CG 1 +ATOM 716 C CD1 . LEU B 2 89 ? 24.604 21.459 67.737 1.00 24.47 ? 89 LEU A CD1 1 +ATOM 717 C CD2 . LEU B 2 89 ? 26.483 22.795 67.025 1.00 23.77 ? 89 LEU A CD2 1 +ATOM 718 N N . TYR B 2 90 ? 23.291 19.837 63.815 1.00 23.13 ? 90 TYR A N 1 +ATOM 719 C CA . TYR B 2 90 ? 22.233 19.345 62.888 1.00 22.32 ? 90 TYR A CA 1 +ATOM 720 C C . TYR B 2 90 ? 21.092 18.679 63.678 1.00 22.94 ? 90 TYR A C 1 +ATOM 721 O O . TYR B 2 90 ? 21.230 17.973 64.708 1.00 22.69 ? 90 TYR A O 1 +ATOM 722 C CB . TYR B 2 90 ? 22.773 18.443 61.809 1.00 19.66 ? 90 TYR A CB 1 +ATOM 723 C CG . TYR B 2 90 ? 23.421 17.224 62.377 1.00 18.77 ? 90 TYR A CG 1 +ATOM 724 C CD1 . TYR B 2 90 ? 24.682 17.267 62.960 1.00 19.22 ? 90 TYR A CD1 1 +ATOM 725 C CD2 . TYR B 2 90 ? 22.769 16.027 62.367 1.00 18.78 ? 90 TYR A CD2 1 +ATOM 726 C CE1 . TYR B 2 90 ? 25.324 16.122 63.465 1.00 18.99 ? 90 TYR A CE1 1 +ATOM 727 C CE2 . TYR B 2 90 ? 23.362 14.873 62.876 1.00 19.70 ? 90 TYR A CE2 1 +ATOM 728 C CZ . TYR B 2 90 ? 24.650 14.949 63.411 1.00 19.51 ? 90 TYR A CZ 1 +ATOM 729 O OH . TYR B 2 90 ? 25.199 13.781 63.856 1.00 21.33 ? 90 TYR A OH 1 +ATOM 730 N N . SER B 2 91 ? 19.912 19.045 63.139 1.00 24.13 ? 91 SER A N 1 +ATOM 731 C CA . SER B 2 91 ? 18.639 18.556 63.698 1.00 25.30 ? 91 SER A CA 1 +ATOM 732 C C . SER B 2 91 ? 18.151 17.330 62.928 1.00 26.59 ? 91 SER A C 1 +ATOM 733 O O . SER B 2 91 ? 18.565 16.924 61.826 1.00 27.70 ? 91 SER A O 1 +ATOM 734 C CB . SER B 2 91 ? 17.548 19.619 63.749 1.00 25.05 ? 91 SER A CB 1 +ATOM 735 O OG . SER B 2 91 ? 17.071 19.909 62.453 1.00 24.46 ? 91 SER A OG 1 +ATOM 736 N N . SER B 2 92 ? 17.211 16.684 63.575 1.00 26.87 ? 92 SER A N 1 +ATOM 737 C CA . SER B 2 92 ? 16.354 15.547 63.335 1.00 26.91 ? 92 SER A CA 1 +ATOM 738 C C . SER B 2 92 ? 15.749 15.662 61.925 1.00 27.71 ? 92 SER A C 1 +ATOM 739 O O . SER B 2 92 ? 15.742 14.721 61.100 1.00 29.18 ? 92 SER A O 1 +ATOM 740 C CB . SER B 2 92 ? 15.162 15.786 64.340 1.00 26.26 ? 92 SER A CB 1 +ATOM 741 O OG . SER B 2 92 ? 15.286 14.672 65.149 1.00 28.69 ? 92 SER A OG 1 +ATOM 742 N N . ASP B 2 93 ? 15.256 16.861 61.671 1.00 27.07 ? 93 ASP A N 1 +ATOM 743 C CA . ASP B 2 93 ? 14.583 17.352 60.489 1.00 26.59 ? 93 ASP A CA 1 +ATOM 744 C C . ASP B 2 93 ? 15.504 18.190 59.617 1.00 27.02 ? 93 ASP A C 1 +ATOM 745 O O . ASP B 2 93 ? 15.086 19.054 58.819 1.00 27.28 ? 93 ASP A O 1 +ATOM 746 C CB . ASP B 2 93 ? 13.278 18.015 60.888 1.00 26.46 ? 93 ASP A CB 1 +ATOM 747 C CG . ASP B 2 93 ? 13.508 19.177 61.840 1.00 27.29 ? 93 ASP A CG 1 +ATOM 748 O OD1 . ASP B 2 93 ? 14.552 19.407 62.466 1.00 26.96 ? 93 ASP A OD1 1 +ATOM 749 O OD2 . ASP B 2 93 ? 12.587 20.011 61.925 1.00 27.57 ? 93 ASP A OD2 1 +ATOM 750 N N . TRP B 2 94 ? 16.805 17.929 59.737 1.00 26.68 ? 94 TRP A N 1 +ATOM 751 C CA . TRP B 2 94 ? 17.856 18.518 58.955 1.00 26.92 ? 94 TRP A CA 1 +ATOM 752 C C . TRP B 2 94 ? 18.154 19.978 58.812 1.00 27.23 ? 94 TRP A C 1 +ATOM 753 O O . TRP B 2 94 ? 18.698 20.246 57.730 1.00 27.29 ? 94 TRP A O 1 +ATOM 754 C CB . TRP B 2 94 ? 17.904 17.843 57.509 1.00 26.76 ? 94 TRP A CB 1 +ATOM 755 C CG . TRP B 2 94 ? 17.773 16.375 57.782 1.00 26.14 ? 94 TRP A CG 1 +ATOM 756 C CD1 . TRP B 2 94 ? 16.653 15.610 57.667 1.00 26.10 ? 94 TRP A CD1 1 +ATOM 757 C CD2 . TRP B 2 94 ? 18.777 15.524 58.369 1.00 26.70 ? 94 TRP A CD2 1 +ATOM 758 N NE1 . TRP B 2 94 ? 16.920 14.331 58.116 1.00 26.92 ? 94 TRP A NE1 1 +ATOM 759 C CE2 . TRP B 2 94 ? 18.203 14.250 58.553 1.00 26.67 ? 94 TRP A CE2 1 +ATOM 760 C CE3 . TRP B 2 94 ? 20.108 15.725 58.723 1.00 26.88 ? 94 TRP A CE3 1 +ATOM 761 C CZ2 . TRP B 2 94 ? 18.881 13.192 59.086 1.00 26.86 ? 94 TRP A CZ2 1 +ATOM 762 C CZ3 . TRP B 2 94 ? 20.822 14.677 59.246 1.00 26.74 ? 94 TRP A CZ3 1 +ATOM 763 C CH2 . TRP B 2 94 ? 20.212 13.454 59.438 1.00 27.50 ? 94 TRP A CH2 1 +ATOM 764 N N . LEU B 2 95 ? 17.949 20.832 59.784 1.00 27.47 ? 95 LEU A N 1 +ATOM 765 C CA . LEU B 2 95 ? 18.350 22.255 59.794 1.00 27.82 ? 95 LEU A CA 1 +ATOM 766 C C . LEU B 2 95 ? 19.838 22.131 60.192 1.00 27.62 ? 95 LEU A C 1 +ATOM 767 O O . LEU B 2 95 ? 20.235 21.266 61.040 1.00 28.85 ? 95 LEU A O 1 +ATOM 768 C CB . LEU B 2 95 ? 17.597 23.085 60.832 1.00 29.40 ? 95 LEU A CB 1 +ATOM 769 C CG . LEU B 2 95 ? 16.075 23.339 60.888 1.00 30.01 ? 95 LEU A CG 1 +ATOM 770 C CD1 . LEU B 2 95 ? 15.662 24.252 62.077 1.00 29.16 ? 95 LEU A CD1 1 +ATOM 771 C CD2 . LEU B 2 95 ? 15.943 24.280 59.655 1.00 31.55 ? 95 LEU A CD2 1 +ATOM 772 N N . ILE B 2 96 ? 20.730 22.892 59.663 1.00 27.12 ? 96 ILE A N 1 +ATOM 773 C CA . ILE B 2 96 ? 22.163 22.871 59.896 1.00 26.60 ? 96 ILE A CA 1 +ATOM 774 C C . ILE B 2 96 ? 22.711 24.231 60.227 1.00 26.82 ? 96 ILE A C 1 +ATOM 775 O O . ILE B 2 96 ? 22.483 25.223 59.502 1.00 26.33 ? 96 ILE A O 1 +ATOM 776 C CB . ILE B 2 96 ? 22.877 22.252 58.648 1.00 27.21 ? 96 ILE A CB 1 +ATOM 777 C CG1 . ILE B 2 96 ? 22.099 20.951 58.362 1.00 28.06 ? 96 ILE A CG1 1 +ATOM 778 C CG2 . ILE B 2 96 ? 24.359 22.003 58.994 1.00 26.91 ? 96 ILE A CG2 1 +ATOM 779 C CD1 . ILE B 2 96 ? 22.361 20.046 57.151 1.00 29.34 ? 96 ILE A CD1 1 +ATOM 780 N N . TYR B 2 97 ? 23.384 24.226 61.397 1.00 26.75 ? 97 TYR A N 1 +ATOM 781 C CA . TYR B 2 97 ? 24.009 25.421 61.977 1.00 25.97 ? 97 TYR A CA 1 +ATOM 782 C C . TYR B 2 97 ? 25.476 25.147 62.252 1.00 26.56 ? 97 TYR A C 1 +ATOM 783 O O . TYR B 2 97 ? 26.090 24.055 62.382 1.00 26.89 ? 97 TYR A O 1 +ATOM 784 C CB . TYR B 2 97 ? 23.290 25.923 63.223 1.00 25.89 ? 97 TYR A CB 1 +ATOM 785 C CG . TYR B 2 97 ? 21.978 26.655 63.070 1.00 26.47 ? 97 TYR A CG 1 +ATOM 786 C CD1 . TYR B 2 97 ? 20.814 25.961 62.674 1.00 27.18 ? 97 TYR A CD1 1 +ATOM 787 C CD2 . TYR B 2 97 ? 21.799 27.995 63.331 1.00 27.15 ? 97 TYR A CD2 1 +ATOM 788 C CE1 . TYR B 2 97 ? 19.575 26.555 62.506 1.00 27.37 ? 97 TYR A CE1 1 +ATOM 789 C CE2 . TYR B 2 97 ? 20.572 28.668 63.209 1.00 27.53 ? 97 TYR A CE2 1 +ATOM 790 C CZ . TYR B 2 97 ? 19.478 27.925 62.787 1.00 28.30 ? 97 TYR A CZ 1 +ATOM 791 O OH . TYR B 2 97 ? 18.234 28.538 62.683 1.00 29.90 ? 97 TYR A OH 1 +ATOM 792 N N . LYS B 2 98 ? 26.096 26.342 62.355 1.00 27.63 ? 98 LYS A N 1 +ATOM 793 C CA . LYS B 2 98 ? 27.557 26.315 62.649 1.00 28.42 ? 98 LYS A CA 1 +ATOM 794 C C . LYS B 2 98 ? 27.888 27.312 63.753 1.00 27.77 ? 98 LYS A C 1 +ATOM 795 O O . LYS B 2 98 ? 27.197 28.328 63.997 1.00 27.90 ? 98 LYS A O 1 +ATOM 796 C CB . LYS B 2 98 ? 28.329 26.592 61.373 1.00 28.96 ? 98 LYS A CB 1 +ATOM 797 C CG . LYS B 2 98 ? 28.332 28.059 60.943 1.00 31.28 ? 98 LYS A CG 1 +ATOM 798 C CD . LYS B 2 98 ? 29.276 28.151 59.766 1.00 33.65 ? 98 LYS A CD 1 +ATOM 799 C CE . LYS B 2 98 ? 30.192 29.348 59.814 1.00 36.11 ? 98 LYS A CE 1 +ATOM 800 N NZ . LYS B 2 98 ? 31.363 28.927 58.923 1.00 38.67 ? 98 LYS A NZ 1 +ATOM 801 N N . THR B 2 99 ? 28.986 26.916 64.408 1.00 27.60 ? 99 THR A N 1 +ATOM 802 C CA . THR B 2 99 ? 29.520 27.743 65.534 1.00 26.66 ? 99 THR A CA 1 +ATOM 803 C C . THR B 2 99 ? 31.032 27.691 65.389 1.00 26.22 ? 99 THR A C 1 +ATOM 804 O O . THR B 2 99 ? 31.524 26.603 65.116 1.00 26.21 ? 99 THR A O 1 +ATOM 805 C CB . THR B 2 99 ? 29.072 27.388 67.009 1.00 25.92 ? 99 THR A CB 1 +ATOM 806 O OG1 . THR B 2 99 ? 29.668 28.298 67.991 1.00 25.99 ? 99 THR A OG1 1 +ATOM 807 C CG2 . THR B 2 99 ? 29.354 25.944 67.364 1.00 25.73 ? 99 THR A CG2 1 +ATOM 808 N N . THR B 2 100 ? 31.616 28.856 65.547 1.00 26.70 ? 100 THR A N 1 +ATOM 809 C CA . THR B 2 100 ? 33.091 28.894 65.506 1.00 27.29 ? 100 THR A CA 1 +ATOM 810 C C . THR B 2 100 ? 33.547 29.407 66.855 1.00 26.72 ? 100 THR A C 1 +ATOM 811 O O . THR B 2 100 ? 34.711 29.792 66.884 1.00 26.81 ? 100 THR A O 1 +ATOM 812 C CB . THR B 2 100 ? 33.649 29.755 64.302 1.00 27.37 ? 100 THR A CB 1 +ATOM 813 O OG1 . THR B 2 100 ? 32.859 30.975 64.386 1.00 28.42 ? 100 THR A OG1 1 +ATOM 814 C CG2 . THR B 2 100 ? 33.132 29.141 62.969 1.00 28.52 ? 100 THR A CG2 1 +ATOM 815 N N . ASP B 2 101 ? 32.650 29.448 67.851 1.00 26.89 ? 101 ASP A N 1 +ATOM 816 C CA . ASP B 2 101 ? 33.158 30.018 69.131 1.00 25.70 ? 101 ASP A CA 1 +ATOM 817 C C . ASP B 2 101 ? 32.654 29.245 70.313 1.00 25.11 ? 101 ASP A C 1 +ATOM 818 O O . ASP B 2 101 ? 32.280 29.760 71.332 1.00 24.69 ? 101 ASP A O 1 +ATOM 819 C CB . ASP B 2 101 ? 32.714 31.461 69.254 1.00 26.05 ? 101 ASP A CB 1 +ATOM 820 C CG . ASP B 2 101 ? 31.204 31.529 69.092 1.00 26.77 ? 101 ASP A CG 1 +ATOM 821 O OD1 . ASP B 2 101 ? 30.504 30.524 68.984 1.00 27.61 ? 101 ASP A OD1 1 +ATOM 822 O OD2 . ASP B 2 101 ? 30.678 32.631 69.037 1.00 27.40 ? 101 ASP A OD2 1 +ATOM 823 N N . HIS B 2 102 ? 32.621 27.982 70.131 1.00 25.75 ? 102 HIS A N 1 +ATOM 824 C CA . HIS B 2 102 ? 32.237 26.972 71.139 1.00 26.62 ? 102 HIS A CA 1 +ATOM 825 C C . HIS B 2 102 ? 30.880 27.304 71.697 1.00 28.38 ? 102 HIS A C 1 +ATOM 826 O O . HIS B 2 102 ? 30.767 27.564 72.887 1.00 28.21 ? 102 HIS A O 1 +ATOM 827 C CB . HIS B 2 102 ? 33.245 27.013 72.308 1.00 24.27 ? 102 HIS A CB 1 +ATOM 828 C CG . HIS B 2 102 ? 33.197 25.660 72.965 1.00 23.74 ? 102 HIS A CG 1 +ATOM 829 N ND1 . HIS B 2 102 ? 32.607 25.499 74.213 1.00 23.36 ? 102 HIS A ND1 1 +ATOM 830 C CD2 . HIS B 2 102 ? 33.700 24.485 72.570 1.00 22.69 ? 102 HIS A CD2 1 +ATOM 831 C CE1 . HIS B 2 102 ? 32.752 24.223 74.530 1.00 23.96 ? 102 HIS A CE1 1 +ATOM 832 N NE2 . HIS B 2 102 ? 33.415 23.578 73.575 1.00 23.29 ? 102 HIS A NE2 1 +ATOM 833 N N . TYR B 2 103 ? 29.920 27.297 70.771 1.00 30.26 ? 103 TYR A N 1 +ATOM 834 C CA . TYR B 2 103 ? 28.507 27.562 71.066 1.00 31.24 ? 103 TYR A CA 1 +ATOM 835 C C . TYR B 2 103 ? 28.178 28.971 71.616 1.00 32.53 ? 103 TYR A C 1 +ATOM 836 O O . TYR B 2 103 ? 27.117 29.051 72.256 1.00 32.76 ? 103 TYR A O 1 +ATOM 837 C CB . TYR B 2 103 ? 27.897 26.437 71.912 1.00 28.68 ? 103 TYR A CB 1 +ATOM 838 C CG . TYR B 2 103 ? 28.448 25.066 71.685 1.00 27.88 ? 103 TYR A CG 1 +ATOM 839 C CD1 . TYR B 2 103 ? 28.059 24.199 70.681 1.00 27.29 ? 103 TYR A CD1 1 +ATOM 840 C CD2 . TYR B 2 103 ? 29.439 24.601 72.557 1.00 27.90 ? 103 TYR A CD2 1 +ATOM 841 C CE1 . TYR B 2 103 ? 28.611 22.911 70.606 1.00 26.62 ? 103 TYR A CE1 1 +ATOM 842 C CE2 . TYR B 2 103 ? 30.035 23.329 72.485 1.00 27.12 ? 103 TYR A CE2 1 +ATOM 843 C CZ . TYR B 2 103 ? 29.588 22.502 71.463 1.00 26.71 ? 103 TYR A CZ 1 +ATOM 844 O OH . TYR B 2 103 ? 30.096 21.226 71.386 1.00 27.55 ? 103 TYR A OH 1 +ATOM 845 N N . GLN B 2 104 ? 29.006 29.934 71.329 1.00 34.03 ? 104 GLN A N 1 +ATOM 846 C CA . GLN B 2 104 ? 28.651 31.275 71.842 1.00 37.29 ? 104 GLN A CA 1 +ATOM 847 C C . GLN B 2 104 ? 27.590 31.772 70.841 1.00 36.84 ? 104 GLN A C 1 +ATOM 848 O O . GLN B 2 104 ? 26.516 32.326 71.098 1.00 36.24 ? 104 GLN A O 1 +ATOM 849 C CB . GLN B 2 104 ? 29.847 32.172 72.120 1.00 39.66 ? 104 GLN A CB 1 +ATOM 850 C CG . GLN B 2 104 ? 30.722 31.930 73.301 1.00 44.30 ? 104 GLN A CG 1 +ATOM 851 C CD . GLN B 2 104 ? 31.561 30.833 73.922 1.00 46.90 ? 104 GLN A CD 1 +ATOM 852 O OE1 . GLN B 2 104 ? 32.824 30.664 73.835 1.00 47.34 ? 104 GLN A OE1 1 +ATOM 853 N NE2 . GLN B 2 104 ? 30.914 29.913 74.727 1.00 47.76 ? 104 GLN A NE2 1 +ATOM 854 N N . THR B 2 105 ? 27.875 31.585 69.574 1.00 36.68 ? 105 THR A N 1 +ATOM 855 C CA . THR B 2 105 ? 26.983 32.025 68.486 1.00 36.07 ? 105 THR A CA 1 +ATOM 856 C C . THR B 2 105 ? 26.937 30.961 67.391 1.00 35.65 ? 105 THR A C 1 +ATOM 857 O O . THR B 2 105 ? 27.857 30.186 67.187 1.00 34.01 ? 105 THR A O 1 +ATOM 858 C CB . THR B 2 105 ? 27.277 33.497 67.998 1.00 35.32 ? 105 THR A CB 1 +ATOM 859 O OG1 . THR B 2 105 ? 28.576 33.538 67.361 1.00 35.20 ? 105 THR A OG1 1 +ATOM 860 C CG2 . THR B 2 105 ? 26.989 34.601 68.978 1.00 35.12 ? 105 THR A CG2 1 +ATOM 861 N N . PHE B 2 106 ? 25.782 30.984 66.716 1.00 36.68 ? 106 PHE A N 1 +ATOM 862 C CA . PHE B 2 106 ? 25.507 30.042 65.608 1.00 37.44 ? 106 PHE A CA 1 +ATOM 863 C C . PHE B 2 106 ? 24.950 30.751 64.391 1.00 39.14 ? 106 PHE A C 1 +ATOM 864 O O . PHE B 2 106 ? 24.192 31.716 64.586 1.00 40.48 ? 106 PHE A O 1 +ATOM 865 C CB . PHE B 2 106 ? 24.420 29.106 66.074 1.00 35.96 ? 106 PHE A CB 1 +ATOM 866 C CG . PHE B 2 106 ? 24.649 28.371 67.359 1.00 34.51 ? 106 PHE A CG 1 +ATOM 867 C CD1 . PHE B 2 106 ? 25.314 27.140 67.274 1.00 33.79 ? 106 PHE A CD1 1 +ATOM 868 C CD2 . PHE B 2 106 ? 24.218 28.940 68.562 1.00 33.83 ? 106 PHE A CD2 1 +ATOM 869 C CE1 . PHE B 2 106 ? 25.498 26.438 68.458 1.00 34.07 ? 106 PHE A CE1 1 +ATOM 870 C CE2 . PHE B 2 106 ? 24.415 28.237 69.736 1.00 33.75 ? 106 PHE A CE2 1 +ATOM 871 C CZ . PHE B 2 106 ? 25.044 26.973 69.683 1.00 34.11 ? 106 PHE A CZ 1 +ATOM 872 N N . THR B 2 107 ? 25.266 30.223 63.249 1.00 40.84 ? 107 THR A N 1 +ATOM 873 C CA . THR B 2 107 ? 24.860 30.710 61.913 1.00 41.72 ? 107 THR A CA 1 +ATOM 874 C C . THR B 2 107 ? 24.179 29.567 61.144 1.00 41.78 ? 107 THR A C 1 +ATOM 875 O O . THR B 2 107 ? 24.673 28.425 61.147 1.00 40.77 ? 107 THR A O 1 +ATOM 876 C CB . THR B 2 107 ? 26.080 31.213 61.052 1.00 42.22 ? 107 THR A CB 1 +ATOM 877 O OG1 . THR B 2 107 ? 26.433 32.479 61.668 1.00 43.40 ? 107 THR A OG1 1 +ATOM 878 C CG2 . THR B 2 107 ? 26.015 31.348 59.548 1.00 42.51 ? 107 THR A CG2 1 +ATOM 879 N N . LYS B 2 108 ? 23.065 29.985 60.552 1.00 42.25 ? 108 LYS A N 1 +ATOM 880 C CA . LYS B 2 108 ? 22.293 29.031 59.753 1.00 42.97 ? 108 LYS A CA 1 +ATOM 881 C C . LYS B 2 108 ? 23.136 28.708 58.527 1.00 43.11 ? 108 LYS A C 1 +ATOM 882 O O . LYS B 2 108 ? 23.750 29.624 57.967 1.00 42.35 ? 108 LYS A O 1 +ATOM 883 C CB . LYS B 2 108 ? 20.943 29.603 59.386 1.00 44.25 ? 108 LYS A CB 1 +ATOM 884 C CG . LYS B 2 108 ? 20.132 28.517 58.629 1.00 46.64 ? 108 LYS A CG 1 +ATOM 885 C CD . LYS B 2 108 ? 18.652 28.706 58.940 1.00 48.29 ? 108 LYS A CD 1 +ATOM 886 C CE . LYS B 2 108 ? 17.791 27.869 57.994 1.00 50.05 ? 108 LYS A CE 1 +ATOM 887 N NZ . LYS B 2 108 ? 16.664 27.317 58.847 1.00 51.56 ? 108 LYS A NZ 1 +ATOM 888 N N . ILE B 2 109 ? 23.211 27.465 58.143 1.00 44.02 ? 109 ILE A N 1 +ATOM 889 C CA . ILE B 2 109 ? 23.998 27.067 56.970 1.00 45.79 ? 109 ILE A CA 1 +ATOM 890 C C . ILE B 2 109 ? 22.912 26.497 56.046 1.00 47.52 ? 109 ILE A C 1 +ATOM 891 O O . ILE B 2 109 ? 22.794 26.782 54.865 1.00 48.84 ? 109 ILE A O 1 +ATOM 892 C CB . ILE B 2 109 ? 25.090 26.003 57.151 1.00 45.29 ? 109 ILE A CB 1 +ATOM 893 C CG1 . ILE B 2 109 ? 26.332 26.069 58.014 1.00 44.19 ? 109 ILE A CG1 1 +ATOM 894 C CG2 . ILE B 2 109 ? 25.087 24.888 56.094 1.00 46.01 ? 109 ILE A CG2 1 +ATOM 895 C CD1 . ILE B 2 109 ? 27.064 24.708 58.198 1.00 43.23 ? 109 ILE A CD1 1 +ATOM 896 N N . ARG B 2 110 ? 22.148 25.665 56.678 1.00 49.72 ? 110 ARG A N 1 +ATOM 897 C CA . ARG B 2 110 ? 21.016 24.913 56.102 1.00 52.00 ? 110 ARG A CA 1 +ATOM 898 C C . ARG B 2 110 ? 19.867 24.932 57.101 1.00 52.70 ? 110 ARG A C 1 +ATOM 899 O O . ARG B 2 110 ? 19.969 24.240 58.135 1.00 53.17 ? 110 ARG A O 1 +ATOM 900 C CB . ARG B 2 110 ? 21.598 23.540 55.759 1.00 53.40 ? 110 ARG A CB 1 +ATOM 901 C CG . ARG B 2 110 ? 21.426 23.025 54.324 1.00 54.48 ? 110 ARG A CG 1 +ATOM 902 C CD . ARG B 2 110 ? 20.193 22.190 54.354 1.00 56.14 ? 110 ARG A CD 1 +ATOM 903 N NE . ARG B 2 110 ? 20.486 20.775 54.669 1.00 57.70 ? 110 ARG A NE 1 +ATOM 904 C CZ . ARG B 2 110 ? 19.614 19.892 54.096 1.00 58.77 ? 110 ARG A CZ 1 +ATOM 905 N NH1 . ARG B 2 110 ? 18.553 20.421 53.448 1.00 59.00 ? 110 ARG A NH1 1 +ATOM 906 N NH2 . ARG B 2 110 ? 19.796 18.572 54.151 1.00 59.09 ? 110 ARG A NH2 1 +ATOM 907 O OXT . ARG B 2 110 ? 18.835 25.628 56.996 1.00 53.50 ? 110 ARG A OXT 1 +HETATM 908 S S . SO4 C 3 . ? 33.925 29.342 78.553 0.75 47.72 ? 150 SO4 C S 1 +HETATM 909 O O1 . SO4 C 3 . ? 32.866 28.367 78.187 0.75 47.54 ? 150 SO4 C O1 1 +HETATM 910 O O2 . SO4 C 3 . ? 33.249 30.605 79.072 0.75 48.78 ? 150 SO4 C O2 1 +HETATM 911 O O3 . SO4 C 3 . ? 34.868 28.848 79.580 0.75 47.34 ? 150 SO4 C O3 1 +HETATM 912 O O4 . SO4 C 3 . ? 34.633 29.820 77.319 0.75 48.10 ? 150 SO4 C O4 1 +HETATM 913 O O . HOH D 4 . ? 41.519 16.192 73.900 1.00 25.96 ? 205 HOH C O 1 +HETATM 914 O O . HOH D 4 . ? 43.100 19.829 80.060 1.00 51.28 ? 235 HOH C O 1 +HETATM 915 O O . HOH D 4 . ? 40.291 24.633 77.084 1.00 42.69 ? 240 HOH C O 1 +HETATM 916 O O . HOH D 4 . ? 32.016 25.532 79.951 1.00 54.82 ? 243 HOH C O 1 +HETATM 917 O O . HOH D 4 . ? 31.653 20.347 77.531 1.00 37.78 ? 254 HOH C O 1 +HETATM 918 O O . HOH D 4 . ? 32.951 29.513 76.040 1.00 51.37 ? 257 HOH C O 1 +HETATM 919 O O . HOH D 4 . ? 31.384 31.079 77.353 1.00 47.87 ? 275 HOH C O 1 +HETATM 920 O O . HOH D 4 . ? 31.861 27.315 76.034 1.00 59.02 ? 322 HOH C O 1 +HETATM 921 O O . HOH E 4 . ? 31.105 17.268 68.720 1.00 17.30 ? 200 HOH A O 1 +HETATM 922 O O . HOH E 4 . ? 29.733 14.559 69.360 1.00 27.62 ? 201 HOH A O 1 +HETATM 923 O O . HOH E 4 . ? 42.100 13.676 62.591 1.00 42.00 ? 202 HOH A O 1 +HETATM 924 O O . HOH E 4 . ? 22.094 32.535 60.535 1.00 42.14 ? 203 HOH A O 1 +HETATM 925 O O . HOH E 4 . ? 45.039 5.756 77.341 1.00 49.17 ? 204 HOH A O 1 +HETATM 926 O O . HOH E 4 . ? 36.796 17.750 61.988 1.00 24.07 ? 206 HOH A O 1 +HETATM 927 O O . HOH E 4 . ? 37.452 15.881 67.081 1.00 20.24 ? 207 HOH A O 1 +HETATM 928 O O . HOH E 4 . ? 29.232 9.358 73.061 1.00 34.01 ? 208 HOH A O 1 +HETATM 929 O O . HOH E 4 . ? 37.749 19.967 67.272 1.00 16.03 ? 209 HOH A O 1 +HETATM 930 O O . HOH E 4 . ? 19.845 8.864 51.915 1.00 45.13 ? 210 HOH A O 1 +HETATM 931 O O . HOH E 4 . ? 30.393 16.757 51.257 1.00 32.74 ? 211 HOH A O 1 +HETATM 932 O O . HOH E 4 . ? 22.895 10.811 68.777 1.00 41.86 ? 212 HOH A O 1 +HETATM 933 O O . HOH E 4 . ? 24.344 11.328 63.449 1.00 38.40 ? 213 HOH A O 1 +HETATM 934 O O . HOH E 4 . ? 19.892 15.308 65.189 1.00 30.88 ? 214 HOH A O 1 +HETATM 935 O O . HOH E 4 . ? 33.873 24.924 54.580 1.00 47.82 ? 215 HOH A O 1 +HETATM 936 O O . HOH E 4 . ? 32.254 10.451 76.795 1.00 43.86 ? 216 HOH A O 1 +HETATM 937 O O . HOH E 4 . ? 16.061 11.580 65.626 1.00 58.14 ? 218 HOH A O 1 +HETATM 938 O O . HOH E 4 . ? 17.521 31.029 62.283 1.00 48.69 ? 219 HOH A O 1 +HETATM 939 O O . HOH E 4 . ? 35.604 24.411 57.456 1.00 31.19 ? 220 HOH A O 1 +HETATM 940 O O . HOH E 4 . ? 24.895 11.473 72.865 1.00 50.22 ? 221 HOH A O 1 +HETATM 941 O O . HOH E 4 . ? 25.654 9.755 61.906 1.00 28.26 ? 222 HOH A O 1 +HETATM 942 O O . HOH E 4 . ? 40.780 14.775 60.737 1.00 28.38 ? 223 HOH A O 1 +HETATM 943 O O . HOH E 4 . ? 41.056 22.346 73.625 1.00 23.58 ? 225 HOH A O 1 +HETATM 944 O O . HOH E 4 . ? 18.602 17.873 71.328 1.00 26.24 ? 226 HOH A O 1 +HETATM 945 O O . HOH E 4 . ? 42.620 15.085 71.470 1.00 20.25 ? 227 HOH A O 1 +HETATM 946 O O . HOH E 4 . ? 29.936 31.329 65.942 1.00 53.94 ? 228 HOH A O 1 +HETATM 947 O O . HOH E 4 . ? 39.379 26.341 63.695 1.00 34.04 ? 229 HOH A O 1 +HETATM 948 O O . HOH E 4 . ? 32.383 8.582 54.780 1.00 57.79 ? 230 HOH A O 1 +HETATM 949 O O . HOH E 4 . ? 23.871 33.070 67.857 1.00 38.60 ? 231 HOH A O 1 +HETATM 950 O O . HOH E 4 . ? 29.649 9.469 64.872 1.00 35.02 ? 232 HOH A O 1 +HETATM 951 O O . HOH E 4 . ? 38.501 13.367 60.730 1.00 26.79 ? 233 HOH A O 1 +HETATM 952 O O . HOH E 4 . ? 31.221 32.200 61.856 1.00 57.95 ? 236 HOH A O 1 +HETATM 953 O O . HOH E 4 . ? 26.726 15.447 48.389 1.00 48.80 ? 237 HOH A O 1 +HETATM 954 O O . HOH E 4 . ? 36.967 28.891 65.472 1.00 38.59 ? 238 HOH A O 1 +HETATM 955 O O . HOH E 4 . ? 19.284 11.330 48.898 1.00 48.42 ? 239 HOH A O 1 +HETATM 956 O O . HOH E 4 . ? 14.618 21.115 69.945 1.00 36.84 ? 241 HOH A O 1 +HETATM 957 O O . HOH E 4 . ? 25.287 10.203 65.954 1.00 39.17 ? 242 HOH A O 1 +HETATM 958 O O . HOH E 4 . ? 19.694 13.512 62.571 1.00 43.59 ? 245 HOH A O 1 +HETATM 959 O O . HOH E 4 . ? 33.891 4.136 76.085 1.00 43.88 ? 246 HOH A O 1 +HETATM 960 O O . HOH E 4 . ? 44.991 23.174 62.415 1.00 52.41 ? 247 HOH A O 1 +HETATM 961 O O . HOH E 4 . ? 22.145 8.024 61.061 1.00 44.96 ? 248 HOH A O 1 +HETATM 962 O O . HOH E 4 . ? 24.709 19.059 75.366 1.00 38.36 ? 249 HOH A O 1 +HETATM 963 O O . HOH E 4 . ? 15.833 27.920 61.122 1.00 42.60 ? 250 HOH A O 1 +HETATM 964 O O . HOH E 4 . ? 19.639 31.522 75.397 1.00 35.77 ? 251 HOH A O 1 +HETATM 965 O O . HOH E 4 . ? 13.717 27.614 62.420 1.00 44.49 ? 252 HOH A O 1 +HETATM 966 O O . HOH E 4 . ? 36.934 3.080 60.708 1.00 45.79 ? 253 HOH A O 1 +HETATM 967 O O . HOH E 4 . ? 27.352 12.929 46.856 1.00 32.06 ? 255 HOH A O 1 +HETATM 968 O O . HOH E 4 . ? 40.743 24.153 64.003 1.00 54.66 ? 256 HOH A O 1 +HETATM 969 O O . HOH E 4 . ? 23.228 19.455 78.798 1.00 48.36 ? 258 HOH A O 1 +HETATM 970 O O . HOH E 4 . ? 30.258 6.447 65.032 1.00 44.13 ? 259 HOH A O 1 +HETATM 971 O O . HOH E 4 . ? 17.992 16.518 53.530 1.00 39.04 ? 260 HOH A O 1 +HETATM 972 O O . HOH E 4 . ? 28.493 5.503 71.703 1.00 50.69 ? 261 HOH A O 1 +HETATM 973 O O . HOH E 4 . ? 40.019 27.057 70.187 1.00 51.11 ? 262 HOH A O 1 +HETATM 974 O O . HOH E 4 . ? 12.444 25.738 63.476 1.00 44.75 ? 263 HOH A O 1 +HETATM 975 O O . HOH E 4 . ? 38.539 26.769 66.810 1.00 35.23 ? 264 HOH A O 1 +HETATM 976 O O . HOH E 4 . ? 11.538 23.918 61.587 1.00 45.48 ? 265 HOH A O 1 +HETATM 977 O O . HOH E 4 . ? 12.042 14.070 61.762 1.00 60.09 ? 266 HOH A O 1 +HETATM 978 O O . HOH E 4 . ? 9.643 18.615 61.070 1.00 51.57 ? 267 HOH A O 1 +HETATM 979 O O . HOH E 4 . ? 30.312 12.734 45.605 1.00 48.73 ? 268 HOH A O 1 +HETATM 980 O O . HOH E 4 . ? 28.326 14.508 43.771 1.00 55.73 ? 269 HOH A O 1 +HETATM 981 O O . HOH E 4 . ? 45.810 14.385 69.092 1.00 31.79 ? 270 HOH A O 1 +HETATM 982 O O . HOH E 4 . ? 40.732 6.025 77.005 1.00 47.94 ? 271 HOH A O 1 +HETATM 983 O O . HOH E 4 . ? 6.130 19.291 66.794 1.00 46.17 ? 273 HOH A O 1 +HETATM 984 O O . HOH E 4 . ? 36.920 28.203 61.416 1.00 45.87 ? 301 HOH A O 1 +HETATM 985 O O . HOH E 4 . ? 28.431 14.392 49.740 1.00 80.53 ? 302 HOH A O 1 +HETATM 986 O O . HOH E 4 . ? 21.853 34.993 68.047 1.00 46.79 ? 303 HOH A O 1 +HETATM 987 O O . HOH E 4 . ? 27.538 24.000 52.100 1.00 51.80 ? 304 HOH A O 1 +HETATM 988 O O . HOH E 4 . ? 26.855 16.710 72.805 1.00 41.67 ? 305 HOH A O 1 +HETATM 989 O O . HOH E 4 . ? 49.234 16.463 70.022 1.00 46.36 ? 306 HOH A O 1 +HETATM 990 O O . HOH E 4 . ? 20.448 32.414 64.029 1.00 62.04 ? 307 HOH A O 1 +HETATM 991 O O . HOH E 4 . ? 29.147 31.147 62.707 1.00 57.14 ? 308 HOH A O 1 +HETATM 992 O O . HOH E 4 . ? 14.228 30.493 77.693 1.00 43.66 ? 309 HOH A O 1 +HETATM 993 O O . HOH E 4 . ? 35.167 22.952 51.596 1.00 56.44 ? 310 HOH A O 1 +HETATM 994 O O . HOH E 4 . ? 19.639 30.122 79.566 1.00 55.54 ? 312 HOH A O 1 +HETATM 995 O O . HOH E 4 . ? 22.638 30.640 71.988 1.00 49.47 ? 313 HOH A O 1 +HETATM 996 O O . HOH E 4 . ? 24.482 31.113 73.957 1.00 60.61 ? 314 HOH A O 1 +HETATM 997 O O . HOH E 4 . ? 12.709 15.495 64.503 1.00 48.26 ? 315 HOH A O 1 +HETATM 998 O O . HOH E 4 . ? 43.831 2.381 74.701 1.00 65.69 ? 317 HOH A O 1 +HETATM 999 O O . HOH E 4 . ? 17.294 30.445 77.393 1.00 71.08 ? 318 HOH A O 1 +HETATM 1000 O O . HOH E 4 . ? 18.769 16.122 73.795 1.00 87.95 ? 319 HOH A O 1 +HETATM 1001 O O . HOH E 4 . ? 14.026 26.270 71.689 1.00 41.43 ? 320 HOH A O 1 +HETATM 1002 O O . HOH E 4 . ? 49.368 15.094 72.130 1.00 71.95 ? 324 HOH A O 1 +HETATM 1003 O O . HOH E 4 . ? 19.886 8.493 57.872 1.00 55.47 ? 325 HOH A O 1 +HETATM 1004 O O . HOH E 4 . ? 42.580 11.720 64.680 1.00 81.06 ? 328 HOH A O 1 +HETATM 1005 O O . HOH E 4 . ? 29.932 27.004 55.130 1.00 50.41 ? 329 HOH A O 1 +HETATM 1006 O O . HOH E 4 . ? 20.409 28.211 54.230 1.00 80.77 ? 330 HOH A O 1 +HETATM 1007 O O . HOH E 4 . ? 38.649 18.294 50.515 1.00 79.90 ? 331 HOH A O 1 +HETATM 1008 O O . HOH E 4 . ? 14.006 13.426 67.426 1.00 47.12 ? 332 HOH A O 1 +# diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index d11bc8ed..54ab0052 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -1,7 +1,5 @@ from pathlib import Path -from biotite.database.rcsb import fetch - from openfold3.core.data.io.sequence.template import ( A3mParser, parse_template_alignment, @@ -9,12 +7,14 @@ from openfold3.core.data.io.structure.cif import _load_ciffile from openfold3.core.data.primitives.structure.metadata import ( get_asym_id_to_canonical_seq_dict, + get_author_to_label_chain_ids, get_label_to_author_chain_id_dict, + resolve_author_to_label_chain_id, ) class TestTemplatePreprocessor: - def test_template_has_author_chain_id(self, tmp_path): + def test_template_has_author_chain_id(self): """ https://github.com/aqlaboratory/openfold-3/issues/101 @@ -32,22 +32,18 @@ def test_template_has_author_chain_id(self, tmp_path): template = templates[16] assert template.chain_id == "A" and template.entry_id == "1rnb" - fetch( - pdb_ids=template.entry_id, - format="cif", - target_path=tmp_path, - ) - - template_structure_file = tmp_path / f"{template.entry_id}.cif" + template_structure_file = Path(__file__).parent / f"{template.entry_id}.cif" cif_file = _load_ciffile(template_structure_file) chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) - - # template.chain_id is an author chain ID; map it to label asym_id label_to_author = get_label_to_author_chain_id_dict(cif_file) - author_to_label = {v: k for k, v in label_to_author.items()} - label_chain_id = author_to_label[template.chain_id] + author_to_label_chain_ids = get_author_to_label_chain_ids(label_to_author) + label_chain_id = resolve_author_to_label_chain_id( + author_to_label_chain_ids[template.chain_id], + author_chain_id=template.chain_id, + chain_id_seq_map=chain_id_seq_map, + ) template_sequence = chain_id_seq_map.get(label_chain_id) diff --git a/openfold3/tests/core/data/primitives/structure/test_metadata.py b/openfold3/tests/core/data/primitives/structure/test_metadata.py new file mode 100644 index 00000000..5f890cc1 --- /dev/null +++ b/openfold3/tests/core/data/primitives/structure/test_metadata.py @@ -0,0 +1,112 @@ +from unittest.mock import MagicMock + +import numpy as np +import pytest + +from openfold3.core.data.primitives.structure.metadata import ( + get_author_to_label_chain_ids, + get_label_to_author_chain_id_dict, + resolve_author_to_label_chain_id, +) + + +def _make_cif_file(asym_ids: list[str], author_ids: list[str]) -> MagicMock: + """Build a mock CIFFile whose pdbx_poly_seq_scheme has the given columns.""" + poly_scheme = MagicMock() + poly_scheme.__getitem__ = lambda self, key: { + "asym_id": MagicMock(as_array=lambda: np.array(asym_ids)), + "pdb_strand_id": MagicMock(as_array=lambda: np.array(author_ids)), + }[key] + + block = MagicMock() + block.__getitem__ = lambda self, key: {"pdbx_poly_seq_scheme": poly_scheme}[key] + + cif_file = MagicMock() + cif_file.block = block + return cif_file + + +class TestGetLabelToAuthorChainIdDict: + @pytest.mark.parametrize( + ("asym_ids", "author_ids", "expected"), + [ + pytest.param( + ["A", "A", "A"], ["X", "X", "X"], {"A": "X"}, id="single_chain" + ), + pytest.param( + ["A", "A", "B", "B", "C"], + ["X", "X", "Y", "Y", "Z"], + {"A": "X", "B": "Y", "C": "Z"}, + id="multiple_distinct_chains", + ), + pytest.param( + ["A", "A", "B", "B"], + ["X", "X", "X", "X"], + {"A": "X", "B": "X"}, + id="homomeric_chains", + ), + ], + ) + def test_label_to_author(self, asym_ids, author_ids, expected): + cif_file = _make_cif_file(asym_ids=asym_ids, author_ids=author_ids) + assert get_label_to_author_chain_id_dict(cif_file) == expected + + +class TestGetAuthorToLabelChainIds: + def test_single_chain(self): + """Single label → author entry produces a single-element list.""" + result = get_author_to_label_chain_ids({"A": "X"}) + assert result == {"X": ["A"]} + + def test_multiple_distinct_chains(self): + """Distinct author IDs each get their own list.""" + result = get_author_to_label_chain_ids({"A": "X", "B": "Y", "C": "Z"}) + assert result == {"X": ["A"], "Y": ["B"], "Z": ["C"]} + + def test_homomeric_chains(self): + """Multiple label asym_ids mapping to the same author ID are grouped.""" + result = get_author_to_label_chain_ids({"A": "X", "B": "X"}) + assert result == {"X": ["A", "B"]} + + def test_homomeric_chains_sorted(self): + """Grouped label IDs are sorted regardless of input order.""" + result = get_author_to_label_chain_ids({"C": "X", "A": "X", "B": "X"}) + assert result == {"X": ["A", "B", "C"]} + + +class TestResolveAuthorToLabelChainId: + def test_single_label(self): + """Single matching label is returned directly.""" + result = resolve_author_to_label_chain_id( + matching_labels=["A"], + author_chain_id="X", + chain_id_seq_map={"A": "MSEQ"}, + ) + assert result == "A" + + def test_homomeric_returns_first_sorted(self): + """For homomeric chains with identical sequences, returns the first label.""" + result = resolve_author_to_label_chain_id( + matching_labels=["A", "B", "C"], + author_chain_id="X", + chain_id_seq_map={"A": "MSEQ", "B": "MSEQ", "C": "MSEQ"}, + ) + assert result == "A" + + def test_homomeric_differing_sequences_raises(self): + """Raises ValueError when homomeric chains have different sequences.""" + with pytest.raises(ValueError, match="got 2 distinct sequences"): + resolve_author_to_label_chain_id( + matching_labels=["A", "B"], + author_chain_id="X", + chain_id_seq_map={"A": "MSEQ", "B": "MOTHER"}, + ) + + def test_homomeric_three_labels_two_distinct_raises(self): + """Raises ValueError even when only some of the sequences differ.""" + with pytest.raises(ValueError, match="got 2 distinct sequences"): + resolve_author_to_label_chain_id( + matching_labels=["A", "B", "C"], + author_chain_id="X", + chain_id_seq_map={"A": "MSEQ", "B": "MSEQ", "C": "OTHER"}, + ) From 865ec86b519fea328338243b55b19d2804ad3d1b Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Thu, 12 Feb 2026 16:45:50 +0000 Subject: [PATCH 06/19] simpler code, happier --- .../data/pipelines/preprocessing/template.py | 1 - .../data/primitives/structure/metadata.py | 4 -- .../pipelines/preprocessing/test_template.py | 1 - .../primitives/structure/test_metadata.py | 52 ++++++++----------- 4 files changed, 21 insertions(+), 37 deletions(-) diff --git a/openfold3/core/data/pipelines/preprocessing/template.py b/openfold3/core/data/pipelines/preprocessing/template.py index 6f9e74db..615e0519 100644 --- a/openfold3/core/data/pipelines/preprocessing/template.py +++ b/openfold3/core/data/pipelines/preprocessing/template.py @@ -1951,7 +1951,6 @@ def _preprocess_templates_for_query( ) label_chain_id = resolve_author_to_label_chain_id( author_to_label_chain_ids[template.chain_id], - author_chain_id=template.chain_id, chain_id_seq_map=chain_id_seq_map, ) diff --git a/openfold3/core/data/primitives/structure/metadata.py b/openfold3/core/data/primitives/structure/metadata.py index b723e2a8..94aa764c 100644 --- a/openfold3/core/data/primitives/structure/metadata.py +++ b/openfold3/core/data/primitives/structure/metadata.py @@ -370,7 +370,6 @@ def get_author_to_label_chain_ids( def resolve_author_to_label_chain_id( matching_labels: dict[str, list[str]], - author_chain_id: str, chain_id_seq_map: dict[str, str], ) -> str: """Resolve an author (pdb_strand_id) chain ID to a single label asym_id. @@ -383,8 +382,6 @@ def resolve_author_to_label_chain_id( Args: cif_file: Parsed mmCIF file containing the structure. - author_chain_id: - The author chain ID to resolve. asym_id_to_seq: Optional mapping from label asym_id to canonical sequence (as returned by :func:`get_asym_id_to_canonical_seq_dict`). @@ -403,7 +400,6 @@ def resolve_author_to_label_chain_id( if len(seqs) != 1: raise ValueError( f"Expected identical sequences for homomeric chains " - f"mapping to author ID '{author_chain_id}', " f"got {len(seqs)} distinct sequences" ) return matching_labels[0] diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index 54ab0052..1da6ff97 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -41,7 +41,6 @@ def test_template_has_author_chain_id(self): author_to_label_chain_ids = get_author_to_label_chain_ids(label_to_author) label_chain_id = resolve_author_to_label_chain_id( author_to_label_chain_ids[template.chain_id], - author_chain_id=template.chain_id, chain_id_seq_map=chain_id_seq_map, ) diff --git a/openfold3/tests/core/data/primitives/structure/test_metadata.py b/openfold3/tests/core/data/primitives/structure/test_metadata.py index 5f890cc1..bd42a259 100644 --- a/openfold3/tests/core/data/primitives/structure/test_metadata.py +++ b/openfold3/tests/core/data/primitives/structure/test_metadata.py @@ -53,25 +53,27 @@ def test_label_to_author(self, asym_ids, author_ids, expected): class TestGetAuthorToLabelChainIds: - def test_single_chain(self): - """Single label → author entry produces a single-element list.""" - result = get_author_to_label_chain_ids({"A": "X"}) - assert result == {"X": ["A"]} - - def test_multiple_distinct_chains(self): - """Distinct author IDs each get their own list.""" - result = get_author_to_label_chain_ids({"A": "X", "B": "Y", "C": "Z"}) - assert result == {"X": ["A"], "Y": ["B"], "Z": ["C"]} - - def test_homomeric_chains(self): - """Multiple label asym_ids mapping to the same author ID are grouped.""" - result = get_author_to_label_chain_ids({"A": "X", "B": "X"}) - assert result == {"X": ["A", "B"]} - - def test_homomeric_chains_sorted(self): - """Grouped label IDs are sorted regardless of input order.""" - result = get_author_to_label_chain_ids({"C": "X", "A": "X", "B": "X"}) - assert result == {"X": ["A", "B", "C"]} + @pytest.mark.parametrize( + ("label_to_author", "expected"), + [ + pytest.param({"A": "X"}, {"X": ["A"]}, id="single_chain"), + pytest.param( + {"A": "X", "B": "Y", "C": "Z"}, + {"X": ["A"], "Y": ["B"], "Z": ["C"]}, + id="multiple_distinct_chains", + ), + pytest.param( + {"A": "X", "B": "X"}, {"X": ["A", "B"]}, id="homomeric_chains" + ), + pytest.param( + {"C": "X", "A": "X", "B": "X"}, + {"X": ["A", "B", "C"]}, + id="homomeric_chains_sorted", + ), + ], + ) + def test_author_to_labels(self, label_to_author, expected): + assert get_author_to_label_chain_ids(label_to_author) == expected class TestResolveAuthorToLabelChainId: @@ -79,7 +81,6 @@ def test_single_label(self): """Single matching label is returned directly.""" result = resolve_author_to_label_chain_id( matching_labels=["A"], - author_chain_id="X", chain_id_seq_map={"A": "MSEQ"}, ) assert result == "A" @@ -88,7 +89,6 @@ def test_homomeric_returns_first_sorted(self): """For homomeric chains with identical sequences, returns the first label.""" result = resolve_author_to_label_chain_id( matching_labels=["A", "B", "C"], - author_chain_id="X", chain_id_seq_map={"A": "MSEQ", "B": "MSEQ", "C": "MSEQ"}, ) assert result == "A" @@ -98,15 +98,5 @@ def test_homomeric_differing_sequences_raises(self): with pytest.raises(ValueError, match="got 2 distinct sequences"): resolve_author_to_label_chain_id( matching_labels=["A", "B"], - author_chain_id="X", chain_id_seq_map={"A": "MSEQ", "B": "MOTHER"}, ) - - def test_homomeric_three_labels_two_distinct_raises(self): - """Raises ValueError even when only some of the sequences differ.""" - with pytest.raises(ValueError, match="got 2 distinct sequences"): - resolve_author_to_label_chain_id( - matching_labels=["A", "B", "C"], - author_chain_id="X", - chain_id_seq_map={"A": "MSEQ", "B": "MSEQ", "C": "OTHER"}, - ) From b29f1f6958236a0bde405d8ec1b4323ba1ed9d87 Mon Sep 17 00:00:00 2001 From: Gergo Nikolenyi <47091330+gnikolenyi@users.noreply.github.com> Date: Fri, 13 Mar 2026 04:05:55 +0000 Subject: [PATCH 07/19] Add remapping logic to the colabfold pipeline and remove from template pipeline. --- .../data/pipelines/preprocessing/template.py | 17 +- .../core/data/tools/colabfold_msa_server.py | 146 +++++++++++++----- 2 files changed, 111 insertions(+), 52 deletions(-) diff --git a/openfold3/core/data/pipelines/preprocessing/template.py b/openfold3/core/data/pipelines/preprocessing/template.py index 615e0519..4221c08b 100644 --- a/openfold3/core/data/pipelines/preprocessing/template.py +++ b/openfold3/core/data/pipelines/preprocessing/template.py @@ -74,11 +74,8 @@ from openfold3.core.data.primitives.structure.component import BiotiteCCDWrapper from openfold3.core.data.primitives.structure.metadata import ( get_asym_id_to_canonical_seq_dict, - get_author_to_label_chain_ids, get_cif_block, - get_label_to_author_chain_id_dict, get_release_date, - resolve_author_to_label_chain_id, ) from openfold3.core.data.primitives.structure.template import clean_template_atom_array from openfold3.core.data.resources.residues import ( @@ -1944,19 +1941,7 @@ def _preprocess_templates_for_query( "Residue-wise template alignment missing for" f" {template.entry_id} {template.chain_id}. Realigning." ) - # template.chain_id is an author chain ID; map it to label asym_id - label_to_author = get_label_to_author_chain_id_dict(cif_file) - author_to_label_chain_ids = get_author_to_label_chain_ids( - label_to_author - ) - label_chain_id = resolve_author_to_label_chain_id( - author_to_label_chain_ids[template.chain_id], - chain_id_seq_map=chain_id_seq_map, - ) - - template_sequence = chain_id_seq_map.get(label_chain_id) - - template_sequence = chain_id_seq_map.get(label_chain_id) + template_sequence = chain_id_seq_map.get(template.chain_id) if template_sequence is None: # TODO: add warning - the chain ID from the alignment is not # present in the structure file diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index be95746f..8b0b6cf5 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -29,6 +29,8 @@ import numpy as np import pandas as pd import requests +from biotite.database.rcsb import fetch +from biotite.structure.io.pdbx import CIFFile from pydantic import BaseModel, model_validator from pydantic import ConfigDict as PydanticConfigDict from pydantic_core import Url @@ -37,6 +39,10 @@ from openfold3.core.config import config_utils from openfold3.core.data.io.sequence.msa import parse_a3m from openfold3.core.data.primitives.sequence.hash import get_sequence_hash +from openfold3.core.data.primitives.structure.metadata import ( + get_author_to_label_chain_ids, + get_label_to_author_chain_id_dict, +) from openfold3.core.data.resources.residues import MoleculeType from openfold3.projects.of3_all_atom.config.inference_query_format import ( InferenceQuerySet, @@ -684,7 +690,6 @@ def __init__( def query_format_main(self): """Submits queries and formats the outputs for main MSAs.""" # Submit query for main MSAs - # TODO: add template alignments fetching code here by setting use_templates=True # TODO: replace prints with proper logging if len(self.colabfold_mapper.seqs) == 0: print("No protein sequences found for main MSA generation. Skipping...") @@ -709,7 +714,25 @@ def query_format_main(self): template_alignments_path = self.output_directory / "template" template_alignments_path.mkdir(parents=True, exist_ok=True) - # Read template alignments if the file exists and has content + # 1) Save MSA a3m/npz files + for rep_id, aln in zip( + self.colabfold_mapper.rep_ids, a3m_lines_main, strict=False + ): + rep_dir = main_alignments_path / str(rep_id) + + if "a3m" in self.msa_file_format: + rep_dir.mkdir(parents=True, exist_ok=True) + a3m_file = rep_dir / "colabfold_main.a3m" + with open(a3m_file, "w") as f: + f.write(aln) + + if "npz" in self.msa_file_format: + npz_file = Path(f"{rep_dir}.npz") + msas = {"colabfold_main": parse_a3m(aln)} + msas_preparsed = {k: v.to_dict() for k, v in msas.items()} + np.savez_compressed(npz_file, **msas_preparsed) + + # 2) Read raw template alignments and collect unique PDB IDs template_alignments_file = self.output_directory / "raw/main/pdb70.m8" if ( template_alignments_file.exists() @@ -725,47 +748,98 @@ def query_format_main(self): # Create empty DataFrame with expected column structure (at least column 0) # to match the structure when file is read with header=None. logger.warning( - "Colabfold returned no templates. \ - Proceeding without template alignments for this batch." + "Colabfold returned no templates. " + "Proceeding without template alignments for this batch." ) template_alignments = pd.DataFrame() m_with_templates = set() - for rep_id, aln in zip( - self.colabfold_mapper.rep_ids, a3m_lines_main, strict=False - ): - rep_dir = main_alignments_path / str(rep_id) - template_rep_dir = template_alignments_path / str(rep_id) - - # TODO: add code for which format to save the MSA in - # If save as a3m... - if "a3m" in self.msa_file_format: - rep_dir.mkdir(parents=True, exist_ok=True) - a3m_file = rep_dir / "colabfold_main.a3m" - with open(a3m_file, "w") as f: - f.write(aln) + if len(template_alignments) == 0: + return - # If save as npz... - if "npz" in self.msa_file_format: - npz_file = Path(f"{rep_dir}.npz") - msas = {"colabfold_main": parse_a3m(aln)} - msas_preparsed = {} - for k, v in msas.items(): - msas_preparsed[k] = v.to_dict() - np.savez_compressed(npz_file, **msas_preparsed) + max_templates_per_chain = 25 - # Format template alignments + # Gather unique PDB entry IDs from the top-n rows per chain + unique_pdb_ids = set() + for rep_id in self.colabfold_mapper.rep_ids: m_i = self.colabfold_mapper.rep_id_to_m[rep_id] - if m_i in m_with_templates and len(template_alignments) > 0: - template_rep_dir.mkdir(parents=True, exist_ok=True) - template_alignment_file = template_rep_dir / "colabfold_template.m8" - template_alignment = template_alignments[template_alignments[0] == m_i] - template_alignment.to_csv( - template_alignment_file, - sep="\t", - header=False, - index=False, - ) + if m_i not in m_with_templates: + continue + chain_alns = template_alignments[template_alignments[0] == m_i] + top_n = chain_alns.head(max_templates_per_chain) + # Column 1 = template_id, e.g. "4pqx_A" -> entry_id = "4pqx" + entry_ids = top_n[1].str.split("_").str[0] + unique_pdb_ids.update(entry_ids) + + # 3) Download CIF files for all unique PDB IDs + cif_dir = self.output_directory / "template_cifs_tmp" + cif_dir.mkdir(parents=True, exist_ok=True) + + pdb_ids_to_download = [ + pdb_id + for pdb_id in unique_pdb_ids + if not (cif_dir / f"{pdb_id}.cif").exists() + ] + if pdb_ids_to_download: + for pdb_id in tqdm(pdb_ids_to_download, desc="Downloading template CIFs"): + fetch(pdb_id, format="cif", target_path=cif_dir) + + # 4) Build author->label chain ID maps and remap + save templates + # Cache per entry_id so we don't re-parse CIFs + author_to_label_cache: dict[str, dict[str, list[str]]] = {} + + for rep_id in self.colabfold_mapper.rep_ids: + m_i = self.colabfold_mapper.rep_id_to_m[rep_id] + if m_i not in m_with_templates: + continue + + chain_alns = template_alignments[template_alignments[0] == m_i] + top_n = chain_alns.head(max_templates_per_chain).copy() + + # Remap author chain IDs -> label chain IDs + remapped_template_ids = [] + for template_id in top_n[1]: + entry_id, author_chain_id = template_id.split("_") + + if entry_id not in author_to_label_cache: + cif_path = cif_dir / f"{entry_id}.cif" + if cif_path.exists(): + cif_file = CIFFile.read(cif_path) + label_to_author = get_label_to_author_chain_id_dict(cif_file) + author_to_label_cache[entry_id] = get_author_to_label_chain_ids( + label_to_author + ) + else: + logger.warning( + f"CIF file not found for {entry_id}, skipping remap" + ) + author_to_label_cache[entry_id] = {} + + a2l = author_to_label_cache[entry_id] + if author_chain_id in a2l: + # first (smallest) label ID + label_chain_id = a2l[author_chain_id][0] + else: + logger.warning( + f"Author chain {author_chain_id} not found in {entry_id}, " + "keeping as-is" + ) + label_chain_id = author_chain_id + + remapped_template_ids.append(f"{entry_id}_{label_chain_id}") + + top_n[1] = remapped_template_ids + + # 5) Save remapped m8 + template_rep_dir = template_alignments_path / str(rep_id) + template_rep_dir.mkdir(parents=True, exist_ok=True) + template_alignment_file = template_rep_dir / "colabfold_template.m8" + top_n.to_csv( + template_alignment_file, + sep="\t", + header=False, + index=False, + ) def query_format_paired(self): """Submits queries and formats the outputs for paired MSAs.""" From a78196f72ff956904316c2a18f0f990967ce41f9 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 18 Mar 2026 15:49:36 +0000 Subject: [PATCH 08/19] refactor the PR slightly --- .../data/primitives/structure/metadata.py | 31 +- .../core/data/tools/colabfold_msa_server.py | 227 +- .../data/pipelines/preprocessing/1rnb.cif | 3227 +---------------- .../pipelines/preprocessing/test_template.py | 17 +- .../data/tools/test_colabfold_msa_server.py | 99 + 5 files changed, 414 insertions(+), 3187 deletions(-) create mode 100644 openfold3/tests/core/data/tools/test_colabfold_msa_server.py diff --git a/openfold3/core/data/primitives/structure/metadata.py b/openfold3/core/data/primitives/structure/metadata.py index 94aa764c..4b3e3e14 100644 --- a/openfold3/core/data/primitives/structure/metadata.py +++ b/openfold3/core/data/primitives/structure/metadata.py @@ -354,8 +354,9 @@ def get_author_to_label_chain_ids( chains. The returned lists are sorted by label asym_id for determinism. Args: - cif_file: - Parsed mmCIF file containing the structure. + label_to_author: + Dictionary mapping label asym IDs to author chain IDs, as returned + by :func:`get_label_to_author_chain_id_dict`. Returns: A dictionary mapping author chain IDs to sorted lists of label asym IDs. @@ -369,30 +370,30 @@ def get_author_to_label_chain_ids( def resolve_author_to_label_chain_id( - matching_labels: dict[str, list[str]], + matching_labels: list[str], chain_id_seq_map: dict[str, str], ) -> str: """Resolve an author (pdb_strand_id) chain ID to a single label asym_id. For homomeric chains, multiple label asym_ids share the same author chain - ID. This function returns the lexicographically smallest label asym_id. - When *asym_id_to_seq* is provided, it additionally verifies that all - matching label chains carry the same canonical sequence. + ID. This function returns the lexicographically smallest label asym_id + and verifies that all matching label chains carry the same canonical + sequence. Args: - cif_file: - Parsed mmCIF file containing the structure. - asym_id_to_seq: - Optional mapping from label asym_id to canonical sequence - (as returned by :func:`get_asym_id_to_canonical_seq_dict`). - When provided, an error is raised if homomeric chains have - differing sequences. + matching_labels: + Sorted list of label asym_ids that map to the same author chain ID, + as returned by indexing into the result of + :func:`get_author_to_label_chain_ids`. + chain_id_seq_map: + Mapping from label asym_id to canonical sequence (as returned by + :func:`get_asym_id_to_canonical_seq_dict`). Used to verify that + homomeric chains carry the same sequence. Returns: - The label asym_id corresponding to *author_chain_id*. + The lexicographically smallest label asym_id. Raises: - KeyError: If *author_chain_id* is not found. ValueError: If homomeric chains have differing sequences. """ if len(matching_labels) > 1: diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index 8b0b6cf5..21eda77b 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -29,8 +29,6 @@ import numpy as np import pandas as pd import requests -from biotite.database.rcsb import fetch -from biotite.structure.io.pdbx import CIFFile from pydantic import BaseModel, model_validator from pydantic import ConfigDict as PydanticConfigDict from pydantic_core import Url @@ -39,10 +37,6 @@ from openfold3.core.config import config_utils from openfold3.core.data.io.sequence.msa import parse_a3m from openfold3.core.data.primitives.sequence.hash import get_sequence_hash -from openfold3.core.data.primitives.structure.metadata import ( - get_author_to_label_chain_ids, - get_label_to_author_chain_id_dict, -) from openfold3.core.data.resources.residues import MoleculeType from openfold3.projects.of3_all_atom.config.inference_query_format import ( InferenceQuerySet, @@ -648,6 +642,140 @@ def save_colabfold_mappings( ) +_RCSB_GRAPHQL_URL = "https://data.rcsb.org/graphql" + +_CHAIN_MAPPING_QUERY = """ +query($ids: [String!]!) { + entries(entry_ids: $ids) { + rcsb_id + polymer_entities { + rcsb_polymer_entity_container_identifiers { + asym_ids + auth_asym_ids + } + } + } +} +""" + + +def fetch_author_to_label_chain_ids( + pdb_ids: set[str], +) -> dict[str, dict[str, list[str]]]: + """Fetch author-to-label chain ID mappings from the RCSB PDB GraphQL API. + + Makes a single batched request for all PDB IDs and returns a nested dict + mapping ``entry_id`` → ``author_chain_id`` → ``[label_asym_ids]``. + + Args: + pdb_ids: Set of PDB entry IDs (e.g. ``{"4pqx", "1rnb"}``). + + Returns: + Nested dict: ``entry_id`` (lower-case) → ``author_chain_id`` → + sorted list of ``label_asym_ids``. + + Raises: + RuntimeError: If the RCSB API request fails. + """ + if not pdb_ids: + return {} + + try: + resp = requests.post( + _RCSB_GRAPHQL_URL, + json={ + "query": _CHAIN_MAPPING_QUERY, + "variables": {"ids": sorted(pdb_ids)}, + }, + timeout=30, + ) + resp.raise_for_status() + except Exception as e: + raise RuntimeError( + f"Failed to fetch chain ID mappings from RCSB for " + f"{len(pdb_ids)} entries. Cannot proceed without chain ID " + f"re-mapping." + ) from e + + data = resp.json().get("data", {}) + entries = data.get("entries") or [] + + result: dict[str, dict[str, list[str]]] = {} + for entry in entries: + entry_id = entry["rcsb_id"].lower() + author_to_labels: dict[str, list[str]] = {} + for entity in entry.get("polymer_entities") or []: + ids = entity["rcsb_polymer_entity_container_identifiers"] + for asym_id, auth_id in zip( + ids["asym_ids"], ids["auth_asym_ids"], strict=True + ): + author_to_labels.setdefault(auth_id, []).append(asym_id) + # Sort label lists for determinism + for labels in author_to_labels.values(): + labels.sort() + result[entry_id] = author_to_labels + + return result + + +def remap_colabfold_template_chain_ids( + template_alignments: pd.DataFrame, + m_with_templates: set[int], + rep_ids: list[str], + rep_id_to_m: dict[str, int], +) -> dict[str, pd.DataFrame]: + """Remap author chain IDs to label (``label_asym_id``) chain IDs. + + ColabFold returns template IDs with author-assigned chain IDs + (``pdb_strand_id``), but the rest of the pipeline expects mmCIF + ``label_asym_id``. This function queries the RCSB PDB API to obtain + the mapping and rewrites the template IDs. + + Args: + template_alignments: Raw template alignment DataFrame from ``pdb70.m8``. + m_with_templates: Set of ColabFold M-indices that have template hits. + rep_ids: List of representative chain IDs. + rep_id_to_m: Mapping from representative ID to ColabFold M-index. + + Returns: + Dictionary mapping ``rep_id`` to a DataFrame with remapped template IDs. + """ + # Collect DataFrames per rep_id and accumulate unique PDB IDs + per_rep: dict[str, pd.DataFrame] = {} + unique_pdb_ids: set[str] = set() + for rep_id in rep_ids: + m_i = rep_id_to_m[rep_id] + if m_i not in m_with_templates: + continue + chain_alns = template_alignments[template_alignments[0] == m_i] + top_n = chain_alns.copy() + per_rep[rep_id] = top_n + unique_pdb_ids.update(top_n[1].str.split("_").str[0]) + + # Fetch author->label mappings in one API call + author_to_label_maps = fetch_author_to_label_chain_ids(unique_pdb_ids) + + # Remap chain IDs + for top_n in per_rep.values(): + remapped_ids = [] + for template_id in top_n[1]: + entry_id, author_chain_id = template_id.split("_") + + author_to_label = author_to_label_maps.get(entry_id, {}) + if author_chain_id not in author_to_label: + raise RuntimeError( + f"Author chain {author_chain_id} not found in {entry_id}. " + f"Available author chains: {sorted(author_to_label.keys())}" + ) + label_chain_id = author_to_label[author_chain_id][0] + + remapped_ids.append(f"{entry_id}_{label_chain_id}") + + top_n[1] = remapped_ids + + return per_rep + + class ColabFoldQueryRunner: """Class to run queries on the ColabFold MSA server. @@ -757,85 +885,20 @@ def query_format_main(self): if len(template_alignments) == 0: return - max_templates_per_chain = 25 - - # Gather unique PDB entry IDs from the top-n rows per chain - unique_pdb_ids = set() - for rep_id in self.colabfold_mapper.rep_ids: - m_i = self.colabfold_mapper.rep_id_to_m[rep_id] - if m_i not in m_with_templates: - continue - chain_alns = template_alignments[template_alignments[0] == m_i] - top_n = chain_alns.head(max_templates_per_chain) - # Column 1 = template_id, e.g. "4pqx_A" -> entry_id = "4pqx" - entry_ids = top_n[1].str.split("_").str[0] - unique_pdb_ids.update(entry_ids) - - # 3) Download CIF files for all unique PDB IDs - cif_dir = self.output_directory / "template_cifs_tmp" - cif_dir.mkdir(parents=True, exist_ok=True) - - pdb_ids_to_download = [ - pdb_id - for pdb_id in unique_pdb_ids - if not (cif_dir / f"{pdb_id}.cif").exists() - ] - if pdb_ids_to_download: - for pdb_id in tqdm(pdb_ids_to_download, desc="Downloading template CIFs"): - fetch(pdb_id, format="cif", target_path=cif_dir) - - # 4) Build author->label chain ID maps and remap + save templates - # Cache per entry_id so we don't re-parse CIFs - author_to_label_cache: dict[str, dict[str, list[str]]] = {} - - for rep_id in self.colabfold_mapper.rep_ids: - m_i = self.colabfold_mapper.rep_id_to_m[rep_id] - if m_i not in m_with_templates: - continue - - chain_alns = template_alignments[template_alignments[0] == m_i] - top_n = chain_alns.head(max_templates_per_chain).copy() - - # Remap author chain IDs -> label chain IDs - remapped_template_ids = [] - for template_id in top_n[1]: - entry_id, author_chain_id = template_id.split("_") - - if entry_id not in author_to_label_cache: - cif_path = cif_dir / f"{entry_id}.cif" - if cif_path.exists(): - cif_file = CIFFile.read(cif_path) - label_to_author = get_label_to_author_chain_id_dict(cif_file) - author_to_label_cache[entry_id] = get_author_to_label_chain_ids( - label_to_author - ) - else: - logger.warning( - f"CIF file not found for {entry_id}, skipping remap" - ) - author_to_label_cache[entry_id] = {} - - a2l = author_to_label_cache[entry_id] - if author_chain_id in a2l: - # first (smallest) label ID - label_chain_id = a2l[author_chain_id][0] - else: - logger.warning( - f"Author chain {author_chain_id} not found in {entry_id}, " - "keeping as-is" - ) - label_chain_id = author_chain_id - - remapped_template_ids.append(f"{entry_id}_{label_chain_id}") - - top_n[1] = remapped_template_ids + # 3) Remap author chain IDs -> label chain IDs via RCSB API + remapped = remap_colabfold_template_chain_ids( + template_alignments=template_alignments, + m_with_templates=m_with_templates, + rep_ids=self.colabfold_mapper.rep_ids, + rep_id_to_m=self.colabfold_mapper.rep_id_to_m, + ) - # 5) Save remapped m8 + # 4) Save remapped m8 files + for rep_id, df in remapped.items(): template_rep_dir = template_alignments_path / str(rep_id) template_rep_dir.mkdir(parents=True, exist_ok=True) - template_alignment_file = template_rep_dir / "colabfold_template.m8" - top_n.to_csv( - template_alignment_file, + df.to_csv( + template_rep_dir / "colabfold_template.m8", sep="\t", header=False, index=False, diff --git a/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif b/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif index e781c1ce..c80505a2 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif +++ b/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif @@ -1,3092 +1,149 @@ data_1RNB -# -_entry.id 1RNB -# -_audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.386 -_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic -# -loop_ -_database_2.database_id -_database_2.database_code -_database_2.pdbx_database_accession -_database_2.pdbx_DOI -PDB 1RNB pdb_00001rnb 10.2210/pdb1rnb/pdb -RCSB PD0242 ? ? -WWPDB D_1000176132 ? ? -# -loop_ -_pdbx_audit_revision_history.ordinal -_pdbx_audit_revision_history.data_content_type -_pdbx_audit_revision_history.major_revision -_pdbx_audit_revision_history.minor_revision -_pdbx_audit_revision_history.revision_date -1 'Structure model' 1 0 1992-07-15 -2 'Structure model' 1 1 2008-05-22 -3 'Structure model' 1 2 2011-07-13 -4 'Structure model' 1 3 2024-02-14 -# -_pdbx_audit_revision_details.ordinal 1 -_pdbx_audit_revision_details.revision_ordinal 1 -_pdbx_audit_revision_details.data_content_type 'Structure model' -_pdbx_audit_revision_details.provider repository -_pdbx_audit_revision_details.type 'Initial release' -_pdbx_audit_revision_details.description ? -_pdbx_audit_revision_details.details ? -# -loop_ -_pdbx_audit_revision_group.ordinal -_pdbx_audit_revision_group.revision_ordinal -_pdbx_audit_revision_group.data_content_type -_pdbx_audit_revision_group.group -1 2 'Structure model' 'Version format compliance' -2 3 'Structure model' 'Version format compliance' -3 4 'Structure model' 'Data collection' -4 4 'Structure model' 'Database references' -5 4 'Structure model' 'Derived calculations' -6 4 'Structure model' Other -# -loop_ -_pdbx_audit_revision_category.ordinal -_pdbx_audit_revision_category.revision_ordinal -_pdbx_audit_revision_category.data_content_type -_pdbx_audit_revision_category.category -1 4 'Structure model' chem_comp_atom -2 4 'Structure model' chem_comp_bond -3 4 'Structure model' database_2 -4 4 'Structure model' pdbx_database_status -5 4 'Structure model' struct_ref_seq_dif -6 4 'Structure model' struct_site -# -loop_ -_pdbx_audit_revision_item.ordinal -_pdbx_audit_revision_item.revision_ordinal -_pdbx_audit_revision_item.data_content_type -_pdbx_audit_revision_item.item -1 4 'Structure model' '_database_2.pdbx_DOI' -2 4 'Structure model' '_database_2.pdbx_database_accession' -3 4 'Structure model' '_pdbx_database_status.process_site' -4 4 'Structure model' '_struct_ref_seq_dif.details' -5 4 'Structure model' '_struct_site.pdbx_auth_asym_id' -6 4 'Structure model' '_struct_site.pdbx_auth_comp_id' -7 4 'Structure model' '_struct_site.pdbx_auth_seq_id' -# -_pdbx_database_status.status_code REL -_pdbx_database_status.entry_id 1RNB -_pdbx_database_status.recvd_initial_deposition_date 1991-03-19 -_pdbx_database_status.deposit_site ? -_pdbx_database_status.process_site NDB -_pdbx_database_status.SG_entry . -_pdbx_database_status.pdb_format_compatible Y -_pdbx_database_status.status_code_mr ? -_pdbx_database_status.status_code_sf ? -_pdbx_database_status.status_code_cs ? -_pdbx_database_status.status_code_nmr_data ? -_pdbx_database_status.methods_development_category ? -# -loop_ -_audit_author.name -_audit_author.pdbx_ordinal -'Janin, J.' 1 -'Baudet, S.' 2 -# -loop_ -_citation.id -_citation.title -_citation.journal_abbrev -_citation.journal_volume -_citation.page_first -_citation.page_last -_citation.year -_citation.journal_id_ASTM -_citation.country -_citation.journal_id_ISSN -_citation.journal_id_CSD -_citation.book_publisher -_citation.pdbx_database_id_PubMed -_citation.pdbx_database_id_DOI -primary 'Crystal structure of a barnase-d(GpC) complex at 1.9 A resolution.' J.Mol.Biol. 219 123 132 1991 JMOBAK UK 0022-2836 0070 -? 2023257 '10.1016/0022-2836(91)90862-Z' -1 'Molecular Structures of a New Family of Ribonucleases' Nature 297 162 ? 1982 NATUAS UK 0028-0836 0006 -? ? ? -# -loop_ -_citation_author.citation_id -_citation_author.name -_citation_author.ordinal -_citation_author.identifier_ORCID -primary 'Baudet, S.' 1 ? -primary 'Janin, J.' 2 ? -1 'Mauguen, Y.' 3 ? -1 'Hartley, R.W.' 4 ? -1 'Dodson, E.J.' 5 ? -1 'Dodson, G.G.' 6 ? -1 'Bricogne, G.' 7 ? -1 'Chothia, C.' 8 ? -1 'Jack, A.' 9 ? -# -loop_ -_entity.id -_entity.type -_entity.src_method -_entity.pdbx_description -_entity.formula_weight -_entity.pdbx_number_of_molecules -_entity.pdbx_ec -_entity.pdbx_mutation -_entity.pdbx_fragment -_entity.details -1 polymer syn -;DNA (5'-D(*GP*C)-3') -; -573.430 1 3.1.27.- ? ? ? -2 polymer man BARNASE 12398.721 1 ? ? ? ? -3 non-polymer syn 'SULFATE ION' 96.063 1 ? ? ? ? -4 water nat water 18.015 96 ? ? ? ? -# -loop_ -_entity_poly.entity_id -_entity_poly.type -_entity_poly.nstd_linkage -_entity_poly.nstd_monomer -_entity_poly.pdbx_seq_one_letter_code -_entity_poly.pdbx_seq_one_letter_code_can -_entity_poly.pdbx_strand_id -_entity_poly.pdbx_target_identifier -1 polydeoxyribonucleotide no no '(DG)(DC)' GC C ? -2 'polypeptide(L)' no no +# +_entry.id 1RNB +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_target_identifier +1 polydeoxyribonucleotide no no '(DG)(DC)' GC C ? +2 'polypeptide(L)' no no ;AQVINTFDGVADYLQTYHKLPNDYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTTDHYQTFTKIR ; ;AQVINTFDGVADYLQTYHKLPNDYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTTDHYQTFTKIR ; -A ? -# -loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -3 'SULFATE ION' SO4 -4 water HOH -# -loop_ -_entity_poly_seq.entity_id -_entity_poly_seq.num -_entity_poly_seq.mon_id -_entity_poly_seq.hetero -1 1 DG n -1 2 DC n -2 1 ALA n -2 2 GLN n -2 3 VAL n -2 4 ILE n -2 5 ASN n -2 6 THR n -2 7 PHE n -2 8 ASP n -2 9 GLY n -2 10 VAL n -2 11 ALA n -2 12 ASP n -2 13 TYR n -2 14 LEU n -2 15 GLN n -2 16 THR n -2 17 TYR n -2 18 HIS n -2 19 LYS n -2 20 LEU n -2 21 PRO n -2 22 ASN n -2 23 ASP n -2 24 TYR n -2 25 ILE n -2 26 THR n -2 27 LYS n -2 28 SER n -2 29 GLU n -2 30 ALA n -2 31 GLN n -2 32 ALA n -2 33 LEU n -2 34 GLY n -2 35 TRP n -2 36 VAL n -2 37 ALA n -2 38 SER n -2 39 LYS n -2 40 GLY n -2 41 ASN n -2 42 LEU n -2 43 ALA n -2 44 ASP n -2 45 VAL n -2 46 ALA n -2 47 PRO n -2 48 GLY n -2 49 LYS n -2 50 SER n -2 51 ILE n -2 52 GLY n -2 53 GLY n -2 54 ASP n -2 55 ILE n -2 56 PHE n -2 57 SER n -2 58 ASN n -2 59 ARG n -2 60 GLU n -2 61 GLY n -2 62 LYS n -2 63 LEU n -2 64 PRO n -2 65 GLY n -2 66 LYS n -2 67 SER n -2 68 GLY n -2 69 ARG n -2 70 THR n -2 71 TRP n -2 72 ARG n -2 73 GLU n -2 74 ALA n -2 75 ASP n -2 76 ILE n -2 77 ASN n -2 78 TYR n -2 79 THR n -2 80 SER n -2 81 GLY n -2 82 PHE n -2 83 ARG n -2 84 ASN n -2 85 SER n -2 86 ASP n -2 87 ARG n -2 88 ILE n -2 89 LEU n -2 90 TYR n -2 91 SER n -2 92 SER n -2 93 ASP n -2 94 TRP n -2 95 LEU n -2 96 ILE n -2 97 TYR n -2 98 LYS n -2 99 THR n -2 100 THR n -2 101 ASP n -2 102 HIS n -2 103 TYR n -2 104 GLN n -2 105 THR n -2 106 PHE n -2 107 THR n -2 108 LYS n -2 109 ILE n -2 110 ARG n -# -_entity_src_gen.entity_id 2 -_entity_src_gen.pdbx_src_id 1 -_entity_src_gen.pdbx_alt_source_flag sample -_entity_src_gen.pdbx_seq_type ? -_entity_src_gen.pdbx_beg_seq_num ? -_entity_src_gen.pdbx_end_seq_num ? -_entity_src_gen.gene_src_common_name ? -_entity_src_gen.gene_src_genus Bacillus -_entity_src_gen.pdbx_gene_src_gene ? -_entity_src_gen.gene_src_species ? -_entity_src_gen.gene_src_strain ? -_entity_src_gen.gene_src_tissue ? -_entity_src_gen.gene_src_tissue_fraction ? -_entity_src_gen.gene_src_details ? -_entity_src_gen.pdbx_gene_src_fragment ? -_entity_src_gen.pdbx_gene_src_scientific_name 'Bacillus amyloliquefaciens' -_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1390 -_entity_src_gen.pdbx_gene_src_variant ? -_entity_src_gen.pdbx_gene_src_cell_line ? -_entity_src_gen.pdbx_gene_src_atcc ? -_entity_src_gen.pdbx_gene_src_organ ? -_entity_src_gen.pdbx_gene_src_organelle ? -_entity_src_gen.pdbx_gene_src_cell ? -_entity_src_gen.pdbx_gene_src_cellular_location ? -_entity_src_gen.host_org_common_name ? -_entity_src_gen.pdbx_host_org_scientific_name ? -_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ? -_entity_src_gen.host_org_genus ? -_entity_src_gen.pdbx_host_org_gene ? -_entity_src_gen.pdbx_host_org_organ ? -_entity_src_gen.host_org_species ? -_entity_src_gen.pdbx_host_org_tissue ? -_entity_src_gen.pdbx_host_org_tissue_fraction ? -_entity_src_gen.pdbx_host_org_strain ? -_entity_src_gen.pdbx_host_org_variant ? -_entity_src_gen.pdbx_host_org_cell_line ? -_entity_src_gen.pdbx_host_org_atcc ? -_entity_src_gen.pdbx_host_org_culture_collection ? -_entity_src_gen.pdbx_host_org_cell ? -_entity_src_gen.pdbx_host_org_organelle ? -_entity_src_gen.pdbx_host_org_cellular_location ? -_entity_src_gen.pdbx_host_org_vector_type ? -_entity_src_gen.pdbx_host_org_vector ? -_entity_src_gen.host_org_details ? -_entity_src_gen.expression_system_id ? -_entity_src_gen.plasmid_name ? -_entity_src_gen.plasmid_details ? -_entity_src_gen.pdbx_description ? -# -loop_ -_chem_comp.id -_chem_comp.type -_chem_comp.mon_nstd_flag -_chem_comp.name -_chem_comp.pdbx_synonyms -_chem_comp.formula -_chem_comp.formula_weight -ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 -ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 -ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 -ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 -DC 'DNA linking' y "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" ? 'C9 H14 N3 O7 P' 307.197 -DG 'DNA linking' y "2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O7 P' 347.221 -GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 -GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 -GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 -HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 -HOH non-polymer . WATER ? 'H2 O' 18.015 -ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 -LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 -LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 -PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 -PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 -SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 -SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063 -THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 -TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 -TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 -VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 -# -loop_ -_pdbx_poly_seq_scheme.asym_id -_pdbx_poly_seq_scheme.entity_id -_pdbx_poly_seq_scheme.seq_id -_pdbx_poly_seq_scheme.mon_id -_pdbx_poly_seq_scheme.ndb_seq_num -_pdbx_poly_seq_scheme.pdb_seq_num -_pdbx_poly_seq_scheme.auth_seq_num -_pdbx_poly_seq_scheme.pdb_mon_id -_pdbx_poly_seq_scheme.auth_mon_id -_pdbx_poly_seq_scheme.pdb_strand_id -_pdbx_poly_seq_scheme.pdb_ins_code -_pdbx_poly_seq_scheme.hetero -A 1 1 DG 1 111 111 DG G C . n -A 1 2 DC 2 112 112 DC C C . n -B 2 1 ALA 1 1 ? ? ? A . n -B 2 2 GLN 2 2 2 GLN GLN A . n -B 2 3 VAL 3 3 3 VAL VAL A . n -B 2 4 ILE 4 4 4 ILE ILE A . n -B 2 5 ASN 5 5 5 ASN ASN A . n -B 2 6 THR 6 6 6 THR THR A . n -B 2 7 PHE 7 7 7 PHE PHE A . n -B 2 8 ASP 8 8 8 ASP ASP A . n -B 2 9 GLY 9 9 9 GLY GLY A . n -B 2 10 VAL 10 10 10 VAL VAL A . n -B 2 11 ALA 11 11 11 ALA ALA A . n -B 2 12 ASP 12 12 12 ASP ASP A . n -B 2 13 TYR 13 13 13 TYR TYR A . n -B 2 14 LEU 14 14 14 LEU LEU A . n -B 2 15 GLN 15 15 15 GLN GLN A . n -B 2 16 THR 16 16 16 THR THR A . n -B 2 17 TYR 17 17 17 TYR TYR A . n -B 2 18 HIS 18 18 18 HIS HIS A . n -B 2 19 LYS 19 19 19 LYS LYS A . n -B 2 20 LEU 20 20 20 LEU LEU A . n -B 2 21 PRO 21 21 21 PRO PRO A . n -B 2 22 ASN 22 22 22 ASN ASN A . n -B 2 23 ASP 23 23 23 ASP ASP A . n -B 2 24 TYR 24 24 24 TYR TYR A . n -B 2 25 ILE 25 25 25 ILE ILE A . n -B 2 26 THR 26 26 26 THR THR A . n -B 2 27 LYS 27 27 27 LYS LYS A . n -B 2 28 SER 28 28 28 SER SER A . n -B 2 29 GLU 29 29 29 GLU GLU A . n -B 2 30 ALA 30 30 30 ALA ALA A . n -B 2 31 GLN 31 31 31 GLN GLN A . n -B 2 32 ALA 32 32 32 ALA ALA A . n -B 2 33 LEU 33 33 33 LEU LEU A . n -B 2 34 GLY 34 34 34 GLY GLY A . n -B 2 35 TRP 35 35 35 TRP TRP A . n -B 2 36 VAL 36 36 36 VAL VAL A . n -B 2 37 ALA 37 37 37 ALA ALA A . n -B 2 38 SER 38 38 38 SER SER A . n -B 2 39 LYS 39 39 39 LYS LYS A . n -B 2 40 GLY 40 40 40 GLY GLY A . n -B 2 41 ASN 41 41 41 ASN ASN A . n -B 2 42 LEU 42 42 42 LEU LEU A . n -B 2 43 ALA 43 43 43 ALA ALA A . n -B 2 44 ASP 44 44 44 ASP ASP A . n -B 2 45 VAL 45 45 45 VAL VAL A . n -B 2 46 ALA 46 46 46 ALA ALA A . n -B 2 47 PRO 47 47 47 PRO PRO A . n -B 2 48 GLY 48 48 48 GLY GLY A . n -B 2 49 LYS 49 49 49 LYS LYS A . n -B 2 50 SER 50 50 50 SER SER A . n -B 2 51 ILE 51 51 51 ILE ILE A . n -B 2 52 GLY 52 52 52 GLY GLY A . n -B 2 53 GLY 53 53 53 GLY GLY A . n -B 2 54 ASP 54 54 54 ASP ASP A . n -B 2 55 ILE 55 55 55 ILE ILE A . n -B 2 56 PHE 56 56 56 PHE PHE A . n -B 2 57 SER 57 57 57 SER SER A . n -B 2 58 ASN 58 58 58 ASN ASN A . n -B 2 59 ARG 59 59 59 ARG ARG A . n -B 2 60 GLU 60 60 60 GLU GLU A . n -B 2 61 GLY 61 61 61 GLY GLY A . n -B 2 62 LYS 62 62 62 LYS LYS A . n -B 2 63 LEU 63 63 63 LEU LEU A . n -B 2 64 PRO 64 64 64 PRO PRO A . n -B 2 65 GLY 65 65 65 GLY GLY A . n -B 2 66 LYS 66 66 66 LYS LYS A . n -B 2 67 SER 67 67 67 SER SER A . n -B 2 68 GLY 68 68 68 GLY GLY A . n -B 2 69 ARG 69 69 69 ARG ARG A . n -B 2 70 THR 70 70 70 THR THR A . n -B 2 71 TRP 71 71 71 TRP TRP A . n -B 2 72 ARG 72 72 72 ARG ARG A . n -B 2 73 GLU 73 73 73 GLU GLU A . n -B 2 74 ALA 74 74 74 ALA ALA A . n -B 2 75 ASP 75 75 75 ASP ASP A . n -B 2 76 ILE 76 76 76 ILE ILE A . n -B 2 77 ASN 77 77 77 ASN ASN A . n -B 2 78 TYR 78 78 78 TYR TYR A . n -B 2 79 THR 79 79 79 THR THR A . n -B 2 80 SER 80 80 80 SER SER A . n -B 2 81 GLY 81 81 81 GLY GLY A . n -B 2 82 PHE 82 82 82 PHE PHE A . n -B 2 83 ARG 83 83 83 ARG ARG A . n -B 2 84 ASN 84 84 84 ASN ASN A . n -B 2 85 SER 85 85 85 SER SER A . n -B 2 86 ASP 86 86 86 ASP ASP A . n -B 2 87 ARG 87 87 87 ARG ARG A . n -B 2 88 ILE 88 88 88 ILE ILE A . n -B 2 89 LEU 89 89 89 LEU LEU A . n -B 2 90 TYR 90 90 90 TYR TYR A . n -B 2 91 SER 91 91 91 SER SER A . n -B 2 92 SER 92 92 92 SER SER A . n -B 2 93 ASP 93 93 93 ASP ASP A . n -B 2 94 TRP 94 94 94 TRP TRP A . n -B 2 95 LEU 95 95 95 LEU LEU A . n -B 2 96 ILE 96 96 96 ILE ILE A . n -B 2 97 TYR 97 97 97 TYR TYR A . n -B 2 98 LYS 98 98 98 LYS LYS A . n -B 2 99 THR 99 99 99 THR THR A . n -B 2 100 THR 100 100 100 THR THR A . n -B 2 101 ASP 101 101 101 ASP ASP A . n -B 2 102 HIS 102 102 102 HIS HIS A . n -B 2 103 TYR 103 103 103 TYR TYR A . n -B 2 104 GLN 104 104 104 GLN GLN A . n -B 2 105 THR 105 105 105 THR THR A . n -B 2 106 PHE 106 106 106 PHE PHE A . n -B 2 107 THR 107 107 107 THR THR A . n -B 2 108 LYS 108 108 108 LYS LYS A . n -B 2 109 ILE 109 109 109 ILE ILE A . n -B 2 110 ARG 110 110 110 ARG ARG A . n -# -loop_ -_pdbx_nonpoly_scheme.asym_id -_pdbx_nonpoly_scheme.entity_id -_pdbx_nonpoly_scheme.mon_id -_pdbx_nonpoly_scheme.ndb_seq_num -_pdbx_nonpoly_scheme.pdb_seq_num -_pdbx_nonpoly_scheme.auth_seq_num -_pdbx_nonpoly_scheme.pdb_mon_id -_pdbx_nonpoly_scheme.auth_mon_id -_pdbx_nonpoly_scheme.pdb_strand_id -_pdbx_nonpoly_scheme.pdb_ins_code -C 3 SO4 1 150 150 SO4 SO4 C . -D 4 HOH 1 205 205 HOH HOH C . -D 4 HOH 2 235 235 HOH HOH C . -D 4 HOH 3 240 240 HOH HOH C . -D 4 HOH 4 243 243 HOH HOH C . -D 4 HOH 5 254 254 HOH HOH C . -D 4 HOH 6 257 257 HOH HOH C . -D 4 HOH 7 275 275 HOH HOH C . -D 4 HOH 8 322 322 HOH HOH C . -E 4 HOH 1 200 200 HOH HOH A . -E 4 HOH 2 201 201 HOH HOH A . -E 4 HOH 3 202 202 HOH HOH A . -E 4 HOH 4 203 203 HOH HOH A . -E 4 HOH 5 204 204 HOH HOH A . -E 4 HOH 6 206 206 HOH HOH A . -E 4 HOH 7 207 207 HOH HOH A . -E 4 HOH 8 208 208 HOH HOH A . -E 4 HOH 9 209 209 HOH HOH A . -E 4 HOH 10 210 210 HOH HOH A . -E 4 HOH 11 211 211 HOH HOH A . -E 4 HOH 12 212 212 HOH HOH A . -E 4 HOH 13 213 213 HOH HOH A . -E 4 HOH 14 214 214 HOH HOH A . -E 4 HOH 15 215 215 HOH HOH A . -E 4 HOH 16 216 216 HOH HOH A . -E 4 HOH 17 218 218 HOH HOH A . -E 4 HOH 18 219 219 HOH HOH A . -E 4 HOH 19 220 220 HOH HOH A . -E 4 HOH 20 221 221 HOH HOH A . -E 4 HOH 21 222 222 HOH HOH A . -E 4 HOH 22 223 223 HOH HOH A . -E 4 HOH 23 225 225 HOH HOH A . -E 4 HOH 24 226 226 HOH HOH A . -E 4 HOH 25 227 227 HOH HOH A . -E 4 HOH 26 228 228 HOH HOH A . -E 4 HOH 27 229 229 HOH HOH A . -E 4 HOH 28 230 230 HOH HOH A . -E 4 HOH 29 231 231 HOH HOH A . -E 4 HOH 30 232 232 HOH HOH A . -E 4 HOH 31 233 233 HOH HOH A . -E 4 HOH 32 236 236 HOH HOH A . -E 4 HOH 33 237 237 HOH HOH A . -E 4 HOH 34 238 238 HOH HOH A . -E 4 HOH 35 239 239 HOH HOH A . -E 4 HOH 36 241 241 HOH HOH A . -E 4 HOH 37 242 242 HOH HOH A . -E 4 HOH 38 245 245 HOH HOH A . -E 4 HOH 39 246 246 HOH HOH A . -E 4 HOH 40 247 247 HOH HOH A . -E 4 HOH 41 248 248 HOH HOH A . -E 4 HOH 42 249 249 HOH HOH A . -E 4 HOH 43 250 250 HOH HOH A . -E 4 HOH 44 251 251 HOH HOH A . -E 4 HOH 45 252 252 HOH HOH A . -E 4 HOH 46 253 253 HOH HOH A . -E 4 HOH 47 255 255 HOH HOH A . -E 4 HOH 48 256 256 HOH HOH A . -E 4 HOH 49 258 258 HOH HOH A . -E 4 HOH 50 259 259 HOH HOH A . -E 4 HOH 51 260 260 HOH HOH A . -E 4 HOH 52 261 261 HOH HOH A . -E 4 HOH 53 262 262 HOH HOH A . -E 4 HOH 54 263 263 HOH HOH A . -E 4 HOH 55 264 264 HOH HOH A . -E 4 HOH 56 265 265 HOH HOH A . -E 4 HOH 57 266 266 HOH HOH A . -E 4 HOH 58 267 267 HOH HOH A . -E 4 HOH 59 268 268 HOH HOH A . -E 4 HOH 60 269 269 HOH HOH A . -E 4 HOH 61 270 270 HOH HOH A . -E 4 HOH 62 271 271 HOH HOH A . -E 4 HOH 63 273 273 HOH HOH A . -E 4 HOH 64 301 301 HOH HOH A . -E 4 HOH 65 302 302 HOH HOH A . -E 4 HOH 66 303 303 HOH HOH A . -E 4 HOH 67 304 304 HOH HOH A . -E 4 HOH 68 305 305 HOH HOH A . -E 4 HOH 69 306 306 HOH HOH A . -E 4 HOH 70 307 307 HOH HOH A . -E 4 HOH 71 308 308 HOH HOH A . -E 4 HOH 72 309 309 HOH HOH A . -E 4 HOH 73 310 310 HOH HOH A . -E 4 HOH 74 312 312 HOH HOH A . -E 4 HOH 75 313 313 HOH HOH A . -E 4 HOH 76 314 314 HOH HOH A . -E 4 HOH 77 315 315 HOH HOH A . -E 4 HOH 78 317 317 HOH HOH A . -E 4 HOH 79 318 318 HOH HOH A . -E 4 HOH 80 319 319 HOH HOH A . -E 4 HOH 81 320 320 HOH HOH A . -E 4 HOH 82 324 324 HOH HOH A . -E 4 HOH 83 325 325 HOH HOH A . -E 4 HOH 84 328 328 HOH HOH A . -E 4 HOH 85 329 329 HOH HOH A . -E 4 HOH 86 330 330 HOH HOH A . -E 4 HOH 87 331 331 HOH HOH A . -E 4 HOH 88 332 332 HOH HOH A . -# -loop_ -_pdbx_unobs_or_zero_occ_atoms.id -_pdbx_unobs_or_zero_occ_atoms.PDB_model_num -_pdbx_unobs_or_zero_occ_atoms.polymer_flag -_pdbx_unobs_or_zero_occ_atoms.occupancy_flag -_pdbx_unobs_or_zero_occ_atoms.auth_asym_id -_pdbx_unobs_or_zero_occ_atoms.auth_comp_id -_pdbx_unobs_or_zero_occ_atoms.auth_seq_id -_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code -_pdbx_unobs_or_zero_occ_atoms.auth_atom_id -_pdbx_unobs_or_zero_occ_atoms.label_alt_id -_pdbx_unobs_or_zero_occ_atoms.label_asym_id -_pdbx_unobs_or_zero_occ_atoms.label_comp_id -_pdbx_unobs_or_zero_occ_atoms.label_seq_id -_pdbx_unobs_or_zero_occ_atoms.label_atom_id -1 1 Y 1 A GLN 2 ? CG ? B GLN 2 CG -2 1 Y 1 A GLN 2 ? CD ? B GLN 2 CD -3 1 Y 1 A GLN 2 ? OE1 ? B GLN 2 OE1 -4 1 Y 1 A GLN 2 ? NE2 ? B GLN 2 NE2 -# -_software.name PROLSQ -_software.classification refinement -_software.version . -_software.citation_id ? -_software.pdbx_ordinal 1 -# -_cell.entry_id 1RNB -_cell.length_a 57.970 -_cell.length_b 57.970 -_cell.length_c 85.370 -_cell.angle_alpha 90.00 -_cell.angle_beta 90.00 -_cell.angle_gamma 120.00 -_cell.Z_PDB 6 -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 1RNB -_symmetry.space_group_name_H-M 'P 31 2 1' -_symmetry.pdbx_full_space_group_name_H-M ? -_symmetry.cell_setting ? -_symmetry.Int_Tables_number 152 -# -_exptl.entry_id 1RNB -_exptl.method 'X-RAY DIFFRACTION' -_exptl.crystals_number ? -# -_exptl_crystal.id 1 -_exptl_crystal.density_meas ? -_exptl_crystal.density_Matthews 3.18 -_exptl_crystal.density_percent_sol 61.36 -_exptl_crystal.description ? -# -_diffrn.id 1 -_diffrn.ambient_temp ? -_diffrn.ambient_temp_details ? -_diffrn.crystal_id 1 -# -_diffrn_radiation.diffrn_id 1 -_diffrn_radiation.wavelength_id 1 -_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? -_diffrn_radiation.monochromator ? -_diffrn_radiation.pdbx_diffrn_protocol ? -_diffrn_radiation.pdbx_scattering_type x-ray -# -_diffrn_radiation_wavelength.id 1 -_diffrn_radiation_wavelength.wavelength . -_diffrn_radiation_wavelength.wt 1.0 -# -_refine.entry_id 1RNB -_refine.ls_number_reflns_obs ? -_refine.ls_number_reflns_all ? -_refine.pdbx_ls_sigma_I ? -_refine.pdbx_ls_sigma_F ? -_refine.pdbx_data_cutoff_high_absF ? -_refine.pdbx_data_cutoff_low_absF ? -_refine.pdbx_data_cutoff_high_rms_absF ? -_refine.ls_d_res_low ? -_refine.ls_d_res_high 1.9 -_refine.ls_percent_reflns_obs ? -_refine.ls_R_factor_obs ? -_refine.ls_R_factor_all ? -_refine.ls_R_factor_R_work 0.2140000 -_refine.ls_R_factor_R_free ? -_refine.ls_R_factor_R_free_error ? -_refine.ls_R_factor_R_free_error_details ? -_refine.ls_percent_reflns_R_free ? -_refine.ls_number_reflns_R_free ? -_refine.ls_number_parameters ? -_refine.ls_number_restraints ? -_refine.occupancy_min ? -_refine.occupancy_max ? -_refine.B_iso_mean ? -_refine.aniso_B[1][1] ? -_refine.aniso_B[2][2] ? -_refine.aniso_B[3][3] ? -_refine.aniso_B[1][2] ? -_refine.aniso_B[1][3] ? -_refine.aniso_B[2][3] ? -_refine.solvent_model_details ? -_refine.solvent_model_param_ksol ? -_refine.solvent_model_param_bsol ? -_refine.pdbx_ls_cross_valid_method ? -_refine.details -;THE DINUCLEOTIDE IS BOUND IN NON-PRODUCTIVE MODE AND IS -INVOLVED IN CRYSTAL CONTACTS. - -THE SIDE CHAINS OF RESIDUES 2, 59, 60, AND 62 HAVE NO DENSITY. -; -_refine.pdbx_starting_model ? -_refine.pdbx_method_to_determine_struct ? -_refine.pdbx_isotropic_thermal_model ? -_refine.pdbx_stereochemistry_target_values ? -_refine.pdbx_stereochem_target_val_spec_case ? -_refine.pdbx_R_Free_selection_details ? -_refine.pdbx_overall_ESU_R ? -_refine.pdbx_overall_ESU_R_Free ? -_refine.overall_SU_ML ? -_refine.overall_SU_B ? -_refine.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine.pdbx_diffrn_id 1 -_refine.pdbx_TLS_residual_ADP_flag ? -_refine.correlation_coeff_Fo_to_Fc ? -_refine.correlation_coeff_Fo_to_Fc_free ? -_refine.pdbx_solvent_vdw_probe_radii ? -_refine.pdbx_solvent_ion_probe_radii ? -_refine.pdbx_solvent_shrinkage_radii ? -_refine.pdbx_overall_phase_error ? -_refine.overall_SU_R_Cruickshank_DPI ? -_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? -_refine.pdbx_overall_SU_R_Blow_DPI ? -_refine.pdbx_overall_SU_R_free_Blow_DPI ? -# -_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_hist.cycle_id LAST -_refine_hist.pdbx_number_atoms_protein 869 -_refine_hist.pdbx_number_atoms_nucleic_acid 38 -_refine_hist.pdbx_number_atoms_ligand 5 -_refine_hist.number_atoms_solvent 96 -_refine_hist.number_atoms_total 1008 -_refine_hist.d_res_high 1.9 -_refine_hist.d_res_low . -# -loop_ -_refine_ls_restr.type -_refine_ls_restr.dev_ideal -_refine_ls_restr.dev_ideal_target -_refine_ls_restr.weight -_refine_ls_restr.number -_refine_ls_restr.pdbx_refine_id -_refine_ls_restr.pdbx_restraint_function -o_bond_d 0.019 ? ? ? 'X-RAY DIFFRACTION' ? -o_angle_d 0.059 ? ? ? 'X-RAY DIFFRACTION' ? -# -_database_PDB_matrix.entry_id 1RNB -_database_PDB_matrix.origx[1][1] 1.000000 -_database_PDB_matrix.origx[1][2] 0.000000 -_database_PDB_matrix.origx[1][3] 0.000000 -_database_PDB_matrix.origx[2][1] 0.000000 -_database_PDB_matrix.origx[2][2] 1.000000 -_database_PDB_matrix.origx[2][3] 0.000000 -_database_PDB_matrix.origx[3][1] 0.000000 -_database_PDB_matrix.origx[3][2] 0.000000 -_database_PDB_matrix.origx[3][3] 1.000000 -_database_PDB_matrix.origx_vector[1] 0.00000 -_database_PDB_matrix.origx_vector[2] 0.00000 -_database_PDB_matrix.origx_vector[3] 0.00000 -# -_struct.entry_id 1RNB -_struct.title 'CRYSTAL STRUCTURE OF A BARNASE-D(*GP*C) COMPLEX AT 1.9 ANGSTROMS RESOLUTION' -_struct.pdbx_model_details ? -_struct.pdbx_CASP_flag ? -_struct.pdbx_model_type_details ? -# -_struct_keywords.entry_id 1RNB -_struct_keywords.pdbx_keywords ENDONUCLEASE -_struct_keywords.text ENDONUCLEASE -# -loop_ -_struct_asym.id -_struct_asym.pdbx_blank_PDB_chainid_flag -_struct_asym.pdbx_modified -_struct_asym.entity_id -_struct_asym.details -A N N 1 ? -B N N 2 ? -C N N 3 ? -D N N 4 ? -E N N 4 ? -# -loop_ -_struct_ref.id -_struct_ref.db_name -_struct_ref.db_code -_struct_ref.entity_id -_struct_ref.pdbx_db_accession -_struct_ref.pdbx_align_begin -_struct_ref.pdbx_seq_one_letter_code -_struct_ref.pdbx_db_isoform -1 UNP RNBR_BACAM 2 P00648 1 -;MMKMEGIALKKRLSWISVCLLVLVSAAGMLFSTAAKTETSSHKAHTEAQVINTFDGVADYLQTYHKLPDNYITKSEAQAL -GWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR -; -? -2 PDB 1RNB 1 1RNB ? ? ? -# -loop_ -_struct_ref_seq.align_id -_struct_ref_seq.ref_id -_struct_ref_seq.pdbx_PDB_id_code -_struct_ref_seq.pdbx_strand_id -_struct_ref_seq.seq_align_beg -_struct_ref_seq.pdbx_seq_align_beg_ins_code -_struct_ref_seq.seq_align_end -_struct_ref_seq.pdbx_seq_align_end_ins_code -_struct_ref_seq.pdbx_db_accession -_struct_ref_seq.db_align_beg -_struct_ref_seq.pdbx_db_align_beg_ins_code -_struct_ref_seq.db_align_end -_struct_ref_seq.pdbx_db_align_end_ins_code -_struct_ref_seq.pdbx_auth_seq_align_beg -_struct_ref_seq.pdbx_auth_seq_align_end -1 1 1RNB A 1 ? 110 ? P00648 48 ? 157 ? 1 110 -2 2 1RNB C 1 ? 2 ? 1RNB 111 ? 112 ? 111 112 -# -loop_ -_struct_ref_seq_dif.align_id -_struct_ref_seq_dif.pdbx_pdb_id_code -_struct_ref_seq_dif.mon_id -_struct_ref_seq_dif.pdbx_pdb_strand_id -_struct_ref_seq_dif.seq_num -_struct_ref_seq_dif.pdbx_pdb_ins_code -_struct_ref_seq_dif.pdbx_seq_db_name -_struct_ref_seq_dif.pdbx_seq_db_accession_code -_struct_ref_seq_dif.db_mon_id -_struct_ref_seq_dif.pdbx_seq_db_seq_num -_struct_ref_seq_dif.details -_struct_ref_seq_dif.pdbx_auth_seq_num -_struct_ref_seq_dif.pdbx_ordinal -1 1RNB ASN A 22 ? UNP P00648 ASP 69 conflict 22 1 -1 1RNB ASP A 23 ? UNP P00648 ASN 70 conflict 23 2 -# -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_defined_assembly -_pdbx_struct_assembly.method_details ? -_pdbx_struct_assembly.oligomeric_details dimeric -_pdbx_struct_assembly.oligomeric_count 2 -# -_pdbx_struct_assembly_gen.assembly_id 1 -_pdbx_struct_assembly_gen.oper_expression 1 -_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E -# -_pdbx_struct_oper_list.id 1 -_pdbx_struct_oper_list.type 'identity operation' -_pdbx_struct_oper_list.name 1_555 -_pdbx_struct_oper_list.symmetry_operation x,y,z -_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 -_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 -_pdbx_struct_oper_list.vector[1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 -_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 -_pdbx_struct_oper_list.vector[2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 -_pdbx_struct_oper_list.vector[3] 0.0000000000 -# -_struct_biol.id 1 -# -loop_ -_struct_conf.conf_type_id -_struct_conf.id -_struct_conf.pdbx_PDB_helix_id -_struct_conf.beg_label_comp_id -_struct_conf.beg_label_asym_id -_struct_conf.beg_label_seq_id -_struct_conf.pdbx_beg_PDB_ins_code -_struct_conf.end_label_comp_id -_struct_conf.end_label_asym_id -_struct_conf.end_label_seq_id -_struct_conf.pdbx_end_PDB_ins_code -_struct_conf.beg_auth_comp_id -_struct_conf.beg_auth_asym_id -_struct_conf.beg_auth_seq_id -_struct_conf.end_auth_comp_id -_struct_conf.end_auth_asym_id -_struct_conf.end_auth_seq_id -_struct_conf.pdbx_PDB_helix_class -_struct_conf.details -_struct_conf.pdbx_PDB_helix_length -HELX_P HELX_P1 1 THR B 6 ? HIS B 18 ? THR A 6 HIS A 18 1 ? 13 -HELX_P HELX_P2 2 THR B 26 ? LEU B 33 ? THR A 26 LEU A 33 1 ? 8 -HELX_P HELX_P3 3 VAL B 36 ? GLY B 40 ? VAL A 36 GLY A 40 5 ? 5 -HELX_P HELX_P4 4 ASN B 41 ? ALA B 46 ? ASN A 41 ALA A 46 1 ? 6 -# -_struct_conf_type.id HELX_P -_struct_conf_type.criteria ? -_struct_conf_type.reference ? -# -_struct_sheet.id A -_struct_sheet.type ? -_struct_sheet.number_strands 6 -_struct_sheet.details ? -# -loop_ -_struct_sheet_order.sheet_id -_struct_sheet_order.range_id_1 -_struct_sheet_order.range_id_2 -_struct_sheet_order.offset -_struct_sheet_order.sense -A 1 2 ? parallel -A 2 3 ? anti-parallel -A 3 4 ? anti-parallel -A 4 5 ? anti-parallel -A 5 6 ? anti-parallel -# -loop_ -_struct_sheet_range.sheet_id -_struct_sheet_range.id -_struct_sheet_range.beg_label_comp_id -_struct_sheet_range.beg_label_asym_id -_struct_sheet_range.beg_label_seq_id -_struct_sheet_range.pdbx_beg_PDB_ins_code -_struct_sheet_range.end_label_comp_id -_struct_sheet_range.end_label_asym_id -_struct_sheet_range.end_label_seq_id -_struct_sheet_range.pdbx_end_PDB_ins_code -_struct_sheet_range.beg_auth_comp_id -_struct_sheet_range.beg_auth_asym_id -_struct_sheet_range.beg_auth_seq_id -_struct_sheet_range.end_auth_comp_id -_struct_sheet_range.end_auth_asym_id -_struct_sheet_range.end_auth_seq_id -A 1 TYR B 24 ? ILE B 25 ? TYR A 24 ILE A 25 -A 2 SER B 50 ? PHE B 56 ? SER A 50 PHE A 56 -A 3 TRP B 71 ? ASP B 75 ? TRP A 71 ASP A 75 -A 4 ARG B 87 ? SER B 91 ? ARG A 87 SER A 91 -A 5 ILE B 96 ? THR B 99 ? ILE A 96 THR A 99 -A 6 THR B 107 ? ARG B 110 ? THR A 107 ARG A 110 -# -loop_ -_pdbx_struct_sheet_hbond.sheet_id -_pdbx_struct_sheet_hbond.range_id_1 -_pdbx_struct_sheet_hbond.range_id_2 -_pdbx_struct_sheet_hbond.range_1_label_atom_id -_pdbx_struct_sheet_hbond.range_1_label_comp_id -_pdbx_struct_sheet_hbond.range_1_label_asym_id -_pdbx_struct_sheet_hbond.range_1_label_seq_id -_pdbx_struct_sheet_hbond.range_1_PDB_ins_code -_pdbx_struct_sheet_hbond.range_1_auth_atom_id -_pdbx_struct_sheet_hbond.range_1_auth_comp_id -_pdbx_struct_sheet_hbond.range_1_auth_asym_id -_pdbx_struct_sheet_hbond.range_1_auth_seq_id -_pdbx_struct_sheet_hbond.range_2_label_atom_id -_pdbx_struct_sheet_hbond.range_2_label_comp_id -_pdbx_struct_sheet_hbond.range_2_label_asym_id -_pdbx_struct_sheet_hbond.range_2_label_seq_id -_pdbx_struct_sheet_hbond.range_2_PDB_ins_code -_pdbx_struct_sheet_hbond.range_2_auth_atom_id -_pdbx_struct_sheet_hbond.range_2_auth_comp_id -_pdbx_struct_sheet_hbond.range_2_auth_asym_id -_pdbx_struct_sheet_hbond.range_2_auth_seq_id -A 1 2 N ILE B 25 ? N ILE A 25 O SER B 50 ? O SER A 50 -A 2 3 N PHE B 56 ? N PHE A 56 O TRP B 71 ? O TRP A 71 -A 3 4 O ALA B 74 ? O ALA A 74 N ILE B 88 ? N ILE A 88 -A 4 5 O LEU B 89 ? O LEU A 89 N TYR B 97 ? N TYR A 97 -A 5 6 N LYS B 98 ? N LYS A 98 O THR B 107 ? O THR A 107 -# -_struct_site.id AC1 -_struct_site.pdbx_evidence_code Software -_struct_site.pdbx_auth_asym_id C -_struct_site.pdbx_auth_comp_id SO4 -_struct_site.pdbx_auth_seq_id 150 -_struct_site.pdbx_auth_ins_code ? -_struct_site.pdbx_num_residues 5 -_struct_site.details 'BINDING SITE FOR RESIDUE SO4 C 150' -# -loop_ -_struct_site_gen.id -_struct_site_gen.site_id -_struct_site_gen.pdbx_num_res -_struct_site_gen.label_comp_id -_struct_site_gen.label_asym_id -_struct_site_gen.label_seq_id -_struct_site_gen.pdbx_auth_ins_code -_struct_site_gen.auth_comp_id -_struct_site_gen.auth_asym_id -_struct_site_gen.auth_seq_id -_struct_site_gen.label_atom_id -_struct_site_gen.label_alt_id -_struct_site_gen.symmetry -_struct_site_gen.details -1 AC1 5 HOH E . ? HOH A 273 . ? 5_666 ? -2 AC1 5 DG A 1 ? DG C 111 . ? 1_555 ? -3 AC1 5 HOH D . ? HOH C 257 . ? 1_555 ? -4 AC1 5 HOH D . ? HOH C 275 . ? 1_555 ? -5 AC1 5 HOH D . ? HOH C 322 . ? 1_555 ? -# -loop_ -_pdbx_validate_close_contact.id -_pdbx_validate_close_contact.PDB_model_num -_pdbx_validate_close_contact.auth_atom_id_1 -_pdbx_validate_close_contact.auth_asym_id_1 -_pdbx_validate_close_contact.auth_comp_id_1 -_pdbx_validate_close_contact.auth_seq_id_1 -_pdbx_validate_close_contact.PDB_ins_code_1 -_pdbx_validate_close_contact.label_alt_id_1 -_pdbx_validate_close_contact.auth_atom_id_2 -_pdbx_validate_close_contact.auth_asym_id_2 -_pdbx_validate_close_contact.auth_comp_id_2 -_pdbx_validate_close_contact.auth_seq_id_2 -_pdbx_validate_close_contact.PDB_ins_code_2 -_pdbx_validate_close_contact.label_alt_id_2 -_pdbx_validate_close_contact.dist -1 1 OD1 A ASP 8 ? ? O A HOH 329 ? ? 2.01 -2 1 NE A ARG 72 ? ? O A HOH 212 ? ? 2.12 -3 1 O A SER 57 ? ? NH2 A ARG 59 ? ? 2.13 -4 1 O4 C SO4 150 ? ? O C HOH 257 ? ? 2.14 -5 1 O A ILE 55 ? ? O A HOH 305 ? ? 2.15 -6 1 N A ILE 96 ? ? O A ARG 110 ? ? 2.18 -# -loop_ -_pdbx_validate_symm_contact.id -_pdbx_validate_symm_contact.PDB_model_num -_pdbx_validate_symm_contact.auth_atom_id_1 -_pdbx_validate_symm_contact.auth_asym_id_1 -_pdbx_validate_symm_contact.auth_comp_id_1 -_pdbx_validate_symm_contact.auth_seq_id_1 -_pdbx_validate_symm_contact.PDB_ins_code_1 -_pdbx_validate_symm_contact.label_alt_id_1 -_pdbx_validate_symm_contact.site_symmetry_1 -_pdbx_validate_symm_contact.auth_atom_id_2 -_pdbx_validate_symm_contact.auth_asym_id_2 -_pdbx_validate_symm_contact.auth_comp_id_2 -_pdbx_validate_symm_contact.auth_seq_id_2 -_pdbx_validate_symm_contact.PDB_ins_code_2 -_pdbx_validate_symm_contact.label_alt_id_2 -_pdbx_validate_symm_contact.site_symmetry_2 -_pdbx_validate_symm_contact.dist -1 1 O C HOH 240 ? ? 1_555 O A HOH 263 ? ? 5_666 2.07 -2 1 O4 C SO4 150 ? ? 1_555 O A HOH 273 ? ? 5_666 2.18 -# -loop_ -_pdbx_validate_rmsd_bond.id -_pdbx_validate_rmsd_bond.PDB_model_num -_pdbx_validate_rmsd_bond.auth_atom_id_1 -_pdbx_validate_rmsd_bond.auth_asym_id_1 -_pdbx_validate_rmsd_bond.auth_comp_id_1 -_pdbx_validate_rmsd_bond.auth_seq_id_1 -_pdbx_validate_rmsd_bond.PDB_ins_code_1 -_pdbx_validate_rmsd_bond.label_alt_id_1 -_pdbx_validate_rmsd_bond.auth_atom_id_2 -_pdbx_validate_rmsd_bond.auth_asym_id_2 -_pdbx_validate_rmsd_bond.auth_comp_id_2 -_pdbx_validate_rmsd_bond.auth_seq_id_2 -_pdbx_validate_rmsd_bond.PDB_ins_code_2 -_pdbx_validate_rmsd_bond.label_alt_id_2 -_pdbx_validate_rmsd_bond.bond_value -_pdbx_validate_rmsd_bond.bond_target_value -_pdbx_validate_rmsd_bond.bond_deviation -_pdbx_validate_rmsd_bond.bond_standard_deviation -_pdbx_validate_rmsd_bond.linker_flag -1 1 C4 C DG 111 ? ? C5 C DG 111 ? ? 1.334 1.379 -0.045 0.007 N -2 1 P C DC 112 ? ? "O5'" C DC 112 ? ? 1.680 1.593 0.087 0.010 N -# -loop_ -_pdbx_validate_rmsd_angle.id -_pdbx_validate_rmsd_angle.PDB_model_num -_pdbx_validate_rmsd_angle.auth_atom_id_1 -_pdbx_validate_rmsd_angle.auth_asym_id_1 -_pdbx_validate_rmsd_angle.auth_comp_id_1 -_pdbx_validate_rmsd_angle.auth_seq_id_1 -_pdbx_validate_rmsd_angle.PDB_ins_code_1 -_pdbx_validate_rmsd_angle.label_alt_id_1 -_pdbx_validate_rmsd_angle.auth_atom_id_2 -_pdbx_validate_rmsd_angle.auth_asym_id_2 -_pdbx_validate_rmsd_angle.auth_comp_id_2 -_pdbx_validate_rmsd_angle.auth_seq_id_2 -_pdbx_validate_rmsd_angle.PDB_ins_code_2 -_pdbx_validate_rmsd_angle.label_alt_id_2 -_pdbx_validate_rmsd_angle.auth_atom_id_3 -_pdbx_validate_rmsd_angle.auth_asym_id_3 -_pdbx_validate_rmsd_angle.auth_comp_id_3 -_pdbx_validate_rmsd_angle.auth_seq_id_3 -_pdbx_validate_rmsd_angle.PDB_ins_code_3 -_pdbx_validate_rmsd_angle.label_alt_id_3 -_pdbx_validate_rmsd_angle.angle_value -_pdbx_validate_rmsd_angle.angle_target_value -_pdbx_validate_rmsd_angle.angle_deviation -_pdbx_validate_rmsd_angle.angle_standard_deviation -_pdbx_validate_rmsd_angle.linker_flag -1 1 "O4'" C DG 111 ? ? "C4'" C DG 111 ? ? "C3'" C DG 111 ? ? 99.92 104.50 -4.58 0.40 N -2 1 "C1'" C DG 111 ? ? "O4'" C DG 111 ? ? "C4'" C DG 111 ? ? 115.92 110.30 5.62 0.70 N -3 1 C2 C DG 111 ? ? N3 C DG 111 ? ? C4 C DG 111 ? ? 115.11 111.90 3.21 0.50 N -4 1 "O3'" C DG 111 ? ? P C DC 112 ? ? OP2 C DC 112 ? ? 123.85 110.50 13.35 1.10 Y -5 1 "C5'" C DC 112 ? ? "C4'" C DC 112 ? ? "O4'" C DC 112 ? ? 120.39 109.80 10.59 1.10 N -6 1 N1 C DC 112 ? ? C2 C DC 112 ? ? N3 C DC 112 ? ? 125.06 119.20 5.86 0.70 N -7 1 C2 C DC 112 ? ? N3 C DC 112 ? ? C4 C DC 112 ? ? 114.89 119.90 -5.01 0.50 N -8 1 C5 C DC 112 ? ? C6 C DC 112 ? ? N1 C DC 112 ? ? 116.66 121.00 -4.34 0.50 N -9 1 N1 C DC 112 ? ? C2 C DC 112 ? ? O2 C DC 112 ? ? 114.20 118.90 -4.70 0.60 N -10 1 CA A ASP 12 ? ? CB A ASP 12 ? ? CG A ASP 12 ? ? 91.04 113.40 -22.36 2.20 N -11 1 CB A ASP 12 ? ? CG A ASP 12 ? ? OD1 A ASP 12 ? ? 107.96 118.30 -10.34 0.90 N -12 1 CB A TYR 17 ? ? CG A TYR 17 ? ? CD1 A TYR 17 ? ? 117.39 121.00 -3.61 0.60 N -13 1 N A SER 28 ? ? CA A SER 28 ? ? CB A SER 28 ? ? 98.71 110.50 -11.79 1.50 N -14 1 CB A ALA 46 ? ? CA A ALA 46 ? ? C A ALA 46 ? ? 119.53 110.10 9.43 1.50 N -15 1 CB A ASP 54 ? ? CG A ASP 54 ? ? OD2 A ASP 54 ? ? 112.60 118.30 -5.70 0.90 N -16 1 CB A ARG 59 ? ? CA A ARG 59 ? ? C A ARG 59 ? ? 129.44 110.40 19.04 2.00 N -17 1 NE A ARG 59 ? ? CZ A ARG 59 ? ? NH1 A ARG 59 ? ? 116.91 120.30 -3.39 0.50 N -18 1 NE A ARG 69 ? ? CZ A ARG 69 ? ? NH1 A ARG 69 ? ? 126.54 120.30 6.24 0.50 N -19 1 NE A ARG 72 ? ? CZ A ARG 72 ? ? NH2 A ARG 72 ? ? 112.94 120.30 -7.36 0.50 N -20 1 OE1 A GLU 73 ? ? CD A GLU 73 ? ? OE2 A GLU 73 ? ? 114.32 123.30 -8.98 1.20 N -21 1 CG A GLU 73 ? ? CD A GLU 73 ? ? OE2 A GLU 73 ? ? 130.44 118.30 12.14 2.00 N -22 1 CB A ASP 75 ? ? CG A ASP 75 ? ? OD1 A ASP 75 ? ? 111.42 118.30 -6.88 0.90 N -23 1 CB A TYR 78 ? ? CG A TYR 78 ? ? CD1 A TYR 78 ? ? 116.46 121.00 -4.54 0.60 N -24 1 NE A ARG 83 ? ? CZ A ARG 83 ? ? NH1 A ARG 83 ? ? 116.95 120.30 -3.35 0.50 N -25 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD1 A ASP 86 ? ? 132.34 118.30 14.04 0.90 N -26 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD2 A ASP 86 ? ? 111.73 118.30 -6.57 0.90 N -27 1 C A SER 91 ? ? N A SER 92 ? ? CA A SER 92 ? ? 137.00 121.70 15.30 2.50 Y -28 1 CB A ASP 93 ? ? CG A ASP 93 ? ? OD1 A ASP 93 ? ? 125.88 118.30 7.58 0.90 N -29 1 CB A LEU 95 ? ? CG A LEU 95 ? ? CD2 A LEU 95 ? ? 98.88 111.00 -12.12 1.70 N -30 1 CB A TYR 103 ? ? CG A TYR 103 ? ? CD1 A TYR 103 ? ? 125.57 121.00 4.57 0.60 N -31 1 CB A GLN 104 ? ? CG A GLN 104 ? ? CD A GLN 104 ? ? 140.20 111.60 28.60 2.60 N -32 1 CA A THR 107 ? ? CB A THR 107 ? ? CG2 A THR 107 ? ? 122.61 112.40 10.21 1.40 N -33 1 CA A ILE 109 ? ? CB A ILE 109 ? ? CG1 A ILE 109 ? ? 128.35 111.00 17.35 1.90 N -34 1 CD A ARG 110 ? ? NE A ARG 110 ? ? CZ A ARG 110 ? ? 113.73 123.60 -9.87 1.40 N -35 1 NE A ARG 110 ? ? CZ A ARG 110 ? ? NH1 A ARG 110 ? ? 116.69 120.30 -3.61 0.50 N -# -_pdbx_validate_torsion.id 1 -_pdbx_validate_torsion.PDB_model_num 1 -_pdbx_validate_torsion.auth_comp_id ASN -_pdbx_validate_torsion.auth_asym_id A -_pdbx_validate_torsion.auth_seq_id 5 -_pdbx_validate_torsion.PDB_ins_code ? -_pdbx_validate_torsion.label_alt_id ? -_pdbx_validate_torsion.phi -144.02 -_pdbx_validate_torsion.psi 21.95 -# -_pdbx_validate_chiral.id 1 -_pdbx_validate_chiral.PDB_model_num 1 -_pdbx_validate_chiral.auth_atom_id CB -_pdbx_validate_chiral.label_alt_id ? -_pdbx_validate_chiral.auth_asym_id A -_pdbx_validate_chiral.auth_comp_id ILE -_pdbx_validate_chiral.auth_seq_id 109 -_pdbx_validate_chiral.PDB_ins_code ? -_pdbx_validate_chiral.details PLANAR -_pdbx_validate_chiral.omega . -# -_pdbx_unobs_or_zero_occ_residues.id 1 -_pdbx_unobs_or_zero_occ_residues.PDB_model_num 1 -_pdbx_unobs_or_zero_occ_residues.polymer_flag Y -_pdbx_unobs_or_zero_occ_residues.occupancy_flag 1 -_pdbx_unobs_or_zero_occ_residues.auth_asym_id A -_pdbx_unobs_or_zero_occ_residues.auth_comp_id ALA -_pdbx_unobs_or_zero_occ_residues.auth_seq_id 1 -_pdbx_unobs_or_zero_occ_residues.PDB_ins_code ? -_pdbx_unobs_or_zero_occ_residues.label_asym_id B -_pdbx_unobs_or_zero_occ_residues.label_comp_id ALA -_pdbx_unobs_or_zero_occ_residues.label_seq_id 1 -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_ordinal -ALA N N N N 1 -ALA CA C N S 2 -ALA C C N N 3 -ALA O O N N 4 -ALA CB C N N 5 -ALA OXT O N N 6 -ALA H H N N 7 -ALA H2 H N N 8 -ALA HA H N N 9 -ALA HB1 H N N 10 -ALA HB2 H N N 11 -ALA HB3 H N N 12 -ALA HXT H N N 13 -ARG N N N N 14 -ARG CA C N S 15 -ARG C C N N 16 -ARG O O N N 17 -ARG CB C N N 18 -ARG CG C N N 19 -ARG CD C N N 20 -ARG NE N N N 21 -ARG CZ C N N 22 -ARG NH1 N N N 23 -ARG NH2 N N N 24 -ARG OXT O N N 25 -ARG H H N N 26 -ARG H2 H N N 27 -ARG HA H N N 28 -ARG HB2 H N N 29 -ARG HB3 H N N 30 -ARG HG2 H N N 31 -ARG HG3 H N N 32 -ARG HD2 H N N 33 -ARG HD3 H N N 34 -ARG HE H N N 35 -ARG HH11 H N N 36 -ARG HH12 H N N 37 -ARG HH21 H N N 38 -ARG HH22 H N N 39 -ARG HXT H N N 40 -ASN N N N N 41 -ASN CA C N S 42 -ASN C C N N 43 -ASN O O N N 44 -ASN CB C N N 45 -ASN CG C N N 46 -ASN OD1 O N N 47 -ASN ND2 N N N 48 -ASN OXT O N N 49 -ASN H H N N 50 -ASN H2 H N N 51 -ASN HA H N N 52 -ASN HB2 H N N 53 -ASN HB3 H N N 54 -ASN HD21 H N N 55 -ASN HD22 H N N 56 -ASN HXT H N N 57 -ASP N N N N 58 -ASP CA C N S 59 -ASP C C N N 60 -ASP O O N N 61 -ASP CB C N N 62 -ASP CG C N N 63 -ASP OD1 O N N 64 -ASP OD2 O N N 65 -ASP OXT O N N 66 -ASP H H N N 67 -ASP H2 H N N 68 -ASP HA H N N 69 -ASP HB2 H N N 70 -ASP HB3 H N N 71 -ASP HD2 H N N 72 -ASP HXT H N N 73 -DC OP3 O N N 74 -DC P P N N 75 -DC OP1 O N N 76 -DC OP2 O N N 77 -DC "O5'" O N N 78 -DC "C5'" C N N 79 -DC "C4'" C N R 80 -DC "O4'" O N N 81 -DC "C3'" C N S 82 -DC "O3'" O N N 83 -DC "C2'" C N N 84 -DC "C1'" C N R 85 -DC N1 N N N 86 -DC C2 C N N 87 -DC O2 O N N 88 -DC N3 N N N 89 -DC C4 C N N 90 -DC N4 N N N 91 -DC C5 C N N 92 -DC C6 C N N 93 -DC HOP3 H N N 94 -DC HOP2 H N N 95 -DC "H5'" H N N 96 -DC "H5''" H N N 97 -DC "H4'" H N N 98 -DC "H3'" H N N 99 -DC "HO3'" H N N 100 -DC "H2'" H N N 101 -DC "H2''" H N N 102 -DC "H1'" H N N 103 -DC H41 H N N 104 -DC H42 H N N 105 -DC H5 H N N 106 -DC H6 H N N 107 -DG OP3 O N N 108 -DG P P N N 109 -DG OP1 O N N 110 -DG OP2 O N N 111 -DG "O5'" O N N 112 -DG "C5'" C N N 113 -DG "C4'" C N R 114 -DG "O4'" O N N 115 -DG "C3'" C N S 116 -DG "O3'" O N N 117 -DG "C2'" C N N 118 -DG "C1'" C N R 119 -DG N9 N Y N 120 -DG C8 C Y N 121 -DG N7 N Y N 122 -DG C5 C Y N 123 -DG C6 C N N 124 -DG O6 O N N 125 -DG N1 N N N 126 -DG C2 C N N 127 -DG N2 N N N 128 -DG N3 N N N 129 -DG C4 C Y N 130 -DG HOP3 H N N 131 -DG HOP2 H N N 132 -DG "H5'" H N N 133 -DG "H5''" H N N 134 -DG "H4'" H N N 135 -DG "H3'" H N N 136 -DG "HO3'" H N N 137 -DG "H2'" H N N 138 -DG "H2''" H N N 139 -DG "H1'" H N N 140 -DG H8 H N N 141 -DG H1 H N N 142 -DG H21 H N N 143 -DG H22 H N N 144 -GLN N N N N 145 -GLN CA C N S 146 -GLN C C N N 147 -GLN O O N N 148 -GLN CB C N N 149 -GLN CG C N N 150 -GLN CD C N N 151 -GLN OE1 O N N 152 -GLN NE2 N N N 153 -GLN OXT O N N 154 -GLN H H N N 155 -GLN H2 H N N 156 -GLN HA H N N 157 -GLN HB2 H N N 158 -GLN HB3 H N N 159 -GLN HG2 H N N 160 -GLN HG3 H N N 161 -GLN HE21 H N N 162 -GLN HE22 H N N 163 -GLN HXT H N N 164 -GLU N N N N 165 -GLU CA C N S 166 -GLU C C N N 167 -GLU O O N N 168 -GLU CB C N N 169 -GLU CG C N N 170 -GLU CD C N N 171 -GLU OE1 O N N 172 -GLU OE2 O N N 173 -GLU OXT O N N 174 -GLU H H N N 175 -GLU H2 H N N 176 -GLU HA H N N 177 -GLU HB2 H N N 178 -GLU HB3 H N N 179 -GLU HG2 H N N 180 -GLU HG3 H N N 181 -GLU HE2 H N N 182 -GLU HXT H N N 183 -GLY N N N N 184 -GLY CA C N N 185 -GLY C C N N 186 -GLY O O N N 187 -GLY OXT O N N 188 -GLY H H N N 189 -GLY H2 H N N 190 -GLY HA2 H N N 191 -GLY HA3 H N N 192 -GLY HXT H N N 193 -HIS N N N N 194 -HIS CA C N S 195 -HIS C C N N 196 -HIS O O N N 197 -HIS CB C N N 198 -HIS CG C Y N 199 -HIS ND1 N Y N 200 -HIS CD2 C Y N 201 -HIS CE1 C Y N 202 -HIS NE2 N Y N 203 -HIS OXT O N N 204 -HIS H H N N 205 -HIS H2 H N N 206 -HIS HA H N N 207 -HIS HB2 H N N 208 -HIS HB3 H N N 209 -HIS HD1 H N N 210 -HIS HD2 H N N 211 -HIS HE1 H N N 212 -HIS HE2 H N N 213 -HIS HXT H N N 214 -HOH O O N N 215 -HOH H1 H N N 216 -HOH H2 H N N 217 -ILE N N N N 218 -ILE CA C N S 219 -ILE C C N N 220 -ILE O O N N 221 -ILE CB C N S 222 -ILE CG1 C N N 223 -ILE CG2 C N N 224 -ILE CD1 C N N 225 -ILE OXT O N N 226 -ILE H H N N 227 -ILE H2 H N N 228 -ILE HA H N N 229 -ILE HB H N N 230 -ILE HG12 H N N 231 -ILE HG13 H N N 232 -ILE HG21 H N N 233 -ILE HG22 H N N 234 -ILE HG23 H N N 235 -ILE HD11 H N N 236 -ILE HD12 H N N 237 -ILE HD13 H N N 238 -ILE HXT H N N 239 -LEU N N N N 240 -LEU CA C N S 241 -LEU C C N N 242 -LEU O O N N 243 -LEU CB C N N 244 -LEU CG C N N 245 -LEU CD1 C N N 246 -LEU CD2 C N N 247 -LEU OXT O N N 248 -LEU H H N N 249 -LEU H2 H N N 250 -LEU HA H N N 251 -LEU HB2 H N N 252 -LEU HB3 H N N 253 -LEU HG H N N 254 -LEU HD11 H N N 255 -LEU HD12 H N N 256 -LEU HD13 H N N 257 -LEU HD21 H N N 258 -LEU HD22 H N N 259 -LEU HD23 H N N 260 -LEU HXT H N N 261 -LYS N N N N 262 -LYS CA C N S 263 -LYS C C N N 264 -LYS O O N N 265 -LYS CB C N N 266 -LYS CG C N N 267 -LYS CD C N N 268 -LYS CE C N N 269 -LYS NZ N N N 270 -LYS OXT O N N 271 -LYS H H N N 272 -LYS H2 H N N 273 -LYS HA H N N 274 -LYS HB2 H N N 275 -LYS HB3 H N N 276 -LYS HG2 H N N 277 -LYS HG3 H N N 278 -LYS HD2 H N N 279 -LYS HD3 H N N 280 -LYS HE2 H N N 281 -LYS HE3 H N N 282 -LYS HZ1 H N N 283 -LYS HZ2 H N N 284 -LYS HZ3 H N N 285 -LYS HXT H N N 286 -PHE N N N N 287 -PHE CA C N S 288 -PHE C C N N 289 -PHE O O N N 290 -PHE CB C N N 291 -PHE CG C Y N 292 -PHE CD1 C Y N 293 -PHE CD2 C Y N 294 -PHE CE1 C Y N 295 -PHE CE2 C Y N 296 -PHE CZ C Y N 297 -PHE OXT O N N 298 -PHE H H N N 299 -PHE H2 H N N 300 -PHE HA H N N 301 -PHE HB2 H N N 302 -PHE HB3 H N N 303 -PHE HD1 H N N 304 -PHE HD2 H N N 305 -PHE HE1 H N N 306 -PHE HE2 H N N 307 -PHE HZ H N N 308 -PHE HXT H N N 309 -PRO N N N N 310 -PRO CA C N S 311 -PRO C C N N 312 -PRO O O N N 313 -PRO CB C N N 314 -PRO CG C N N 315 -PRO CD C N N 316 -PRO OXT O N N 317 -PRO H H N N 318 -PRO HA H N N 319 -PRO HB2 H N N 320 -PRO HB3 H N N 321 -PRO HG2 H N N 322 -PRO HG3 H N N 323 -PRO HD2 H N N 324 -PRO HD3 H N N 325 -PRO HXT H N N 326 -SER N N N N 327 -SER CA C N S 328 -SER C C N N 329 -SER O O N N 330 -SER CB C N N 331 -SER OG O N N 332 -SER OXT O N N 333 -SER H H N N 334 -SER H2 H N N 335 -SER HA H N N 336 -SER HB2 H N N 337 -SER HB3 H N N 338 -SER HG H N N 339 -SER HXT H N N 340 -SO4 S S N N 341 -SO4 O1 O N N 342 -SO4 O2 O N N 343 -SO4 O3 O N N 344 -SO4 O4 O N N 345 -THR N N N N 346 -THR CA C N S 347 -THR C C N N 348 -THR O O N N 349 -THR CB C N R 350 -THR OG1 O N N 351 -THR CG2 C N N 352 -THR OXT O N N 353 -THR H H N N 354 -THR H2 H N N 355 -THR HA H N N 356 -THR HB H N N 357 -THR HG1 H N N 358 -THR HG21 H N N 359 -THR HG22 H N N 360 -THR HG23 H N N 361 -THR HXT H N N 362 -TRP N N N N 363 -TRP CA C N S 364 -TRP C C N N 365 -TRP O O N N 366 -TRP CB C N N 367 -TRP CG C Y N 368 -TRP CD1 C Y N 369 -TRP CD2 C Y N 370 -TRP NE1 N Y N 371 -TRP CE2 C Y N 372 -TRP CE3 C Y N 373 -TRP CZ2 C Y N 374 -TRP CZ3 C Y N 375 -TRP CH2 C Y N 376 -TRP OXT O N N 377 -TRP H H N N 378 -TRP H2 H N N 379 -TRP HA H N N 380 -TRP HB2 H N N 381 -TRP HB3 H N N 382 -TRP HD1 H N N 383 -TRP HE1 H N N 384 -TRP HE3 H N N 385 -TRP HZ2 H N N 386 -TRP HZ3 H N N 387 -TRP HH2 H N N 388 -TRP HXT H N N 389 -TYR N N N N 390 -TYR CA C N S 391 -TYR C C N N 392 -TYR O O N N 393 -TYR CB C N N 394 -TYR CG C Y N 395 -TYR CD1 C Y N 396 -TYR CD2 C Y N 397 -TYR CE1 C Y N 398 -TYR CE2 C Y N 399 -TYR CZ C Y N 400 -TYR OH O N N 401 -TYR OXT O N N 402 -TYR H H N N 403 -TYR H2 H N N 404 -TYR HA H N N 405 -TYR HB2 H N N 406 -TYR HB3 H N N 407 -TYR HD1 H N N 408 -TYR HD2 H N N 409 -TYR HE1 H N N 410 -TYR HE2 H N N 411 -TYR HH H N N 412 -TYR HXT H N N 413 -VAL N N N N 414 -VAL CA C N S 415 -VAL C C N N 416 -VAL O O N N 417 -VAL CB C N N 418 -VAL CG1 C N N 419 -VAL CG2 C N N 420 -VAL OXT O N N 421 -VAL H H N N 422 -VAL H2 H N N 423 -VAL HA H N N 424 -VAL HB H N N 425 -VAL HG11 H N N 426 -VAL HG12 H N N 427 -VAL HG13 H N N 428 -VAL HG21 H N N 429 -VAL HG22 H N N 430 -VAL HG23 H N N 431 -VAL HXT H N N 432 -# -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -ALA N CA sing N N 1 -ALA N H sing N N 2 -ALA N H2 sing N N 3 -ALA CA C sing N N 4 -ALA CA CB sing N N 5 -ALA CA HA sing N N 6 -ALA C O doub N N 7 -ALA C OXT sing N N 8 -ALA CB HB1 sing N N 9 -ALA CB HB2 sing N N 10 -ALA CB HB3 sing N N 11 -ALA OXT HXT sing N N 12 -ARG N CA sing N N 13 -ARG N H sing N N 14 -ARG N H2 sing N N 15 -ARG CA C sing N N 16 -ARG CA CB sing N N 17 -ARG CA HA sing N N 18 -ARG C O doub N N 19 -ARG C OXT sing N N 20 -ARG CB CG sing N N 21 -ARG CB HB2 sing N N 22 -ARG CB HB3 sing N N 23 -ARG CG CD sing N N 24 -ARG CG HG2 sing N N 25 -ARG CG HG3 sing N N 26 -ARG CD NE sing N N 27 -ARG CD HD2 sing N N 28 -ARG CD HD3 sing N N 29 -ARG NE CZ sing N N 30 -ARG NE HE sing N N 31 -ARG CZ NH1 sing N N 32 -ARG CZ NH2 doub N N 33 -ARG NH1 HH11 sing N N 34 -ARG NH1 HH12 sing N N 35 -ARG NH2 HH21 sing N N 36 -ARG NH2 HH22 sing N N 37 -ARG OXT HXT sing N N 38 -ASN N CA sing N N 39 -ASN N H sing N N 40 -ASN N H2 sing N N 41 -ASN CA C sing N N 42 -ASN CA CB sing N N 43 -ASN CA HA sing N N 44 -ASN C O doub N N 45 -ASN C OXT sing N N 46 -ASN CB CG sing N N 47 -ASN CB HB2 sing N N 48 -ASN CB HB3 sing N N 49 -ASN CG OD1 doub N N 50 -ASN CG ND2 sing N N 51 -ASN ND2 HD21 sing N N 52 -ASN ND2 HD22 sing N N 53 -ASN OXT HXT sing N N 54 -ASP N CA sing N N 55 -ASP N H sing N N 56 -ASP N H2 sing N N 57 -ASP CA C sing N N 58 -ASP CA CB sing N N 59 -ASP CA HA sing N N 60 -ASP C O doub N N 61 -ASP C OXT sing N N 62 -ASP CB CG sing N N 63 -ASP CB HB2 sing N N 64 -ASP CB HB3 sing N N 65 -ASP CG OD1 doub N N 66 -ASP CG OD2 sing N N 67 -ASP OD2 HD2 sing N N 68 -ASP OXT HXT sing N N 69 -DC OP3 P sing N N 70 -DC OP3 HOP3 sing N N 71 -DC P OP1 doub N N 72 -DC P OP2 sing N N 73 -DC P "O5'" sing N N 74 -DC OP2 HOP2 sing N N 75 -DC "O5'" "C5'" sing N N 76 -DC "C5'" "C4'" sing N N 77 -DC "C5'" "H5'" sing N N 78 -DC "C5'" "H5''" sing N N 79 -DC "C4'" "O4'" sing N N 80 -DC "C4'" "C3'" sing N N 81 -DC "C4'" "H4'" sing N N 82 -DC "O4'" "C1'" sing N N 83 -DC "C3'" "O3'" sing N N 84 -DC "C3'" "C2'" sing N N 85 -DC "C3'" "H3'" sing N N 86 -DC "O3'" "HO3'" sing N N 87 -DC "C2'" "C1'" sing N N 88 -DC "C2'" "H2'" sing N N 89 -DC "C2'" "H2''" sing N N 90 -DC "C1'" N1 sing N N 91 -DC "C1'" "H1'" sing N N 92 -DC N1 C2 sing N N 93 -DC N1 C6 sing N N 94 -DC C2 O2 doub N N 95 -DC C2 N3 sing N N 96 -DC N3 C4 doub N N 97 -DC C4 N4 sing N N 98 -DC C4 C5 sing N N 99 -DC N4 H41 sing N N 100 -DC N4 H42 sing N N 101 -DC C5 C6 doub N N 102 -DC C5 H5 sing N N 103 -DC C6 H6 sing N N 104 -DG OP3 P sing N N 105 -DG OP3 HOP3 sing N N 106 -DG P OP1 doub N N 107 -DG P OP2 sing N N 108 -DG P "O5'" sing N N 109 -DG OP2 HOP2 sing N N 110 -DG "O5'" "C5'" sing N N 111 -DG "C5'" "C4'" sing N N 112 -DG "C5'" "H5'" sing N N 113 -DG "C5'" "H5''" sing N N 114 -DG "C4'" "O4'" sing N N 115 -DG "C4'" "C3'" sing N N 116 -DG "C4'" "H4'" sing N N 117 -DG "O4'" "C1'" sing N N 118 -DG "C3'" "O3'" sing N N 119 -DG "C3'" "C2'" sing N N 120 -DG "C3'" "H3'" sing N N 121 -DG "O3'" "HO3'" sing N N 122 -DG "C2'" "C1'" sing N N 123 -DG "C2'" "H2'" sing N N 124 -DG "C2'" "H2''" sing N N 125 -DG "C1'" N9 sing N N 126 -DG "C1'" "H1'" sing N N 127 -DG N9 C8 sing Y N 128 -DG N9 C4 sing Y N 129 -DG C8 N7 doub Y N 130 -DG C8 H8 sing N N 131 -DG N7 C5 sing Y N 132 -DG C5 C6 sing N N 133 -DG C5 C4 doub Y N 134 -DG C6 O6 doub N N 135 -DG C6 N1 sing N N 136 -DG N1 C2 sing N N 137 -DG N1 H1 sing N N 138 -DG C2 N2 sing N N 139 -DG C2 N3 doub N N 140 -DG N2 H21 sing N N 141 -DG N2 H22 sing N N 142 -DG N3 C4 sing N N 143 -GLN N CA sing N N 144 -GLN N H sing N N 145 -GLN N H2 sing N N 146 -GLN CA C sing N N 147 -GLN CA CB sing N N 148 -GLN CA HA sing N N 149 -GLN C O doub N N 150 -GLN C OXT sing N N 151 -GLN CB CG sing N N 152 -GLN CB HB2 sing N N 153 -GLN CB HB3 sing N N 154 -GLN CG CD sing N N 155 -GLN CG HG2 sing N N 156 -GLN CG HG3 sing N N 157 -GLN CD OE1 doub N N 158 -GLN CD NE2 sing N N 159 -GLN NE2 HE21 sing N N 160 -GLN NE2 HE22 sing N N 161 -GLN OXT HXT sing N N 162 -GLU N CA sing N N 163 -GLU N H sing N N 164 -GLU N H2 sing N N 165 -GLU CA C sing N N 166 -GLU CA CB sing N N 167 -GLU CA HA sing N N 168 -GLU C O doub N N 169 -GLU C OXT sing N N 170 -GLU CB CG sing N N 171 -GLU CB HB2 sing N N 172 -GLU CB HB3 sing N N 173 -GLU CG CD sing N N 174 -GLU CG HG2 sing N N 175 -GLU CG HG3 sing N N 176 -GLU CD OE1 doub N N 177 -GLU CD OE2 sing N N 178 -GLU OE2 HE2 sing N N 179 -GLU OXT HXT sing N N 180 -GLY N CA sing N N 181 -GLY N H sing N N 182 -GLY N H2 sing N N 183 -GLY CA C sing N N 184 -GLY CA HA2 sing N N 185 -GLY CA HA3 sing N N 186 -GLY C O doub N N 187 -GLY C OXT sing N N 188 -GLY OXT HXT sing N N 189 -HIS N CA sing N N 190 -HIS N H sing N N 191 -HIS N H2 sing N N 192 -HIS CA C sing N N 193 -HIS CA CB sing N N 194 -HIS CA HA sing N N 195 -HIS C O doub N N 196 -HIS C OXT sing N N 197 -HIS CB CG sing N N 198 -HIS CB HB2 sing N N 199 -HIS CB HB3 sing N N 200 -HIS CG ND1 sing Y N 201 -HIS CG CD2 doub Y N 202 -HIS ND1 CE1 doub Y N 203 -HIS ND1 HD1 sing N N 204 -HIS CD2 NE2 sing Y N 205 -HIS CD2 HD2 sing N N 206 -HIS CE1 NE2 sing Y N 207 -HIS CE1 HE1 sing N N 208 -HIS NE2 HE2 sing N N 209 -HIS OXT HXT sing N N 210 -HOH O H1 sing N N 211 -HOH O H2 sing N N 212 -ILE N CA sing N N 213 -ILE N H sing N N 214 -ILE N H2 sing N N 215 -ILE CA C sing N N 216 -ILE CA CB sing N N 217 -ILE CA HA sing N N 218 -ILE C O doub N N 219 -ILE C OXT sing N N 220 -ILE CB CG1 sing N N 221 -ILE CB CG2 sing N N 222 -ILE CB HB sing N N 223 -ILE CG1 CD1 sing N N 224 -ILE CG1 HG12 sing N N 225 -ILE CG1 HG13 sing N N 226 -ILE CG2 HG21 sing N N 227 -ILE CG2 HG22 sing N N 228 -ILE CG2 HG23 sing N N 229 -ILE CD1 HD11 sing N N 230 -ILE CD1 HD12 sing N N 231 -ILE CD1 HD13 sing N N 232 -ILE OXT HXT sing N N 233 -LEU N CA sing N N 234 -LEU N H sing N N 235 -LEU N H2 sing N N 236 -LEU CA C sing N N 237 -LEU CA CB sing N N 238 -LEU CA HA sing N N 239 -LEU C O doub N N 240 -LEU C OXT sing N N 241 -LEU CB CG sing N N 242 -LEU CB HB2 sing N N 243 -LEU CB HB3 sing N N 244 -LEU CG CD1 sing N N 245 -LEU CG CD2 sing N N 246 -LEU CG HG sing N N 247 -LEU CD1 HD11 sing N N 248 -LEU CD1 HD12 sing N N 249 -LEU CD1 HD13 sing N N 250 -LEU CD2 HD21 sing N N 251 -LEU CD2 HD22 sing N N 252 -LEU CD2 HD23 sing N N 253 -LEU OXT HXT sing N N 254 -LYS N CA sing N N 255 -LYS N H sing N N 256 -LYS N H2 sing N N 257 -LYS CA C sing N N 258 -LYS CA CB sing N N 259 -LYS CA HA sing N N 260 -LYS C O doub N N 261 -LYS C OXT sing N N 262 -LYS CB CG sing N N 263 -LYS CB HB2 sing N N 264 -LYS CB HB3 sing N N 265 -LYS CG CD sing N N 266 -LYS CG HG2 sing N N 267 -LYS CG HG3 sing N N 268 -LYS CD CE sing N N 269 -LYS CD HD2 sing N N 270 -LYS CD HD3 sing N N 271 -LYS CE NZ sing N N 272 -LYS CE HE2 sing N N 273 -LYS CE HE3 sing N N 274 -LYS NZ HZ1 sing N N 275 -LYS NZ HZ2 sing N N 276 -LYS NZ HZ3 sing N N 277 -LYS OXT HXT sing N N 278 -PHE N CA sing N N 279 -PHE N H sing N N 280 -PHE N H2 sing N N 281 -PHE CA C sing N N 282 -PHE CA CB sing N N 283 -PHE CA HA sing N N 284 -PHE C O doub N N 285 -PHE C OXT sing N N 286 -PHE CB CG sing N N 287 -PHE CB HB2 sing N N 288 -PHE CB HB3 sing N N 289 -PHE CG CD1 doub Y N 290 -PHE CG CD2 sing Y N 291 -PHE CD1 CE1 sing Y N 292 -PHE CD1 HD1 sing N N 293 -PHE CD2 CE2 doub Y N 294 -PHE CD2 HD2 sing N N 295 -PHE CE1 CZ doub Y N 296 -PHE CE1 HE1 sing N N 297 -PHE CE2 CZ sing Y N 298 -PHE CE2 HE2 sing N N 299 -PHE CZ HZ sing N N 300 -PHE OXT HXT sing N N 301 -PRO N CA sing N N 302 -PRO N CD sing N N 303 -PRO N H sing N N 304 -PRO CA C sing N N 305 -PRO CA CB sing N N 306 -PRO CA HA sing N N 307 -PRO C O doub N N 308 -PRO C OXT sing N N 309 -PRO CB CG sing N N 310 -PRO CB HB2 sing N N 311 -PRO CB HB3 sing N N 312 -PRO CG CD sing N N 313 -PRO CG HG2 sing N N 314 -PRO CG HG3 sing N N 315 -PRO CD HD2 sing N N 316 -PRO CD HD3 sing N N 317 -PRO OXT HXT sing N N 318 -SER N CA sing N N 319 -SER N H sing N N 320 -SER N H2 sing N N 321 -SER CA C sing N N 322 -SER CA CB sing N N 323 -SER CA HA sing N N 324 -SER C O doub N N 325 -SER C OXT sing N N 326 -SER CB OG sing N N 327 -SER CB HB2 sing N N 328 -SER CB HB3 sing N N 329 -SER OG HG sing N N 330 -SER OXT HXT sing N N 331 -SO4 S O1 doub N N 332 -SO4 S O2 doub N N 333 -SO4 S O3 sing N N 334 -SO4 S O4 sing N N 335 -THR N CA sing N N 336 -THR N H sing N N 337 -THR N H2 sing N N 338 -THR CA C sing N N 339 -THR CA CB sing N N 340 -THR CA HA sing N N 341 -THR C O doub N N 342 -THR C OXT sing N N 343 -THR CB OG1 sing N N 344 -THR CB CG2 sing N N 345 -THR CB HB sing N N 346 -THR OG1 HG1 sing N N 347 -THR CG2 HG21 sing N N 348 -THR CG2 HG22 sing N N 349 -THR CG2 HG23 sing N N 350 -THR OXT HXT sing N N 351 -TRP N CA sing N N 352 -TRP N H sing N N 353 -TRP N H2 sing N N 354 -TRP CA C sing N N 355 -TRP CA CB sing N N 356 -TRP CA HA sing N N 357 -TRP C O doub N N 358 -TRP C OXT sing N N 359 -TRP CB CG sing N N 360 -TRP CB HB2 sing N N 361 -TRP CB HB3 sing N N 362 -TRP CG CD1 doub Y N 363 -TRP CG CD2 sing Y N 364 -TRP CD1 NE1 sing Y N 365 -TRP CD1 HD1 sing N N 366 -TRP CD2 CE2 doub Y N 367 -TRP CD2 CE3 sing Y N 368 -TRP NE1 CE2 sing Y N 369 -TRP NE1 HE1 sing N N 370 -TRP CE2 CZ2 sing Y N 371 -TRP CE3 CZ3 doub Y N 372 -TRP CE3 HE3 sing N N 373 -TRP CZ2 CH2 doub Y N 374 -TRP CZ2 HZ2 sing N N 375 -TRP CZ3 CH2 sing Y N 376 -TRP CZ3 HZ3 sing N N 377 -TRP CH2 HH2 sing N N 378 -TRP OXT HXT sing N N 379 -TYR N CA sing N N 380 -TYR N H sing N N 381 -TYR N H2 sing N N 382 -TYR CA C sing N N 383 -TYR CA CB sing N N 384 -TYR CA HA sing N N 385 -TYR C O doub N N 386 -TYR C OXT sing N N 387 -TYR CB CG sing N N 388 -TYR CB HB2 sing N N 389 -TYR CB HB3 sing N N 390 -TYR CG CD1 doub Y N 391 -TYR CG CD2 sing Y N 392 -TYR CD1 CE1 sing Y N 393 -TYR CD1 HD1 sing N N 394 -TYR CD2 CE2 doub Y N 395 -TYR CD2 HD2 sing N N 396 -TYR CE1 CZ doub Y N 397 -TYR CE1 HE1 sing N N 398 -TYR CE2 CZ sing Y N 399 -TYR CE2 HE2 sing N N 400 -TYR CZ OH sing N N 401 -TYR OH HH sing N N 402 -TYR OXT HXT sing N N 403 -VAL N CA sing N N 404 -VAL N H sing N N 405 -VAL N H2 sing N N 406 -VAL CA C sing N N 407 -VAL CA CB sing N N 408 -VAL CA HA sing N N 409 -VAL C O doub N N 410 -VAL C OXT sing N N 411 -VAL CB CG1 sing N N 412 -VAL CB CG2 sing N N 413 -VAL CB HB sing N N 414 -VAL CG1 HG11 sing N N 415 -VAL CG1 HG12 sing N N 416 -VAL CG1 HG13 sing N N 417 -VAL CG2 HG21 sing N N 418 -VAL CG2 HG22 sing N N 419 -VAL CG2 HG23 sing N N 420 -VAL OXT HXT sing N N 421 -# -_atom_sites.entry_id 1RNB -_atom_sites.fract_transf_matrix[1][1] 0.017250 -_atom_sites.fract_transf_matrix[1][2] 0.009960 -_atom_sites.fract_transf_matrix[1][3] 0.000000 -_atom_sites.fract_transf_matrix[2][1] 0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.019919 -_atom_sites.fract_transf_matrix[2][3] 0.000000 -_atom_sites.fract_transf_matrix[3][1] 0.000000 -_atom_sites.fract_transf_matrix[3][2] 0.000000 -_atom_sites.fract_transf_matrix[3][3] 0.011714 -_atom_sites.fract_transf_vector[1] 0.00000 -_atom_sites.fract_transf_vector[2] 0.00000 -_atom_sites.fract_transf_vector[3] 0.00000 -# -_atom_sites_footnote.id 1 -_atom_sites_footnote.text 'THE SIDE CHAINS OF RESIDUES 2, 59, 60, AND 62 HAVE NO DENSITY.' -# -loop_ -_atom_type.symbol -C -N -O -P -S -# -loop_ -_atom_site.group_PDB -_atom_site.id -_atom_site.type_symbol -_atom_site.label_atom_id -_atom_site.label_alt_id -_atom_site.label_comp_id -_atom_site.label_asym_id -_atom_site.label_entity_id -_atom_site.label_seq_id -_atom_site.pdbx_PDB_ins_code -_atom_site.Cartn_x -_atom_site.Cartn_y -_atom_site.Cartn_z -_atom_site.occupancy -_atom_site.B_iso_or_equiv -_atom_site.pdbx_formal_charge -_atom_site.auth_seq_id -_atom_site.auth_comp_id -_atom_site.auth_asym_id -_atom_site.auth_atom_id -_atom_site.pdbx_PDB_model_num -ATOM 1 O "O5'" . DG A 1 1 ? 33.851 21.167 73.726 1.00 21.99 ? 111 DG C "O5'" 1 -ATOM 2 C "C5'" . DG A 1 1 ? 34.860 20.747 74.606 1.00 21.00 ? 111 DG C "C5'" 1 -ATOM 3 C "C4'" . DG A 1 1 ? 36.193 20.785 73.898 1.00 21.32 ? 111 DG C "C4'" 1 -ATOM 4 O "O4'" . DG A 1 1 ? 36.352 22.005 73.214 1.00 21.02 ? 111 DG C "O4'" 1 -ATOM 5 C "C3'" . DG A 1 1 ? 37.358 20.904 74.936 1.00 22.32 ? 111 DG C "C3'" 1 -ATOM 6 O "O3'" . DG A 1 1 ? 38.456 20.129 74.423 1.00 22.68 ? 111 DG C "O3'" 1 -ATOM 7 C "C2'" . DG A 1 1 ? 37.614 22.403 75.058 1.00 21.47 ? 111 DG C "C2'" 1 -ATOM 8 C "C1'" . DG A 1 1 ? 37.468 22.758 73.565 1.00 21.65 ? 111 DG C "C1'" 1 -ATOM 9 N N9 . DG A 1 1 ? 37.119 24.204 73.404 1.00 22.39 ? 111 DG C N9 1 -ATOM 10 C C8 . DG A 1 1 ? 37.438 24.984 72.324 1.00 21.36 ? 111 DG C C8 1 -ATOM 11 N N7 . DG A 1 1 ? 37.056 26.225 72.499 1.00 22.20 ? 111 DG C N7 1 -ATOM 12 C C5 . DG A 1 1 ? 36.526 26.259 73.746 1.00 22.88 ? 111 DG C C5 1 -ATOM 13 C C6 . DG A 1 1 ? 35.949 27.339 74.467 1.00 23.85 ? 111 DG C C6 1 -ATOM 14 O O6 . DG A 1 1 ? 35.809 28.526 74.068 1.00 25.48 ? 111 DG C O6 1 -ATOM 15 N N1 . DG A 1 1 ? 35.484 26.998 75.731 1.00 23.74 ? 111 DG C N1 1 -ATOM 16 C C2 . DG A 1 1 ? 35.586 25.780 76.287 1.00 23.28 ? 111 DG C C2 1 -ATOM 17 N N2 . DG A 1 1 ? 35.074 25.613 77.542 1.00 22.64 ? 111 DG C N2 1 -ATOM 18 N N3 . DG A 1 1 ? 36.106 24.755 75.594 1.00 23.57 ? 111 DG C N3 1 -ATOM 19 C C4 . DG A 1 1 ? 36.551 25.068 74.347 1.00 22.90 ? 111 DG C C4 1 -ATOM 20 P P . DC A 1 2 ? 38.689 18.619 74.697 1.00 24.92 ? 112 DC C P 1 -ATOM 21 O OP1 . DC A 1 2 ? 39.819 18.292 73.701 1.00 24.90 ? 112 DC C OP1 1 -ATOM 22 O OP2 . DC A 1 2 ? 37.612 17.633 74.798 1.00 24.12 ? 112 DC C OP2 1 -ATOM 23 O "O5'" . DC A 1 2 ? 39.408 18.543 76.213 1.00 25.74 ? 112 DC C "O5'" 1 -ATOM 24 C "C5'" . DC A 1 2 ? 40.501 19.443 76.478 1.00 26.61 ? 112 DC C "C5'" 1 -ATOM 25 C "C4'" . DC A 1 2 ? 40.240 20.129 77.785 1.00 27.17 ? 112 DC C "C4'" 1 -ATOM 26 O "O4'" . DC A 1 2 ? 39.414 21.253 77.840 1.00 26.80 ? 112 DC C "O4'" 1 -ATOM 27 C "C3'" . DC A 1 2 ? 39.907 19.251 78.934 1.00 27.76 ? 112 DC C "C3'" 1 -ATOM 28 O "O3'" . DC A 1 2 ? 41.013 18.587 79.549 1.00 28.84 ? 112 DC C "O3'" 1 -ATOM 29 C "C2'" . DC A 1 2 ? 39.093 20.116 79.885 1.00 27.07 ? 112 DC C "C2'" 1 -ATOM 30 C "C1'" . DC A 1 2 ? 38.740 21.350 79.116 1.00 25.78 ? 112 DC C "C1'" 1 -ATOM 31 N N1 . DC A 1 2 ? 37.294 21.411 78.904 1.00 24.62 ? 112 DC C N1 1 -ATOM 32 C C2 . DC A 1 2 ? 36.751 22.626 79.044 1.00 25.15 ? 112 DC C C2 1 -ATOM 33 O O2 . DC A 1 2 ? 37.560 23.511 79.377 1.00 27.35 ? 112 DC C O2 1 -ATOM 34 N N3 . DC A 1 2 ? 35.472 22.916 78.848 1.00 24.24 ? 112 DC C N3 1 -ATOM 35 C C4 . DC A 1 2 ? 34.716 21.892 78.531 1.00 23.77 ? 112 DC C C4 1 -ATOM 36 N N4 . DC A 1 2 ? 33.408 22.189 78.337 1.00 22.60 ? 112 DC C N4 1 -ATOM 37 C C5 . DC A 1 2 ? 35.214 20.605 78.363 1.00 23.79 ? 112 DC C C5 1 -ATOM 38 C C6 . DC A 1 2 ? 36.533 20.362 78.555 1.00 24.05 ? 112 DC C C6 1 -ATOM 39 N N . GLN B 2 2 ? 38.025 10.823 51.635 1.00 48.52 ? 2 GLN A N 1 -ATOM 40 C CA . GLN B 2 2 ? 38.157 10.128 52.933 1.00 47.92 ? 2 GLN A CA 1 -ATOM 41 C C . GLN B 2 2 ? 37.971 11.013 54.165 1.00 46.56 ? 2 GLN A C 1 -ATOM 42 O O . GLN B 2 2 ? 37.307 10.480 55.116 1.00 47.96 ? 2 GLN A O 1 -ATOM 43 C CB . GLN B 2 2 ? 39.437 9.272 52.991 1.00 48.66 ? 2 GLN A CB 1 -ATOM 44 N N . VAL B 2 3 ? 38.510 12.230 54.232 1.00 43.80 ? 3 VAL A N 1 -ATOM 45 C CA . VAL B 2 3 ? 38.214 13.010 55.440 1.00 41.26 ? 3 VAL A CA 1 -ATOM 46 C C . VAL B 2 3 ? 37.381 14.224 55.006 1.00 39.50 ? 3 VAL A C 1 -ATOM 47 O O . VAL B 2 3 ? 37.888 15.140 54.333 1.00 39.84 ? 3 VAL A O 1 -ATOM 48 C CB . VAL B 2 3 ? 39.388 13.387 56.352 1.00 41.27 ? 3 VAL A CB 1 -ATOM 49 C CG1 . VAL B 2 3 ? 39.137 14.627 57.245 1.00 40.70 ? 3 VAL A CG1 1 -ATOM 50 C CG2 . VAL B 2 3 ? 39.625 12.264 57.344 1.00 41.20 ? 3 VAL A CG2 1 -ATOM 51 N N . ILE B 2 4 ? 36.126 14.209 55.422 1.00 37.06 ? 4 ILE A N 1 -ATOM 52 C CA . ILE B 2 4 ? 35.203 15.341 55.148 1.00 34.76 ? 4 ILE A CA 1 -ATOM 53 C C . ILE B 2 4 ? 35.036 15.945 56.566 1.00 33.72 ? 4 ILE A C 1 -ATOM 54 O O . ILE B 2 4 ? 34.402 15.349 57.416 1.00 33.15 ? 4 ILE A O 1 -ATOM 55 C CB . ILE B 2 4 ? 33.888 14.850 54.500 1.00 33.89 ? 4 ILE A CB 1 -ATOM 56 C CG1 . ILE B 2 4 ? 34.199 13.897 53.322 1.00 34.22 ? 4 ILE A CG1 1 -ATOM 57 C CG2 . ILE B 2 4 ? 32.909 15.976 54.215 1.00 33.23 ? 4 ILE A CG2 1 -ATOM 58 C CD1 . ILE B 2 4 ? 33.041 12.927 52.951 1.00 33.94 ? 4 ILE A CD1 1 -ATOM 59 N N . ASN B 2 5 ? 35.620 17.094 56.793 1.00 32.97 ? 5 ASN A N 1 -ATOM 60 C CA . ASN B 2 5 ? 35.647 17.777 58.064 1.00 31.83 ? 5 ASN A CA 1 -ATOM 61 C C . ASN B 2 5 ? 35.569 19.271 57.969 1.00 30.86 ? 5 ASN A C 1 -ATOM 62 O O . ASN B 2 5 ? 35.939 19.921 58.956 1.00 31.36 ? 5 ASN A O 1 -ATOM 63 C CB . ASN B 2 5 ? 36.843 17.226 58.851 1.00 32.40 ? 5 ASN A CB 1 -ATOM 64 C CG . ASN B 2 5 ? 38.155 17.880 58.452 1.00 32.93 ? 5 ASN A CG 1 -ATOM 65 O OD1 . ASN B 2 5 ? 38.355 18.440 57.374 1.00 32.99 ? 5 ASN A OD1 1 -ATOM 66 N ND2 . ASN B 2 5 ? 39.151 17.910 59.341 1.00 33.30 ? 5 ASN A ND2 1 -ATOM 67 N N . THR B 2 6 ? 35.074 19.860 56.919 1.00 30.51 ? 6 THR A N 1 -ATOM 68 C CA . THR B 2 6 ? 34.873 21.313 56.784 1.00 30.29 ? 6 THR A CA 1 -ATOM 69 C C . THR B 2 6 ? 33.358 21.575 56.930 1.00 30.10 ? 6 THR A C 1 -ATOM 70 O O . THR B 2 6 ? 32.498 20.654 56.767 1.00 30.22 ? 6 THR A O 1 -ATOM 71 C CB . THR B 2 6 ? 35.443 21.890 55.421 1.00 31.11 ? 6 THR A CB 1 -ATOM 72 O OG1 . THR B 2 6 ? 34.859 21.012 54.360 1.00 31.73 ? 6 THR A OG1 1 -ATOM 73 C CG2 . THR B 2 6 ? 36.975 21.675 55.377 1.00 31.35 ? 6 THR A CG2 1 -ATOM 74 N N . PHE B 2 7 ? 32.978 22.800 57.183 1.00 29.14 ? 7 PHE A N 1 -ATOM 75 C CA . PHE B 2 7 ? 31.575 23.113 57.286 1.00 30.57 ? 7 PHE A CA 1 -ATOM 76 C C . PHE B 2 7 ? 30.866 22.877 55.947 1.00 31.77 ? 7 PHE A C 1 -ATOM 77 O O . PHE B 2 7 ? 29.706 22.430 56.025 1.00 32.30 ? 7 PHE A O 1 -ATOM 78 C CB . PHE B 2 7 ? 31.283 24.516 57.791 1.00 30.52 ? 7 PHE A CB 1 -ATOM 79 C CG . PHE B 2 7 ? 31.737 24.969 59.133 1.00 30.44 ? 7 PHE A CG 1 -ATOM 80 C CD1 . PHE B 2 7 ? 31.051 24.528 60.287 1.00 30.02 ? 7 PHE A CD1 1 -ATOM 81 C CD2 . PHE B 2 7 ? 32.848 25.807 59.265 1.00 30.55 ? 7 PHE A CD2 1 -ATOM 82 C CE1 . PHE B 2 7 ? 31.505 24.952 61.538 1.00 28.99 ? 7 PHE A CE1 1 -ATOM 83 C CE2 . PHE B 2 7 ? 33.280 26.248 60.520 1.00 29.75 ? 7 PHE A CE2 1 -ATOM 84 C CZ . PHE B 2 7 ? 32.606 25.805 61.639 1.00 28.98 ? 7 PHE A CZ 1 -ATOM 85 N N . ASP B 2 8 ? 31.422 23.176 54.779 1.00 33.10 ? 8 ASP A N 1 -ATOM 86 C CA . ASP B 2 8 ? 30.574 22.938 53.584 1.00 34.38 ? 8 ASP A CA 1 -ATOM 87 C C . ASP B 2 8 ? 30.505 21.451 53.262 1.00 32.33 ? 8 ASP A C 1 -ATOM 88 O O . ASP B 2 8 ? 29.440 20.912 52.861 1.00 32.02 ? 8 ASP A O 1 -ATOM 89 C CB . ASP B 2 8 ? 30.970 23.861 52.447 1.00 38.81 ? 8 ASP A CB 1 -ATOM 90 C CG . ASP B 2 8 ? 30.867 25.359 52.695 1.00 42.90 ? 8 ASP A CG 1 -ATOM 91 O OD1 . ASP B 2 8 ? 29.981 25.866 53.471 1.00 44.64 ? 8 ASP A OD1 1 -ATOM 92 O OD2 . ASP B 2 8 ? 31.699 26.159 52.129 1.00 45.14 ? 8 ASP A OD2 1 -ATOM 93 N N . GLY B 2 9 ? 31.593 20.732 53.461 1.00 29.93 ? 9 GLY A N 1 -ATOM 94 C CA . GLY B 2 9 ? 31.674 19.295 53.124 1.00 27.95 ? 9 GLY A CA 1 -ATOM 95 C C . GLY B 2 9 ? 30.761 18.400 53.934 1.00 26.67 ? 9 GLY A C 1 -ATOM 96 O O . GLY B 2 9 ? 30.100 17.481 53.461 1.00 25.09 ? 9 GLY A O 1 -ATOM 97 N N . VAL B 2 10 ? 30.750 18.789 55.214 1.00 25.81 ? 10 VAL A N 1 -ATOM 98 C CA . VAL B 2 10 ? 29.956 18.050 56.217 1.00 23.99 ? 10 VAL A CA 1 -ATOM 99 C C . VAL B 2 10 ? 28.496 18.423 56.045 1.00 24.26 ? 10 VAL A C 1 -ATOM 100 O O . VAL B 2 10 ? 27.700 17.487 56.055 1.00 23.93 ? 10 VAL A O 1 -ATOM 101 C CB . VAL B 2 10 ? 30.625 18.174 57.607 1.00 22.60 ? 10 VAL A CB 1 -ATOM 102 C CG1 . VAL B 2 10 ? 29.611 17.549 58.595 1.00 22.94 ? 10 VAL A CG1 1 -ATOM 103 C CG2 . VAL B 2 10 ? 31.969 17.472 57.673 1.00 21.02 ? 10 VAL A CG2 1 -ATOM 104 N N . ALA B 2 11 ? 28.171 19.685 55.893 1.00 25.56 ? 11 ALA A N 1 -ATOM 105 C CA . ALA B 2 11 ? 26.837 20.260 55.715 1.00 26.24 ? 11 ALA A CA 1 -ATOM 106 C C . ALA B 2 11 ? 26.192 19.432 54.600 1.00 27.92 ? 11 ALA A C 1 -ATOM 107 O O . ALA B 2 11 ? 25.085 18.862 54.574 1.00 27.89 ? 11 ALA A O 1 -ATOM 108 C CB . ALA B 2 11 ? 26.932 21.754 55.467 1.00 25.01 ? 11 ALA A CB 1 -ATOM 109 N N . ASP B 2 12 ? 27.041 19.385 53.570 1.00 29.93 ? 12 ASP A N 1 -ATOM 110 C CA . ASP B 2 12 ? 26.856 18.668 52.321 1.00 30.41 ? 12 ASP A CA 1 -ATOM 111 C C . ASP B 2 12 ? 26.343 17.256 52.402 1.00 28.13 ? 12 ASP A C 1 -ATOM 112 O O . ASP B 2 12 ? 25.318 16.751 51.986 1.00 28.32 ? 12 ASP A O 1 -ATOM 113 C CB . ASP B 2 12 ? 28.351 18.416 51.845 1.00 35.25 ? 12 ASP A CB 1 -ATOM 114 C CG . ASP B 2 12 ? 27.948 18.638 50.368 1.00 39.39 ? 12 ASP A CG 1 -ATOM 115 O OD1 . ASP B 2 12 ? 27.585 19.840 50.240 1.00 41.47 ? 12 ASP A OD1 1 -ATOM 116 O OD2 . ASP B 2 12 ? 27.901 17.629 49.622 1.00 41.83 ? 12 ASP A OD2 1 -ATOM 117 N N . TYR B 2 13 ? 27.249 16.504 52.985 1.00 26.24 ? 13 TYR A N 1 -ATOM 118 C CA . TYR B 2 13 ? 27.152 15.092 53.295 1.00 26.00 ? 13 TYR A CA 1 -ATOM 119 C C . TYR B 2 13 ? 25.887 14.816 54.107 1.00 27.09 ? 13 TYR A C 1 -ATOM 120 O O . TYR B 2 13 ? 25.105 13.873 53.750 1.00 27.56 ? 13 TYR A O 1 -ATOM 121 C CB . TYR B 2 13 ? 28.473 14.618 53.949 1.00 24.61 ? 13 TYR A CB 1 -ATOM 122 C CG . TYR B 2 13 ? 28.686 13.129 53.867 1.00 23.65 ? 13 TYR A CG 1 -ATOM 123 C CD1 . TYR B 2 13 ? 27.977 12.301 54.719 1.00 23.33 ? 13 TYR A CD1 1 -ATOM 124 C CD2 . TYR B 2 13 ? 29.542 12.559 52.935 1.00 23.13 ? 13 TYR A CD2 1 -ATOM 125 C CE1 . TYR B 2 13 ? 28.111 10.914 54.643 1.00 23.89 ? 13 TYR A CE1 1 -ATOM 126 C CE2 . TYR B 2 13 ? 29.674 11.189 52.871 1.00 23.29 ? 13 TYR A CE2 1 -ATOM 127 C CZ . TYR B 2 13 ? 28.967 10.377 53.712 1.00 23.38 ? 13 TYR A CZ 1 -ATOM 128 O OH . TYR B 2 13 ? 29.028 9.013 53.696 1.00 25.02 ? 13 TYR A OH 1 -ATOM 129 N N . LEU B 2 14 ? 25.672 15.630 55.146 1.00 27.09 ? 14 LEU A N 1 -ATOM 130 C CA . LEU B 2 14 ? 24.534 15.475 56.056 1.00 27.28 ? 14 LEU A CA 1 -ATOM 131 C C . LEU B 2 14 ? 23.235 15.606 55.277 1.00 27.67 ? 14 LEU A C 1 -ATOM 132 O O . LEU B 2 14 ? 22.385 14.721 55.418 1.00 28.17 ? 14 LEU A O 1 -ATOM 133 C CB . LEU B 2 14 ? 24.517 16.537 57.194 1.00 26.57 ? 14 LEU A CB 1 -ATOM 134 C CG . LEU B 2 14 ? 25.427 16.354 58.403 1.00 26.05 ? 14 LEU A CG 1 -ATOM 135 C CD1 . LEU B 2 14 ? 25.629 17.572 59.249 1.00 24.71 ? 14 LEU A CD1 1 -ATOM 136 C CD2 . LEU B 2 14 ? 25.005 15.087 59.118 1.00 25.25 ? 14 LEU A CD2 1 -ATOM 137 N N . GLN B 2 15 ? 23.194 16.708 54.561 1.00 29.44 ? 15 GLN A N 1 -ATOM 138 C CA . GLN B 2 15 ? 21.982 17.018 53.735 1.00 31.45 ? 15 GLN A CA 1 -ATOM 139 C C . GLN B 2 15 ? 21.652 15.906 52.744 1.00 31.55 ? 15 GLN A C 1 -ATOM 140 O O . GLN B 2 15 ? 20.526 15.378 52.594 1.00 31.43 ? 15 GLN A O 1 -ATOM 141 C CB . GLN B 2 15 ? 22.313 18.370 53.184 1.00 33.83 ? 15 GLN A CB 1 -ATOM 142 C CG . GLN B 2 15 ? 21.344 18.847 52.152 1.00 38.26 ? 15 GLN A CG 1 -ATOM 143 C CD . GLN B 2 15 ? 21.447 20.350 51.982 1.00 41.67 ? 15 GLN A CD 1 -ATOM 144 O OE1 . GLN B 2 15 ? 20.910 20.928 51.015 1.00 44.14 ? 15 GLN A OE1 1 -ATOM 145 N NE2 . GLN B 2 15 ? 22.131 21.085 52.894 1.00 43.21 ? 15 GLN A NE2 1 -ATOM 146 N N . THR B 2 16 ? 22.673 15.377 52.052 1.00 30.44 ? 16 THR A N 1 -ATOM 147 C CA . THR B 2 16 ? 22.514 14.308 51.108 1.00 29.74 ? 16 THR A CA 1 -ATOM 148 C C . THR B 2 16 ? 22.358 12.920 51.701 1.00 28.69 ? 16 THR A C 1 -ATOM 149 O O . THR B 2 16 ? 21.479 12.228 51.149 1.00 28.73 ? 16 THR A O 1 -ATOM 150 C CB . THR B 2 16 ? 23.697 14.194 50.052 1.00 30.13 ? 16 THR A CB 1 -ATOM 151 O OG1 . THR B 2 16 ? 23.992 15.484 49.470 1.00 30.59 ? 16 THR A OG1 1 -ATOM 152 C CG2 . THR B 2 16 ? 23.481 13.016 49.093 1.00 29.72 ? 16 THR A CG2 1 -ATOM 153 N N . TYR B 2 17 ? 23.157 12.505 52.639 1.00 27.62 ? 17 TYR A N 1 -ATOM 154 C CA . TYR B 2 17 ? 23.133 11.158 53.215 1.00 27.03 ? 17 TYR A CA 1 -ATOM 155 C C . TYR B 2 17 ? 22.420 10.974 54.556 1.00 26.81 ? 17 TYR A C 1 -ATOM 156 O O . TYR B 2 17 ? 22.232 9.816 54.995 1.00 26.09 ? 17 TYR A O 1 -ATOM 157 C CB . TYR B 2 17 ? 24.603 10.603 53.286 1.00 27.21 ? 17 TYR A CB 1 -ATOM 158 C CG . TYR B 2 17 ? 25.186 10.631 51.885 1.00 27.83 ? 17 TYR A CG 1 -ATOM 159 C CD1 . TYR B 2 17 ? 24.788 9.600 50.990 1.00 28.39 ? 17 TYR A CD1 1 -ATOM 160 C CD2 . TYR B 2 17 ? 26.022 11.634 51.436 1.00 27.08 ? 17 TYR A CD2 1 -ATOM 161 C CE1 . TYR B 2 17 ? 25.289 9.629 49.675 1.00 29.03 ? 17 TYR A CE1 1 -ATOM 162 C CE2 . TYR B 2 17 ? 26.508 11.688 50.149 1.00 27.62 ? 17 TYR A CE2 1 -ATOM 163 C CZ . TYR B 2 17 ? 26.123 10.678 49.251 1.00 29.16 ? 17 TYR A CZ 1 -ATOM 164 O OH . TYR B 2 17 ? 26.567 10.726 47.953 1.00 28.14 ? 17 TYR A OH 1 -ATOM 165 N N . HIS B 2 18 ? 22.058 12.091 55.183 1.00 27.31 ? 18 HIS A N 1 -ATOM 166 C CA . HIS B 2 18 ? 21.369 12.069 56.487 1.00 27.88 ? 18 HIS A CA 1 -ATOM 167 C C . HIS B 2 18 ? 22.128 11.252 57.531 1.00 28.80 ? 18 HIS A C 1 -ATOM 168 O O . HIS B 2 18 ? 21.505 10.462 58.247 1.00 29.13 ? 18 HIS A O 1 -ATOM 169 C CB . HIS B 2 18 ? 19.978 11.409 56.400 1.00 26.58 ? 18 HIS A CB 1 -ATOM 170 C CG . HIS B 2 18 ? 19.110 12.353 55.638 1.00 26.94 ? 18 HIS A CG 1 -ATOM 171 N ND1 . HIS B 2 18 ? 19.548 13.548 55.172 1.00 27.68 ? 18 HIS A ND1 1 -ATOM 172 C CD2 . HIS B 2 18 ? 17.821 12.326 55.254 1.00 27.17 ? 18 HIS A CD2 1 -ATOM 173 C CE1 . HIS B 2 18 ? 18.625 14.228 54.525 1.00 27.11 ? 18 HIS A CE1 1 -ATOM 174 N NE2 . HIS B 2 18 ? 17.568 13.476 54.577 1.00 27.43 ? 18 HIS A NE2 1 -ATOM 175 N N . LYS B 2 19 ? 23.432 11.371 57.562 1.00 29.68 ? 19 LYS A N 1 -ATOM 176 C CA . LYS B 2 19 ? 24.363 10.713 58.475 1.00 29.86 ? 19 LYS A CA 1 -ATOM 177 C C . LYS B 2 19 ? 25.696 11.424 58.359 1.00 28.25 ? 19 LYS A C 1 -ATOM 178 O O . LYS B 2 19 ? 25.911 12.151 57.337 1.00 28.05 ? 19 LYS A O 1 -ATOM 179 C CB . LYS B 2 19 ? 24.425 9.239 58.109 1.00 33.18 ? 19 LYS A CB 1 -ATOM 180 C CG . LYS B 2 19 ? 25.195 8.862 56.850 1.00 36.98 ? 19 LYS A CG 1 -ATOM 181 C CD . LYS B 2 19 ? 24.902 7.406 56.470 1.00 40.43 ? 19 LYS A CD 1 -ATOM 182 C CE . LYS B 2 19 ? 24.803 7.075 54.976 1.00 43.17 ? 19 LYS A CE 1 -ATOM 183 N NZ . LYS B 2 19 ? 23.461 7.175 54.247 1.00 44.03 ? 19 LYS A NZ 1 -ATOM 184 N N . LEU B 2 20 ? 26.603 11.275 59.306 1.00 26.59 ? 20 LEU A N 1 -ATOM 185 C CA . LEU B 2 20 ? 27.932 11.895 59.200 1.00 25.47 ? 20 LEU A CA 1 -ATOM 186 C C . LEU B 2 20 ? 28.887 11.036 58.354 1.00 25.02 ? 20 LEU A C 1 -ATOM 187 O O . LEU B 2 20 ? 28.721 9.833 58.375 1.00 25.86 ? 20 LEU A O 1 -ATOM 188 C CB . LEU B 2 20 ? 28.494 12.037 60.599 1.00 25.17 ? 20 LEU A CB 1 -ATOM 189 C CG . LEU B 2 20 ? 27.907 13.134 61.512 1.00 26.23 ? 20 LEU A CG 1 -ATOM 190 C CD1 . LEU B 2 20 ? 28.481 12.951 62.923 1.00 26.03 ? 20 LEU A CD1 1 -ATOM 191 C CD2 . LEU B 2 20 ? 28.388 14.467 60.941 1.00 25.80 ? 20 LEU A CD2 1 -ATOM 192 N N . PRO B 2 21 ? 29.871 11.586 57.673 1.00 24.49 ? 21 PRO A N 1 -ATOM 193 C CA . PRO B 2 21 ? 30.849 10.824 56.931 1.00 24.16 ? 21 PRO A CA 1 -ATOM 194 C C . PRO B 2 21 ? 31.529 9.877 57.912 1.00 26.02 ? 21 PRO A C 1 -ATOM 195 O O . PRO B 2 21 ? 31.516 10.126 59.153 1.00 26.18 ? 21 PRO A O 1 -ATOM 196 C CB . PRO B 2 21 ? 31.868 11.850 56.515 1.00 22.97 ? 21 PRO A CB 1 -ATOM 197 C CG . PRO B 2 21 ? 31.222 13.160 56.583 1.00 23.07 ? 21 PRO A CG 1 -ATOM 198 C CD . PRO B 2 21 ? 30.112 13.058 57.596 1.00 23.77 ? 21 PRO A CD 1 -ATOM 199 N N . ASN B 2 22 ? 32.153 8.869 57.365 1.00 27.63 ? 22 ASN A N 1 -ATOM 200 C CA . ASN B 2 22 ? 32.892 7.761 57.964 1.00 30.50 ? 22 ASN A CA 1 -ATOM 201 C C . ASN B 2 22 ? 34.073 8.072 58.904 1.00 29.95 ? 22 ASN A C 1 -ATOM 202 O O . ASN B 2 22 ? 34.494 7.122 59.595 1.00 29.91 ? 22 ASN A O 1 -ATOM 203 C CB . ASN B 2 22 ? 33.373 6.786 56.834 1.00 33.57 ? 22 ASN A CB 1 -ATOM 204 C CG . ASN B 2 22 ? 32.367 5.673 56.570 1.00 36.35 ? 22 ASN A CG 1 -ATOM 205 O OD1 . ASN B 2 22 ? 31.122 5.843 56.786 1.00 37.65 ? 22 ASN A OD1 1 -ATOM 206 N ND2 . ASN B 2 22 ? 32.828 4.482 56.125 1.00 37.76 ? 22 ASN A ND2 1 -ATOM 207 N N . ASP B 2 23 ? 34.574 9.289 58.910 1.00 29.94 ? 23 ASP A N 1 -ATOM 208 C CA . ASP B 2 23 ? 35.694 9.680 59.782 1.00 31.01 ? 23 ASP A CA 1 -ATOM 209 C C . ASP B 2 23 ? 35.218 10.301 61.133 1.00 30.55 ? 23 ASP A C 1 -ATOM 210 O O . ASP B 2 23 ? 36.025 11.003 61.795 1.00 31.00 ? 23 ASP A O 1 -ATOM 211 C CB . ASP B 2 23 ? 36.650 10.633 59.061 1.00 31.90 ? 23 ASP A CB 1 -ATOM 212 C CG . ASP B 2 23 ? 35.903 11.821 58.508 1.00 34.02 ? 23 ASP A CG 1 -ATOM 213 O OD1 . ASP B 2 23 ? 35.177 11.685 57.490 1.00 35.73 ? 23 ASP A OD1 1 -ATOM 214 O OD2 . ASP B 2 23 ? 35.957 12.972 59.013 1.00 34.62 ? 23 ASP A OD2 1 -ATOM 215 N N . TYR B 2 24 ? 33.967 10.132 61.498 1.00 28.99 ? 24 TYR A N 1 -ATOM 216 C CA . TYR B 2 24 ? 33.422 10.653 62.748 1.00 28.38 ? 24 TYR A CA 1 -ATOM 217 C C . TYR B 2 24 ? 33.170 9.526 63.753 1.00 28.64 ? 24 TYR A C 1 -ATOM 218 O O . TYR B 2 24 ? 32.679 8.472 63.264 1.00 29.42 ? 24 TYR A O 1 -ATOM 219 C CB . TYR B 2 24 ? 32.081 11.442 62.655 1.00 26.33 ? 24 TYR A CB 1 -ATOM 220 C CG . TYR B 2 24 ? 32.411 12.840 62.180 1.00 25.58 ? 24 TYR A CG 1 -ATOM 221 C CD1 . TYR B 2 24 ? 32.764 13.833 63.138 1.00 24.53 ? 24 TYR A CD1 1 -ATOM 222 C CD2 . TYR B 2 24 ? 32.405 13.127 60.803 1.00 24.57 ? 24 TYR A CD2 1 -ATOM 223 C CE1 . TYR B 2 24 ? 33.120 15.090 62.685 1.00 24.44 ? 24 TYR A CE1 1 -ATOM 224 C CE2 . TYR B 2 24 ? 32.738 14.395 60.352 1.00 23.98 ? 24 TYR A CE2 1 -ATOM 225 C CZ . TYR B 2 24 ? 33.101 15.373 61.291 1.00 24.88 ? 24 TYR A CZ 1 -ATOM 226 O OH . TYR B 2 24 ? 33.457 16.648 60.901 1.00 24.64 ? 24 TYR A OH 1 -ATOM 227 N N . ILE B 2 25 ? 33.477 9.765 65.017 1.00 27.16 ? 25 ILE A N 1 -ATOM 228 C CA . ILE B 2 25 ? 33.177 8.706 66.016 1.00 26.42 ? 25 ILE A CA 1 -ATOM 229 C C . ILE B 2 25 ? 32.634 9.481 67.222 1.00 25.13 ? 25 ILE A C 1 -ATOM 230 O O . ILE B 2 25 ? 33.035 10.641 67.289 1.00 23.92 ? 25 ILE A O 1 -ATOM 231 C CB . ILE B 2 25 ? 34.436 7.854 66.320 1.00 27.17 ? 25 ILE A CB 1 -ATOM 232 C CG1 . ILE B 2 25 ? 35.603 8.750 66.825 1.00 27.11 ? 25 ILE A CG1 1 -ATOM 233 C CG2 . ILE B 2 25 ? 34.911 6.937 65.161 1.00 26.93 ? 25 ILE A CG2 1 -ATOM 234 C CD1 . ILE B 2 25 ? 36.730 7.904 67.513 1.00 27.57 ? 25 ILE A CD1 1 -ATOM 235 N N . THR B 2 26 ? 31.844 8.880 68.079 1.00 25.84 ? 26 THR A N 1 -ATOM 236 C CA . THR B 2 26 ? 31.289 9.573 69.272 1.00 25.97 ? 26 THR A CA 1 -ATOM 237 C C . THR B 2 26 ? 32.334 9.641 70.377 1.00 27.07 ? 26 THR A C 1 -ATOM 238 O O . THR B 2 26 ? 33.366 8.910 70.335 1.00 26.48 ? 26 THR A O 1 -ATOM 239 C CB . THR B 2 26 ? 30.032 8.827 69.787 1.00 25.76 ? 26 THR A CB 1 -ATOM 240 O OG1 . THR B 2 26 ? 30.437 7.493 70.209 1.00 26.07 ? 26 THR A OG1 1 -ATOM 241 C CG2 . THR B 2 26 ? 28.875 8.652 68.812 1.00 25.96 ? 26 THR A CG2 1 -ATOM 242 N N . LYS B 2 27 ? 32.116 10.495 71.377 1.00 28.33 ? 27 LYS A N 1 -ATOM 243 C CA . LYS B 2 27 ? 33.089 10.603 72.518 1.00 28.82 ? 27 LYS A CA 1 -ATOM 244 C C . LYS B 2 27 ? 33.382 9.234 73.128 1.00 28.82 ? 27 LYS A C 1 -ATOM 245 O O . LYS B 2 27 ? 34.520 8.860 73.447 1.00 28.31 ? 27 LYS A O 1 -ATOM 246 C CB . LYS B 2 27 ? 32.501 11.521 73.575 1.00 29.46 ? 27 LYS A CB 1 -ATOM 247 C CG . LYS B 2 27 ? 32.285 12.897 72.909 1.00 31.05 ? 27 LYS A CG 1 -ATOM 248 C CD . LYS B 2 27 ? 32.222 14.001 73.952 1.00 32.89 ? 27 LYS A CD 1 -ATOM 249 C CE . LYS B 2 27 ? 30.793 14.512 73.980 1.00 34.90 ? 27 LYS A CE 1 -ATOM 250 N NZ . LYS B 2 27 ? 30.472 14.964 72.555 1.00 36.90 ? 27 LYS A NZ 1 -ATOM 251 N N . SER B 2 28 ? 32.323 8.476 73.211 1.00 29.33 ? 28 SER A N 1 -ATOM 252 C CA . SER B 2 28 ? 32.276 7.130 73.731 1.00 31.76 ? 28 SER A CA 1 -ATOM 253 C C . SER B 2 28 ? 33.148 6.075 73.073 1.00 32.17 ? 28 SER A C 1 -ATOM 254 O O . SER B 2 28 ? 33.927 5.302 73.648 1.00 31.49 ? 28 SER A O 1 -ATOM 255 C CB . SER B 2 28 ? 30.778 6.863 73.549 1.00 33.33 ? 28 SER A CB 1 -ATOM 256 O OG . SER B 2 28 ? 30.447 6.253 74.781 1.00 35.22 ? 28 SER A OG 1 -ATOM 257 N N . GLU B 2 29 ? 33.029 6.021 71.776 1.00 33.45 ? 29 GLU A N 1 -ATOM 258 C CA . GLU B 2 29 ? 33.825 5.155 70.892 1.00 34.62 ? 29 GLU A CA 1 -ATOM 259 C C . GLU B 2 29 ? 35.263 5.642 71.054 1.00 33.74 ? 29 GLU A C 1 -ATOM 260 O O . GLU B 2 29 ? 36.138 4.779 71.229 1.00 34.05 ? 29 GLU A O 1 -ATOM 261 C CB . GLU B 2 29 ? 33.492 5.318 69.395 1.00 36.03 ? 29 GLU A CB 1 -ATOM 262 C CG . GLU B 2 29 ? 32.178 4.635 69.048 1.00 38.97 ? 29 GLU A CG 1 -ATOM 263 C CD . GLU B 2 29 ? 31.549 4.944 67.737 1.00 41.10 ? 29 GLU A CD 1 -ATOM 264 O OE1 . GLU B 2 29 ? 31.225 6.131 67.558 1.00 41.64 ? 29 GLU A OE1 1 -ATOM 265 O OE2 . GLU B 2 29 ? 31.377 4.084 66.877 1.00 43.38 ? 29 GLU A OE2 1 -ATOM 266 N N . ALA B 2 30 ? 35.447 6.947 70.974 1.00 33.15 ? 30 ALA A N 1 -ATOM 267 C CA . ALA B 2 30 ? 36.784 7.534 71.126 1.00 33.53 ? 30 ALA A CA 1 -ATOM 268 C C . ALA B 2 30 ? 37.403 7.103 72.465 1.00 33.99 ? 30 ALA A C 1 -ATOM 269 O O . ALA B 2 30 ? 38.591 6.672 72.485 1.00 33.48 ? 30 ALA A O 1 -ATOM 270 C CB . ALA B 2 30 ? 36.794 9.044 70.897 1.00 33.07 ? 30 ALA A CB 1 -ATOM 271 N N . GLN B 2 31 ? 36.635 7.220 73.554 1.00 34.96 ? 31 GLN A N 1 -ATOM 272 C CA . GLN B 2 31 ? 37.193 6.811 74.867 1.00 36.30 ? 31 GLN A CA 1 -ATOM 273 C C . GLN B 2 31 ? 37.567 5.313 74.800 1.00 37.00 ? 31 GLN A C 1 -ATOM 274 O O . GLN B 2 31 ? 38.647 4.916 75.323 1.00 36.97 ? 31 GLN A O 1 -ATOM 275 C CB . GLN B 2 31 ? 36.351 7.109 76.082 1.00 36.91 ? 31 GLN A CB 1 -ATOM 276 C CG . GLN B 2 31 ? 36.412 8.611 76.364 1.00 39.63 ? 31 GLN A CG 1 -ATOM 277 C CD . GLN B 2 31 ? 35.401 8.953 77.470 1.00 41.30 ? 31 GLN A CD 1 -ATOM 278 O OE1 . GLN B 2 31 ? 34.184 8.694 77.375 1.00 41.49 ? 31 GLN A OE1 1 -ATOM 279 N NE2 . GLN B 2 31 ? 35.989 9.521 78.543 1.00 41.66 ? 31 GLN A NE2 1 -ATOM 280 N N . ALA B 2 32 ? 36.678 4.562 74.154 1.00 37.04 ? 32 ALA A N 1 -ATOM 281 C CA . ALA B 2 32 ? 36.894 3.116 73.988 1.00 37.77 ? 32 ALA A CA 1 -ATOM 282 C C . ALA B 2 32 ? 38.241 2.854 73.308 1.00 38.10 ? 32 ALA A C 1 -ATOM 283 O O . ALA B 2 32 ? 38.862 1.843 73.720 1.00 38.84 ? 32 ALA A O 1 -ATOM 284 C CB . ALA B 2 32 ? 35.763 2.392 73.292 1.00 37.57 ? 32 ALA A CB 1 -ATOM 285 N N . LEU B 2 33 ? 38.651 3.708 72.388 1.00 37.50 ? 33 LEU A N 1 -ATOM 286 C CA . LEU B 2 33 ? 39.922 3.613 71.671 1.00 36.66 ? 33 LEU A CA 1 -ATOM 287 C C . LEU B 2 33 ? 41.141 4.144 72.424 1.00 36.51 ? 33 LEU A C 1 -ATOM 288 O O . LEU B 2 33 ? 42.295 4.093 71.885 1.00 37.20 ? 33 LEU A O 1 -ATOM 289 C CB . LEU B 2 33 ? 39.652 4.416 70.389 1.00 36.65 ? 33 LEU A CB 1 -ATOM 290 C CG . LEU B 2 33 ? 39.196 3.718 69.151 1.00 37.79 ? 33 LEU A CG 1 -ATOM 291 C CD1 . LEU B 2 33 ? 38.745 2.287 69.245 1.00 38.10 ? 33 LEU A CD1 1 -ATOM 292 C CD2 . LEU B 2 33 ? 38.409 4.526 68.150 1.00 37.17 ? 33 LEU A CD2 1 -ATOM 293 N N . GLY B 2 34 ? 40.959 4.755 73.613 1.00 35.14 ? 34 GLY A N 1 -ATOM 294 C CA . GLY B 2 34 ? 42.092 5.289 74.365 1.00 32.98 ? 34 GLY A CA 1 -ATOM 295 C C . GLY B 2 34 ? 42.223 6.793 74.437 1.00 32.18 ? 34 GLY A C 1 -ATOM 296 O O . GLY B 2 34 ? 43.188 7.379 74.978 1.00 32.28 ? 34 GLY A O 1 -ATOM 297 N N . TRP B 2 35 ? 41.261 7.516 73.851 1.00 30.12 ? 35 TRP A N 1 -ATOM 298 C CA . TRP B 2 35 ? 41.414 8.990 73.938 1.00 28.50 ? 35 TRP A CA 1 -ATOM 299 C C . TRP B 2 35 ? 41.264 9.385 75.429 1.00 29.30 ? 35 TRP A C 1 -ATOM 300 O O . TRP B 2 35 ? 40.346 8.983 76.193 1.00 30.27 ? 35 TRP A O 1 -ATOM 301 C CB . TRP B 2 35 ? 40.324 9.622 73.101 1.00 25.48 ? 35 TRP A CB 1 -ATOM 302 C CG . TRP B 2 35 ? 40.090 11.074 73.261 1.00 22.91 ? 35 TRP A CG 1 -ATOM 303 C CD1 . TRP B 2 35 ? 40.999 12.057 73.041 1.00 22.10 ? 35 TRP A CD1 1 -ATOM 304 C CD2 . TRP B 2 35 ? 38.877 11.728 73.628 1.00 22.07 ? 35 TRP A CD2 1 -ATOM 305 N NE1 . TRP B 2 35 ? 40.440 13.304 73.242 1.00 22.31 ? 35 TRP A NE1 1 -ATOM 306 C CE2 . TRP B 2 35 ? 39.133 13.120 73.593 1.00 22.48 ? 35 TRP A CE2 1 -ATOM 307 C CE3 . TRP B 2 35 ? 37.600 11.243 73.936 1.00 22.16 ? 35 TRP A CE3 1 -ATOM 308 C CZ2 . TRP B 2 35 ? 38.182 14.116 73.884 1.00 22.86 ? 35 TRP A CZ2 1 -ATOM 309 C CZ3 . TRP B 2 35 ? 36.613 12.186 74.206 1.00 22.29 ? 35 TRP A CZ3 1 -ATOM 310 C CH2 . TRP B 2 35 ? 36.908 13.572 74.199 1.00 23.20 ? 35 TRP A CH2 1 -ATOM 311 N N . VAL B 2 36 ? 42.105 10.274 75.858 1.00 29.05 ? 36 VAL A N 1 -ATOM 312 C CA . VAL B 2 36 ? 42.143 10.865 77.210 1.00 28.46 ? 36 VAL A CA 1 -ATOM 313 C C . VAL B 2 36 ? 42.203 12.376 76.952 1.00 27.85 ? 36 VAL A C 1 -ATOM 314 O O . VAL B 2 36 ? 43.323 12.872 76.678 1.00 28.65 ? 36 VAL A O 1 -ATOM 315 C CB . VAL B 2 36 ? 43.330 10.364 78.059 1.00 27.66 ? 36 VAL A CB 1 -ATOM 316 C CG1 . VAL B 2 36 ? 43.142 10.952 79.475 1.00 27.50 ? 36 VAL A CG1 1 -ATOM 317 C CG2 . VAL B 2 36 ? 43.272 8.857 78.132 1.00 27.17 ? 36 VAL A CG2 1 -ATOM 318 N N . ALA B 2 37 ? 41.040 12.978 77.041 1.00 27.39 ? 37 ALA A N 1 -ATOM 319 C CA . ALA B 2 37 ? 40.918 14.411 76.740 1.00 27.79 ? 37 ALA A CA 1 -ATOM 320 C C . ALA B 2 37 ? 42.037 15.295 77.215 1.00 28.47 ? 37 ALA A C 1 -ATOM 321 O O . ALA B 2 37 ? 42.610 16.192 76.498 1.00 29.07 ? 37 ALA A O 1 -ATOM 322 C CB . ALA B 2 37 ? 39.500 14.808 77.181 1.00 27.94 ? 37 ALA A CB 1 -ATOM 323 N N . SER B 2 38 ? 42.416 15.068 78.491 1.00 28.81 ? 38 SER A N 1 -ATOM 324 C CA . SER B 2 38 ? 43.468 15.934 79.039 1.00 29.38 ? 38 SER A CA 1 -ATOM 325 C C . SER B 2 38 ? 44.778 15.607 78.352 1.00 30.25 ? 38 SER A C 1 -ATOM 326 O O . SER B 2 38 ? 45.654 16.463 78.466 1.00 29.47 ? 38 SER A O 1 -ATOM 327 C CB . SER B 2 38 ? 43.491 15.907 80.537 1.00 29.41 ? 38 SER A CB 1 -ATOM 328 O OG . SER B 2 38 ? 43.960 14.664 80.999 1.00 29.42 ? 38 SER A OG 1 -ATOM 329 N N . LYS B 2 39 ? 44.881 14.467 77.665 1.00 32.07 ? 39 LYS A N 1 -ATOM 330 C CA . LYS B 2 39 ? 46.209 14.286 76.997 1.00 33.95 ? 39 LYS A CA 1 -ATOM 331 C C . LYS B 2 39 ? 46.190 14.894 75.589 1.00 32.84 ? 39 LYS A C 1 -ATOM 332 O O . LYS B 2 39 ? 47.251 15.185 74.996 1.00 33.95 ? 39 LYS A O 1 -ATOM 333 C CB . LYS B 2 39 ? 46.791 12.905 77.073 1.00 36.06 ? 39 LYS A CB 1 -ATOM 334 C CG . LYS B 2 39 ? 46.001 11.716 77.554 1.00 39.35 ? 39 LYS A CG 1 -ATOM 335 C CD . LYS B 2 39 ? 46.161 11.521 79.055 1.00 41.79 ? 39 LYS A CD 1 -ATOM 336 C CE . LYS B 2 39 ? 47.371 10.675 79.446 1.00 43.69 ? 39 LYS A CE 1 -ATOM 337 N NZ . LYS B 2 39 ? 48.575 11.589 79.603 1.00 45.52 ? 39 LYS A NZ 1 -ATOM 338 N N . GLY B 2 40 ? 45.056 15.166 75.028 1.00 30.96 ? 40 GLY A N 1 -ATOM 339 C CA . GLY B 2 40 ? 45.007 15.774 73.666 1.00 30.60 ? 40 GLY A CA 1 -ATOM 340 C C . GLY B 2 40 ? 45.450 14.708 72.664 1.00 29.60 ? 40 GLY A C 1 -ATOM 341 O O . GLY B 2 40 ? 45.967 15.127 71.649 1.00 29.62 ? 40 GLY A O 1 -ATOM 342 N N . ASN B 2 41 ? 45.225 13.455 72.947 1.00 29.11 ? 41 ASN A N 1 -ATOM 343 C CA . ASN B 2 41 ? 45.716 12.374 72.057 1.00 29.50 ? 41 ASN A CA 1 -ATOM 344 C C . ASN B 2 41 ? 44.717 11.686 71.149 1.00 29.20 ? 41 ASN A C 1 -ATOM 345 O O . ASN B 2 41 ? 44.905 10.486 70.841 1.00 29.10 ? 41 ASN A O 1 -ATOM 346 C CB . ASN B 2 41 ? 46.317 11.373 73.100 1.00 29.42 ? 41 ASN A CB 1 -ATOM 347 C CG . ASN B 2 41 ? 45.192 10.692 73.862 1.00 29.69 ? 41 ASN A CG 1 -ATOM 348 O OD1 . ASN B 2 41 ? 44.048 11.155 73.929 1.00 30.02 ? 41 ASN A OD1 1 -ATOM 349 N ND2 . ASN B 2 41 ? 45.326 9.500 74.458 1.00 30.29 ? 41 ASN A ND2 1 -ATOM 350 N N . LEU B 2 42 ? 43.650 12.363 70.728 1.00 28.92 ? 42 LEU A N 1 -ATOM 351 C CA . LEU B 2 42 ? 42.640 11.673 69.892 1.00 28.78 ? 42 LEU A CA 1 -ATOM 352 C C . LEU B 2 42 ? 43.278 11.134 68.607 1.00 30.37 ? 42 LEU A C 1 -ATOM 353 O O . LEU B 2 42 ? 43.043 9.980 68.242 1.00 31.46 ? 42 LEU A O 1 -ATOM 354 C CB . LEU B 2 42 ? 41.546 12.652 69.571 1.00 27.05 ? 42 LEU A CB 1 -ATOM 355 C CG . LEU B 2 42 ? 40.491 12.103 68.643 1.00 26.15 ? 42 LEU A CG 1 -ATOM 356 C CD1 . LEU B 2 42 ? 39.982 10.872 69.318 1.00 24.95 ? 42 LEU A CD1 1 -ATOM 357 C CD2 . LEU B 2 42 ? 39.510 13.207 68.307 1.00 26.43 ? 42 LEU A CD2 1 -ATOM 358 N N . ALA B 2 43 ? 44.057 12.018 67.992 1.00 31.46 ? 43 ALA A N 1 -ATOM 359 C CA . ALA B 2 43 ? 44.726 11.664 66.747 1.00 32.62 ? 43 ALA A CA 1 -ATOM 360 C C . ALA B 2 43 ? 45.679 10.516 66.996 1.00 34.43 ? 43 ALA A C 1 -ATOM 361 O O . ALA B 2 43 ? 45.883 9.943 65.912 1.00 36.14 ? 43 ALA A O 1 -ATOM 362 C CB . ALA B 2 43 ? 45.481 12.782 66.077 1.00 32.04 ? 43 ALA A CB 1 -ATOM 363 N N . ASP B 2 44 ? 46.187 10.179 68.136 1.00 35.74 ? 44 ASP A N 1 -ATOM 364 C CA . ASP B 2 44 ? 47.132 9.075 68.280 1.00 37.31 ? 44 ASP A CA 1 -ATOM 365 C C . ASP B 2 44 ? 46.393 7.751 68.423 1.00 36.78 ? 44 ASP A C 1 -ATOM 366 O O . ASP B 2 44 ? 47.005 6.725 68.028 1.00 38.15 ? 44 ASP A O 1 -ATOM 367 C CB . ASP B 2 44 ? 48.115 9.111 69.417 1.00 40.33 ? 44 ASP A CB 1 -ATOM 368 C CG . ASP B 2 44 ? 49.005 10.291 69.645 1.00 43.34 ? 44 ASP A CG 1 -ATOM 369 O OD1 . ASP B 2 44 ? 48.962 11.290 68.904 1.00 44.06 ? 44 ASP A OD1 1 -ATOM 370 O OD2 . ASP B 2 44 ? 49.790 10.219 70.650 1.00 46.18 ? 44 ASP A OD2 1 -ATOM 371 N N . VAL B 2 45 ? 45.207 7.802 68.949 1.00 34.88 ? 45 VAL A N 1 -ATOM 372 C CA . VAL B 2 45 ? 44.462 6.553 69.113 1.00 33.59 ? 45 VAL A CA 1 -ATOM 373 C C . VAL B 2 45 ? 43.469 6.352 67.960 1.00 33.06 ? 45 VAL A C 1 -ATOM 374 O O . VAL B 2 45 ? 43.041 5.179 67.795 1.00 34.17 ? 45 VAL A O 1 -ATOM 375 C CB . VAL B 2 45 ? 43.768 6.557 70.527 1.00 33.04 ? 45 VAL A CB 1 -ATOM 376 C CG1 . VAL B 2 45 ? 44.869 6.828 71.553 1.00 33.13 ? 45 VAL A CG1 1 -ATOM 377 C CG2 . VAL B 2 45 ? 42.789 7.744 70.545 1.00 31.72 ? 45 VAL A CG2 1 -ATOM 378 N N . ALA B 2 46 ? 43.092 7.407 67.279 1.00 31.23 ? 46 ALA A N 1 -ATOM 379 C CA . ALA B 2 46 ? 42.100 7.260 66.166 1.00 30.02 ? 46 ALA A CA 1 -ATOM 380 C C . ALA B 2 46 ? 42.494 8.264 65.101 1.00 29.60 ? 46 ALA A C 1 -ATOM 381 O O . ALA B 2 46 ? 41.985 9.365 64.879 1.00 29.33 ? 46 ALA A O 1 -ATOM 382 C CB . ALA B 2 46 ? 40.746 7.378 66.841 1.00 29.04 ? 46 ALA A CB 1 -ATOM 383 N N . PRO B 2 47 ? 43.560 7.903 64.363 1.00 30.04 ? 47 PRO A N 1 -ATOM 384 C CA . PRO B 2 47 ? 44.112 8.777 63.309 1.00 29.63 ? 47 PRO A CA 1 -ATOM 385 C C . PRO B 2 47 ? 43.080 8.942 62.205 1.00 28.97 ? 47 PRO A C 1 -ATOM 386 O O . PRO B 2 47 ? 42.435 7.970 61.777 1.00 28.35 ? 47 PRO A O 1 -ATOM 387 C CB . PRO B 2 47 ? 45.438 8.122 62.990 1.00 30.14 ? 47 PRO A CB 1 -ATOM 388 C CG . PRO B 2 47 ? 45.420 6.728 63.542 1.00 30.04 ? 47 PRO A CG 1 -ATOM 389 C CD . PRO B 2 47 ? 44.299 6.631 64.522 1.00 30.45 ? 47 PRO A CD 1 -ATOM 390 N N . GLY B 2 48 ? 42.892 10.180 61.798 1.00 29.38 ? 48 GLY A N 1 -ATOM 391 C CA . GLY B 2 48 ? 41.898 10.483 60.754 1.00 29.91 ? 48 GLY A CA 1 -ATOM 392 C C . GLY B 2 48 ? 40.476 10.717 61.241 1.00 30.56 ? 48 GLY A C 1 -ATOM 393 O O . GLY B 2 48 ? 39.614 11.184 60.436 1.00 30.95 ? 48 GLY A O 1 -ATOM 394 N N . LYS B 2 49 ? 40.200 10.431 62.514 1.00 30.29 ? 49 LYS A N 1 -ATOM 395 C CA . LYS B 2 49 ? 38.872 10.647 63.108 1.00 30.51 ? 49 LYS A CA 1 -ATOM 396 C C . LYS B 2 49 ? 38.735 11.947 63.910 1.00 29.72 ? 49 LYS A C 1 -ATOM 397 O O . LYS B 2 49 ? 39.624 12.601 64.512 1.00 29.85 ? 49 LYS A O 1 -ATOM 398 C CB . LYS B 2 49 ? 38.488 9.510 64.043 1.00 32.15 ? 49 LYS A CB 1 -ATOM 399 C CG . LYS B 2 49 ? 38.618 8.153 63.357 1.00 34.02 ? 49 LYS A CG 1 -ATOM 400 C CD . LYS B 2 49 ? 37.671 8.051 62.146 1.00 35.56 ? 49 LYS A CD 1 -ATOM 401 C CE . LYS B 2 49 ? 38.017 6.785 61.375 1.00 37.63 ? 49 LYS A CE 1 -ATOM 402 N NZ . LYS B 2 49 ? 37.694 5.509 62.086 1.00 38.62 ? 49 LYS A NZ 1 -ATOM 403 N N . SER B 2 50 ? 37.490 12.371 63.942 1.00 27.94 ? 50 SER A N 1 -ATOM 404 C CA . SER B 2 50 ? 36.983 13.542 64.637 1.00 25.92 ? 50 SER A CA 1 -ATOM 405 C C . SER B 2 50 ? 35.790 13.064 65.504 1.00 25.21 ? 50 SER A C 1 -ATOM 406 O O . SER B 2 50 ? 35.103 12.080 65.140 1.00 24.47 ? 50 SER A O 1 -ATOM 407 C CB . SER B 2 50 ? 36.347 14.548 63.706 1.00 25.91 ? 50 SER A CB 1 -ATOM 408 O OG . SER B 2 50 ? 37.336 15.085 62.899 1.00 26.79 ? 50 SER A OG 1 -ATOM 409 N N . ILE B 2 51 ? 35.615 13.860 66.552 1.00 24.19 ? 51 ILE A N 1 -ATOM 410 C CA . ILE B 2 51 ? 34.481 13.569 67.438 1.00 23.29 ? 51 ILE A CA 1 -ATOM 411 C C . ILE B 2 51 ? 33.193 14.039 66.772 1.00 22.48 ? 51 ILE A C 1 -ATOM 412 O O . ILE B 2 51 ? 33.128 15.164 66.311 1.00 22.36 ? 51 ILE A O 1 -ATOM 413 C CB . ILE B 2 51 ? 34.656 14.360 68.798 1.00 22.74 ? 51 ILE A CB 1 -ATOM 414 C CG1 . ILE B 2 51 ? 35.916 13.811 69.537 1.00 22.73 ? 51 ILE A CG1 1 -ATOM 415 C CG2 . ILE B 2 51 ? 33.364 14.220 69.676 1.00 22.00 ? 51 ILE A CG2 1 -ATOM 416 C CD1 . ILE B 2 51 ? 35.835 12.268 69.640 1.00 23.49 ? 51 ILE A CD1 1 -ATOM 417 N N . GLY B 2 52 ? 32.107 13.300 66.760 1.00 22.56 ? 52 GLY A N 1 -ATOM 418 C CA . GLY B 2 52 ? 30.848 13.764 66.208 1.00 22.28 ? 52 GLY A CA 1 -ATOM 419 C C . GLY B 2 52 ? 29.740 12.763 66.412 1.00 22.38 ? 52 GLY A C 1 -ATOM 420 O O . GLY B 2 52 ? 30.060 11.563 66.502 1.00 22.96 ? 52 GLY A O 1 -ATOM 421 N N . GLY B 2 53 ? 28.502 13.225 66.393 1.00 22.98 ? 53 GLY A N 1 -ATOM 422 C CA . GLY B 2 53 ? 27.394 12.288 66.512 1.00 24.79 ? 53 GLY A CA 1 -ATOM 423 C C . GLY B 2 53 ? 26.653 12.301 67.825 1.00 26.18 ? 53 GLY A C 1 -ATOM 424 O O . GLY B 2 53 ? 25.584 11.660 67.892 1.00 26.99 ? 53 GLY A O 1 -ATOM 425 N N . ASP B 2 54 ? 27.175 12.983 68.832 1.00 27.13 ? 54 ASP A N 1 -ATOM 426 C CA . ASP B 2 54 ? 26.469 13.061 70.149 1.00 27.03 ? 54 ASP A CA 1 -ATOM 427 C C . ASP B 2 54 ? 25.326 14.094 70.179 1.00 26.51 ? 54 ASP A C 1 -ATOM 428 O O . ASP B 2 54 ? 25.310 15.147 69.531 1.00 24.75 ? 54 ASP A O 1 -ATOM 429 C CB . ASP B 2 54 ? 27.533 13.395 71.239 1.00 26.54 ? 54 ASP A CB 1 -ATOM 430 C CG . ASP B 2 54 ? 28.471 12.208 71.377 1.00 27.42 ? 54 ASP A CG 1 -ATOM 431 O OD1 . ASP B 2 54 ? 28.029 11.079 71.695 1.00 26.40 ? 54 ASP A OD1 1 -ATOM 432 O OD2 . ASP B 2 54 ? 29.677 12.505 71.109 1.00 28.13 ? 54 ASP A OD2 1 -ATOM 433 N N . ILE B 2 55 ? 24.355 13.823 71.065 1.00 27.25 ? 55 ILE A N 1 -ATOM 434 C CA . ILE B 2 55 ? 23.254 14.739 71.316 1.00 28.22 ? 55 ILE A CA 1 -ATOM 435 C C . ILE B 2 55 ? 23.829 16.046 71.912 1.00 27.53 ? 55 ILE A C 1 -ATOM 436 O O . ILE B 2 55 ? 24.789 16.122 72.664 1.00 25.77 ? 55 ILE A O 1 -ATOM 437 C CB . ILE B 2 55 ? 22.078 14.100 72.157 1.00 29.18 ? 55 ILE A CB 1 -ATOM 438 C CG1 . ILE B 2 55 ? 21.018 13.595 71.126 1.00 30.22 ? 55 ILE A CG1 1 -ATOM 439 C CG2 . ILE B 2 55 ? 21.350 15.283 72.938 1.00 28.37 ? 55 ILE A CG2 1 -ATOM 440 C CD1 . ILE B 2 55 ? 21.431 12.332 70.367 1.00 32.07 ? 55 ILE A CD1 1 -ATOM 441 N N . PHE B 2 56 ? 23.304 17.161 71.470 1.00 28.39 ? 56 PHE A N 1 -ATOM 442 C CA . PHE B 2 56 ? 23.551 18.559 71.848 1.00 30.44 ? 56 PHE A CA 1 -ATOM 443 C C . PHE B 2 56 ? 22.179 18.990 72.498 1.00 32.02 ? 56 PHE A C 1 -ATOM 444 O O . PHE B 2 56 ? 21.105 18.940 71.838 1.00 30.58 ? 56 PHE A O 1 -ATOM 445 C CB . PHE B 2 56 ? 23.983 19.517 70.777 1.00 29.86 ? 56 PHE A CB 1 -ATOM 446 C CG . PHE B 2 56 ? 24.060 20.965 71.111 1.00 30.31 ? 56 PHE A CG 1 -ATOM 447 C CD1 . PHE B 2 56 ? 25.150 21.443 71.854 1.00 29.91 ? 56 PHE A CD1 1 -ATOM 448 C CD2 . PHE B 2 56 ? 23.053 21.840 70.724 1.00 30.65 ? 56 PHE A CD2 1 -ATOM 449 C CE1 . PHE B 2 56 ? 25.246 22.775 72.198 1.00 30.00 ? 56 PHE A CE1 1 -ATOM 450 C CE2 . PHE B 2 56 ? 23.143 23.218 71.042 1.00 31.44 ? 56 PHE A CE2 1 -ATOM 451 C CZ . PHE B 2 56 ? 24.261 23.679 71.767 1.00 30.66 ? 56 PHE A CZ 1 -ATOM 452 N N . SER B 2 57 ? 22.262 19.419 73.767 1.00 34.23 ? 57 SER A N 1 -ATOM 453 C CA . SER B 2 57 ? 20.917 19.714 74.363 1.00 37.08 ? 57 SER A CA 1 -ATOM 454 C C . SER B 2 57 ? 20.203 20.995 74.045 1.00 36.92 ? 57 SER A C 1 -ATOM 455 O O . SER B 2 57 ? 18.966 20.894 73.893 1.00 36.77 ? 57 SER A O 1 -ATOM 456 C CB . SER B 2 57 ? 20.835 19.264 75.826 1.00 38.06 ? 57 SER A CB 1 -ATOM 457 O OG . SER B 2 57 ? 21.310 20.178 76.774 1.00 39.77 ? 57 SER A OG 1 -ATOM 458 N N . ASN B 2 58 ? 20.821 22.115 73.888 1.00 38.96 ? 58 ASN A N 1 -ATOM 459 C CA . ASN B 2 58 ? 19.899 23.263 73.613 1.00 42.51 ? 58 ASN A CA 1 -ATOM 460 C C . ASN B 2 58 ? 18.900 23.424 74.772 1.00 46.10 ? 58 ASN A C 1 -ATOM 461 O O . ASN B 2 58 ? 17.679 23.528 74.378 1.00 47.63 ? 58 ASN A O 1 -ATOM 462 C CB . ASN B 2 58 ? 19.030 22.894 72.390 1.00 40.20 ? 58 ASN A CB 1 -ATOM 463 C CG . ASN B 2 58 ? 18.620 24.192 71.677 1.00 38.54 ? 58 ASN A CG 1 -ATOM 464 O OD1 . ASN B 2 58 ? 19.384 25.155 71.650 1.00 37.69 ? 58 ASN A OD1 1 -ATOM 465 N ND2 . ASN B 2 58 ? 17.439 24.214 71.090 1.00 37.80 ? 58 ASN A ND2 1 -ATOM 466 N N . ARG B 2 59 ? 19.232 23.451 76.095 1.00 49.35 ? 59 ARG A N 1 -ATOM 467 C CA . ARG B 2 59 ? 17.966 23.624 76.921 1.00 51.38 ? 59 ARG A CA 1 -ATOM 468 C C . ARG B 2 59 ? 17.824 25.101 77.197 1.00 50.65 ? 59 ARG A C 1 -ATOM 469 O O . ARG B 2 59 ? 16.843 25.615 77.718 1.00 50.43 ? 59 ARG A O 1 -ATOM 470 C CB . ARG B 2 59 ? 17.751 22.467 77.832 1.00 54.31 ? 59 ARG A CB 1 -ATOM 471 C CG . ARG B 2 59 ? 16.372 21.790 77.764 1.00 57.50 ? 59 ARG A CG 1 -ATOM 472 C CD . ARG B 2 59 ? 15.697 21.789 76.430 1.00 60.31 ? 59 ARG A CD 1 -ATOM 473 N NE . ARG B 2 59 ? 16.523 21.121 75.398 1.00 62.91 ? 59 ARG A NE 1 -ATOM 474 C CZ . ARG B 2 59 ? 16.147 20.836 74.137 1.00 63.46 ? 59 ARG A CZ 1 -ATOM 475 N NH1 . ARG B 2 59 ? 14.886 21.166 73.786 1.00 64.10 ? 59 ARG A NH1 1 -ATOM 476 N NH2 . ARG B 2 59 ? 17.020 20.275 73.291 1.00 63.23 ? 59 ARG A NH2 1 -ATOM 477 N N . GLU B 2 60 ? 18.787 25.833 76.667 1.00 50.12 ? 60 GLU A N 1 -ATOM 478 C CA . GLU B 2 60 ? 19.039 27.264 76.615 1.00 49.60 ? 60 GLU A CA 1 -ATOM 479 C C . GLU B 2 60 ? 18.550 28.091 75.399 1.00 46.96 ? 60 GLU A C 1 -ATOM 480 O O . GLU B 2 60 ? 18.744 29.330 75.266 1.00 45.95 ? 60 GLU A O 1 -ATOM 481 C CB . GLU B 2 60 ? 20.581 27.502 76.561 1.00 51.27 ? 60 GLU A CB 1 -ATOM 482 C CG . GLU B 2 60 ? 21.362 26.318 77.192 1.00 53.81 ? 60 GLU A CG 1 -ATOM 483 C CD . GLU B 2 60 ? 22.502 26.965 77.973 1.00 55.44 ? 60 GLU A CD 1 -ATOM 484 O OE1 . GLU B 2 60 ? 23.063 27.855 77.249 1.00 56.39 ? 60 GLU A OE1 1 -ATOM 485 O OE2 . GLU B 2 60 ? 22.723 26.645 79.140 1.00 56.20 ? 60 GLU A OE2 1 -ATOM 486 N N . GLY B 2 61 ? 17.948 27.357 74.469 1.00 44.35 ? 61 GLY A N 1 -ATOM 487 C CA . GLY B 2 61 ? 17.353 27.745 73.214 1.00 40.20 ? 61 GLY A CA 1 -ATOM 488 C C . GLY B 2 61 ? 18.101 28.678 72.326 1.00 37.30 ? 61 GLY A C 1 -ATOM 489 O O . GLY B 2 61 ? 17.635 29.679 71.815 1.00 36.98 ? 61 GLY A O 1 -ATOM 490 N N . LYS B 2 62 ? 19.331 28.376 72.080 1.00 36.24 ? 62 LYS A N 1 -ATOM 491 C CA . LYS B 2 62 ? 20.292 29.089 71.223 1.00 35.83 ? 62 LYS A CA 1 -ATOM 492 C C . LYS B 2 62 ? 20.006 28.721 69.757 1.00 34.26 ? 62 LYS A C 1 -ATOM 493 O O . LYS B 2 62 ? 20.254 29.435 68.782 1.00 33.45 ? 62 LYS A O 1 -ATOM 494 C CB . LYS B 2 62 ? 21.651 28.656 71.776 1.00 38.17 ? 62 LYS A CB 1 -ATOM 495 C CG . LYS B 2 62 ? 21.633 27.151 72.160 1.00 40.28 ? 62 LYS A CG 1 -ATOM 496 C CD . LYS B 2 62 ? 22.283 26.959 73.504 1.00 42.62 ? 62 LYS A CD 1 -ATOM 497 C CE . LYS B 2 62 ? 23.794 27.228 73.503 1.00 44.19 ? 62 LYS A CE 1 -ATOM 498 N NZ . LYS B 2 62 ? 24.448 26.445 74.621 1.00 45.36 ? 62 LYS A NZ 1 -ATOM 499 N N . LEU B 2 63 ? 19.387 27.557 69.595 1.00 32.97 ? 63 LEU A N 1 -ATOM 500 C CA . LEU B 2 63 ? 18.885 26.897 68.374 1.00 31.24 ? 63 LEU A CA 1 -ATOM 501 C C . LEU B 2 63 ? 17.344 26.831 68.399 1.00 30.54 ? 63 LEU A C 1 -ATOM 502 O O . LEU B 2 63 ? 16.734 26.574 69.429 1.00 29.82 ? 63 LEU A O 1 -ATOM 503 C CB . LEU B 2 63 ? 19.468 25.473 68.183 1.00 29.44 ? 63 LEU A CB 1 -ATOM 504 C CG . LEU B 2 63 ? 20.961 25.611 67.840 1.00 29.04 ? 63 LEU A CG 1 -ATOM 505 C CD1 . LEU B 2 63 ? 21.693 24.385 68.185 1.00 28.32 ? 63 LEU A CD1 1 -ATOM 506 C CD2 . LEU B 2 63 ? 21.211 26.472 66.643 1.00 28.68 ? 63 LEU A CD2 1 -ATOM 507 N N . PRO B 2 64 ? 16.752 26.991 67.215 1.00 30.38 ? 64 PRO A N 1 -ATOM 508 C CA . PRO B 2 64 ? 15.282 26.905 67.110 1.00 29.49 ? 64 PRO A CA 1 -ATOM 509 C C . PRO B 2 64 ? 14.836 25.531 67.601 1.00 28.53 ? 64 PRO A C 1 -ATOM 510 O O . PRO B 2 64 ? 15.441 24.515 67.225 1.00 28.58 ? 64 PRO A O 1 -ATOM 511 C CB . PRO B 2 64 ? 15.062 27.174 65.630 1.00 29.57 ? 64 PRO A CB 1 -ATOM 512 C CG . PRO B 2 64 ? 16.311 27.820 65.094 1.00 29.57 ? 64 PRO A CG 1 -ATOM 513 C CD . PRO B 2 64 ? 17.421 27.241 65.919 1.00 29.37 ? 64 PRO A CD 1 -ATOM 514 N N . GLY B 2 65 ? 13.806 25.468 68.401 1.00 27.75 ? 65 GLY A N 1 -ATOM 515 C CA . GLY B 2 65 ? 13.249 24.254 68.941 1.00 28.16 ? 65 GLY A CA 1 -ATOM 516 C C . GLY B 2 65 ? 11.880 23.938 68.323 1.00 28.78 ? 65 GLY A C 1 -ATOM 517 O O . GLY B 2 65 ? 11.186 24.780 67.747 1.00 28.41 ? 65 GLY A O 1 -ATOM 518 N N . LYS B 2 66 ? 11.508 22.669 68.403 1.00 29.68 ? 66 LYS A N 1 -ATOM 519 C CA . LYS B 2 66 ? 10.237 22.102 67.960 1.00 31.02 ? 66 LYS A CA 1 -ATOM 520 C C . LYS B 2 66 ? 10.102 20.915 68.923 1.00 30.80 ? 66 LYS A C 1 -ATOM 521 O O . LYS B 2 66 ? 11.145 20.328 69.231 1.00 30.63 ? 66 LYS A O 1 -ATOM 522 C CB . LYS B 2 66 ? 10.094 21.488 66.599 1.00 32.32 ? 66 LYS A CB 1 -ATOM 523 C CG . LYS B 2 66 ? 9.634 22.318 65.430 1.00 34.34 ? 66 LYS A CG 1 -ATOM 524 C CD . LYS B 2 66 ? 9.591 23.836 65.699 1.00 35.98 ? 66 LYS A CD 1 -ATOM 525 C CE . LYS B 2 66 ? 9.251 24.513 64.332 1.00 36.88 ? 66 LYS A CE 1 -ATOM 526 N NZ . LYS B 2 66 ? 9.210 23.419 63.280 1.00 36.70 ? 66 LYS A NZ 1 -ATOM 527 N N . SER B 2 67 ? 8.902 20.649 69.326 1.00 30.93 ? 67 SER A N 1 -ATOM 528 C CA . SER B 2 67 ? 8.717 19.488 70.234 1.00 31.61 ? 67 SER A CA 1 -ATOM 529 C C . SER B 2 67 ? 9.134 18.224 69.492 1.00 32.14 ? 67 SER A C 1 -ATOM 530 O O . SER B 2 67 ? 8.614 17.968 68.365 1.00 33.89 ? 67 SER A O 1 -ATOM 531 C CB . SER B 2 67 ? 7.225 19.524 70.594 1.00 31.45 ? 67 SER A CB 1 -ATOM 532 O OG . SER B 2 67 ? 6.921 18.314 71.256 1.00 32.16 ? 67 SER A OG 1 -ATOM 533 N N . GLY B 2 68 ? 10.010 17.348 69.909 1.00 31.92 ? 68 GLY A N 1 -ATOM 534 C CA . GLY B 2 68 ? 10.305 16.183 69.042 1.00 31.60 ? 68 GLY A CA 1 -ATOM 535 C C . GLY B 2 68 ? 11.578 16.334 68.222 1.00 30.60 ? 68 GLY A C 1 -ATOM 536 O O . GLY B 2 68 ? 12.026 15.343 67.621 1.00 31.62 ? 68 GLY A O 1 -ATOM 537 N N . ARG B 2 69 ? 12.177 17.485 68.172 1.00 29.44 ? 69 ARG A N 1 -ATOM 538 C CA . ARG B 2 69 ? 13.413 17.733 67.401 1.00 28.73 ? 69 ARG A CA 1 -ATOM 539 C C . ARG B 2 69 ? 14.624 17.393 68.249 1.00 28.05 ? 69 ARG A C 1 -ATOM 540 O O . ARG B 2 69 ? 14.693 17.782 69.406 1.00 29.12 ? 69 ARG A O 1 -ATOM 541 C CB . ARG B 2 69 ? 13.461 19.187 66.884 1.00 27.49 ? 69 ARG A CB 1 -ATOM 542 C CG . ARG B 2 69 ? 14.841 19.511 66.265 1.00 26.40 ? 69 ARG A CG 1 -ATOM 543 C CD . ARG B 2 69 ? 14.818 20.947 65.951 1.00 25.31 ? 69 ARG A CD 1 -ATOM 544 N NE . ARG B 2 69 ? 13.951 21.291 64.836 1.00 25.22 ? 69 ARG A NE 1 -ATOM 545 C CZ . ARG B 2 69 ? 13.554 22.506 64.431 1.00 24.41 ? 69 ARG A CZ 1 -ATOM 546 N NH1 . ARG B 2 69 ? 13.844 23.672 65.013 1.00 23.71 ? 69 ARG A NH1 1 -ATOM 547 N NH2 . ARG B 2 69 ? 12.758 22.569 63.339 1.00 24.70 ? 69 ARG A NH2 1 -ATOM 548 N N . THR B 2 70 ? 15.598 16.666 67.859 1.00 27.49 ? 70 THR A N 1 -ATOM 549 C CA . THR B 2 70 ? 16.797 16.374 68.625 1.00 27.84 ? 70 THR A CA 1 -ATOM 550 C C . THR B 2 70 ? 17.963 17.063 67.924 1.00 27.79 ? 70 THR A C 1 -ATOM 551 O O . THR B 2 70 ? 17.963 17.089 66.656 1.00 27.72 ? 70 THR A O 1 -ATOM 552 C CB . THR B 2 70 ? 16.872 14.828 68.595 1.00 28.70 ? 70 THR A CB 1 -ATOM 553 O OG1 . THR B 2 70 ? 15.789 14.341 69.546 1.00 29.65 ? 70 THR A OG1 1 -ATOM 554 C CG2 . THR B 2 70 ? 18.222 14.453 69.026 1.00 31.82 ? 70 THR A CG2 1 -ATOM 555 N N . TRP B 2 71 ? 18.939 17.623 68.648 1.00 25.96 ? 71 TRP A N 1 -ATOM 556 C CA . TRP B 2 71 ? 20.093 18.249 67.999 1.00 23.60 ? 71 TRP A CA 1 -ATOM 557 C C . TRP B 2 71 ? 21.320 17.378 68.220 1.00 23.95 ? 71 TRP A C 1 -ATOM 558 O O . TRP B 2 71 ? 21.501 16.745 69.265 1.00 23.69 ? 71 TRP A O 1 -ATOM 559 C CB . TRP B 2 71 ? 20.357 19.646 68.485 1.00 22.17 ? 71 TRP A CB 1 -ATOM 560 C CG . TRP B 2 71 ? 19.395 20.674 68.047 1.00 22.05 ? 71 TRP A CG 1 -ATOM 561 C CD1 . TRP B 2 71 ? 18.251 21.081 68.668 1.00 21.75 ? 71 TRP A CD1 1 -ATOM 562 C CD2 . TRP B 2 71 ? 19.444 21.399 66.798 1.00 22.31 ? 71 TRP A CD2 1 -ATOM 563 N NE1 . TRP B 2 71 ? 17.623 22.073 67.950 1.00 21.76 ? 71 TRP A NE1 1 -ATOM 564 C CE2 . TRP B 2 71 ? 18.338 22.298 66.797 1.00 22.24 ? 71 TRP A CE2 1 -ATOM 565 C CE3 . TRP B 2 71 ? 20.376 21.406 65.749 1.00 21.75 ? 71 TRP A CE3 1 -ATOM 566 C CZ2 . TRP B 2 71 ? 18.096 23.233 65.781 1.00 22.33 ? 71 TRP A CZ2 1 -ATOM 567 C CZ3 . TRP B 2 71 ? 20.110 22.350 64.749 1.00 23.01 ? 71 TRP A CZ3 1 -ATOM 568 C CH2 . TRP B 2 71 ? 18.972 23.249 64.710 1.00 22.29 ? 71 TRP A CH2 1 -ATOM 569 N N . ARG B 2 72 ? 22.155 17.362 67.164 1.00 24.47 ? 72 ARG A N 1 -ATOM 570 C CA . ARG B 2 72 ? 23.437 16.599 67.232 1.00 24.59 ? 72 ARG A CA 1 -ATOM 571 C C . ARG B 2 72 ? 24.570 17.550 66.808 1.00 24.00 ? 72 ARG A C 1 -ATOM 572 O O . ARG B 2 72 ? 24.269 18.547 66.091 1.00 23.66 ? 72 ARG A O 1 -ATOM 573 C CB . ARG B 2 72 ? 23.482 15.293 66.453 1.00 24.84 ? 72 ARG A CB 1 -ATOM 574 C CG . ARG B 2 72 ? 22.651 14.276 67.252 1.00 26.16 ? 72 ARG A CG 1 -ATOM 575 C CD . ARG B 2 72 ? 22.627 13.035 66.459 1.00 28.09 ? 72 ARG A CD 1 -ATOM 576 N NE . ARG B 2 72 ? 22.055 11.946 67.201 1.00 29.89 ? 72 ARG A NE 1 -ATOM 577 C CZ . ARG B 2 72 ? 20.766 11.629 67.303 1.00 31.83 ? 72 ARG A CZ 1 -ATOM 578 N NH1 . ARG B 2 72 ? 19.784 12.328 66.658 1.00 32.45 ? 72 ARG A NH1 1 -ATOM 579 N NH2 . ARG B 2 72 ? 20.547 10.556 68.104 1.00 32.29 ? 72 ARG A NH2 1 -ATOM 580 N N . GLU B 2 73 ? 25.772 17.235 67.300 1.00 23.37 ? 73 GLU A N 1 -ATOM 581 C CA . GLU B 2 73 ? 26.902 18.128 66.925 1.00 23.33 ? 73 GLU A CA 1 -ATOM 582 C C . GLU B 2 73 ? 28.029 17.224 66.389 1.00 22.46 ? 73 GLU A C 1 -ATOM 583 O O . GLU B 2 73 ? 28.053 16.004 66.668 1.00 21.66 ? 73 GLU A O 1 -ATOM 584 C CB . GLU B 2 73 ? 27.395 18.963 68.123 1.00 23.72 ? 73 GLU A CB 1 -ATOM 585 C CG . GLU B 2 73 ? 27.601 18.050 69.380 1.00 25.53 ? 73 GLU A CG 1 -ATOM 586 C CD . GLU B 2 73 ? 28.339 18.662 70.546 1.00 26.82 ? 73 GLU A CD 1 -ATOM 587 O OE1 . GLU B 2 73 ? 29.471 19.083 70.290 1.00 27.10 ? 73 GLU A OE1 1 -ATOM 588 O OE2 . GLU B 2 73 ? 27.998 18.813 71.705 1.00 27.85 ? 73 GLU A OE2 1 -ATOM 589 N N . ALA B 2 74 ? 28.937 17.908 65.670 1.00 21.63 ? 74 ALA A N 1 -ATOM 590 C CA . ALA B 2 74 ? 30.139 17.270 65.097 1.00 20.32 ? 74 ALA A CA 1 -ATOM 591 C C . ALA B 2 74 ? 31.224 18.352 65.125 1.00 19.68 ? 74 ALA A C 1 -ATOM 592 O O . ALA B 2 74 ? 30.973 19.524 64.905 1.00 19.60 ? 74 ALA A O 1 -ATOM 593 C CB . ALA B 2 74 ? 29.921 16.553 63.775 1.00 19.23 ? 74 ALA A CB 1 -ATOM 594 N N . ASP B 2 75 ? 32.425 17.931 65.460 1.00 20.43 ? 75 ASP A N 1 -ATOM 595 C CA . ASP B 2 75 ? 33.597 18.805 65.478 1.00 21.65 ? 75 ASP A CA 1 -ATOM 596 C C . ASP B 2 75 ? 34.000 19.048 64.002 1.00 21.79 ? 75 ASP A C 1 -ATOM 597 O O . ASP B 2 75 ? 33.998 18.071 63.232 1.00 21.99 ? 75 ASP A O 1 -ATOM 598 C CB . ASP B 2 75 ? 34.824 18.077 66.030 1.00 22.17 ? 75 ASP A CB 1 -ATOM 599 C CG . ASP B 2 75 ? 34.869 18.096 67.558 1.00 23.37 ? 75 ASP A CG 1 -ATOM 600 O OD1 . ASP B 2 75 ? 33.712 18.283 68.055 1.00 23.92 ? 75 ASP A OD1 1 -ATOM 601 O OD2 . ASP B 2 75 ? 35.957 17.948 68.115 1.00 22.85 ? 75 ASP A OD2 1 -ATOM 602 N N . ILE B 2 76 ? 34.357 20.255 63.761 1.00 22.23 ? 76 ILE A N 1 -ATOM 603 C CA . ILE B 2 76 ? 34.782 20.719 62.439 1.00 23.71 ? 76 ILE A CA 1 -ATOM 604 C C . ILE B 2 76 ? 36.224 21.222 62.457 1.00 24.42 ? 76 ILE A C 1 -ATOM 605 O O . ILE B 2 76 ? 36.735 21.879 63.391 1.00 23.29 ? 76 ILE A O 1 -ATOM 606 C CB . ILE B 2 76 ? 33.769 21.810 61.896 1.00 24.22 ? 76 ILE A CB 1 -ATOM 607 C CG1 . ILE B 2 76 ? 32.329 21.177 61.734 1.00 24.16 ? 76 ILE A CG1 1 -ATOM 608 C CG2 . ILE B 2 76 ? 34.250 22.456 60.551 1.00 23.79 ? 76 ILE A CG2 1 -ATOM 609 C CD1 . ILE B 2 76 ? 32.230 20.171 60.558 1.00 23.86 ? 76 ILE A CD1 1 -ATOM 610 N N . ASN B 2 77 ? 36.900 20.910 61.332 1.00 25.30 ? 77 ASN A N 1 -ATOM 611 C CA . ASN B 2 77 ? 38.274 21.338 61.105 1.00 25.79 ? 77 ASN A CA 1 -ATOM 612 C C . ASN B 2 77 ? 39.232 20.622 62.090 1.00 26.00 ? 77 ASN A C 1 -ATOM 613 O O . ASN B 2 77 ? 40.217 21.339 62.377 1.00 27.49 ? 77 ASN A O 1 -ATOM 614 C CB . ASN B 2 77 ? 38.556 22.838 61.238 1.00 25.66 ? 77 ASN A CB 1 -ATOM 615 C CG . ASN B 2 77 ? 37.795 23.700 60.302 1.00 26.41 ? 77 ASN A CG 1 -ATOM 616 O OD1 . ASN B 2 77 ? 37.581 23.287 59.144 1.00 28.44 ? 77 ASN A OD1 1 -ATOM 617 N ND2 . ASN B 2 77 ? 37.297 24.881 60.617 1.00 26.39 ? 77 ASN A ND2 1 -ATOM 618 N N . TYR B 2 78 ? 38.969 19.410 62.464 1.00 25.30 ? 78 TYR A N 1 -ATOM 619 C CA . TYR B 2 78 ? 39.889 18.797 63.403 1.00 25.42 ? 78 TYR A CA 1 -ATOM 620 C C . TYR B 2 78 ? 40.940 17.950 62.701 1.00 25.60 ? 78 TYR A C 1 -ATOM 621 O O . TYR B 2 78 ? 40.451 17.171 61.888 1.00 25.50 ? 78 TYR A O 1 -ATOM 622 C CB . TYR B 2 78 ? 39.115 17.819 64.333 1.00 24.74 ? 78 TYR A CB 1 -ATOM 623 C CG . TYR B 2 78 ? 40.114 17.152 65.255 1.00 25.37 ? 78 TYR A CG 1 -ATOM 624 C CD1 . TYR B 2 78 ? 40.705 17.982 66.265 1.00 25.56 ? 78 TYR A CD1 1 -ATOM 625 C CD2 . TYR B 2 78 ? 40.463 15.800 65.176 1.00 24.45 ? 78 TYR A CD2 1 -ATOM 626 C CE1 . TYR B 2 78 ? 41.608 17.391 67.166 1.00 25.79 ? 78 TYR A CE1 1 -ATOM 627 C CE2 . TYR B 2 78 ? 41.378 15.228 66.032 1.00 24.25 ? 78 TYR A CE2 1 -ATOM 628 C CZ . TYR B 2 78 ? 41.951 16.025 67.018 1.00 25.57 ? 78 TYR A CZ 1 -ATOM 629 O OH . TYR B 2 78 ? 42.881 15.497 67.887 1.00 25.39 ? 78 TYR A OH 1 -ATOM 630 N N . THR B 2 79 ? 42.192 18.090 63.081 1.00 25.83 ? 79 THR A N 1 -ATOM 631 C CA . THR B 2 79 ? 43.241 17.249 62.481 1.00 26.73 ? 79 THR A CA 1 -ATOM 632 C C . THR B 2 79 ? 43.901 16.416 63.564 1.00 26.04 ? 79 THR A C 1 -ATOM 633 O O . THR B 2 79 ? 44.011 15.172 63.493 1.00 26.50 ? 79 THR A O 1 -ATOM 634 C CB . THR B 2 79 ? 44.346 18.196 61.948 1.00 28.14 ? 79 THR A CB 1 -ATOM 635 O OG1 . THR B 2 79 ? 43.546 18.947 61.052 1.00 30.39 ? 79 THR A OG1 1 -ATOM 636 C CG2 . THR B 2 79 ? 45.519 17.382 61.453 1.00 30.64 ? 79 THR A CG2 1 -ATOM 637 N N . SER B 2 80 ? 44.375 17.217 64.537 1.00 25.50 ? 80 SER A N 1 -ATOM 638 C CA . SER B 2 80 ? 44.986 16.591 65.736 1.00 25.44 ? 80 SER A CA 1 -ATOM 639 C C . SER B 2 80 ? 45.157 17.633 66.879 1.00 23.89 ? 80 SER A C 1 -ATOM 640 O O . SER B 2 80 ? 45.040 18.843 66.680 1.00 22.30 ? 80 SER A O 1 -ATOM 641 C CB . SER B 2 80 ? 46.310 15.847 65.478 1.00 26.23 ? 80 SER A CB 1 -ATOM 642 O OG . SER B 2 80 ? 47.293 16.885 65.222 1.00 27.54 ? 80 SER A OG 1 -ATOM 643 N N . GLY B 2 81 ? 45.473 16.985 68.017 1.00 23.75 ? 81 GLY A N 1 -ATOM 644 C CA . GLY B 2 81 ? 45.706 17.857 69.227 1.00 23.97 ? 81 GLY A CA 1 -ATOM 645 C C . GLY B 2 81 ? 44.401 17.895 70.051 1.00 23.67 ? 81 GLY A C 1 -ATOM 646 O O . GLY B 2 81 ? 43.559 16.956 69.965 1.00 23.78 ? 81 GLY A O 1 -ATOM 647 N N . PHE B 2 82 ? 44.340 18.942 70.838 1.00 23.26 ? 82 PHE A N 1 -ATOM 648 C CA . PHE B 2 82 ? 43.212 19.278 71.739 1.00 22.81 ? 82 PHE A CA 1 -ATOM 649 C C . PHE B 2 82 ? 42.068 19.676 70.792 1.00 22.07 ? 82 PHE A C 1 -ATOM 650 O O . PHE B 2 82 ? 42.381 20.092 69.675 1.00 21.03 ? 82 PHE A O 1 -ATOM 651 C CB . PHE B 2 82 ? 43.626 20.414 72.707 1.00 23.13 ? 82 PHE A CB 1 -ATOM 652 C CG . PHE B 2 82 ? 44.341 19.852 73.880 1.00 24.55 ? 82 PHE A CG 1 -ATOM 653 C CD1 . PHE B 2 82 ? 43.660 19.077 74.818 1.00 26.39 ? 82 PHE A CD1 1 -ATOM 654 C CD2 . PHE B 2 82 ? 45.715 19.985 74.017 1.00 25.28 ? 82 PHE A CD2 1 -ATOM 655 C CE1 . PHE B 2 82 ? 44.284 18.431 75.924 1.00 26.77 ? 82 PHE A CE1 1 -ATOM 656 C CE2 . PHE B 2 82 ? 46.390 19.365 75.083 1.00 25.47 ? 82 PHE A CE2 1 -ATOM 657 C CZ . PHE B 2 82 ? 45.687 18.621 76.028 1.00 25.91 ? 82 PHE A CZ 1 -ATOM 658 N N . ARG B 2 83 ? 40.824 19.592 71.201 1.00 22.25 ? 83 ARG A N 1 -ATOM 659 C CA . ARG B 2 83 ? 39.674 19.993 70.364 1.00 22.01 ? 83 ARG A CA 1 -ATOM 660 C C . ARG B 2 83 ? 39.613 21.486 70.181 1.00 22.63 ? 83 ARG A C 1 -ATOM 661 O O . ARG B 2 83 ? 40.027 22.207 71.111 1.00 23.72 ? 83 ARG A O 1 -ATOM 662 C CB . ARG B 2 83 ? 38.331 19.405 70.854 1.00 21.38 ? 83 ARG A CB 1 -ATOM 663 C CG . ARG B 2 83 ? 38.481 17.878 70.859 1.00 20.73 ? 83 ARG A CG 1 -ATOM 664 C CD . ARG B 2 83 ? 37.415 17.057 71.463 1.00 20.47 ? 83 ARG A CD 1 -ATOM 665 N NE . ARG B 2 83 ? 36.106 17.453 70.951 1.00 19.83 ? 83 ARG A NE 1 -ATOM 666 C CZ . ARG B 2 83 ? 35.021 17.411 71.704 1.00 19.37 ? 83 ARG A CZ 1 -ATOM 667 N NH1 . ARG B 2 83 ? 35.167 16.961 72.947 1.00 19.48 ? 83 ARG A NH1 1 -ATOM 668 N NH2 . ARG B 2 83 ? 33.889 17.858 71.205 1.00 18.39 ? 83 ARG A NH2 1 -ATOM 669 N N . ASN B 2 84 ? 39.102 21.986 69.064 1.00 22.15 ? 84 ASN A N 1 -ATOM 670 C CA . ASN B 2 84 ? 39.003 23.420 68.774 1.00 22.11 ? 84 ASN A CA 1 -ATOM 671 C C . ASN B 2 84 ? 37.625 23.956 69.098 1.00 21.41 ? 84 ASN A C 1 -ATOM 672 O O . ASN B 2 84 ? 36.835 23.278 69.751 1.00 21.74 ? 84 ASN A O 1 -ATOM 673 C CB . ASN B 2 84 ? 39.365 23.686 67.301 1.00 24.17 ? 84 ASN A CB 1 -ATOM 674 C CG . ASN B 2 84 ? 38.491 22.903 66.297 1.00 25.90 ? 84 ASN A CG 1 -ATOM 675 O OD1 . ASN B 2 84 ? 37.346 22.494 66.680 1.00 25.88 ? 84 ASN A OD1 1 -ATOM 676 N ND2 . ASN B 2 84 ? 38.962 22.655 65.047 1.00 25.34 ? 84 ASN A ND2 1 -ATOM 677 N N . SER B 2 85 ? 37.283 25.137 68.618 1.00 21.62 ? 85 SER A N 1 -ATOM 678 C CA . SER B 2 85 ? 35.972 25.748 68.872 1.00 22.51 ? 85 SER A CA 1 -ATOM 679 C C . SER B 2 85 ? 34.913 25.591 67.774 1.00 22.06 ? 85 SER A C 1 -ATOM 680 O O . SER B 2 85 ? 33.796 26.150 67.866 1.00 22.00 ? 85 SER A O 1 -ATOM 681 C CB . SER B 2 85 ? 36.244 27.244 69.028 1.00 23.13 ? 85 SER A CB 1 -ATOM 682 O OG . SER B 2 85 ? 37.204 27.496 70.049 1.00 24.31 ? 85 SER A OG 1 -ATOM 683 N N . ASP B 2 86 ? 35.238 24.833 66.780 1.00 22.03 ? 86 ASP A N 1 -ATOM 684 C CA . ASP B 2 86 ? 34.367 24.655 65.600 1.00 22.84 ? 86 ASP A CA 1 -ATOM 685 C C . ASP B 2 86 ? 33.401 23.503 65.679 1.00 21.79 ? 86 ASP A C 1 -ATOM 686 O O . ASP B 2 86 ? 33.878 22.391 65.942 1.00 21.99 ? 86 ASP A O 1 -ATOM 687 C CB . ASP B 2 86 ? 35.266 24.561 64.330 1.00 22.93 ? 86 ASP A CB 1 -ATOM 688 C CG . ASP B 2 86 ? 36.032 25.839 64.102 1.00 23.92 ? 86 ASP A CG 1 -ATOM 689 O OD1 . ASP B 2 86 ? 35.790 27.008 64.382 1.00 23.55 ? 86 ASP A OD1 1 -ATOM 690 O OD2 . ASP B 2 86 ? 37.131 25.627 63.533 1.00 26.08 ? 86 ASP A OD2 1 -ATOM 691 N N . ARG B 2 87 ? 32.156 23.849 65.454 1.00 21.03 ? 87 ARG A N 1 -ATOM 692 C CA . ARG B 2 87 ? 31.115 22.839 65.477 1.00 22.16 ? 87 ARG A CA 1 -ATOM 693 C C . ARG B 2 87 ? 29.978 23.080 64.461 1.00 21.44 ? 87 ARG A C 1 -ATOM 694 O O . ARG B 2 87 ? 29.535 24.157 64.100 1.00 21.70 ? 87 ARG A O 1 -ATOM 695 C CB . ARG B 2 87 ? 30.437 22.561 66.885 1.00 22.08 ? 87 ARG A CB 1 -ATOM 696 C CG . ARG B 2 87 ? 31.392 22.346 68.066 1.00 20.90 ? 87 ARG A CG 1 -ATOM 697 C CD . ARG B 2 87 ? 31.883 20.954 68.300 1.00 20.33 ? 87 ARG A CD 1 -ATOM 698 N NE . ARG B 2 87 ? 32.810 20.967 69.455 1.00 20.02 ? 87 ARG A NE 1 -ATOM 699 C CZ . ARG B 2 87 ? 34.065 21.361 69.538 1.00 20.00 ? 87 ARG A CZ 1 -ATOM 700 N NH1 . ARG B 2 87 ? 34.662 21.822 68.426 1.00 19.92 ? 87 ARG A NH1 1 -ATOM 701 N NH2 . ARG B 2 87 ? 34.744 21.263 70.659 1.00 18.79 ? 87 ARG A NH2 1 -ATOM 702 N N . ILE B 2 88 ? 29.498 21.898 64.094 1.00 22.49 ? 88 ILE A N 1 -ATOM 703 C CA . ILE B 2 88 ? 28.353 21.716 63.208 1.00 23.81 ? 88 ILE A CA 1 -ATOM 704 C C . ILE B 2 88 ? 27.241 21.097 64.102 1.00 22.60 ? 88 ILE A C 1 -ATOM 705 O O . ILE B 2 88 ? 27.435 20.082 64.785 1.00 22.52 ? 88 ILE A O 1 -ATOM 706 C CB . ILE B 2 88 ? 28.653 20.931 61.868 1.00 24.69 ? 88 ILE A CB 1 -ATOM 707 C CG1 . ILE B 2 88 ? 27.603 21.416 60.774 1.00 25.46 ? 88 ILE A CG1 1 -ATOM 708 C CG2 . ILE B 2 88 ? 28.721 19.388 61.959 1.00 24.49 ? 88 ILE A CG2 1 -ATOM 709 C CD1 . ILE B 2 88 ? 27.871 20.935 59.301 1.00 24.78 ? 88 ILE A CD1 1 -ATOM 710 N N . LEU B 2 89 ? 26.130 21.788 63.999 1.00 22.75 ? 89 LEU A N 1 -ATOM 711 C CA . LEU B 2 89 ? 24.886 21.446 64.700 1.00 23.68 ? 89 LEU A CA 1 -ATOM 712 C C . LEU B 2 89 ? 23.840 21.033 63.647 1.00 23.87 ? 89 LEU A C 1 -ATOM 713 O O . LEU B 2 89 ? 23.580 21.878 62.749 1.00 24.51 ? 89 LEU A O 1 -ATOM 714 C CB . LEU B 2 89 ? 24.399 22.633 65.582 1.00 24.27 ? 89 LEU A CB 1 -ATOM 715 C CG . LEU B 2 89 ? 24.965 22.754 67.007 1.00 24.02 ? 89 LEU A CG 1 -ATOM 716 C CD1 . LEU B 2 89 ? 24.604 21.459 67.737 1.00 24.47 ? 89 LEU A CD1 1 -ATOM 717 C CD2 . LEU B 2 89 ? 26.483 22.795 67.025 1.00 23.77 ? 89 LEU A CD2 1 -ATOM 718 N N . TYR B 2 90 ? 23.291 19.837 63.815 1.00 23.13 ? 90 TYR A N 1 -ATOM 719 C CA . TYR B 2 90 ? 22.233 19.345 62.888 1.00 22.32 ? 90 TYR A CA 1 -ATOM 720 C C . TYR B 2 90 ? 21.092 18.679 63.678 1.00 22.94 ? 90 TYR A C 1 -ATOM 721 O O . TYR B 2 90 ? 21.230 17.973 64.708 1.00 22.69 ? 90 TYR A O 1 -ATOM 722 C CB . TYR B 2 90 ? 22.773 18.443 61.809 1.00 19.66 ? 90 TYR A CB 1 -ATOM 723 C CG . TYR B 2 90 ? 23.421 17.224 62.377 1.00 18.77 ? 90 TYR A CG 1 -ATOM 724 C CD1 . TYR B 2 90 ? 24.682 17.267 62.960 1.00 19.22 ? 90 TYR A CD1 1 -ATOM 725 C CD2 . TYR B 2 90 ? 22.769 16.027 62.367 1.00 18.78 ? 90 TYR A CD2 1 -ATOM 726 C CE1 . TYR B 2 90 ? 25.324 16.122 63.465 1.00 18.99 ? 90 TYR A CE1 1 -ATOM 727 C CE2 . TYR B 2 90 ? 23.362 14.873 62.876 1.00 19.70 ? 90 TYR A CE2 1 -ATOM 728 C CZ . TYR B 2 90 ? 24.650 14.949 63.411 1.00 19.51 ? 90 TYR A CZ 1 -ATOM 729 O OH . TYR B 2 90 ? 25.199 13.781 63.856 1.00 21.33 ? 90 TYR A OH 1 -ATOM 730 N N . SER B 2 91 ? 19.912 19.045 63.139 1.00 24.13 ? 91 SER A N 1 -ATOM 731 C CA . SER B 2 91 ? 18.639 18.556 63.698 1.00 25.30 ? 91 SER A CA 1 -ATOM 732 C C . SER B 2 91 ? 18.151 17.330 62.928 1.00 26.59 ? 91 SER A C 1 -ATOM 733 O O . SER B 2 91 ? 18.565 16.924 61.826 1.00 27.70 ? 91 SER A O 1 -ATOM 734 C CB . SER B 2 91 ? 17.548 19.619 63.749 1.00 25.05 ? 91 SER A CB 1 -ATOM 735 O OG . SER B 2 91 ? 17.071 19.909 62.453 1.00 24.46 ? 91 SER A OG 1 -ATOM 736 N N . SER B 2 92 ? 17.211 16.684 63.575 1.00 26.87 ? 92 SER A N 1 -ATOM 737 C CA . SER B 2 92 ? 16.354 15.547 63.335 1.00 26.91 ? 92 SER A CA 1 -ATOM 738 C C . SER B 2 92 ? 15.749 15.662 61.925 1.00 27.71 ? 92 SER A C 1 -ATOM 739 O O . SER B 2 92 ? 15.742 14.721 61.100 1.00 29.18 ? 92 SER A O 1 -ATOM 740 C CB . SER B 2 92 ? 15.162 15.786 64.340 1.00 26.26 ? 92 SER A CB 1 -ATOM 741 O OG . SER B 2 92 ? 15.286 14.672 65.149 1.00 28.69 ? 92 SER A OG 1 -ATOM 742 N N . ASP B 2 93 ? 15.256 16.861 61.671 1.00 27.07 ? 93 ASP A N 1 -ATOM 743 C CA . ASP B 2 93 ? 14.583 17.352 60.489 1.00 26.59 ? 93 ASP A CA 1 -ATOM 744 C C . ASP B 2 93 ? 15.504 18.190 59.617 1.00 27.02 ? 93 ASP A C 1 -ATOM 745 O O . ASP B 2 93 ? 15.086 19.054 58.819 1.00 27.28 ? 93 ASP A O 1 -ATOM 746 C CB . ASP B 2 93 ? 13.278 18.015 60.888 1.00 26.46 ? 93 ASP A CB 1 -ATOM 747 C CG . ASP B 2 93 ? 13.508 19.177 61.840 1.00 27.29 ? 93 ASP A CG 1 -ATOM 748 O OD1 . ASP B 2 93 ? 14.552 19.407 62.466 1.00 26.96 ? 93 ASP A OD1 1 -ATOM 749 O OD2 . ASP B 2 93 ? 12.587 20.011 61.925 1.00 27.57 ? 93 ASP A OD2 1 -ATOM 750 N N . TRP B 2 94 ? 16.805 17.929 59.737 1.00 26.68 ? 94 TRP A N 1 -ATOM 751 C CA . TRP B 2 94 ? 17.856 18.518 58.955 1.00 26.92 ? 94 TRP A CA 1 -ATOM 752 C C . TRP B 2 94 ? 18.154 19.978 58.812 1.00 27.23 ? 94 TRP A C 1 -ATOM 753 O O . TRP B 2 94 ? 18.698 20.246 57.730 1.00 27.29 ? 94 TRP A O 1 -ATOM 754 C CB . TRP B 2 94 ? 17.904 17.843 57.509 1.00 26.76 ? 94 TRP A CB 1 -ATOM 755 C CG . TRP B 2 94 ? 17.773 16.375 57.782 1.00 26.14 ? 94 TRP A CG 1 -ATOM 756 C CD1 . TRP B 2 94 ? 16.653 15.610 57.667 1.00 26.10 ? 94 TRP A CD1 1 -ATOM 757 C CD2 . TRP B 2 94 ? 18.777 15.524 58.369 1.00 26.70 ? 94 TRP A CD2 1 -ATOM 758 N NE1 . TRP B 2 94 ? 16.920 14.331 58.116 1.00 26.92 ? 94 TRP A NE1 1 -ATOM 759 C CE2 . TRP B 2 94 ? 18.203 14.250 58.553 1.00 26.67 ? 94 TRP A CE2 1 -ATOM 760 C CE3 . TRP B 2 94 ? 20.108 15.725 58.723 1.00 26.88 ? 94 TRP A CE3 1 -ATOM 761 C CZ2 . TRP B 2 94 ? 18.881 13.192 59.086 1.00 26.86 ? 94 TRP A CZ2 1 -ATOM 762 C CZ3 . TRP B 2 94 ? 20.822 14.677 59.246 1.00 26.74 ? 94 TRP A CZ3 1 -ATOM 763 C CH2 . TRP B 2 94 ? 20.212 13.454 59.438 1.00 27.50 ? 94 TRP A CH2 1 -ATOM 764 N N . LEU B 2 95 ? 17.949 20.832 59.784 1.00 27.47 ? 95 LEU A N 1 -ATOM 765 C CA . LEU B 2 95 ? 18.350 22.255 59.794 1.00 27.82 ? 95 LEU A CA 1 -ATOM 766 C C . LEU B 2 95 ? 19.838 22.131 60.192 1.00 27.62 ? 95 LEU A C 1 -ATOM 767 O O . LEU B 2 95 ? 20.235 21.266 61.040 1.00 28.85 ? 95 LEU A O 1 -ATOM 768 C CB . LEU B 2 95 ? 17.597 23.085 60.832 1.00 29.40 ? 95 LEU A CB 1 -ATOM 769 C CG . LEU B 2 95 ? 16.075 23.339 60.888 1.00 30.01 ? 95 LEU A CG 1 -ATOM 770 C CD1 . LEU B 2 95 ? 15.662 24.252 62.077 1.00 29.16 ? 95 LEU A CD1 1 -ATOM 771 C CD2 . LEU B 2 95 ? 15.943 24.280 59.655 1.00 31.55 ? 95 LEU A CD2 1 -ATOM 772 N N . ILE B 2 96 ? 20.730 22.892 59.663 1.00 27.12 ? 96 ILE A N 1 -ATOM 773 C CA . ILE B 2 96 ? 22.163 22.871 59.896 1.00 26.60 ? 96 ILE A CA 1 -ATOM 774 C C . ILE B 2 96 ? 22.711 24.231 60.227 1.00 26.82 ? 96 ILE A C 1 -ATOM 775 O O . ILE B 2 96 ? 22.483 25.223 59.502 1.00 26.33 ? 96 ILE A O 1 -ATOM 776 C CB . ILE B 2 96 ? 22.877 22.252 58.648 1.00 27.21 ? 96 ILE A CB 1 -ATOM 777 C CG1 . ILE B 2 96 ? 22.099 20.951 58.362 1.00 28.06 ? 96 ILE A CG1 1 -ATOM 778 C CG2 . ILE B 2 96 ? 24.359 22.003 58.994 1.00 26.91 ? 96 ILE A CG2 1 -ATOM 779 C CD1 . ILE B 2 96 ? 22.361 20.046 57.151 1.00 29.34 ? 96 ILE A CD1 1 -ATOM 780 N N . TYR B 2 97 ? 23.384 24.226 61.397 1.00 26.75 ? 97 TYR A N 1 -ATOM 781 C CA . TYR B 2 97 ? 24.009 25.421 61.977 1.00 25.97 ? 97 TYR A CA 1 -ATOM 782 C C . TYR B 2 97 ? 25.476 25.147 62.252 1.00 26.56 ? 97 TYR A C 1 -ATOM 783 O O . TYR B 2 97 ? 26.090 24.055 62.382 1.00 26.89 ? 97 TYR A O 1 -ATOM 784 C CB . TYR B 2 97 ? 23.290 25.923 63.223 1.00 25.89 ? 97 TYR A CB 1 -ATOM 785 C CG . TYR B 2 97 ? 21.978 26.655 63.070 1.00 26.47 ? 97 TYR A CG 1 -ATOM 786 C CD1 . TYR B 2 97 ? 20.814 25.961 62.674 1.00 27.18 ? 97 TYR A CD1 1 -ATOM 787 C CD2 . TYR B 2 97 ? 21.799 27.995 63.331 1.00 27.15 ? 97 TYR A CD2 1 -ATOM 788 C CE1 . TYR B 2 97 ? 19.575 26.555 62.506 1.00 27.37 ? 97 TYR A CE1 1 -ATOM 789 C CE2 . TYR B 2 97 ? 20.572 28.668 63.209 1.00 27.53 ? 97 TYR A CE2 1 -ATOM 790 C CZ . TYR B 2 97 ? 19.478 27.925 62.787 1.00 28.30 ? 97 TYR A CZ 1 -ATOM 791 O OH . TYR B 2 97 ? 18.234 28.538 62.683 1.00 29.90 ? 97 TYR A OH 1 -ATOM 792 N N . LYS B 2 98 ? 26.096 26.342 62.355 1.00 27.63 ? 98 LYS A N 1 -ATOM 793 C CA . LYS B 2 98 ? 27.557 26.315 62.649 1.00 28.42 ? 98 LYS A CA 1 -ATOM 794 C C . LYS B 2 98 ? 27.888 27.312 63.753 1.00 27.77 ? 98 LYS A C 1 -ATOM 795 O O . LYS B 2 98 ? 27.197 28.328 63.997 1.00 27.90 ? 98 LYS A O 1 -ATOM 796 C CB . LYS B 2 98 ? 28.329 26.592 61.373 1.00 28.96 ? 98 LYS A CB 1 -ATOM 797 C CG . LYS B 2 98 ? 28.332 28.059 60.943 1.00 31.28 ? 98 LYS A CG 1 -ATOM 798 C CD . LYS B 2 98 ? 29.276 28.151 59.766 1.00 33.65 ? 98 LYS A CD 1 -ATOM 799 C CE . LYS B 2 98 ? 30.192 29.348 59.814 1.00 36.11 ? 98 LYS A CE 1 -ATOM 800 N NZ . LYS B 2 98 ? 31.363 28.927 58.923 1.00 38.67 ? 98 LYS A NZ 1 -ATOM 801 N N . THR B 2 99 ? 28.986 26.916 64.408 1.00 27.60 ? 99 THR A N 1 -ATOM 802 C CA . THR B 2 99 ? 29.520 27.743 65.534 1.00 26.66 ? 99 THR A CA 1 -ATOM 803 C C . THR B 2 99 ? 31.032 27.691 65.389 1.00 26.22 ? 99 THR A C 1 -ATOM 804 O O . THR B 2 99 ? 31.524 26.603 65.116 1.00 26.21 ? 99 THR A O 1 -ATOM 805 C CB . THR B 2 99 ? 29.072 27.388 67.009 1.00 25.92 ? 99 THR A CB 1 -ATOM 806 O OG1 . THR B 2 99 ? 29.668 28.298 67.991 1.00 25.99 ? 99 THR A OG1 1 -ATOM 807 C CG2 . THR B 2 99 ? 29.354 25.944 67.364 1.00 25.73 ? 99 THR A CG2 1 -ATOM 808 N N . THR B 2 100 ? 31.616 28.856 65.547 1.00 26.70 ? 100 THR A N 1 -ATOM 809 C CA . THR B 2 100 ? 33.091 28.894 65.506 1.00 27.29 ? 100 THR A CA 1 -ATOM 810 C C . THR B 2 100 ? 33.547 29.407 66.855 1.00 26.72 ? 100 THR A C 1 -ATOM 811 O O . THR B 2 100 ? 34.711 29.792 66.884 1.00 26.81 ? 100 THR A O 1 -ATOM 812 C CB . THR B 2 100 ? 33.649 29.755 64.302 1.00 27.37 ? 100 THR A CB 1 -ATOM 813 O OG1 . THR B 2 100 ? 32.859 30.975 64.386 1.00 28.42 ? 100 THR A OG1 1 -ATOM 814 C CG2 . THR B 2 100 ? 33.132 29.141 62.969 1.00 28.52 ? 100 THR A CG2 1 -ATOM 815 N N . ASP B 2 101 ? 32.650 29.448 67.851 1.00 26.89 ? 101 ASP A N 1 -ATOM 816 C CA . ASP B 2 101 ? 33.158 30.018 69.131 1.00 25.70 ? 101 ASP A CA 1 -ATOM 817 C C . ASP B 2 101 ? 32.654 29.245 70.313 1.00 25.11 ? 101 ASP A C 1 -ATOM 818 O O . ASP B 2 101 ? 32.280 29.760 71.332 1.00 24.69 ? 101 ASP A O 1 -ATOM 819 C CB . ASP B 2 101 ? 32.714 31.461 69.254 1.00 26.05 ? 101 ASP A CB 1 -ATOM 820 C CG . ASP B 2 101 ? 31.204 31.529 69.092 1.00 26.77 ? 101 ASP A CG 1 -ATOM 821 O OD1 . ASP B 2 101 ? 30.504 30.524 68.984 1.00 27.61 ? 101 ASP A OD1 1 -ATOM 822 O OD2 . ASP B 2 101 ? 30.678 32.631 69.037 1.00 27.40 ? 101 ASP A OD2 1 -ATOM 823 N N . HIS B 2 102 ? 32.621 27.982 70.131 1.00 25.75 ? 102 HIS A N 1 -ATOM 824 C CA . HIS B 2 102 ? 32.237 26.972 71.139 1.00 26.62 ? 102 HIS A CA 1 -ATOM 825 C C . HIS B 2 102 ? 30.880 27.304 71.697 1.00 28.38 ? 102 HIS A C 1 -ATOM 826 O O . HIS B 2 102 ? 30.767 27.564 72.887 1.00 28.21 ? 102 HIS A O 1 -ATOM 827 C CB . HIS B 2 102 ? 33.245 27.013 72.308 1.00 24.27 ? 102 HIS A CB 1 -ATOM 828 C CG . HIS B 2 102 ? 33.197 25.660 72.965 1.00 23.74 ? 102 HIS A CG 1 -ATOM 829 N ND1 . HIS B 2 102 ? 32.607 25.499 74.213 1.00 23.36 ? 102 HIS A ND1 1 -ATOM 830 C CD2 . HIS B 2 102 ? 33.700 24.485 72.570 1.00 22.69 ? 102 HIS A CD2 1 -ATOM 831 C CE1 . HIS B 2 102 ? 32.752 24.223 74.530 1.00 23.96 ? 102 HIS A CE1 1 -ATOM 832 N NE2 . HIS B 2 102 ? 33.415 23.578 73.575 1.00 23.29 ? 102 HIS A NE2 1 -ATOM 833 N N . TYR B 2 103 ? 29.920 27.297 70.771 1.00 30.26 ? 103 TYR A N 1 -ATOM 834 C CA . TYR B 2 103 ? 28.507 27.562 71.066 1.00 31.24 ? 103 TYR A CA 1 -ATOM 835 C C . TYR B 2 103 ? 28.178 28.971 71.616 1.00 32.53 ? 103 TYR A C 1 -ATOM 836 O O . TYR B 2 103 ? 27.117 29.051 72.256 1.00 32.76 ? 103 TYR A O 1 -ATOM 837 C CB . TYR B 2 103 ? 27.897 26.437 71.912 1.00 28.68 ? 103 TYR A CB 1 -ATOM 838 C CG . TYR B 2 103 ? 28.448 25.066 71.685 1.00 27.88 ? 103 TYR A CG 1 -ATOM 839 C CD1 . TYR B 2 103 ? 28.059 24.199 70.681 1.00 27.29 ? 103 TYR A CD1 1 -ATOM 840 C CD2 . TYR B 2 103 ? 29.439 24.601 72.557 1.00 27.90 ? 103 TYR A CD2 1 -ATOM 841 C CE1 . TYR B 2 103 ? 28.611 22.911 70.606 1.00 26.62 ? 103 TYR A CE1 1 -ATOM 842 C CE2 . TYR B 2 103 ? 30.035 23.329 72.485 1.00 27.12 ? 103 TYR A CE2 1 -ATOM 843 C CZ . TYR B 2 103 ? 29.588 22.502 71.463 1.00 26.71 ? 103 TYR A CZ 1 -ATOM 844 O OH . TYR B 2 103 ? 30.096 21.226 71.386 1.00 27.55 ? 103 TYR A OH 1 -ATOM 845 N N . GLN B 2 104 ? 29.006 29.934 71.329 1.00 34.03 ? 104 GLN A N 1 -ATOM 846 C CA . GLN B 2 104 ? 28.651 31.275 71.842 1.00 37.29 ? 104 GLN A CA 1 -ATOM 847 C C . GLN B 2 104 ? 27.590 31.772 70.841 1.00 36.84 ? 104 GLN A C 1 -ATOM 848 O O . GLN B 2 104 ? 26.516 32.326 71.098 1.00 36.24 ? 104 GLN A O 1 -ATOM 849 C CB . GLN B 2 104 ? 29.847 32.172 72.120 1.00 39.66 ? 104 GLN A CB 1 -ATOM 850 C CG . GLN B 2 104 ? 30.722 31.930 73.301 1.00 44.30 ? 104 GLN A CG 1 -ATOM 851 C CD . GLN B 2 104 ? 31.561 30.833 73.922 1.00 46.90 ? 104 GLN A CD 1 -ATOM 852 O OE1 . GLN B 2 104 ? 32.824 30.664 73.835 1.00 47.34 ? 104 GLN A OE1 1 -ATOM 853 N NE2 . GLN B 2 104 ? 30.914 29.913 74.727 1.00 47.76 ? 104 GLN A NE2 1 -ATOM 854 N N . THR B 2 105 ? 27.875 31.585 69.574 1.00 36.68 ? 105 THR A N 1 -ATOM 855 C CA . THR B 2 105 ? 26.983 32.025 68.486 1.00 36.07 ? 105 THR A CA 1 -ATOM 856 C C . THR B 2 105 ? 26.937 30.961 67.391 1.00 35.65 ? 105 THR A C 1 -ATOM 857 O O . THR B 2 105 ? 27.857 30.186 67.187 1.00 34.01 ? 105 THR A O 1 -ATOM 858 C CB . THR B 2 105 ? 27.277 33.497 67.998 1.00 35.32 ? 105 THR A CB 1 -ATOM 859 O OG1 . THR B 2 105 ? 28.576 33.538 67.361 1.00 35.20 ? 105 THR A OG1 1 -ATOM 860 C CG2 . THR B 2 105 ? 26.989 34.601 68.978 1.00 35.12 ? 105 THR A CG2 1 -ATOM 861 N N . PHE B 2 106 ? 25.782 30.984 66.716 1.00 36.68 ? 106 PHE A N 1 -ATOM 862 C CA . PHE B 2 106 ? 25.507 30.042 65.608 1.00 37.44 ? 106 PHE A CA 1 -ATOM 863 C C . PHE B 2 106 ? 24.950 30.751 64.391 1.00 39.14 ? 106 PHE A C 1 -ATOM 864 O O . PHE B 2 106 ? 24.192 31.716 64.586 1.00 40.48 ? 106 PHE A O 1 -ATOM 865 C CB . PHE B 2 106 ? 24.420 29.106 66.074 1.00 35.96 ? 106 PHE A CB 1 -ATOM 866 C CG . PHE B 2 106 ? 24.649 28.371 67.359 1.00 34.51 ? 106 PHE A CG 1 -ATOM 867 C CD1 . PHE B 2 106 ? 25.314 27.140 67.274 1.00 33.79 ? 106 PHE A CD1 1 -ATOM 868 C CD2 . PHE B 2 106 ? 24.218 28.940 68.562 1.00 33.83 ? 106 PHE A CD2 1 -ATOM 869 C CE1 . PHE B 2 106 ? 25.498 26.438 68.458 1.00 34.07 ? 106 PHE A CE1 1 -ATOM 870 C CE2 . PHE B 2 106 ? 24.415 28.237 69.736 1.00 33.75 ? 106 PHE A CE2 1 -ATOM 871 C CZ . PHE B 2 106 ? 25.044 26.973 69.683 1.00 34.11 ? 106 PHE A CZ 1 -ATOM 872 N N . THR B 2 107 ? 25.266 30.223 63.249 1.00 40.84 ? 107 THR A N 1 -ATOM 873 C CA . THR B 2 107 ? 24.860 30.710 61.913 1.00 41.72 ? 107 THR A CA 1 -ATOM 874 C C . THR B 2 107 ? 24.179 29.567 61.144 1.00 41.78 ? 107 THR A C 1 -ATOM 875 O O . THR B 2 107 ? 24.673 28.425 61.147 1.00 40.77 ? 107 THR A O 1 -ATOM 876 C CB . THR B 2 107 ? 26.080 31.213 61.052 1.00 42.22 ? 107 THR A CB 1 -ATOM 877 O OG1 . THR B 2 107 ? 26.433 32.479 61.668 1.00 43.40 ? 107 THR A OG1 1 -ATOM 878 C CG2 . THR B 2 107 ? 26.015 31.348 59.548 1.00 42.51 ? 107 THR A CG2 1 -ATOM 879 N N . LYS B 2 108 ? 23.065 29.985 60.552 1.00 42.25 ? 108 LYS A N 1 -ATOM 880 C CA . LYS B 2 108 ? 22.293 29.031 59.753 1.00 42.97 ? 108 LYS A CA 1 -ATOM 881 C C . LYS B 2 108 ? 23.136 28.708 58.527 1.00 43.11 ? 108 LYS A C 1 -ATOM 882 O O . LYS B 2 108 ? 23.750 29.624 57.967 1.00 42.35 ? 108 LYS A O 1 -ATOM 883 C CB . LYS B 2 108 ? 20.943 29.603 59.386 1.00 44.25 ? 108 LYS A CB 1 -ATOM 884 C CG . LYS B 2 108 ? 20.132 28.517 58.629 1.00 46.64 ? 108 LYS A CG 1 -ATOM 885 C CD . LYS B 2 108 ? 18.652 28.706 58.940 1.00 48.29 ? 108 LYS A CD 1 -ATOM 886 C CE . LYS B 2 108 ? 17.791 27.869 57.994 1.00 50.05 ? 108 LYS A CE 1 -ATOM 887 N NZ . LYS B 2 108 ? 16.664 27.317 58.847 1.00 51.56 ? 108 LYS A NZ 1 -ATOM 888 N N . ILE B 2 109 ? 23.211 27.465 58.143 1.00 44.02 ? 109 ILE A N 1 -ATOM 889 C CA . ILE B 2 109 ? 23.998 27.067 56.970 1.00 45.79 ? 109 ILE A CA 1 -ATOM 890 C C . ILE B 2 109 ? 22.912 26.497 56.046 1.00 47.52 ? 109 ILE A C 1 -ATOM 891 O O . ILE B 2 109 ? 22.794 26.782 54.865 1.00 48.84 ? 109 ILE A O 1 -ATOM 892 C CB . ILE B 2 109 ? 25.090 26.003 57.151 1.00 45.29 ? 109 ILE A CB 1 -ATOM 893 C CG1 . ILE B 2 109 ? 26.332 26.069 58.014 1.00 44.19 ? 109 ILE A CG1 1 -ATOM 894 C CG2 . ILE B 2 109 ? 25.087 24.888 56.094 1.00 46.01 ? 109 ILE A CG2 1 -ATOM 895 C CD1 . ILE B 2 109 ? 27.064 24.708 58.198 1.00 43.23 ? 109 ILE A CD1 1 -ATOM 896 N N . ARG B 2 110 ? 22.148 25.665 56.678 1.00 49.72 ? 110 ARG A N 1 -ATOM 897 C CA . ARG B 2 110 ? 21.016 24.913 56.102 1.00 52.00 ? 110 ARG A CA 1 -ATOM 898 C C . ARG B 2 110 ? 19.867 24.932 57.101 1.00 52.70 ? 110 ARG A C 1 -ATOM 899 O O . ARG B 2 110 ? 19.969 24.240 58.135 1.00 53.17 ? 110 ARG A O 1 -ATOM 900 C CB . ARG B 2 110 ? 21.598 23.540 55.759 1.00 53.40 ? 110 ARG A CB 1 -ATOM 901 C CG . ARG B 2 110 ? 21.426 23.025 54.324 1.00 54.48 ? 110 ARG A CG 1 -ATOM 902 C CD . ARG B 2 110 ? 20.193 22.190 54.354 1.00 56.14 ? 110 ARG A CD 1 -ATOM 903 N NE . ARG B 2 110 ? 20.486 20.775 54.669 1.00 57.70 ? 110 ARG A NE 1 -ATOM 904 C CZ . ARG B 2 110 ? 19.614 19.892 54.096 1.00 58.77 ? 110 ARG A CZ 1 -ATOM 905 N NH1 . ARG B 2 110 ? 18.553 20.421 53.448 1.00 59.00 ? 110 ARG A NH1 1 -ATOM 906 N NH2 . ARG B 2 110 ? 19.796 18.572 54.151 1.00 59.09 ? 110 ARG A NH2 1 -ATOM 907 O OXT . ARG B 2 110 ? 18.835 25.628 56.996 1.00 53.50 ? 110 ARG A OXT 1 -HETATM 908 S S . SO4 C 3 . ? 33.925 29.342 78.553 0.75 47.72 ? 150 SO4 C S 1 -HETATM 909 O O1 . SO4 C 3 . ? 32.866 28.367 78.187 0.75 47.54 ? 150 SO4 C O1 1 -HETATM 910 O O2 . SO4 C 3 . ? 33.249 30.605 79.072 0.75 48.78 ? 150 SO4 C O2 1 -HETATM 911 O O3 . SO4 C 3 . ? 34.868 28.848 79.580 0.75 47.34 ? 150 SO4 C O3 1 -HETATM 912 O O4 . SO4 C 3 . ? 34.633 29.820 77.319 0.75 48.10 ? 150 SO4 C O4 1 -HETATM 913 O O . HOH D 4 . ? 41.519 16.192 73.900 1.00 25.96 ? 205 HOH C O 1 -HETATM 914 O O . HOH D 4 . ? 43.100 19.829 80.060 1.00 51.28 ? 235 HOH C O 1 -HETATM 915 O O . HOH D 4 . ? 40.291 24.633 77.084 1.00 42.69 ? 240 HOH C O 1 -HETATM 916 O O . HOH D 4 . ? 32.016 25.532 79.951 1.00 54.82 ? 243 HOH C O 1 -HETATM 917 O O . HOH D 4 . ? 31.653 20.347 77.531 1.00 37.78 ? 254 HOH C O 1 -HETATM 918 O O . HOH D 4 . ? 32.951 29.513 76.040 1.00 51.37 ? 257 HOH C O 1 -HETATM 919 O O . HOH D 4 . ? 31.384 31.079 77.353 1.00 47.87 ? 275 HOH C O 1 -HETATM 920 O O . HOH D 4 . ? 31.861 27.315 76.034 1.00 59.02 ? 322 HOH C O 1 -HETATM 921 O O . HOH E 4 . ? 31.105 17.268 68.720 1.00 17.30 ? 200 HOH A O 1 -HETATM 922 O O . HOH E 4 . ? 29.733 14.559 69.360 1.00 27.62 ? 201 HOH A O 1 -HETATM 923 O O . HOH E 4 . ? 42.100 13.676 62.591 1.00 42.00 ? 202 HOH A O 1 -HETATM 924 O O . HOH E 4 . ? 22.094 32.535 60.535 1.00 42.14 ? 203 HOH A O 1 -HETATM 925 O O . HOH E 4 . ? 45.039 5.756 77.341 1.00 49.17 ? 204 HOH A O 1 -HETATM 926 O O . HOH E 4 . ? 36.796 17.750 61.988 1.00 24.07 ? 206 HOH A O 1 -HETATM 927 O O . HOH E 4 . ? 37.452 15.881 67.081 1.00 20.24 ? 207 HOH A O 1 -HETATM 928 O O . HOH E 4 . ? 29.232 9.358 73.061 1.00 34.01 ? 208 HOH A O 1 -HETATM 929 O O . HOH E 4 . ? 37.749 19.967 67.272 1.00 16.03 ? 209 HOH A O 1 -HETATM 930 O O . HOH E 4 . ? 19.845 8.864 51.915 1.00 45.13 ? 210 HOH A O 1 -HETATM 931 O O . HOH E 4 . ? 30.393 16.757 51.257 1.00 32.74 ? 211 HOH A O 1 -HETATM 932 O O . HOH E 4 . ? 22.895 10.811 68.777 1.00 41.86 ? 212 HOH A O 1 -HETATM 933 O O . HOH E 4 . ? 24.344 11.328 63.449 1.00 38.40 ? 213 HOH A O 1 -HETATM 934 O O . HOH E 4 . ? 19.892 15.308 65.189 1.00 30.88 ? 214 HOH A O 1 -HETATM 935 O O . HOH E 4 . ? 33.873 24.924 54.580 1.00 47.82 ? 215 HOH A O 1 -HETATM 936 O O . HOH E 4 . ? 32.254 10.451 76.795 1.00 43.86 ? 216 HOH A O 1 -HETATM 937 O O . HOH E 4 . ? 16.061 11.580 65.626 1.00 58.14 ? 218 HOH A O 1 -HETATM 938 O O . HOH E 4 . ? 17.521 31.029 62.283 1.00 48.69 ? 219 HOH A O 1 -HETATM 939 O O . HOH E 4 . ? 35.604 24.411 57.456 1.00 31.19 ? 220 HOH A O 1 -HETATM 940 O O . HOH E 4 . ? 24.895 11.473 72.865 1.00 50.22 ? 221 HOH A O 1 -HETATM 941 O O . HOH E 4 . ? 25.654 9.755 61.906 1.00 28.26 ? 222 HOH A O 1 -HETATM 942 O O . HOH E 4 . ? 40.780 14.775 60.737 1.00 28.38 ? 223 HOH A O 1 -HETATM 943 O O . HOH E 4 . ? 41.056 22.346 73.625 1.00 23.58 ? 225 HOH A O 1 -HETATM 944 O O . HOH E 4 . ? 18.602 17.873 71.328 1.00 26.24 ? 226 HOH A O 1 -HETATM 945 O O . HOH E 4 . ? 42.620 15.085 71.470 1.00 20.25 ? 227 HOH A O 1 -HETATM 946 O O . HOH E 4 . ? 29.936 31.329 65.942 1.00 53.94 ? 228 HOH A O 1 -HETATM 947 O O . HOH E 4 . ? 39.379 26.341 63.695 1.00 34.04 ? 229 HOH A O 1 -HETATM 948 O O . HOH E 4 . ? 32.383 8.582 54.780 1.00 57.79 ? 230 HOH A O 1 -HETATM 949 O O . HOH E 4 . ? 23.871 33.070 67.857 1.00 38.60 ? 231 HOH A O 1 -HETATM 950 O O . HOH E 4 . ? 29.649 9.469 64.872 1.00 35.02 ? 232 HOH A O 1 -HETATM 951 O O . HOH E 4 . ? 38.501 13.367 60.730 1.00 26.79 ? 233 HOH A O 1 -HETATM 952 O O . HOH E 4 . ? 31.221 32.200 61.856 1.00 57.95 ? 236 HOH A O 1 -HETATM 953 O O . HOH E 4 . ? 26.726 15.447 48.389 1.00 48.80 ? 237 HOH A O 1 -HETATM 954 O O . HOH E 4 . ? 36.967 28.891 65.472 1.00 38.59 ? 238 HOH A O 1 -HETATM 955 O O . HOH E 4 . ? 19.284 11.330 48.898 1.00 48.42 ? 239 HOH A O 1 -HETATM 956 O O . HOH E 4 . ? 14.618 21.115 69.945 1.00 36.84 ? 241 HOH A O 1 -HETATM 957 O O . HOH E 4 . ? 25.287 10.203 65.954 1.00 39.17 ? 242 HOH A O 1 -HETATM 958 O O . HOH E 4 . ? 19.694 13.512 62.571 1.00 43.59 ? 245 HOH A O 1 -HETATM 959 O O . HOH E 4 . ? 33.891 4.136 76.085 1.00 43.88 ? 246 HOH A O 1 -HETATM 960 O O . HOH E 4 . ? 44.991 23.174 62.415 1.00 52.41 ? 247 HOH A O 1 -HETATM 961 O O . HOH E 4 . ? 22.145 8.024 61.061 1.00 44.96 ? 248 HOH A O 1 -HETATM 962 O O . HOH E 4 . ? 24.709 19.059 75.366 1.00 38.36 ? 249 HOH A O 1 -HETATM 963 O O . HOH E 4 . ? 15.833 27.920 61.122 1.00 42.60 ? 250 HOH A O 1 -HETATM 964 O O . HOH E 4 . ? 19.639 31.522 75.397 1.00 35.77 ? 251 HOH A O 1 -HETATM 965 O O . HOH E 4 . ? 13.717 27.614 62.420 1.00 44.49 ? 252 HOH A O 1 -HETATM 966 O O . HOH E 4 . ? 36.934 3.080 60.708 1.00 45.79 ? 253 HOH A O 1 -HETATM 967 O O . HOH E 4 . ? 27.352 12.929 46.856 1.00 32.06 ? 255 HOH A O 1 -HETATM 968 O O . HOH E 4 . ? 40.743 24.153 64.003 1.00 54.66 ? 256 HOH A O 1 -HETATM 969 O O . HOH E 4 . ? 23.228 19.455 78.798 1.00 48.36 ? 258 HOH A O 1 -HETATM 970 O O . HOH E 4 . ? 30.258 6.447 65.032 1.00 44.13 ? 259 HOH A O 1 -HETATM 971 O O . HOH E 4 . ? 17.992 16.518 53.530 1.00 39.04 ? 260 HOH A O 1 -HETATM 972 O O . HOH E 4 . ? 28.493 5.503 71.703 1.00 50.69 ? 261 HOH A O 1 -HETATM 973 O O . HOH E 4 . ? 40.019 27.057 70.187 1.00 51.11 ? 262 HOH A O 1 -HETATM 974 O O . HOH E 4 . ? 12.444 25.738 63.476 1.00 44.75 ? 263 HOH A O 1 -HETATM 975 O O . HOH E 4 . ? 38.539 26.769 66.810 1.00 35.23 ? 264 HOH A O 1 -HETATM 976 O O . HOH E 4 . ? 11.538 23.918 61.587 1.00 45.48 ? 265 HOH A O 1 -HETATM 977 O O . HOH E 4 . ? 12.042 14.070 61.762 1.00 60.09 ? 266 HOH A O 1 -HETATM 978 O O . HOH E 4 . ? 9.643 18.615 61.070 1.00 51.57 ? 267 HOH A O 1 -HETATM 979 O O . HOH E 4 . ? 30.312 12.734 45.605 1.00 48.73 ? 268 HOH A O 1 -HETATM 980 O O . HOH E 4 . ? 28.326 14.508 43.771 1.00 55.73 ? 269 HOH A O 1 -HETATM 981 O O . HOH E 4 . ? 45.810 14.385 69.092 1.00 31.79 ? 270 HOH A O 1 -HETATM 982 O O . HOH E 4 . ? 40.732 6.025 77.005 1.00 47.94 ? 271 HOH A O 1 -HETATM 983 O O . HOH E 4 . ? 6.130 19.291 66.794 1.00 46.17 ? 273 HOH A O 1 -HETATM 984 O O . HOH E 4 . ? 36.920 28.203 61.416 1.00 45.87 ? 301 HOH A O 1 -HETATM 985 O O . HOH E 4 . ? 28.431 14.392 49.740 1.00 80.53 ? 302 HOH A O 1 -HETATM 986 O O . HOH E 4 . ? 21.853 34.993 68.047 1.00 46.79 ? 303 HOH A O 1 -HETATM 987 O O . HOH E 4 . ? 27.538 24.000 52.100 1.00 51.80 ? 304 HOH A O 1 -HETATM 988 O O . HOH E 4 . ? 26.855 16.710 72.805 1.00 41.67 ? 305 HOH A O 1 -HETATM 989 O O . HOH E 4 . ? 49.234 16.463 70.022 1.00 46.36 ? 306 HOH A O 1 -HETATM 990 O O . HOH E 4 . ? 20.448 32.414 64.029 1.00 62.04 ? 307 HOH A O 1 -HETATM 991 O O . HOH E 4 . ? 29.147 31.147 62.707 1.00 57.14 ? 308 HOH A O 1 -HETATM 992 O O . HOH E 4 . ? 14.228 30.493 77.693 1.00 43.66 ? 309 HOH A O 1 -HETATM 993 O O . HOH E 4 . ? 35.167 22.952 51.596 1.00 56.44 ? 310 HOH A O 1 -HETATM 994 O O . HOH E 4 . ? 19.639 30.122 79.566 1.00 55.54 ? 312 HOH A O 1 -HETATM 995 O O . HOH E 4 . ? 22.638 30.640 71.988 1.00 49.47 ? 313 HOH A O 1 -HETATM 996 O O . HOH E 4 . ? 24.482 31.113 73.957 1.00 60.61 ? 314 HOH A O 1 -HETATM 997 O O . HOH E 4 . ? 12.709 15.495 64.503 1.00 48.26 ? 315 HOH A O 1 -HETATM 998 O O . HOH E 4 . ? 43.831 2.381 74.701 1.00 65.69 ? 317 HOH A O 1 -HETATM 999 O O . HOH E 4 . ? 17.294 30.445 77.393 1.00 71.08 ? 318 HOH A O 1 -HETATM 1000 O O . HOH E 4 . ? 18.769 16.122 73.795 1.00 87.95 ? 319 HOH A O 1 -HETATM 1001 O O . HOH E 4 . ? 14.026 26.270 71.689 1.00 41.43 ? 320 HOH A O 1 -HETATM 1002 O O . HOH E 4 . ? 49.368 15.094 72.130 1.00 71.95 ? 324 HOH A O 1 -HETATM 1003 O O . HOH E 4 . ? 19.886 8.493 57.872 1.00 55.47 ? 325 HOH A O 1 -HETATM 1004 O O . HOH E 4 . ? 42.580 11.720 64.680 1.00 81.06 ? 328 HOH A O 1 -HETATM 1005 O O . HOH E 4 . ? 29.932 27.004 55.130 1.00 50.41 ? 329 HOH A O 1 -HETATM 1006 O O . HOH E 4 . ? 20.409 28.211 54.230 1.00 80.77 ? 330 HOH A O 1 -HETATM 1007 O O . HOH E 4 . ? 38.649 18.294 50.515 1.00 79.90 ? 331 HOH A O 1 -HETATM 1008 O O . HOH E 4 . ? 14.006 13.426 67.426 1.00 47.12 ? 332 HOH A O 1 -# +A ? +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 DG 1 111 111 DG G C . n +A 1 2 DC 2 112 112 DC C C . n +B 2 1 ALA 1 1 ? ? ? A . n +B 2 2 GLN 2 2 2 GLN GLN A . n +B 2 3 VAL 3 3 3 VAL VAL A . n +B 2 4 ILE 4 4 4 ILE ILE A . n +B 2 5 ASN 5 5 5 ASN ASN A . n +B 2 6 THR 6 6 6 THR THR A . n +B 2 7 PHE 7 7 7 PHE PHE A . n +B 2 8 ASP 8 8 8 ASP ASP A . n +B 2 9 GLY 9 9 9 GLY GLY A . n +B 2 10 VAL 10 10 10 VAL VAL A . n +B 2 11 ALA 11 11 11 ALA ALA A . n +B 2 12 ASP 12 12 12 ASP ASP A . n +B 2 13 TYR 13 13 13 TYR TYR A . n +B 2 14 LEU 14 14 14 LEU LEU A . n +B 2 15 GLN 15 15 15 GLN GLN A . n +B 2 16 THR 16 16 16 THR THR A . n +B 2 17 TYR 17 17 17 TYR TYR A . n +B 2 18 HIS 18 18 18 HIS HIS A . n +B 2 19 LYS 19 19 19 LYS LYS A . n +B 2 20 LEU 20 20 20 LEU LEU A . n +B 2 21 PRO 21 21 21 PRO PRO A . n +B 2 22 ASN 22 22 22 ASN ASN A . n +B 2 23 ASP 23 23 23 ASP ASP A . n +B 2 24 TYR 24 24 24 TYR TYR A . n +B 2 25 ILE 25 25 25 ILE ILE A . n +B 2 26 THR 26 26 26 THR THR A . n +B 2 27 LYS 27 27 27 LYS LYS A . n +B 2 28 SER 28 28 28 SER SER A . n +B 2 29 GLU 29 29 29 GLU GLU A . n +B 2 30 ALA 30 30 30 ALA ALA A . n +B 2 31 GLN 31 31 31 GLN GLN A . n +B 2 32 ALA 32 32 32 ALA ALA A . n +B 2 33 LEU 33 33 33 LEU LEU A . n +B 2 34 GLY 34 34 34 GLY GLY A . n +B 2 35 TRP 35 35 35 TRP TRP A . n +B 2 36 VAL 36 36 36 VAL VAL A . n +B 2 37 ALA 37 37 37 ALA ALA A . n +B 2 38 SER 38 38 38 SER SER A . n +B 2 39 LYS 39 39 39 LYS LYS A . n +B 2 40 GLY 40 40 40 GLY GLY A . n +B 2 41 ASN 41 41 41 ASN ASN A . n +B 2 42 LEU 42 42 42 LEU LEU A . n +B 2 43 ALA 43 43 43 ALA ALA A . n +B 2 44 ASP 44 44 44 ASP ASP A . n +B 2 45 VAL 45 45 45 VAL VAL A . n +B 2 46 ALA 46 46 46 ALA ALA A . n +B 2 47 PRO 47 47 47 PRO PRO A . n +B 2 48 GLY 48 48 48 GLY GLY A . n +B 2 49 LYS 49 49 49 LYS LYS A . n +B 2 50 SER 50 50 50 SER SER A . n +B 2 51 ILE 51 51 51 ILE ILE A . n +B 2 52 GLY 52 52 52 GLY GLY A . n +B 2 53 GLY 53 53 53 GLY GLY A . n +B 2 54 ASP 54 54 54 ASP ASP A . n +B 2 55 ILE 55 55 55 ILE ILE A . n +B 2 56 PHE 56 56 56 PHE PHE A . n +B 2 57 SER 57 57 57 SER SER A . n +B 2 58 ASN 58 58 58 ASN ASN A . n +B 2 59 ARG 59 59 59 ARG ARG A . n +B 2 60 GLU 60 60 60 GLU GLU A . n +B 2 61 GLY 61 61 61 GLY GLY A . n +B 2 62 LYS 62 62 62 LYS LYS A . n +B 2 63 LEU 63 63 63 LEU LEU A . n +B 2 64 PRO 64 64 64 PRO PRO A . n +B 2 65 GLY 65 65 65 GLY GLY A . n +B 2 66 LYS 66 66 66 LYS LYS A . n +B 2 67 SER 67 67 67 SER SER A . n +B 2 68 GLY 68 68 68 GLY GLY A . n +B 2 69 ARG 69 69 69 ARG ARG A . n +B 2 70 THR 70 70 70 THR THR A . n +B 2 71 TRP 71 71 71 TRP TRP A . n +B 2 72 ARG 72 72 72 ARG ARG A . n +B 2 73 GLU 73 73 73 GLU GLU A . n +B 2 74 ALA 74 74 74 ALA ALA A . n +B 2 75 ASP 75 75 75 ASP ASP A . n +B 2 76 ILE 76 76 76 ILE ILE A . n +B 2 77 ASN 77 77 77 ASN ASN A . n +B 2 78 TYR 78 78 78 TYR TYR A . n +B 2 79 THR 79 79 79 THR THR A . n +B 2 80 SER 80 80 80 SER SER A . n +B 2 81 GLY 81 81 81 GLY GLY A . n +B 2 82 PHE 82 82 82 PHE PHE A . n +B 2 83 ARG 83 83 83 ARG ARG A . n +B 2 84 ASN 84 84 84 ASN ASN A . n +B 2 85 SER 85 85 85 SER SER A . n +B 2 86 ASP 86 86 86 ASP ASP A . n +B 2 87 ARG 87 87 87 ARG ARG A . n +B 2 88 ILE 88 88 88 ILE ILE A . n +B 2 89 LEU 89 89 89 LEU LEU A . n +B 2 90 TYR 90 90 90 TYR TYR A . n +B 2 91 SER 91 91 91 SER SER A . n +B 2 92 SER 92 92 92 SER SER A . n +B 2 93 ASP 93 93 93 ASP ASP A . n +B 2 94 TRP 94 94 94 TRP TRP A . n +B 2 95 LEU 95 95 95 LEU LEU A . n +B 2 96 ILE 96 96 96 ILE ILE A . n +B 2 97 TYR 97 97 97 TYR TYR A . n +B 2 98 LYS 98 98 98 LYS LYS A . n +B 2 99 THR 99 99 99 THR THR A . n +B 2 100 THR 100 100 100 THR THR A . n +B 2 101 ASP 101 101 101 ASP ASP A . n +B 2 102 HIS 102 102 102 HIS HIS A . n +B 2 103 TYR 103 103 103 TYR TYR A . n +B 2 104 GLN 104 104 104 GLN GLN A . n +B 2 105 THR 105 105 105 THR THR A . n +B 2 106 PHE 106 106 106 PHE PHE A . n +B 2 107 THR 107 107 107 THR THR A . n +B 2 108 LYS 108 108 108 LYS LYS A . n +B 2 109 ILE 109 109 109 ILE ILE A . n +B 2 110 ARG 110 110 110 ARG ARG A . n +# diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index 1da6ff97..23ac8302 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -12,15 +12,20 @@ resolve_author_to_label_chain_id, ) +_TEST_DATA_DIR = Path(__file__).parent + class TestTemplatePreprocessor: def test_template_has_author_chain_id(self): - """ + """Verify author->label chain ID resolution for 1RNB. + https://github.com/aqlaboratory/openfold-3/issues/101 + In 1RNB, author chain "A" is label chain "B" (the protein barnase). + The ColabFold alignment reports "1rnb_A" which must be resolved to + label chain "B" before the sequence can be looked up. """ - - alignment_file = Path(__file__).parent / "colabfold_template.m8" + alignment_file = _TEST_DATA_DIR / "colabfold_template.m8" query_seq_str = "AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR" templates = parse_template_alignment( aln_path=Path(alignment_file), @@ -32,8 +37,7 @@ def test_template_has_author_chain_id(self): template = templates[16] assert template.chain_id == "A" and template.entry_id == "1rnb" - template_structure_file = Path(__file__).parent / f"{template.entry_id}.cif" - + template_structure_file = _TEST_DATA_DIR / f"{template.entry_id}.cif" cif_file = _load_ciffile(template_structure_file) chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) @@ -44,6 +48,9 @@ def test_template_has_author_chain_id(self): chain_id_seq_map=chain_id_seq_map, ) + # Author "A" -> label "B" (the protein chain) + assert label_chain_id == "B" + template_sequence = chain_id_seq_map.get(label_chain_id) parser = A3mParser(max_sequences=None) diff --git a/openfold3/tests/core/data/tools/test_colabfold_msa_server.py b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py new file mode 100644 index 00000000..bb154996 --- /dev/null +++ b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py @@ -0,0 +1,99 @@ +import pandas as pd +import pytest + +from openfold3.core.data.tools.colabfold_msa_server import ( + fetch_author_to_label_chain_ids, + remap_colabfold_template_chain_ids, +) + + +def _make_m8_dataframe(template_ids: list[str], m_index: int = 101) -> pd.DataFrame: + """Build a minimal m8-format DataFrame for testing.""" + n = len(template_ids) + return pd.DataFrame( + { + 0: [m_index] * n, + 1: template_ids, + 2: [0.98] * n, + 3: [100] * n, + 4: [1] * n, + 5: [0] * n, + 6: [1] * n, + 7: [100] * n, + 8: [1] * n, + 9: [100] * n, + 10: [1e-10] * n, + 11: [100] * n, + 12: ["100M"] * n, + } + ) + + +class TestFetchAuthorToLabelChainIds: + """Tests for fetch_author_to_label_chain_ids (hits real RCSB API).""" + + def test_1rnb_author_a_maps_to_label_b(self): + """1RNB: author chain A (protein) -> label chain B.""" + result = fetch_author_to_label_chain_ids({"1rnb"}) + + assert "1rnb" in result + a2l = result["1rnb"] + assert a2l["A"] == ["B"] + assert a2l["C"] == ["A"] + + def test_identity_mapping(self): + """4PQX: author chain IDs match label chain IDs.""" + result = fetch_author_to_label_chain_ids({"4pqx"}) + + assert "4pqx" in result + assert result["4pqx"]["A"] == ["A"] + + def test_batch_query(self): + """Multiple PDB IDs are fetched in a single request.""" + result = fetch_author_to_label_chain_ids({"1rnb", "4pqx"}) + + assert "1rnb" in result + assert "4pqx" in result + + def test_empty_set(self): + """Empty input returns empty dict without API call.""" + assert fetch_author_to_label_chain_ids(set()) == {} + + +class TestRemapColabfoldTemplateChainIds: + """Tests for remap_colabfold_template_chain_ids.""" + + def test_remap_author_to_label(self): + """1rnb_A (author) should be remapped to 1rnb_B (label).""" + result = remap_colabfold_template_chain_ids( + template_alignments=_make_m8_dataframe(["1rnb_A", "4pqx_A"]), + m_with_templates={101}, + rep_ids=["rep1"], + rep_id_to_m={"rep1": 101}, + ) + + assert "rep1" in result + remapped_ids = result["rep1"][1].tolist() + assert remapped_ids[0] == "1rnb_B" + assert remapped_ids[1] == "4pqx_A" + + def test_unknown_author_chain_raises(self): + """When the author chain ID isn't in the API response, raise.""" + with pytest.raises(RuntimeError, match="Author chain Z not found in 1rnb"): + remap_colabfold_template_chain_ids( + template_alignments=_make_m8_dataframe(["1rnb_Z"]), + m_with_templates={101}, + rep_ids=["rep1"], + rep_id_to_m={"rep1": 101}, + ) + + def test_skips_rep_without_templates(self): + """Rep IDs not in m_with_templates should be skipped.""" + result = remap_colabfold_template_chain_ids( + template_alignments=_make_m8_dataframe(["1rnb_A"]), + m_with_templates={999}, + rep_ids=["rep1"], + rep_id_to_m={"rep1": 101}, + ) + + assert len(result) == 0 From 6f7d487394a1692f63861ab61f49c3c2c915c8ef Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 18 Mar 2026 16:50:49 +0000 Subject: [PATCH 09/19] fix the test_colabfold_msa --- openfold3/tests/test_colabfold_msa.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/openfold3/tests/test_colabfold_msa.py b/openfold3/tests/test_colabfold_msa.py index 2b607854..f01f4d43 100644 --- a/openfold3/tests/test_colabfold_msa.py +++ b/openfold3/tests/test_colabfold_msa.py @@ -94,6 +94,11 @@ def test_complex_id_same_on_permutation_of_sequences(self): assert ComplexGroup(order1).rep_id == ComplexGroup(order2).rep_id +def _identity_chain_map(pdb_ids): + """Return identity author->label mapping for fake PDB IDs in tests.""" + return {pid: {"A": ["A"], "B": ["B"], "C": ["C"]} for pid in pdb_ids} + + class TestColabFoldQueryRunner: def _construct_monomer_query(self, sequence): return InferenceQuerySet.model_validate( @@ -145,10 +150,15 @@ def _make_empty_template_file(path: Path): # Create an empty file (0 bytes) (raw_main_dir / "pdb70.m8").touch() + @patch( + "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", + side_effect=_identity_chain_map, + ) @patch("openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server") def test_runner_on_multimer_example( self, mock_query, + _mock_chain_map, tmp_path, multimer_query_set, multimer_sequences, @@ -180,6 +190,10 @@ def test_runner_on_multimer_example( assert (expected_unpaired_dir / f).exists() assert (expected_paired_dir / f).exists() + @patch( + "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", + side_effect=_identity_chain_map, + ) @patch( "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server", side_effect=_construct_dummy_a3m, @@ -190,6 +204,7 @@ def test_runner_on_multimer_example( def test_msa_generation_on_multiple_queries_with_same_name( self, mock_query, + _mock_chain_map, tmp_path, msa_file_format, ): @@ -259,6 +274,10 @@ def test_augment_main_msa_with_query_sequence( f"Unexpected MSA path in augmented query set: {paths_in_augmented[0]}" ) + @patch( + "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", + side_effect=_identity_chain_map, + ) @patch( "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server", side_effect=_construct_dummy_a3m, @@ -269,6 +288,7 @@ def test_augment_main_msa_with_query_sequence( def test_features_on_multiple_queries_with_same_name( self, mock_query, + _mock_chain_map, tmp_path, msa_file_format, ): From 126bccac309f5a5157802ae3f2c5d654e23b09b1 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 18 Mar 2026 16:55:03 +0000 Subject: [PATCH 10/19] fix: TEST_DIR location --- .../core/data/io/sequence/template/test_template_parsers.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/openfold3/tests/core/data/io/sequence/template/test_template_parsers.py b/openfold3/tests/core/data/io/sequence/template/test_template_parsers.py index 88ae2567..88b3969f 100644 --- a/openfold3/tests/core/data/io/sequence/template/test_template_parsers.py +++ b/openfold3/tests/core/data/io/sequence/template/test_template_parsers.py @@ -18,6 +18,7 @@ import pandas as pd import pytest +import openfold3 from openfold3.core.data.io.sequence.template import ( A3mParser, M8Parser, @@ -25,7 +26,9 @@ TemplateData, ) -TEST_DIR = Path(__file__).parent / "test_data" / "template_alignments" +TEST_DIR = ( + Path(openfold3.__file__).parent / "tests" / "test_data" / "template_alignments" +) QUERY_SEQUENCE = """ MLNSFKLSLQYILPKLWLTRLAGWGASKRAGWLTKLVIDLFVKYYKVDMKEAQKPDTASYRTFNEFFVRPLRDEVRPIDTDPNVLV From 11420df802279e79ea84ecfee115e4725728aa31 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:33:46 +0000 Subject: [PATCH 11/19] mutualize RSCB API calls and add tests --- .../core/data/primitives/caches/filtering.py | 79 +-------- openfold3/core/data/tools/rscb.py | 163 ++++++++++++++++++ openfold3/tests/core/data/tools/test_rscb.py | 61 +++++++ 3 files changed, 225 insertions(+), 78 deletions(-) create mode 100644 openfold3/core/data/tools/rscb.py create mode 100644 openfold3/tests/core/data/tools/test_rscb.py diff --git a/openfold3/core/data/primitives/caches/filtering.py b/openfold3/core/data/primitives/caches/filtering.py index 268cffbc..a1aabb24 100644 --- a/openfold3/core/data/primitives/caches/filtering.py +++ b/openfold3/core/data/primitives/caches/filtering.py @@ -27,7 +27,6 @@ from pathlib import Path from typing import NamedTuple -import requests from tqdm import tqdm from openfold3.core.data.io.dataset_cache import read_datacache @@ -60,6 +59,7 @@ LIGAND_EXCLUSION_LIST, ) from openfold3.core.data.resources.residues import MoleculeType +from openfold3.core.data.tools.rscb import get_model_ranking_fit logger = logging.getLogger(__name__) @@ -855,83 +855,6 @@ def set_nan_fallback_conformer_flag( return None -# TODO: Do this in preprocessing instead to avoid it going out-of-sync with the data? -def get_model_ranking_fit(pdb_id): - """Fetches the model ranking fit entries for all ligands of a single PDB-ID. - - Uses the PDB GraphQL API to fetch the model ranking fit values for all ligands in a - single PDB entry. Note that this function will always fetch from the newest version - of the PDB and can therefore occasionally give incorrect results for old datasets - whose structures have been updated since. - """ - url = "https://data.rcsb.org/graphql" # RCSB PDB's GraphQL API endpoint - - query = """ - query GetRankingFit($pdb_id: String!) { - entry(entry_id: $pdb_id) { - nonpolymer_entities { - nonpolymer_entity_instances { - rcsb_id - rcsb_nonpolymer_instance_validation_score { - ranking_model_fit - } - } - } - } - } - """ - - # Prepare the request with the pdb_id as a variable - variables = {"pdb_id": pdb_id} - - # Make the request to the GraphQL endpoint using the variables - response = requests.post(url, json={"query": query, "variables": variables}) - - # Check if the request was successful - if response.status_code == 200: - try: - # Parse the JSON response - data = response.json() - - # Safely navigate through data - entry_data = data.get("data", {}).get("entry", {}) - if not entry_data: - return {} - - extracted_data = {} - - # Check for nonpolymer_entities - nonpolymer_entities = entry_data.get("nonpolymer_entities", []) - - if nonpolymer_entities: - for entity in nonpolymer_entities: - for instance in entity.get("nonpolymer_entity_instances", []): - rcsb_id = instance.get("rcsb_id") - validation_score = instance.get( - "rcsb_nonpolymer_instance_validation_score" - ) - - if ( - validation_score - and isinstance(validation_score, list) - and validation_score[0] - ): - ranking_model_fit = validation_score[0].get( - "ranking_model_fit" - ) - if ranking_model_fit is not None: - extracted_data[rcsb_id] = ranking_model_fit - - return extracted_data - - except (KeyError, TypeError, ValueError) as e: - print(f"Error processing response for {pdb_id}: {e}") - return {} - else: - print(f"Request failed with status code {response.status_code}") - return {} - - def assign_ligand_model_fits( structure_cache: ValidationDatasetCache, num_threads: int = 3 ) -> None: diff --git a/openfold3/core/data/tools/rscb.py b/openfold3/core/data/tools/rscb.py new file mode 100644 index 00000000..75a2b601 --- /dev/null +++ b/openfold3/core/data/tools/rscb.py @@ -0,0 +1,163 @@ +# Copyright 2026 AlQuraishi Laboratory +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import logging + +import requests + +logger = logging.getLogger(__name__) + +_RCSB_GRAPHQL_URL = "https://data.rcsb.org/graphql" + +_CHAIN_MAPPING_QUERY = """ +query($ids: [String!]!) { + entries(entry_ids: $ids) { + rcsb_id + polymer_entities { + rcsb_polymer_entity_container_identifiers { + asym_ids + auth_asym_ids + } + } + } +} +""" + + +def fetch_label_to_author_chain_ids( + pdb_ids: set[str], +) -> dict[str, dict[str, str]]: + """Fetch label-to-author chain ID mappings from the RCSB PDB GraphQL API. + + Makes a single batched request for all PDB IDs and returns a nested dict + mapping ``entry_id`` → ``label_asym_id`` → ``author_chain_id``. + + Args: + pdb_ids: Set of PDB entry IDs (e.g. ``{"4pqx", "1rnb"}``). + + Returns: + Nested dict: ``entry_id`` (lower-case) → ``label_asym_id`` → + ``author_chain_id``. + + Raises: + RuntimeError: If the RCSB API request fails. + """ + if not pdb_ids: + return {} + + try: + resp = requests.post( + _RCSB_GRAPHQL_URL, + json={ + "query": _CHAIN_MAPPING_QUERY, + "variables": {"ids": sorted(pdb_ids)}, + }, + timeout=30, + ) + resp.raise_for_status() + except Exception as e: + raise RuntimeError( + f"Failed to fetch chain ID mappings from RCSB for " + f"{len(pdb_ids)} entries. Cannot proceed without chain ID " + f"re-mapping." + ) from e + + data = resp.json().get("data", {}) + entries = data.get("entries") or [] + + result: dict[str, dict[str, str]] = {} + for entry in entries: + entry_id = entry["rcsb_id"].lower() + label_to_author: dict[str, str] = {} + for entity in entry.get("polymer_entities") or []: + ids = entity["rcsb_polymer_entity_container_identifiers"] + for asym_id, auth_id in zip( + ids["asym_ids"], ids["auth_asym_ids"], strict=True + ): + label_to_author[asym_id] = auth_id + result[entry_id] = label_to_author + + return result + + +_MODEL_RANKING_FIT_QUERY = """ +query GetRankingFit($pdb_id: String!) { + entry(entry_id: $pdb_id) { + nonpolymer_entities { + nonpolymer_entity_instances { + rcsb_id + rcsb_nonpolymer_instance_validation_score { + ranking_model_fit + } + } + } + } +} +""" + + +# TODO: Do this in preprocessing instead to avoid it going out-of-sync with the data? +def get_model_ranking_fit(pdb_id: str) -> dict[str, float]: + """Fetch model ranking fit entries for all ligands of a single PDB entry. + + Uses the RCSB PDB GraphQL API to fetch the model ranking fit values for + all ligands in a single PDB entry. Note that this function will always + fetch from the newest version of the PDB and can therefore occasionally + give incorrect results for old datasets whose structures have been updated + since. + + Args: + pdb_id: PDB entry ID (e.g. ``"4pqx"``). + + Returns: + Dictionary mapping ``rcsb_id`` (e.g. ``"4PQX.C"``) to its + ``ranking_model_fit`` score. Returns an empty dict on failure. + """ + response = requests.post( + _RCSB_GRAPHQL_URL, + json={"query": _MODEL_RANKING_FIT_QUERY, "variables": {"pdb_id": pdb_id}}, + timeout=30, + ) + + if response.status_code != 200: + logger.warning("RCSB request failed with status code %d", response.status_code) + return {} + + try: + data = response.json() + entry_data = data.get("data", {}).get("entry", {}) + if not entry_data: + return {} + + extracted_data: dict[str, float] = {} + for entity in entry_data.get("nonpolymer_entities") or []: + for instance in entity.get("nonpolymer_entity_instances") or []: + rcsb_id = instance.get("rcsb_id") + validation_score = instance.get( + "rcsb_nonpolymer_instance_validation_score" + ) + if ( + validation_score + and isinstance(validation_score, list) + and validation_score[0] + ): + ranking_model_fit = validation_score[0].get("ranking_model_fit") + if ranking_model_fit is not None: + extracted_data[rcsb_id] = ranking_model_fit + + return extracted_data + + except (KeyError, TypeError, ValueError) as e: + logger.warning("Error processing response for %s: %s", pdb_id, e) + return {} diff --git a/openfold3/tests/core/data/tools/test_rscb.py b/openfold3/tests/core/data/tools/test_rscb.py new file mode 100644 index 00000000..11db441c --- /dev/null +++ b/openfold3/tests/core/data/tools/test_rscb.py @@ -0,0 +1,61 @@ +from openfold3.core.data.tools.rscb import ( + fetch_label_to_author_chain_ids, + get_model_ranking_fit, +) + + +class TestFetchLabelToAuthorChainIds: + """Tests for fetch_label_to_author_chain_ids (hits real RCSB API).""" + + def test_1rnb_label_to_author(self): + """1RNB: label chain B -> author chain A (protein).""" + result = fetch_label_to_author_chain_ids({"1rnb"}) + + assert "1rnb" in result + l2a = result["1rnb"] + assert l2a["B"] == "A" + assert l2a["A"] == "C" + + def test_identity_mapping(self): + """4PQX: label chain IDs match author chain IDs.""" + result = fetch_label_to_author_chain_ids({"4pqx"}) + + assert "4pqx" in result + assert result["4pqx"]["A"] == "A" + + def test_batch_query(self): + """Multiple PDB IDs are fetched in a single request.""" + result = fetch_label_to_author_chain_ids({"1rnb", "4pqx"}) + + assert "1rnb" in result + assert "4pqx" in result + + def test_empty_set(self): + """Empty input returns empty dict without API call.""" + assert fetch_label_to_author_chain_ids(set()) == {} + + +class TestGetModelRankingFit: + """Tests for get_model_ranking_fit (hits real RCSB API).""" + + def test_entry_with_ligands(self): + """4PQX has ligands with ranking_model_fit scores.""" + result = get_model_ranking_fit("4pqx") + + assert isinstance(result, dict) + assert len(result) > 0 + for rcsb_id, score in result.items(): + assert rcsb_id.startswith("4PQX.") + assert isinstance(score, (int, float)) + + def test_entry_without_ligands(self): + """1RNB (protein-only) returns empty dict.""" + result = get_model_ranking_fit("1rnb") + + assert result == {} + + def test_nonexistent_entry(self): + """Invalid PDB ID returns empty dict without raising.""" + result = get_model_ranking_fit("0000") + + assert result == {} From 65c292f5564cb9e3507cdf938b0f7b41a4ae7428 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:37:58 +0000 Subject: [PATCH 12/19] use the new rscb.py module in colabfold_msa_server --- .../core/data/tools/colabfold_msa_server.py | 88 +++---------------- 1 file changed, 10 insertions(+), 78 deletions(-) diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index 3f8e5a00..d3ebca7e 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -37,7 +37,11 @@ from openfold3.core.config import config_utils from openfold3.core.data.io.sequence.msa import parse_a3m from openfold3.core.data.primitives.sequence.hash import get_sequence_hash +from openfold3.core.data.primitives.structure.metadata import ( + get_author_to_label_chain_ids, +) from openfold3.core.data.resources.residues import MoleculeType +from openfold3.core.data.tools.rscb import fetch_label_to_author_chain_ids from openfold3.projects.of3_all_atom.config.inference_query_format import ( InferenceQuerySet, ) @@ -642,82 +646,6 @@ def save_colabfold_mappings( ) -_RCSB_GRAPHQL_URL = "https://data.rcsb.org/graphql" - -_CHAIN_MAPPING_QUERY = """ -query($ids: [String!]!) { - entries(entry_ids: $ids) { - rcsb_id - polymer_entities { - rcsb_polymer_entity_container_identifiers { - asym_ids - auth_asym_ids - } - } - } -} -""" - - -def fetch_author_to_label_chain_ids( - pdb_ids: set[str], -) -> dict[str, dict[str, list[str]]]: - """Fetch author-to-label chain ID mappings from the RCSB PDB GraphQL API. - - Makes a single batched request for all PDB IDs and returns a nested dict - mapping ``entry_id`` → ``author_chain_id`` → ``[label_asym_ids]``. - - Args: - pdb_ids: Set of PDB entry IDs (e.g. ``{"4pqx", "1rnb"}``). - - Returns: - Nested dict: ``entry_id`` (lower-case) → ``author_chain_id`` → - sorted list of ``label_asym_ids``. - - Raises: - RuntimeError: If the RCSB API request fails. - """ - if not pdb_ids: - return {} - - try: - resp = requests.post( - _RCSB_GRAPHQL_URL, - json={ - "query": _CHAIN_MAPPING_QUERY, - "variables": {"ids": sorted(pdb_ids)}, - }, - timeout=30, - ) - resp.raise_for_status() - except Exception as e: - raise RuntimeError( - f"Failed to fetch chain ID mappings from RCSB for " - f"{len(pdb_ids)} entries. Cannot proceed without chain ID " - f"re-mapping." - ) from e - - data = resp.json().get("data", {}) - entries = data.get("entries") or [] - - result: dict[str, dict[str, list[str]]] = {} - for entry in entries: - entry_id = entry["rcsb_id"].lower() - author_to_labels: dict[str, list[str]] = {} - for entity in entry.get("polymer_entities") or []: - ids = entity["rcsb_polymer_entity_container_identifiers"] - for asym_id, auth_id in zip( - ids["asym_ids"], ids["auth_asym_ids"], strict=True - ): - author_to_labels.setdefault(auth_id, []).append(asym_id) - # Sort label lists for determinism - for labels in author_to_labels.values(): - labels.sort() - result[entry_id] = author_to_labels - - return result - - def remap_colabfold_template_chain_ids( template_alignments: pd.DataFrame, m_with_templates: set[int], @@ -752,8 +680,12 @@ def remap_colabfold_template_chain_ids( per_rep[rep_id] = top_n unique_pdb_ids.update(top_n[1].str.split("_").str[0]) - # Fetch author->label mappings in one API call - author_to_label_maps = fetch_author_to_label_chain_ids(unique_pdb_ids) + # Fetch label->author mappings in one API call, then invert + label_to_author_maps = fetch_label_to_author_chain_ids(unique_pdb_ids) + author_to_label_maps = { + entry_id: get_author_to_label_chain_ids(l2a) + for entry_id, l2a in label_to_author_maps.items() + } # Remap chain IDs for top_n in per_rep.values(): From fbc389a9ce9bbecd0d1e5a55db78fceb067f34a9 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:41:30 +0000 Subject: [PATCH 13/19] migrate all testst to test_colabfold_msa_server --- .../data/tools/test_colabfold_msa_server.py | 480 +++++++++++++++++- openfold3/tests/test_colabfold_msa.py | 461 ----------------- 2 files changed, 452 insertions(+), 489 deletions(-) delete mode 100644 openfold3/tests/test_colabfold_msa.py diff --git a/openfold3/tests/core/data/tools/test_colabfold_msa_server.py b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py index bb154996..e3a8419e 100644 --- a/openfold3/tests/core/data/tools/test_colabfold_msa_server.py +++ b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py @@ -1,10 +1,70 @@ +# Copyright 2026 AlQuraishi Laboratory +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Tests for the ColabFold MSA server module.""" + +import json +import textwrap +from pathlib import Path +from unittest.mock import patch + import pandas as pd import pytest +from openfold3.core.data.framework.data_module import DataModule, DataModuleConfig +from openfold3.core.data.pipelines.preprocessing.template import ( + TemplatePreprocessorSettings, +) from openfold3.core.data.tools.colabfold_msa_server import ( - fetch_author_to_label_chain_ids, + ColabFoldQueryRunner, + ComplexGroup, + MsaComputationSettings, + augment_main_msa_with_query_sequence, + collect_colabfold_msa_data, + get_sequence_hash, + preprocess_colabfold_msas, remap_colabfold_template_chain_ids, ) +from openfold3.projects.of3_all_atom.config.dataset_config_components import MSASettings +from openfold3.projects.of3_all_atom.config.dataset_configs import ( + InferenceDatasetSpec, + InferenceJobConfig, +) +from openfold3.projects.of3_all_atom.config.inference_query_format import ( + InferenceQuerySet, +) + +_MOCK_FETCH_TARGET = ( + "openfold3.core.data.tools.colabfold_msa_server.fetch_label_to_author_chain_ids" +) +_MOCK_QUERY_TARGET = ( + "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server" +) + +# Realistic label->author mappings for test PDB entries. +# 1RNB: label B -> author A (protein), label A -> author C (DNA) +# 4PQX: identity mapping +_MOCK_LABEL_TO_AUTHOR = { + "1rnb": {"A": "C", "B": "A"}, + "4pqx": {"A": "A"}, + "test": {"A": "A", "B": "B", "C": "C"}, +} + + +def _mock_fetch_label_to_author(pdb_ids): + """Return mock label->author mappings for known test PDB IDs.""" + return {pid: _MOCK_LABEL_TO_AUTHOR.get(pid, {}) for pid in pdb_ids} def _make_m8_dataframe(template_ids: list[str], m_index: int = 101) -> pd.DataFrame: @@ -29,41 +89,60 @@ def _make_m8_dataframe(template_ids: list[str], m_index: int = 101) -> pd.DataFr ) -class TestFetchAuthorToLabelChainIds: - """Tests for fetch_author_to_label_chain_ids (hits real RCSB API).""" - - def test_1rnb_author_a_maps_to_label_b(self): - """1RNB: author chain A (protein) -> label chain B.""" - result = fetch_author_to_label_chain_ids({"1rnb"}) +@pytest.fixture +def multimer_query_set(): + return InferenceQuerySet.model_validate( + { + "queries": { + "query1": { + "chains": [ + { + "molecule_type": "protein", + "chain_ids": ["A", "C"], + "sequence": "SHORTDUMMYSEQ", + }, + { + "molecule_type": "protein", + "chain_ids": ["B", "D"], + "sequence": "LONGERDUMMYSEQUENCE", + }, + ] + } + } + } + ) - assert "1rnb" in result - a2l = result["1rnb"] - assert a2l["A"] == ["B"] - assert a2l["C"] == ["A"] - def test_identity_mapping(self): - """4PQX: author chain IDs match label chain IDs.""" - result = fetch_author_to_label_chain_ids({"4pqx"}) +@pytest.fixture +def multimer_sequences(multimer_query_set): + return [c.sequence for c in multimer_query_set.queries["query1"].chains] - assert "4pqx" in result - assert result["4pqx"]["A"] == ["A"] - def test_batch_query(self): - """Multiple PDB IDs are fetched in a single request.""" - result = fetch_author_to_label_chain_ids({"1rnb", "4pqx"}) +class TestColabfoldMapping: + def test_colabfold_mapping_on_multimer_query( + self, multimer_query_set, multimer_sequences + ): + """Test that colabfold mapper contents for a multimer query.""" + mapper = collect_colabfold_msa_data(inference_query_set=multimer_query_set) + assert len(mapper.rep_id_to_seq) == 2, "Expected 2 unique sequences" - assert "1rnb" in result - assert "4pqx" in result + expected_sequences = multimer_sequences + complex_group = mapper.complex_id_to_complex_group.values() + assert set(*complex_group) == set(expected_sequences), ( + "Expected complex group sequences to match the query chains" + ) - def test_empty_set(self): - """Empty input returns empty dict without API call.""" - assert fetch_author_to_label_chain_ids(set()) == {} + def test_complex_id_same_on_permutation_of_sequences(self): + order1 = ["AAAA", "BBBB"] + order2 = ["BBBB", "AAAA"] + assert ComplexGroup(order1).rep_id == ComplexGroup(order2).rep_id class TestRemapColabfoldTemplateChainIds: - """Tests for remap_colabfold_template_chain_ids.""" + """Tests for remap_colabfold_template_chain_ids (RCSB calls mocked).""" - def test_remap_author_to_label(self): + @patch(_MOCK_FETCH_TARGET, side_effect=_mock_fetch_label_to_author) + def test_remap_author_to_label(self, _mock_fetch): """1rnb_A (author) should be remapped to 1rnb_B (label).""" result = remap_colabfold_template_chain_ids( template_alignments=_make_m8_dataframe(["1rnb_A", "4pqx_A"]), @@ -77,7 +156,8 @@ def test_remap_author_to_label(self): assert remapped_ids[0] == "1rnb_B" assert remapped_ids[1] == "4pqx_A" - def test_unknown_author_chain_raises(self): + @patch(_MOCK_FETCH_TARGET, side_effect=_mock_fetch_label_to_author) + def test_unknown_author_chain_raises(self, _mock_fetch): """When the author chain ID isn't in the API response, raise.""" with pytest.raises(RuntimeError, match="Author chain Z not found in 1rnb"): remap_colabfold_template_chain_ids( @@ -88,7 +168,7 @@ def test_unknown_author_chain_raises(self): ) def test_skips_rep_without_templates(self): - """Rep IDs not in m_with_templates should be skipped.""" + """Rep IDs not in m_with_templates should be skipped (no fetch needed).""" result = remap_colabfold_template_chain_ids( template_alignments=_make_m8_dataframe(["1rnb_A"]), m_with_templates={999}, @@ -97,3 +177,347 @@ def test_skips_rep_without_templates(self): ) assert len(result) == 0 + + +class TestColabFoldQueryRunner: + def _construct_monomer_query(self, sequence): + return InferenceQuerySet.model_validate( + { + "queries": { + "query1": { + "chains": [ + { + "molecule_type": "protein", + "chain_ids": ["A"], + "sequence": sequence, + } + ] + } + } + } + ) + + @staticmethod + def _construct_dummy_a3m(seqs, **unused_kwargs): + result = [ + textwrap.dedent( + f""" + >101 + {seq} + >seq2 + {"A" * len(seq)} + >seq3 + {"B" * len(seq)} + """ + ) + for seq in seqs + ] + return result + + @staticmethod + def _make_dummy_template_file(path: Path): + raw_main_dir = path / "raw" / "main" + raw_main_dir.mkdir(parents=True, exist_ok=True) + pd.DataFrame( + {0: [101, 101, 102], 1: ["test_A", "test_B", "test_C"], 2: [0, 1, 2]} + ).to_csv(raw_main_dir / "pdb70.m8", header=False, index=False, sep="\t") + + @staticmethod + def _make_empty_template_file(path: Path): + """Create an empty pdb70.m8 file to simulate ColabFold empty templates.""" + raw_main_dir = path / "raw" / "main" + raw_main_dir.mkdir(parents=True, exist_ok=True) + # Create an empty file (0 bytes) + (raw_main_dir / "pdb70.m8").touch() + + @patch(_MOCK_FETCH_TARGET, side_effect=_mock_fetch_label_to_author) + @patch(_MOCK_QUERY_TARGET) + def test_runner_on_multimer_example( + self, + mock_query, + _mock_chain_map, + tmp_path, + multimer_query_set, + multimer_sequences, + ): + # dummy a3m output + mock_query.return_value = [">seq1\nAAA\n", ">seq2\nBBBBB\n"] + self._make_dummy_template_file(tmp_path) + + mapper = collect_colabfold_msa_data(multimer_query_set) + runner = ColabFoldQueryRunner( + colabfold_mapper=mapper, + output_directory=tmp_path, + msa_file_format="npz", + user_agent="test-agent", + host_url="https://dummy.url", + ) + + runner.query_format_main() + runner.query_format_paired() + expected_unpaired_dir = tmp_path / "main" + assert expected_unpaired_dir.exists() + + multimer_complex_group = ComplexGroup(multimer_sequences) + expected_paired_dir = tmp_path / f"paired/{multimer_complex_group.rep_id}" + assert expected_paired_dir.exists() + + expected_files = [f"{get_sequence_hash(s)}.npz" for s in multimer_sequences] + for f in expected_files: + assert (expected_unpaired_dir / f).exists() + assert (expected_paired_dir / f).exists() + + @patch(_MOCK_FETCH_TARGET, side_effect=_mock_fetch_label_to_author) + @patch(_MOCK_QUERY_TARGET, side_effect=_construct_dummy_a3m) + @pytest.mark.parametrize( + "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"format={fmt}" + ) + def test_msa_generation_on_multiple_queries_with_same_name( + self, + mock_query, + _mock_chain_map, + tmp_path, + msa_file_format, + ): + test_sequences = ["TEST", "LONGERTEST"] + + # dummy tsv output + self._make_dummy_template_file(tmp_path) + + # run a separate query with the same name for each test sequence + for sequence in test_sequences: + query = self._construct_monomer_query(sequence) + mapper = collect_colabfold_msa_data(query) + runner = ColabFoldQueryRunner( + colabfold_mapper=mapper, + output_directory=tmp_path, + msa_file_format=msa_file_format, + user_agent="test-agent", + host_url="https://dummy.url", + ) + runner.query_format_main() + + match msa_file_format: + case "a3m": + expected_files = [ + f"{get_sequence_hash(s)}/colabfold_main.a3m" for s in test_sequences + ] + case "npz": + expected_files = [f"{get_sequence_hash(s)}.npz" for s in test_sequences] + + for f in expected_files: + assert (tmp_path / "main" / f).exists(), ( + f"Expected file {f} not found in main directory" + ) + + @pytest.mark.parametrize( + "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"format={fmt}" + ) + def test_augment_main_msa_with_query_sequence( + self, + tmp_path, + msa_file_format, + ): + sequence = "TEST" + msa_compute_settings = MsaComputationSettings( + msa_file_format=msa_file_format, + server_user_agent="test-agent", + server_url="https://dummy.url", + save_mappings=True, + msa_output_directory=tmp_path, + cleanup_msa_dir=False, + ) + + query = self._construct_monomer_query(sequence) + augmented = augment_main_msa_with_query_sequence(query, msa_compute_settings) + match msa_file_format: + case "a3m": + f = f"{get_sequence_hash(sequence)}/colabfold_main.a3m" + case "npz": + f = f"{get_sequence_hash(sequence)}.npz" + + expected_file = tmp_path / "dummy" / f + assert expected_file.exists(), f"Expected file {f} not found in main directory" + + paths_in_augmented = augmented.queries["query1"].chains[0].main_msa_file_paths + assert len(paths_in_augmented) == 1 + assert expected_file == paths_in_augmented[0], ( + f"Unexpected MSA path in augmented query set: {paths_in_augmented[0]}" + ) + + @patch(_MOCK_FETCH_TARGET, side_effect=_mock_fetch_label_to_author) + @patch(_MOCK_QUERY_TARGET, side_effect=_construct_dummy_a3m) + @pytest.mark.parametrize( + "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"{fmt}" + ) + def test_features_on_multiple_queries_with_same_name( + self, + mock_query, + _mock_chain_map, + tmp_path, + msa_file_format, + ): + """Integration test for making predictions with fake MSA data.""" + test_sequences = ["TEST", "LONGERTEST"] + + for sequence in test_sequences: + # dummy tsv output + query_set = self._construct_monomer_query(sequence) + self._make_dummy_template_file(tmp_path) + msa_compute_settings = MsaComputationSettings( + msa_file_format=msa_file_format, + server_user_agent="test-agent", + server_url="https://dummy.url", + save_mappings=True, + msa_output_directory=tmp_path, + cleanup_msa_dir=False, + ) + query_set = preprocess_colabfold_msas( + inference_query_set=query_set, compute_settings=msa_compute_settings + ) + inference_config = InferenceJobConfig( + query_set=query_set, + msa=MSASettings(max_seq_counts={"colabfold_main": 10}), + template_preprocessor_settings=TemplatePreprocessorSettings(), + ) + inference_spec = InferenceDatasetSpec(config=inference_config) + + data_config = DataModuleConfig( + datasets=[inference_spec], + batch_size=1, + epoch_len=1, + num_epochs=1, + ) + + data_module = DataModule(data_config) + + data_module.setup() + dataloader = data_module.predict_dataloader() + + expected_msa = 4 # based on _construct_dummy_a3m + expected_shape = (1, expected_msa, len(sequence), 32) + # the implicit iter here is causing a segfault in Python 3.13 + for batch in dataloader: + b, s, t, e = batch["msa"].shape + b_expected, s_expected, t_expected, e_expected = expected_shape + assert b == b_expected, f"Batch size mismatch: {b} != {b_expected}" + assert t == t_expected, f"Target length mismatch: {t} != {t_expected}" + assert e == e_expected, f"Feature size mismatch: {e} != {e_expected}" + + # Test contents of mapping file after all runs + with open(tmp_path / "mappings/seq_to_rep_id.json") as f: + assert set(json.load(f).keys()) == set(test_sequences), ( + "Expected all test sequences to be present in the mapping file" + ) + + @patch(_MOCK_QUERY_TARGET, side_effect=_construct_dummy_a3m) + def test_empty_m8_file_handling( + self, + mock_query, + tmp_path, + ): + """Test that empty pdb70.m8 file is handled gracefully without crashing.""" + test_sequence = "TESTSEQUENCE" + query = self._construct_monomer_query(test_sequence) + + self._make_empty_template_file(tmp_path) + + mapper = collect_colabfold_msa_data(query) + runner = ColabFoldQueryRunner( + colabfold_mapper=mapper, + output_directory=tmp_path, + msa_file_format="npz", + user_agent="test-agent", + host_url="https://dummy.url", + ) + + # Should not raise EmptyDataError or any other exception + runner.query_format_main() + + # Verify MSA processing still works + expected_unpaired_dir = tmp_path / "main" + assert expected_unpaired_dir.exists(), "Expected main MSA directory to exist" + + expected_file = f"{get_sequence_hash(test_sequence)}.npz" + assert (expected_unpaired_dir / expected_file).exists(), ( + f"Expected MSA file {expected_file} to exist" + ) + + # Verify no template files are created (since m8 file is empty) + template_alignments_dir = tmp_path / "template" + if template_alignments_dir.exists(): + # If directory exists, it should be empty (no template files created) + template_files = list(template_alignments_dir.rglob("*.m8")) + assert len(template_files) == 0, ( + "Expected no template files to be created when m8 file is empty" + ) + + # Test preprocess_colabfold_msas with empty template file + msa_compute_settings = MsaComputationSettings( + msa_file_format="npz", + server_user_agent="test-agent", + server_url="https://dummy.url", + save_mappings=True, + msa_output_directory=tmp_path, + cleanup_msa_dir=False, + ) + + # Call preprocess_colabfold_msas - should not raise any exception + processed_query_set = preprocess_colabfold_msas( + inference_query_set=query, compute_settings=msa_compute_settings + ) + + # Verify that template fields are None/empty for all chains + for query_name, query_obj in processed_query_set.queries.items(): + for chain in query_obj.chains: + assert chain.template_alignment_file_path is None, ( + f"Expected template_alignment_file_path to be None for chain " + f"{chain.chain_ids} of query {query_name} when template file " + f"is empty, but got {chain.template_alignment_file_path}" + ) + assert chain.template_entry_chain_ids is None, ( + f"Expected template_entry_chain_ids to be None for chain " + f"{chain.chain_ids} of query {query_name} when template file" + f"is empty, but got {chain.template_entry_chain_ids}" + ) + + +class TestMsaComputationSettings: + def test_cli_output_dir_overrides_config(self, tmp_path): + """Test that CLI output directory overrides config file setting.""" + test_yaml_str = textwrap.dedent("""\ + msa_file_format: a3m + server_user_agent: test-agent + server_url: https://dummy.url + """) + cli_output_dir = tmp_path / "cli_dir" + test_yaml_file = tmp_path / "runner.yml" + test_yaml_file.write_text(test_yaml_str) + + msa_settings = MsaComputationSettings.from_config_with_cli_override( + cli_output_dir, test_yaml_file + ) + + assert Path(msa_settings.msa_output_directory) == cli_output_dir, ( + "Expected CLI output directory to override default settings" + ) + + def test_cli_output_dir_conflict_raises(self, tmp_path): + """Test that conflict between CLI and config output dirs raises ValueError.""" + test_yaml_str = textwrap.dedent(f"""\ + msa_file_format: a3m + msa_output_directory: {tmp_path / "other_dir"} + """) + test_yaml_file = tmp_path / "runner.yml" + test_yaml_file.write_text(test_yaml_str) + + cli_output_dir = tmp_path / "cli_dir" + + with pytest.raises(ValueError) as exc_info: + MsaComputationSettings.from_config_with_cli_override( + cli_output_dir, test_yaml_file + ) + + assert "Output directory mismatch" in str(exc_info.value), ( + "Expected ValueError on output directory conflict" + ) diff --git a/openfold3/tests/test_colabfold_msa.py b/openfold3/tests/test_colabfold_msa.py deleted file mode 100644 index f01f4d43..00000000 --- a/openfold3/tests/test_colabfold_msa.py +++ /dev/null @@ -1,461 +0,0 @@ -# Copyright 2026 AlQuraishi Laboratory -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. - -"""Tests to check handling of colabofold MSA data.""" - -import json -import textwrap -from pathlib import Path -from unittest.mock import patch - -import pandas as pd -import pytest - -from openfold3.core.data.framework.data_module import DataModule, DataModuleConfig -from openfold3.core.data.pipelines.preprocessing.template import ( - TemplatePreprocessorSettings, -) -from openfold3.core.data.tools.colabfold_msa_server import ( - ColabFoldQueryRunner, - ComplexGroup, - MsaComputationSettings, - augment_main_msa_with_query_sequence, - collect_colabfold_msa_data, - get_sequence_hash, - preprocess_colabfold_msas, -) -from openfold3.projects.of3_all_atom.config.dataset_config_components import MSASettings -from openfold3.projects.of3_all_atom.config.dataset_configs import ( - InferenceDatasetSpec, - InferenceJobConfig, -) -from openfold3.projects.of3_all_atom.config.inference_query_format import ( - InferenceQuerySet, -) - - -@pytest.fixture -def multimer_query_set(): - return InferenceQuerySet.model_validate( - { - "queries": { - "query1": { - "chains": [ - { - "molecule_type": "protein", - "chain_ids": ["A", "C"], - "sequence": "SHORTDUMMYSEQ", - }, - { - "molecule_type": "protein", - "chain_ids": ["B", "D"], - "sequence": "LONGERDUMMYSEQUENCE", - }, - ] - } - } - } - ) - - -@pytest.fixture -def multimer_sequences(multimer_query_set): - return [c.sequence for c in multimer_query_set.queries["query1"].chains] - - -class TestColabfoldMapping: - def test_colabfold_mapping_on_multimer_query( - self, multimer_query_set, multimer_sequences - ): - """Test that colabfold mapper contents for a multimer query.""" - mapper = collect_colabfold_msa_data(inference_query_set=multimer_query_set) - assert len(mapper.rep_id_to_seq) == 2, "Expected 2 unique sequences" - - expected_sequences = multimer_sequences - complex_group = mapper.complex_id_to_complex_group.values() - assert set(*complex_group) == set(expected_sequences), ( - "Expected complex group sequences to match the query chains" - ) - - def test_complex_id_same_on_permutation_of_sequences(self): - order1 = ["AAAA", "BBBB"] - order2 = ["BBBB", "AAAA"] - assert ComplexGroup(order1).rep_id == ComplexGroup(order2).rep_id - - -def _identity_chain_map(pdb_ids): - """Return identity author->label mapping for fake PDB IDs in tests.""" - return {pid: {"A": ["A"], "B": ["B"], "C": ["C"]} for pid in pdb_ids} - - -class TestColabFoldQueryRunner: - def _construct_monomer_query(self, sequence): - return InferenceQuerySet.model_validate( - { - "queries": { - "query1": { - "chains": [ - { - "molecule_type": "protein", - "chain_ids": ["A"], - "sequence": sequence, - } - ] - } - } - } - ) - - @staticmethod - def _construct_dummy_a3m(seqs, **unused_kwargs): - result = [ - textwrap.dedent( - f""" - >101 - {seq} - >seq2 - {"A" * len(seq)} - >seq3 - {"B" * len(seq)} - """ - ) - for seq in seqs - ] - return result - - @staticmethod - def _make_dummy_template_file(path: Path): - raw_main_dir = path / "raw" / "main" - raw_main_dir.mkdir(parents=True, exist_ok=True) - pd.DataFrame( - {0: [101, 101, 102], 1: ["test_A", "test_B", "test_C"], 2: [0, 1, 2]} - ).to_csv(raw_main_dir / "pdb70.m8", header=False, index=False, sep="\t") - - @staticmethod - def _make_empty_template_file(path: Path): - """Create an empty pdb70.m8 file to simulate ColabFold empty templates.""" - raw_main_dir = path / "raw" / "main" - raw_main_dir.mkdir(parents=True, exist_ok=True) - # Create an empty file (0 bytes) - (raw_main_dir / "pdb70.m8").touch() - - @patch( - "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", - side_effect=_identity_chain_map, - ) - @patch("openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server") - def test_runner_on_multimer_example( - self, - mock_query, - _mock_chain_map, - tmp_path, - multimer_query_set, - multimer_sequences, - ): - # dummy a3m output - mock_query.return_value = [">seq1\nAAA\n", ">seq2\nBBBBB\n"] - self._make_dummy_template_file(tmp_path) - - mapper = collect_colabfold_msa_data(multimer_query_set) - runner = ColabFoldQueryRunner( - colabfold_mapper=mapper, - output_directory=tmp_path, - msa_file_format="npz", - user_agent="test-agent", - host_url="https://dummy.url", - ) - - runner.query_format_main() - runner.query_format_paired() - expected_unpaired_dir = tmp_path / "main" - assert expected_unpaired_dir.exists() - - multimer_complex_group = ComplexGroup(multimer_sequences) - expected_paired_dir = tmp_path / f"paired/{multimer_complex_group.rep_id}" - assert expected_paired_dir.exists() - - expected_files = [f"{get_sequence_hash(s)}.npz" for s in multimer_sequences] - for f in expected_files: - assert (expected_unpaired_dir / f).exists() - assert (expected_paired_dir / f).exists() - - @patch( - "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", - side_effect=_identity_chain_map, - ) - @patch( - "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server", - side_effect=_construct_dummy_a3m, - ) - @pytest.mark.parametrize( - "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"format={fmt}" - ) - def test_msa_generation_on_multiple_queries_with_same_name( - self, - mock_query, - _mock_chain_map, - tmp_path, - msa_file_format, - ): - test_sequences = ["TEST", "LONGERTEST"] - - # dummy tsv output - self._make_dummy_template_file(tmp_path) - - # run a separate query with the same name for each test sequence - for sequence in test_sequences: - query = self._construct_monomer_query(sequence) - mapper = collect_colabfold_msa_data(query) - runner = ColabFoldQueryRunner( - colabfold_mapper=mapper, - output_directory=tmp_path, - msa_file_format=msa_file_format, - user_agent="test-agent", - host_url="https://dummy.url", - ) - runner.query_format_main() - - match msa_file_format: - case "a3m": - expected_files = [ - f"{get_sequence_hash(s)}/colabfold_main.a3m" for s in test_sequences - ] - case "npz": - expected_files = [f"{get_sequence_hash(s)}.npz" for s in test_sequences] - - for f in expected_files: - assert (tmp_path / "main" / f).exists(), ( - f"Expected file {f} not found in main directory" - ) - - @pytest.mark.parametrize( - "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"format={fmt}" - ) - def test_augment_main_msa_with_query_sequence( - self, - tmp_path, - msa_file_format, - ): - sequence = "TEST" - msa_compute_settings = MsaComputationSettings( - msa_file_format=msa_file_format, - server_user_agent="test-agent", - server_url="https://dummy.url", - save_mappings=True, - msa_output_directory=tmp_path, - cleanup_msa_dir=False, - ) - - query = self._construct_monomer_query(sequence) - augmented = augment_main_msa_with_query_sequence(query, msa_compute_settings) - match msa_file_format: - case "a3m": - f = f"{get_sequence_hash(sequence)}/colabfold_main.a3m" - case "npz": - f = f"{get_sequence_hash(sequence)}.npz" - - expected_file = tmp_path / "dummy" / f - assert expected_file.exists(), f"Expected file {f} not found in main directory" - - paths_in_augmented = augmented.queries["query1"].chains[0].main_msa_file_paths - assert len(paths_in_augmented) == 1 - assert expected_file == paths_in_augmented[0], ( - f"Unexpected MSA path in augmented query set: {paths_in_augmented[0]}" - ) - - @patch( - "openfold3.core.data.tools.colabfold_msa_server.fetch_author_to_label_chain_ids", - side_effect=_identity_chain_map, - ) - @patch( - "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server", - side_effect=_construct_dummy_a3m, - ) - @pytest.mark.parametrize( - "msa_file_format", ["a3m", "npz"], ids=lambda fmt: f"{fmt}" - ) - def test_features_on_multiple_queries_with_same_name( - self, - mock_query, - _mock_chain_map, - tmp_path, - msa_file_format, - ): - """Integration test for making predictions with fake MSA data.""" - test_sequences = ["TEST", "LONGERTEST"] - - for sequence in test_sequences: - # dummy tsv output - query_set = self._construct_monomer_query(sequence) - self._make_dummy_template_file(tmp_path) - msa_compute_settings = MsaComputationSettings( - msa_file_format=msa_file_format, - server_user_agent="test-agent", - server_url="https://dummy.url", - save_mappings=True, - msa_output_directory=tmp_path, - cleanup_msa_dir=False, - ) - query_set = preprocess_colabfold_msas( - inference_query_set=query_set, compute_settings=msa_compute_settings - ) - inference_config = InferenceJobConfig( - query_set=query_set, - msa=MSASettings(max_seq_counts={"colabfold_main": 10}), - template_preprocessor_settings=TemplatePreprocessorSettings(), - ) - inference_spec = InferenceDatasetSpec(config=inference_config) - - data_config = DataModuleConfig( - datasets=[inference_spec], - batch_size=1, - epoch_len=1, - num_epochs=1, - ) - - data_module = DataModule(data_config) - - data_module.setup() - dataloader = data_module.predict_dataloader() - - expected_msa = 4 # based on _construct_dummy_a3m - expected_shape = (1, expected_msa, len(sequence), 32) - # the implicit iter here is causing a segfault in Python 3.13 - for batch in dataloader: - b, s, t, e = batch["msa"].shape - b_expected, s_expected, t_expected, e_expected = expected_shape - assert b == b_expected, f"Batch size mismatch: {b} != {b_expected}" - assert t == t_expected, f"Target length mismatch: {t} != {t_expected}" - assert e == e_expected, f"Feature size mismatch: {e} != {e_expected}" - - # Test contents of mapping file after all runs - with open(tmp_path / "mappings/seq_to_rep_id.json") as f: - assert set(json.load(f).keys()) == set(test_sequences), ( - "Expected all test sequences to be present in the mapping file" - ) - - @patch( - "openfold3.core.data.tools.colabfold_msa_server.query_colabfold_msa_server", - side_effect=_construct_dummy_a3m, - ) - def test_empty_m8_file_handling( - self, - mock_query, - tmp_path, - ): - """Test that empty pdb70.m8 file is handled gracefully without crashing.""" - test_sequence = "TESTSEQUENCE" - query = self._construct_monomer_query(test_sequence) - - self._make_empty_template_file(tmp_path) - - mapper = collect_colabfold_msa_data(query) - runner = ColabFoldQueryRunner( - colabfold_mapper=mapper, - output_directory=tmp_path, - msa_file_format="npz", - user_agent="test-agent", - host_url="https://dummy.url", - ) - - # Should not raise EmptyDataError or any other exception - runner.query_format_main() - - # Verify MSA processing still works - expected_unpaired_dir = tmp_path / "main" - assert expected_unpaired_dir.exists(), "Expected main MSA directory to exist" - - expected_file = f"{get_sequence_hash(test_sequence)}.npz" - assert (expected_unpaired_dir / expected_file).exists(), ( - f"Expected MSA file {expected_file} to exist" - ) - - # Verify no template files are created (since m8 file is empty) - template_alignments_dir = tmp_path / "template" - if template_alignments_dir.exists(): - # If directory exists, it should be empty (no template files created) - template_files = list(template_alignments_dir.rglob("*.m8")) - assert len(template_files) == 0, ( - "Expected no template files to be created when m8 file is empty" - ) - - # Test preprocess_colabfold_msas with empty template file - msa_compute_settings = MsaComputationSettings( - msa_file_format="npz", - server_user_agent="test-agent", - server_url="https://dummy.url", - save_mappings=True, - msa_output_directory=tmp_path, - cleanup_msa_dir=False, - ) - - # Call preprocess_colabfold_msas - should not raise any exception - processed_query_set = preprocess_colabfold_msas( - inference_query_set=query, compute_settings=msa_compute_settings - ) - - # Verify that template fields are None/empty for all chains - for query_name, query_obj in processed_query_set.queries.items(): - for chain in query_obj.chains: - assert chain.template_alignment_file_path is None, ( - f"Expected template_alignment_file_path to be None for chain " - f"{chain.chain_ids} of query {query_name} when template file " - f"is empty, but got {chain.template_alignment_file_path}" - ) - assert chain.template_entry_chain_ids is None, ( - f"Expected template_entry_chain_ids to be None for chain " - f"{chain.chain_ids} of query {query_name} when template file" - f"is empty, but got {chain.template_entry_chain_ids}" - ) - - -class TestMsaComputationSettings: - def test_cli_output_dir_overrides_config(self, tmp_path): - """Test that CLI output directory overrides config file setting.""" - test_yaml_str = textwrap.dedent("""\ - msa_file_format: a3m - server_user_agent: test-agent - server_url: https://dummy.url - """) - cli_output_dir = tmp_path / "cli_dir" - test_yaml_file = tmp_path / "runner.yml" - test_yaml_file.write_text(test_yaml_str) - - msa_settings = MsaComputationSettings.from_config_with_cli_override( - cli_output_dir, test_yaml_file - ) - - assert Path(msa_settings.msa_output_directory) == cli_output_dir, ( - "Expected CLI output directory to override default settings" - ) - - def test_cli_output_dir_conflict_raises(self, tmp_path): - """Test that conflict between CLI and config output dirs raises ValueError.""" - test_yaml_str = textwrap.dedent(f"""\ - msa_file_format: a3m - msa_output_directory: {tmp_path / "other_dir"} - """) - test_yaml_file = tmp_path / "runner.yml" - test_yaml_file.write_text(test_yaml_str) - - cli_output_dir = tmp_path / "cli_dir" - - with pytest.raises(ValueError) as exc_info: - MsaComputationSettings.from_config_with_cli_override( - cli_output_dir, test_yaml_file - ) - - assert "Output directory mismatch" in str(exc_info.value), ( - "Expected ValueError on output directory conflict" - ) From 8450fa8ee67b1ec30c2ed782b3f82f095599475e Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:46:50 +0000 Subject: [PATCH 14/19] remove dead code --- .../data/primitives/structure/metadata.py | 62 +--------------- .../pipelines/preprocessing/test_template.py | 16 ++-- .../primitives/structure/test_metadata.py | 73 ------------------- 3 files changed, 10 insertions(+), 141 deletions(-) diff --git a/openfold3/core/data/primitives/structure/metadata.py b/openfold3/core/data/primitives/structure/metadata.py index fee98f6c..02aa609a 100644 --- a/openfold3/core/data/primitives/structure/metadata.py +++ b/openfold3/core/data/primitives/structure/metadata.py @@ -323,28 +323,6 @@ def get_asym_id_to_canonical_seq_dict( } -def get_label_to_author_chain_id_dict( - cif_file: CIFFile | BinaryCIFFile, -) -> dict[str, str]: - """Get a mapping from label asym_id to author (pdb_strand_id) chain ID. - - Reads from ``pdbx_poly_seq_scheme`` so no atom array is needed. - - Args: - cif_file: - Parsed mmCIF file containing the structure. - - Returns: - A dictionary mapping label asym IDs to author chain IDs. - """ - block = cif_file.block - poly_scheme = block["pdbx_poly_seq_scheme"] - asym_ids = poly_scheme["asym_id"].as_array() - author_ids = poly_scheme["pdb_strand_id"].as_array() - - return dict(zip(asym_ids.tolist(), author_ids.tolist(), strict=True)) - - def get_author_to_label_chain_ids( label_to_author: dict[str, str], ) -> dict[str, list[str]]: @@ -355,8 +333,7 @@ def get_author_to_label_chain_ids( Args: label_to_author: - Dictionary mapping label asym IDs to author chain IDs, as returned - by :func:`get_label_to_author_chain_id_dict`. + Dictionary mapping label asym IDs to author chain IDs. Returns: A dictionary mapping author chain IDs to sorted lists of label asym IDs. @@ -369,43 +346,6 @@ def get_author_to_label_chain_ids( return dict(author_to_labels) -def resolve_author_to_label_chain_id( - matching_labels: list[str], - chain_id_seq_map: dict[str, str], -) -> str: - """Resolve an author (pdb_strand_id) chain ID to a single label asym_id. - - For homomeric chains, multiple label asym_ids share the same author chain - ID. This function returns the lexicographically smallest label asym_id - and verifies that all matching label chains carry the same canonical - sequence. - - Args: - matching_labels: - Sorted list of label asym_ids that map to the same author chain ID, - as returned by indexing into the result of - :func:`get_author_to_label_chain_ids`. - chain_id_seq_map: - Mapping from label asym_id to canonical sequence (as returned by - :func:`get_asym_id_to_canonical_seq_dict`). Used to verify that - homomeric chains carry the same sequence. - - Returns: - The lexicographically smallest label asym_id. - - Raises: - ValueError: If homomeric chains have differing sequences. - """ - if len(matching_labels) > 1: - seqs = {chain_id_seq_map[label] for label in matching_labels} - if len(seqs) != 1: - raise ValueError( - f"Expected identical sequences for homomeric chains " - f"got {len(seqs)} distinct sequences" - ) - return matching_labels[0] - - def get_entity_to_three_letter_codes_dict(cif_data: CIFBlock) -> dict[int, list[str]]: """Get a dictionary mapping entity IDs to their three-letter-code sequences. diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index 23ac8302..c23fbe9f 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -8,8 +8,6 @@ from openfold3.core.data.primitives.structure.metadata import ( get_asym_id_to_canonical_seq_dict, get_author_to_label_chain_ids, - get_label_to_author_chain_id_dict, - resolve_author_to_label_chain_id, ) _TEST_DATA_DIR = Path(__file__).parent @@ -41,12 +39,16 @@ def test_template_has_author_chain_id(self): cif_file = _load_ciffile(template_structure_file) chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) - label_to_author = get_label_to_author_chain_id_dict(cif_file) - author_to_label_chain_ids = get_author_to_label_chain_ids(label_to_author) - label_chain_id = resolve_author_to_label_chain_id( - author_to_label_chain_ids[template.chain_id], - chain_id_seq_map=chain_id_seq_map, + poly_scheme = cif_file.block["pdbx_poly_seq_scheme"] + label_to_author = dict( + zip( + poly_scheme["asym_id"].as_array().tolist(), + poly_scheme["pdb_strand_id"].as_array().tolist(), + strict=True, + ) ) + author_to_label_chain_ids = get_author_to_label_chain_ids(label_to_author) + label_chain_id = author_to_label_chain_ids[template.chain_id][0] # Author "A" -> label "B" (the protein chain) assert label_chain_id == "B" diff --git a/openfold3/tests/core/data/primitives/structure/test_metadata.py b/openfold3/tests/core/data/primitives/structure/test_metadata.py index bd42a259..b0b29a5d 100644 --- a/openfold3/tests/core/data/primitives/structure/test_metadata.py +++ b/openfold3/tests/core/data/primitives/structure/test_metadata.py @@ -1,57 +1,10 @@ -from unittest.mock import MagicMock - -import numpy as np import pytest from openfold3.core.data.primitives.structure.metadata import ( get_author_to_label_chain_ids, - get_label_to_author_chain_id_dict, - resolve_author_to_label_chain_id, ) -def _make_cif_file(asym_ids: list[str], author_ids: list[str]) -> MagicMock: - """Build a mock CIFFile whose pdbx_poly_seq_scheme has the given columns.""" - poly_scheme = MagicMock() - poly_scheme.__getitem__ = lambda self, key: { - "asym_id": MagicMock(as_array=lambda: np.array(asym_ids)), - "pdb_strand_id": MagicMock(as_array=lambda: np.array(author_ids)), - }[key] - - block = MagicMock() - block.__getitem__ = lambda self, key: {"pdbx_poly_seq_scheme": poly_scheme}[key] - - cif_file = MagicMock() - cif_file.block = block - return cif_file - - -class TestGetLabelToAuthorChainIdDict: - @pytest.mark.parametrize( - ("asym_ids", "author_ids", "expected"), - [ - pytest.param( - ["A", "A", "A"], ["X", "X", "X"], {"A": "X"}, id="single_chain" - ), - pytest.param( - ["A", "A", "B", "B", "C"], - ["X", "X", "Y", "Y", "Z"], - {"A": "X", "B": "Y", "C": "Z"}, - id="multiple_distinct_chains", - ), - pytest.param( - ["A", "A", "B", "B"], - ["X", "X", "X", "X"], - {"A": "X", "B": "X"}, - id="homomeric_chains", - ), - ], - ) - def test_label_to_author(self, asym_ids, author_ids, expected): - cif_file = _make_cif_file(asym_ids=asym_ids, author_ids=author_ids) - assert get_label_to_author_chain_id_dict(cif_file) == expected - - class TestGetAuthorToLabelChainIds: @pytest.mark.parametrize( ("label_to_author", "expected"), @@ -74,29 +27,3 @@ class TestGetAuthorToLabelChainIds: ) def test_author_to_labels(self, label_to_author, expected): assert get_author_to_label_chain_ids(label_to_author) == expected - - -class TestResolveAuthorToLabelChainId: - def test_single_label(self): - """Single matching label is returned directly.""" - result = resolve_author_to_label_chain_id( - matching_labels=["A"], - chain_id_seq_map={"A": "MSEQ"}, - ) - assert result == "A" - - def test_homomeric_returns_first_sorted(self): - """For homomeric chains with identical sequences, returns the first label.""" - result = resolve_author_to_label_chain_id( - matching_labels=["A", "B", "C"], - chain_id_seq_map={"A": "MSEQ", "B": "MSEQ", "C": "MSEQ"}, - ) - assert result == "A" - - def test_homomeric_differing_sequences_raises(self): - """Raises ValueError when homomeric chains have different sequences.""" - with pytest.raises(ValueError, match="got 2 distinct sequences"): - resolve_author_to_label_chain_id( - matching_labels=["A", "B"], - chain_id_seq_map={"A": "MSEQ", "B": "MOTHER"}, - ) From 4a26bc6b3a2dc60332c9469a60de5da32fce46fc Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:49:46 +0000 Subject: [PATCH 15/19] zip alignments and a3m_lines with strict=True --- openfold3/core/data/tools/colabfold_msa_server.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index d3ebca7e..e4b12f29 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -776,7 +776,7 @@ def query_format_main(self): # 1) Save MSA a3m/npz files for rep_id, aln in zip( - self.colabfold_mapper.rep_ids, a3m_lines_main, strict=False + self.colabfold_mapper.rep_ids, a3m_lines_main, strict=True ): rep_dir = main_alignments_path / str(rep_id) From 78570ff8684355128a9c97308a3172e76cea81b4 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 14:56:32 +0000 Subject: [PATCH 16/19] move test files to test_data --- .../core/data/pipelines/preprocessing/test_template.py | 9 ++++++--- .../preprocessing => test_data/mmcifs}/1rnb.cif | 0 .../template_alignments}/colabfold_template.m8 | 0 3 files changed, 6 insertions(+), 3 deletions(-) rename openfold3/tests/{core/data/pipelines/preprocessing => test_data/mmcifs}/1rnb.cif (100%) rename openfold3/tests/{core/data/pipelines/preprocessing => test_data/template_alignments}/colabfold_template.m8 (100%) diff --git a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py index c23fbe9f..5c86fdeb 100644 --- a/openfold3/tests/core/data/pipelines/preprocessing/test_template.py +++ b/openfold3/tests/core/data/pipelines/preprocessing/test_template.py @@ -1,5 +1,6 @@ from pathlib import Path +import openfold3 from openfold3.core.data.io.sequence.template import ( A3mParser, parse_template_alignment, @@ -10,7 +11,7 @@ get_author_to_label_chain_ids, ) -_TEST_DATA_DIR = Path(__file__).parent +_TEST_DATA_DIR = Path(openfold3.__file__).parent / "tests" / "test_data" class TestTemplatePreprocessor: @@ -23,7 +24,9 @@ def test_template_has_author_chain_id(self): The ColabFold alignment reports "1rnb_A" which must be resolved to label chain "B" before the sequence can be looked up. """ - alignment_file = _TEST_DATA_DIR / "colabfold_template.m8" + alignment_file = ( + _TEST_DATA_DIR / "template_alignments" / "colabfold_template.m8" + ) query_seq_str = "AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGKSGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR" templates = parse_template_alignment( aln_path=Path(alignment_file), @@ -35,7 +38,7 @@ def test_template_has_author_chain_id(self): template = templates[16] assert template.chain_id == "A" and template.entry_id == "1rnb" - template_structure_file = _TEST_DATA_DIR / f"{template.entry_id}.cif" + template_structure_file = _TEST_DATA_DIR / "mmcifs" / f"{template.entry_id}.cif" cif_file = _load_ciffile(template_structure_file) chain_id_seq_map = get_asym_id_to_canonical_seq_dict(cif_file) diff --git a/openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif b/openfold3/tests/test_data/mmcifs/1rnb.cif similarity index 100% rename from openfold3/tests/core/data/pipelines/preprocessing/1rnb.cif rename to openfold3/tests/test_data/mmcifs/1rnb.cif diff --git a/openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 b/openfold3/tests/test_data/template_alignments/colabfold_template.m8 similarity index 100% rename from openfold3/tests/core/data/pipelines/preprocessing/colabfold_template.m8 rename to openfold3/tests/test_data/template_alignments/colabfold_template.m8 From ccf9d77b5bdbe67c08a9722e973713d2381b89f2 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 16:53:36 +0000 Subject: [PATCH 17/19] tests: query_colabfold_msa_server --- .../data/tools/test_colabfold_msa_server.py | 54 +++++++++++++++++++ 1 file changed, 54 insertions(+) diff --git a/openfold3/tests/core/data/tools/test_colabfold_msa_server.py b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py index e3a8419e..624ec236 100644 --- a/openfold3/tests/core/data/tools/test_colabfold_msa_server.py +++ b/openfold3/tests/core/data/tools/test_colabfold_msa_server.py @@ -34,6 +34,7 @@ collect_colabfold_msa_data, get_sequence_hash, preprocess_colabfold_msas, + query_colabfold_msa_server, remap_colabfold_template_chain_ids, ) from openfold3.projects.of3_all_atom.config.dataset_config_components import MSASettings @@ -521,3 +522,56 @@ def test_cli_output_dir_conflict_raises(self, tmp_path): assert "Output directory mismatch" in str(exc_info.value), ( "Expected ValueError on output directory conflict" ) + + +# Barnase sequence — 1RNB author chain A = label chain B +_BARNASE_SEQ = ( + "AQVINTFDGVADYLQTYHKLPDNYITKSEAQALGWVASKGNLADVAPGKSIGGDIFSNREGKLPGK" + "SGRTWREADINYTSGFRNSDRILYSSDWLIYKTTDHYQTFTKIR" +) + + +class TestQueryColabfoldMsaServer: + """Functional test — hits real ColabFold API (~30-60s).""" + + def test_barnase_with_templates(self, tmp_path): + raw_dir = tmp_path / "raw" + a3m_lines, template_paths = query_colabfold_msa_server( + x=[_BARNASE_SEQ], + prefix=raw_dir, + user_agent="openfold-test/1.0", + use_templates=True, + use_pairing=False, + use_env=True, + use_filter=True, + ) + + # -- Returned values -- + assert len(a3m_lines) == 1 + assert a3m_lines[0].startswith(f">101\n{_BARNASE_SEQ}\n") + n_seqs = sum(1 for l in a3m_lines[0].strip().split("\n") if l.startswith(">")) + assert n_seqs > 10 # barnase is well-represented + + assert len(template_paths) == 1 + tpl_dir = Path(template_paths[0]) + assert tpl_dir.name == "templates_101" + assert tpl_dir.is_dir() + cif_files = list(tpl_dir.glob("*.cif")) + assert len(cif_files) > 0 + + # -- Files on disk -- + assert (raw_dir / "uniref.a3m").stat().st_size > 0 + assert (raw_dir / "bfd.mgnify30.metaeuk30.smag30.a3m").stat().st_size > 0 + assert (raw_dir / "out.tar.gz").exists() + + pdb70 = raw_dir / "pdb70.m8" + assert pdb70.stat().st_size > 0 + m8_lines = pdb70.read_text().strip().split("\n") + template_ids = [l.split("\t")[1] for l in m8_lines] + + # All hits should be for M-index 101 + assert all(l.split("\t")[0] == "101" for l in m8_lines) + # Template IDs are pdb_chain format + assert all("_" in tid for tid in template_ids) + # 1rnb_A must appear (the bug case — author chain A != label chain B) + assert "1rnb_A" in template_ids From 3fa1d746f729a8bb061e32d2737d081526563ce6 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 17:00:05 +0000 Subject: [PATCH 18/19] there can be only one positional argument --- openfold3/core/data/tools/colabfold_msa_server.py | 1 + 1 file changed, 1 insertion(+) diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index e4b12f29..9a8b0469 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -66,6 +66,7 @@ def __str__(self) -> str: def query_colabfold_msa_server( x: list[str], + *, prefix: Path, user_agent: str, use_templates: bool = False, From 5dcb19752f4e81d22e8d1f0e083ebbbd971b76b9 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 17:05:08 +0000 Subject: [PATCH 19/19] some mypy dust on the query_colabfold_msa_server --- .../core/data/tools/colabfold_msa_server.py | 63 +++++++++---------- 1 file changed, 30 insertions(+), 33 deletions(-) diff --git a/openfold3/core/data/tools/colabfold_msa_server.py b/openfold3/core/data/tools/colabfold_msa_server.py index 9a8b0469..ca3c84c4 100644 --- a/openfold3/core/data/tools/colabfold_msa_server.py +++ b/openfold3/core/data/tools/colabfold_msa_server.py @@ -76,7 +76,7 @@ def query_colabfold_msa_server( use_filter: bool = True, filter: bool | None = None, host_url: str = "https://api.colabfold.com", -) -> list[str] | tuple[list[str], list[str]]: +) -> list[str] | tuple[list[str], list[str | None]]: """Submints a single query to the colabfold MSA server. Adapted from Colabfold run_mmseqs2 https://github.com/sokrypton/ColabFold/blob/main/colabfold/colabfold.py#L69 @@ -125,7 +125,7 @@ def query_colabfold_msa_server( "in the future." ) - def submit(seqs, mode, N=101): + def submit(seqs: list[str], mode: str, N: int = 101) -> dict[str, str]: n, query = N, "" for seq in seqs: query += f">{n}\n{seq}\n" @@ -160,13 +160,13 @@ def submit(seqs, mode, N=101): break try: - out = res.json() + out: dict[str, str] = res.json() except ValueError: logger.error(f"Server didn't reply with json: {res.text}") out = {"status": "ERROR"} return out - def status(ID): + def status(ID: str) -> dict[str, str]: while True: error_count = 0 try: @@ -191,13 +191,13 @@ def status(ID): continue break try: - out = res.json() + out: dict[str, str] = res.json() except ValueError: logger.error(f"Server didn't reply with json: {res.text}") out = {"status": "ERROR"} return out - def download(ID, path): + def download(ID: str, path: str) -> None: error_count = 0 while True: try: @@ -236,14 +236,14 @@ def download(ID, path): else: mode = "env-nofilter" if use_env else "nofilter" # TODO move to config construction - pairing_strategy = MsaServerPairingStrategy[pairing_strategy.upper()] + pairing_mode = MsaServerPairingStrategy[pairing_strategy.upper()] if use_pairing: use_templates = False mode = "" # greedy is default, complete was the previous behavior - if pairing_strategy == MsaServerPairingStrategy.GREEDY: + if pairing_mode == MsaServerPairingStrategy.GREEDY: mode = "pairgreedy" - elif pairing_strategy == MsaServerPairingStrategy.COMPLETE: + elif pairing_mode == MsaServerPairingStrategy.COMPLETE: mode = "paircomplete" if use_env: mode = mode + "-env" @@ -261,7 +261,9 @@ def download(ID, path): seqs_unique = [] # TODO this might be slow for large sets - see main MSA deduplication code for a # faster option - [seqs_unique.append(x) for x in seqs if x not in seqs_unique] + for s in seqs: + if s not in seqs_unique: + seqs_unique.append(s) Ms = [N + seqs_unique.index(seq) for seq in seqs] # Run query @@ -337,17 +339,16 @@ def download(ID, path): # Process templates if use_templates: - templates = {} + templates: dict[int, list[str]] = {} with open(f"{path}/pdb70.m8") as f: for line in f: p = line.rstrip().split() - M, pdb, _, _ = p[0], p[1], p[2], p[10] # M, pdb, qid, e_value - M = int(M) - if M not in templates: - templates[M] = [] - templates[M].append(pdb) + m_idx, pdb = int(p[0]), p[1] + if m_idx not in templates: + templates[m_idx] = [] + templates[m_idx].append(pdb) - template_paths = {} + template_paths_by_m: dict[int, str] = {} for k, TMPL in templates.items(): TMPL_PATH = f"{prefix}/templates_{k}" if not os.path.isdir(TMPL_PATH): @@ -387,20 +388,15 @@ def download(ID, path): os.symlink("pdb70_a3m.ffindex", f"{TMPL_PATH}/pdb70_cs219.ffindex") with open(f"{TMPL_PATH}/pdb70_cs219.ffdata", "w") as f: f.write("") - template_paths[k] = TMPL_PATH + template_paths_by_m[k] = TMPL_PATH - template_paths_ = [] - for n in Ms: - if n not in template_paths: - template_paths_.append(None) - else: - template_paths_.append(template_paths[n]) - template_paths = template_paths_ + template_paths_list: list[str | None] = [template_paths_by_m.get(n) for n in Ms] # Gather a3m lines - a3m_lines = {} + a3m_by_m: dict[int, list[str]] = {} for a3m_file in a3m_files: - update_M, M = True, None + update_M = True + current_m: int | None = None with open(a3m_file) as f: for line in f: if len(line) > 0: @@ -408,15 +404,16 @@ def download(ID, path): line = line.replace("\x00", "") update_M = True if line.startswith(">") and update_M: - M = int(line[1:].rstrip()) + current_m = int(line[1:].rstrip()) update_M = False - if M not in a3m_lines: - a3m_lines[M] = [] - a3m_lines[M].append(line) + if current_m not in a3m_by_m: + a3m_by_m[current_m] = [] + if current_m is not None: + a3m_by_m[current_m].append(line) - a3m_lines = ["".join(a3m_lines[n]) for n in Ms] + a3m_lines_out = ["".join(a3m_by_m[n]) for n in Ms] - return (a3m_lines, template_paths) if use_templates else a3m_lines + return (a3m_lines_out, template_paths_list) if use_templates else a3m_lines_out class ChainInput(NamedTuple):