data_ma-ornl-sphdiv-00022
_entry.id ma-ornl-sphdiv-00022
_entry.ma_collection_id ma-ornl-sphdiv

_struct.entry_id ma-ornl-sphdiv-00022
_struct.pdbx_model_details
'AlphaFold v2.0 was used to predict 5 structural models which were ranked with the pTM metric. The top ranked model was energy minimized with OpenMM version 7.6. The Amber ff99SB force field was used for parameters. MSAs and structural templates were calculated using Kalign, HMMER, and HHSuite using the MGnify, UniRef90, UniClust30, pdb70, RCSB PDB, and reduced BFD sequence libraries.'
_struct.pdbx_structure_determination_methodology computational
_struct.title 'AlphaFold2 model of Sphmag17G021100.1'

_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/ba728c4/archive/mmcif_ma-v1.4.5.dic
_audit_conform.dict_name mmcif_ma.dic
_audit_conform.dict_version 1.4.5

loop_
_citation.id
_citation.title
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.page_last
_citation.year
_citation.pdbx_database_id_PubMed
_citation.pdbx_database_id_DOI
primary 'Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer' 'In 2022 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW)' . 206 215 2022 . 10.1109/IPDPSW55747.2022.00045
2 'Highly accurate protein structure prediction with AlphaFold' Nature 596 583 589 2021 34265844 10.1038/s41586-021-03819-2

loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Gao M' 1
primary 'Coletti M' 2
primary 'Davidson RB' 3
primary 'Prout R' 4
primary 'Abraham S' 5
primary 'Hernandez B' 6
primary 'Sedova A' 7
2 'Jumper J' 8
2 'Evans R' 9
2 'Pritzel A' 10
2 'Green T' 11
2 'Figurnov M' 12
2 'Ronneberger O' 13
2 'Tunyasuvunakool K' 14
2 'Bates R' 15
2 'Zidek A' 16
2 'Potapenko A' 17
2 'Bridgland A' 18
2 'Meyer C' 19
2 'Kohl SAA' 20
2 'Ballard AJ' 21
2 'Cowie A' 22
2 'Romera-Paredes  B' 23
2 'Nikolov S' 24
2 'Jain R' 25
2 'Adler J' 26
2 'Back T' 27
2 'Petersen S' 28
2 'Reiman D' 29
2 'Clancy E' 30
2 'Zielinski M' 31
2 'Steinegger M' 32
2 'Pacholska M' 33
2 'Berghammer T' 34
2 'Bodenstein S' 35
2 'Silver D' 36
2 'Vinyals O' 37
2 'Senior AW' 38
2 'Kavukcuoglu K' 39
2 'Kohli P' 40
2 'Hassabis D' 41

loop_
_software.pdbx_ordinal
_software.name
_software.classification
_software.description
_software.version
_software.type
_software.location
_software.citation_id
1 AlphaFold 'model building' . 2.0.1 program https://github.com/deepmind/alphafold 2

loop_
_ma_software_group.ordinal_id
_ma_software_group.group_id
_ma_software_group.software_id
_ma_software_group.parameter_group_id
1 1 1 .

loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Gao M' 1
'Coletti M' 2
'Davidson RB' 3
'Prout R' 4
'Abraham S' 5
'Hernandez B' 6
'Sedova A' 7

loop_
_chem_comp.id
_chem_comp.type
_chem_comp.name
_chem_comp.formula
_chem_comp.formula_weight
_chem_comp.ma_provenance
ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core'
ARG 'L-peptide linking' ARGININE 'C6 H15 N4 O2 1' 175.212 'CCD Core'
ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core'
ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core'
CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core'
GLN 'L-peptide linking' GLUTAMINE 'C5 H10 N2 O3' 146.146 'CCD Core'
GLU 'L-peptide linking' 'GLUTAMIC ACID' 'C5 H9 N O4' 147.130 'CCD Core'
GLY 'peptide linking' GLYCINE 'C2 H5 N O2' 75.067 'CCD Core'
HIS 'L-peptide linking' HISTIDINE 'C6 H10 N3 O2 1' 156.165 'CCD Core'
ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core'
LEU 'L-peptide linking' LEUCINE 'C6 H13 N O2' 131.175 'CCD Core'
LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core'
MET 'L-peptide linking' METHIONINE 'C5 H11 N O2 S' 149.208 'CCD Core'
PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core'
PRO 'L-peptide linking' PROLINE 'C5 H9 N O2' 115.132 'CCD Core'
SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core'
THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core'
TRP 'L-peptide linking' TRYPTOPHAN 'C11 H12 N2 O2' 204.229 'CCD Core'
VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core'

loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.details
1 polymer man Sphmag17G021100.1 11335.007 1 .

loop_
_ma_target_ref_db_details.target_entity_id
_ma_target_ref_db_details.db_name
_ma_target_ref_db_details.db_name_other_details
_ma_target_ref_db_details.db_code
_ma_target_ref_db_details.db_accession
_ma_target_ref_db_details.seq_db_isoform
_ma_target_ref_db_details.seq_db_align_begin
_ma_target_ref_db_details.seq_db_align_end
_ma_target_ref_db_details.ncbi_taxonomy_id
_ma_target_ref_db_details.organism_scientific
_ma_target_ref_db_details.seq_db_sequence_version_date
_ma_target_ref_db_details.seq_db_sequence_checksum
1 Other Phytozyme . 41911362 ? 1 89 2779801 'Sphagnum divinum' . .

loop_
_entity_poly.entity_id
_entity_poly.type
_entity_poly.nstd_linkage
_entity_poly.nstd_monomer
_entity_poly.pdbx_strand_id
_entity_poly.pdbx_seq_one_letter_code
_entity_poly.pdbx_seq_one_letter_code_can
1 polypeptide(L) no no A
;MGPLWPLSMWQLSCCQRLQCDGNLLSIVEVVCPQEVNFVAPVLLTTISKIQSAAMLLLCSLVITPPTTNT
AAESTLLTFHKLGWRLQGC
;
;MGPLWPLSMWQLSCCQRLQCDGNLLSIVEVVCPQEVNFVAPVLLTTISKIQSAAMLLLCSLVITPPTTNT
AAESTLLTFHKLGWRLQGC
;

loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 MET .
1 2 GLY .
1 3 PRO .
1 4 LEU .
1 5 TRP .
1 6 PRO .
1 7 LEU .
1 8 SER .
1 9 MET .
1 10 TRP .
1 11 GLN .
1 12 LEU .
1 13 SER .
1 14 CYS .
1 15 CYS .
1 16 GLN .
1 17 ARG .
1 18 LEU .
1 19 GLN .
1 20 CYS .
1 21 ASP .
1 22 GLY .
1 23 ASN .
1 24 LEU .
1 25 LEU .
1 26 SER .
1 27 ILE .
1 28 VAL .
1 29 GLU .
1 30 VAL .
1 31 VAL .
1 32 CYS .
1 33 PRO .
1 34 GLN .
1 35 GLU .
1 36 VAL .
1 37 ASN .
1 38 PHE .
1 39 VAL .
1 40 ALA .
1 41 PRO .
1 42 VAL .
1 43 LEU .
1 44 LEU .
1 45 THR .
1 46 THR .
1 47 ILE .
1 48 SER .
1 49 LYS .
1 50 ILE .
1 51 GLN .
1 52 SER .
1 53 ALA .
1 54 ALA .
1 55 MET .
1 56 LEU .
1 57 LEU .
1 58 LEU .
1 59 CYS .
1 60 SER .
1 61 LEU .
1 62 VAL .
1 63 ILE .
1 64 THR .
1 65 PRO .
1 66 PRO .
1 67 THR .
1 68 THR .
1 69 ASN .
1 70 THR .
1 71 ALA .
1 72 ALA .
1 73 GLU .
1 74 SER .
1 75 THR .
1 76 LEU .
1 77 LEU .
1 78 THR .
1 79 PHE .
1 80 HIS .
1 81 LYS .
1 82 LEU .
1 83 GLY .
1 84 TRP .
1 85 ARG .
1 86 LEU .
1 87 GLN .
1 88 GLY .
1 89 CYS .

loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A 1 ?

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.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
A 1 1 MET 1 1 MET MET A .
A 1 2 GLY 2 2 GLY GLY A .
A 1 3 PRO 3 3 PRO PRO A .
A 1 4 LEU 4 4 LEU LEU A .
A 1 5 TRP 5 5 TRP TRP A .
A 1 6 PRO 6 6 PRO PRO A .
A 1 7 LEU 7 7 LEU LEU A .
A 1 8 SER 8 8 SER SER A .
A 1 9 MET 9 9 MET MET A .
A 1 10 TRP 10 10 TRP TRP A .
A 1 11 GLN 11 11 GLN GLN A .
A 1 12 LEU 12 12 LEU LEU A .
A 1 13 SER 13 13 SER SER A .
A 1 14 CYS 14 14 CYS CYS A .
A 1 15 CYS 15 15 CYS CYS A .
A 1 16 GLN 16 16 GLN GLN A .
A 1 17 ARG 17 17 ARG ARG A .
A 1 18 LEU 18 18 LEU LEU A .
A 1 19 GLN 19 19 GLN GLN A .
A 1 20 CYS 20 20 CYS CYS A .
A 1 21 ASP 21 21 ASP ASP A .
A 1 22 GLY 22 22 GLY GLY A .
A 1 23 ASN 23 23 ASN ASN A .
A 1 24 LEU 24 24 LEU LEU A .
A 1 25 LEU 25 25 LEU LEU A .
A 1 26 SER 26 26 SER SER A .
A 1 27 ILE 27 27 ILE ILE A .
A 1 28 VAL 28 28 VAL VAL A .
A 1 29 GLU 29 29 GLU GLU A .
A 1 30 VAL 30 30 VAL VAL A .
A 1 31 VAL 31 31 VAL VAL A .
A 1 32 CYS 32 32 CYS CYS A .
A 1 33 PRO 33 33 PRO PRO A .
A 1 34 GLN 34 34 GLN GLN A .
A 1 35 GLU 35 35 GLU GLU A .
A 1 36 VAL 36 36 VAL VAL A .
A 1 37 ASN 37 37 ASN ASN A .
A 1 38 PHE 38 38 PHE PHE A .
A 1 39 VAL 39 39 VAL VAL A .
A 1 40 ALA 40 40 ALA ALA A .
A 1 41 PRO 41 41 PRO PRO A .
A 1 42 VAL 42 42 VAL VAL A .
A 1 43 LEU 43 43 LEU LEU A .
A 1 44 LEU 44 44 LEU LEU A .
A 1 45 THR 45 45 THR THR A .
A 1 46 THR 46 46 THR THR A .
A 1 47 ILE 47 47 ILE ILE A .
A 1 48 SER 48 48 SER SER A .
A 1 49 LYS 49 49 LYS LYS A .
A 1 50 ILE 50 50 ILE ILE A .
A 1 51 GLN 51 51 GLN GLN A .
A 1 52 SER 52 52 SER SER A .
A 1 53 ALA 53 53 ALA ALA A .
A 1 54 ALA 54 54 ALA ALA A .
A 1 55 MET 55 55 MET MET A .
A 1 56 LEU 56 56 LEU LEU A .
A 1 57 LEU 57 57 LEU LEU A .
A 1 58 LEU 58 58 LEU LEU A .
A 1 59 CYS 59 59 CYS CYS A .
A 1 60 SER 60 60 SER SER A .
A 1 61 LEU 61 61 LEU LEU A .
A 1 62 VAL 62 62 VAL VAL A .
A 1 63 ILE 63 63 ILE ILE A .
A 1 64 THR 64 64 THR THR A .
A 1 65 PRO 65 65 PRO PRO A .
A 1 66 PRO 66 66 PRO PRO A .
A 1 67 THR 67 67 THR THR A .
A 1 68 THR 68 68 THR THR A .
A 1 69 ASN 69 69 ASN ASN A .
A 1 70 THR 70 70 THR THR A .
A 1 71 ALA 71 71 ALA ALA A .
A 1 72 ALA 72 72 ALA ALA A .
A 1 73 GLU 73 73 GLU GLU A .
A 1 74 SER 74 74 SER SER A .
A 1 75 THR 75 75 THR THR A .
A 1 76 LEU 76 76 LEU LEU A .
A 1 77 LEU 77 77 LEU LEU A .
A 1 78 THR 78 78 THR THR A .
A 1 79 PHE 79 79 PHE PHE A .
A 1 80 HIS 80 80 HIS HIS A .
A 1 81 LYS 81 81 LYS LYS A .
A 1 82 LEU 82 82 LEU LEU A .
A 1 83 GLY 83 83 GLY GLY A .
A 1 84 TRP 84 84 TRP TRP A .
A 1 85 ARG 85 85 ARG ARG A .
A 1 86 LEU 86 86 LEU LEU A .
A 1 87 GLN 87 87 GLN GLN A .
A 1 88 GLY 88 88 GLY GLY A .
A 1 89 CYS 89 89 CYS CYS A .

loop_
_ma_data.id
_ma_data.name
_ma_data.content_type
_ma_data.content_type_other_details
1 Sphmag17G021100.1 target .
2 'Top scoring model' 'model coordinates' .

loop_
_ma_data_group.ordinal_id
_ma_data_group.group_id
_ma_data_group.data_id
1 1 1
2 2 2

loop_
_ma_target_entity.entity_id
_ma_target_entity.data_id
_ma_target_entity.origin
1 1 'reference database'

loop_
_ma_target_entity_instance.asym_id
_ma_target_entity_instance.entity_id
_ma_target_entity_instance.details
A 1 ?

loop_
_ma_protocol_step.ordinal_id
_ma_protocol_step.protocol_id
_ma_protocol_step.step_id
_ma_protocol_step.method_type
_ma_protocol_step.step_name
_ma_protocol_step.details
_ma_protocol_step.software_group_id
1 1 1 modeling AlphaFold . 1
2 1 2 'model selection' AlphaFold . 1

loop_
_ma_model_list.ordinal_id
_ma_model_list.model_id
_ma_model_list.model_group_id
_ma_model_list.model_name
_ma_model_list.model_group_name
_ma_model_list.data_id
_ma_model_list.model_type
_ma_model_list.model_type_other_details
1 1 1 'Top scoring model' . 2 'Ab initio model' .

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_seq_id
_atom_site.auth_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.label_asym_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.label_entity_id
_atom_site.auth_asym_id
_atom_site.B_iso_or_equiv
_atom_site.pdbx_PDB_model_num
ATOM 1 N N . MET 1 1 ? A 9.285 16.574 11.793 1.000 1 A 41.540 1
ATOM 2 C CA . MET 1 1 ? A 8.732 16.496 10.425 1.000 1 A 41.540 1
ATOM 3 C C . MET 1 1 ? A 9.910 16.602 9.462 1.000 1 A 41.540 1
ATOM 4 C CB . MET 1 1 ? A 7.700 17.621 10.203 1.000 1 A 41.540 1
ATOM 5 O O . MET 1 1 ? A 10.329 17.707 9.157 1.000 1 A 41.540 1
ATOM 6 C CG . MET 1 1 ? A 6.434 17.444 11.056 1.000 1 A 41.540 1
ATOM 7 S SD . MET 1 1 ? A 5.420 18.940 11.145 1.000 1 A 41.540 1
ATOM 8 C CE . MET 1 1 ? A 3.957 18.316 12.018 1.000 1 A 41.540 1
ATOM 9 N N . GLY 2 2 ? A 10.548 15.476 9.125 1.000 1 A 34.040 1
ATOM 10 C CA . GLY 2 2 ? A 11.632 15.450 8.131 1.000 1 A 34.040 1
ATOM 11 C C . GLY 2 2 ? A 11.052 15.438 6.712 1.000 1 A 34.040 1
ATOM 12 O O . GLY 2 2 ? A 9.895 15.037 6.560 1.000 1 A 34.040 1
ATOM 13 N N . PRO 3 3 ? A 11.799 15.888 5.689 1.000 1 A 41.490 1
ATOM 14 C CA . PRO 3 3 ? A 11.296 15.912 4.325 1.000 1 A 41.490 1
ATOM 15 C C . PRO 3 3 ? A 11.074 14.469 3.875 1.000 1 A 41.490 1
ATOM 16 C CB . PRO 3 3 ? A 12.359 16.653 3.505 1.000 1 A 41.490 1
ATOM 17 O O . PRO 3 3 ? A 12.022 13.692 3.772 1.000 1 A 41.490 1
ATOM 18 C CG . PRO 3 3 ? A 13.656 16.385 4.270 1.000 1 A 41.490 1
ATOM 19 C CD . PRO 3 3 ? A 13.204 16.266 5.727 1.000 1 A 41.490 1
ATOM 20 N N . LEU 4 4 ? A 9.809 14.109 3.643 1.000 1 A 50.050 1
ATOM 21 C CA . LEU 4 4 ? A 9.453 12.924 2.874 1.000 1 A 50.050 1
ATOM 22 C C . LEU 4 4 ? A 10.213 13.050 1.554 1.000 1 A 50.050 1
ATOM 23 C CB . LEU 4 4 ? A 7.926 12.904 2.644 1.000 1 A 50.050 1
ATOM 24 O O . LEU 4 4 ? A 9.922 13.953 0.768 1.000 1 A 50.050 1
ATOM 25 C CG . LEU 4 4 ? A 7.107 12.505 3.886 1.000 1 A 50.050 1
ATOM 26 C CD1 . LEU 4 4 ? A 5.675 13.030 3.779 1.000 1 A 50.050 1
ATOM 27 C CD2 . LEU 4 4 ? A 7.045 10.984 4.046 1.000 1 A 50.050 1
ATOM 28 N N . TRP 5 5 ? A 11.238 12.218 1.355 1.000 1 A 52.060 1
ATOM 29 C CA . TRP 5 5 ? A 11.877 12.104 0.051 1.000 1 A 52.060 1
ATOM 30 C C . TRP 5 5 ? A 10.768 11.932 -0.984 1.000 1 A 52.060 1
ATOM 31 C CB . TRP 5 5 ? A 12.837 10.912 0.022 1.000 1 A 52.060 1
ATOM 32 O O . TRP 5 5 ? A 9.845 11.154 -0.722 1.000 1 A 52.060 1
ATOM 33 C CG . TRP 5 5 ? A 14.213 11.161 0.554 1.000 1 A 52.060 1
ATOM 34 C CD1 . TRP 5 5 ? A 14.622 12.215 1.299 1.000 1 A 52.060 1
ATOM 35 C CD2 . TRP 5 5 ? A 15.397 10.332 0.351 1.000 1 A 52.060 1
ATOM 36 C CE2 . TRP 5 5 ? A 16.508 10.971 0.976 1.000 1 A 52.060 1
ATOM 37 C CE3 . TRP 5 5 ? A 15.640 9.104 -0.301 1.000 1 A 52.060 1
ATOM 38 N NE1 . TRP 5 5 ? A 15.978 12.114 1.537 1.000 1 A 52.060 1
ATOM 39 C CH2 . TRP 5 5 ? A 18.009 9.203 0.292 1.000 1 A 52.060 1
ATOM 40 C CZ2 . TRP 5 5 ? A 17.800 10.428 0.949 1.000 1 A 52.060 1
ATOM 41 C CZ3 . TRP 5 5 ? A 16.931 8.544 -0.327 1.000 1 A 52.060 1
ATOM 42 N N . PRO 6 6 ? A 10.793 12.689 -2.095 1.000 1 A 52.570 1
ATOM 43 C CA . PRO 6 6 ? A 9.731 12.618 -3.078 1.000 1 A 52.570 1
ATOM 44 C C . PRO 6 6 ? A 9.693 11.187 -3.606 1.000 1 A 52.570 1
ATOM 45 C CB . PRO 6 6 ? A 10.065 13.675 -4.137 1.000 1 A 52.570 1
ATOM 46 O O . PRO 6 6 ? A 10.558 10.770 -4.376 1.000 1 A 52.570 1
ATOM 47 C CG . PRO 6 6 ? A 11.577 13.858 -4.010 1.000 1 A 52.570 1
ATOM 48 C CD . PRO 6 6 ? A 11.844 13.596 -2.529 1.000 1 A 52.570 1
ATOM 49 N N . LEU 7 7 ? A 8.708 10.420 -3.131 1.000 1 A 55.560 1
ATOM 50 C CA . LEU 7 7 ? A 8.394 9.116 -3.680 1.000 1 A 55.560 1
ATOM 51 C C . LEU 7 7 ? A 8.151 9.337 -5.170 1.000 1 A 55.560 1
ATOM 52 C CB . LEU 7 7 ? A 7.167 8.511 -2.973 1.000 1 A 55.560 1
ATOM 53 O O . LEU 7 7 ? A 7.392 10.224 -5.567 1.000 1 A 55.560 1
ATOM 54 C CG . LEU 7 7 ? A 7.417 8.031 -1.531 1.000 1 A 55.560 1
ATOM 55 C CD1 . LEU 7 7 ? A 6.079 7.696 -0.868 1.000 1 A 55.560 1
ATOM 56 C CD2 . LEU 7 7 ? A 8.291 6.776 -1.475 1.000 1 A 55.560 1
ATOM 57 N N . SER 8 8 ? A 8.843 8.570 -6.001 1.000 1 A 61.980 1
ATOM 58 C CA . SER 8 8 ? A 8.675 8.651 -7.446 1.000 1 A 61.980 1
ATOM 59 C C . SER 8 8 ? A 7.216 8.359 -7.811 1.000 1 A 61.980 1
ATOM 60 C CB . SER 8 8 ? A 9.601 7.648 -8.111 1.000 1 A 61.980 1
ATOM 61 O O . SER 8 8 ? A 6.538 7.598 -7.126 1.000 1 A 61.980 1
ATOM 62 O OG . SER 8 8 ? A 10.961 7.940 -7.867 1.000 1 A 61.980 1
ATOM 63 N N . MET 9 9 ? A 6.711 8.918 -8.910 1.000 1 A 56.040 1
ATOM 64 C CA . MET 9 9 ? A 5.304 8.735 -9.311 1.000 1 A 56.040 1
ATOM 65 C C . MET 9 9 ? A 4.883 7.251 -9.399 1.000 1 A 56.040 1
ATOM 66 C CB . MET 9 9 ? A 5.066 9.445 -10.652 1.000 1 A 56.040 1
ATOM 67 O O . MET 9 9 ? A 3.750 6.915 -9.071 1.000 1 A 56.040 1
ATOM 68 C CG . MET 9 9 ? A 5.140 10.973 -10.529 1.000 1 A 56.040 1
ATOM 69 S SD . MET 9 9 ? A 3.752 11.719 -9.627 1.000 1 A 56.040 1
ATOM 70 C CE . MET 9 9 ? A 2.980 12.663 -10.969 1.000 1 A 56.040 1
ATOM 71 N N . TRP 10 10 ? A 5.811 6.348 -9.743 1.000 1 A 59.520 1
ATOM 72 C CA . TRP 10 10 ? A 5.590 4.895 -9.742 1.000 1 A 59.520 1
ATOM 73 C C . TRP 10 10 ? A 5.440 4.303 -8.331 1.000 1 A 59.520 1
ATOM 74 C CB . TRP 10 10 ? A 6.748 4.215 -10.487 1.000 1 A 59.520 1
ATOM 75 O O . TRP 10 10 ? A 4.598 3.439 -8.107 1.000 1 A 59.520 1
ATOM 76 C CG . TRP 10 10 ? A 8.084 4.219 -9.795 1.000 1 A 59.520 1
ATOM 77 C CD1 . TRP 10 10 ? A 9.064 5.134 -9.956 1.000 1 A 59.520 1
ATOM 78 C CD2 . TRP 10 10 ? A 8.631 3.212 -8.888 1.000 1 A 59.520 1
ATOM 79 C CE2 . TRP 10 10 ? A 9.958 3.598 -8.526 1.000 1 A 59.520 1
ATOM 80 C CE3 . TRP 10 10 ? A 8.147 1.999 -8.353 1.000 1 A 59.520 1
ATOM 81 N NE1 . TRP 10 10 ? A 10.158 4.791 -9.181 1.000 1 A 59.520 1
ATOM 82 C CH2 . TRP 10 10 ? A 10.267 1.605 -7.200 1.000 1 A 59.520 1
ATOM 83 C CZ2 . TRP 10 10 ? A 10.764 2.828 -7.676 1.000 1 A 59.520 1
ATOM 84 C CZ3 . TRP 10 10 ? A 8.959 1.201 -7.525 1.000 1 A 59.520 1
ATOM 85 N N . GLN 11 11 ? A 6.212 4.807 -7.366 1.000 1 A 60.460 1
ATOM 86 C CA . GLN 11 11 ? A 6.130 4.435 -5.956 1.000 1 A 60.460 1
ATOM 87 C C . GLN 11 11 ? A 4.754 4.812 -5.410 1.000 1 A 60.460 1
ATOM 88 C CB . GLN 11 11 ? A 7.262 5.135 -5.176 1.000 1 A 60.460 1
ATOM 89 O O . GLN 11 11 ? A 4.069 3.977 -4.831 1.000 1 A 60.460 1
ATOM 90 C CG . GLN 11 11 ? A 8.626 4.547 -5.559 1.000 1 A 60.460 1
ATOM 91 C CD . GLN 11 11 ? A 9.817 5.161 -4.834 1.000 1 A 60.460 1
ATOM 92 N NE2 . GLN 11 11 ? A 10.852 4.413 -4.530 1.000 1 A 60.460 1
ATOM 93 O OE1 . GLN 11 11 ? A 9.880 6.352 -4.594 1.000 1 A 60.460 1
ATOM 94 N N . LEU 12 12 ? A 4.301 6.035 -5.693 1.000 1 A 64.010 1
ATOM 95 C CA . LEU 12 12 ? A 2.978 6.527 -5.302 1.000 1 A 64.010 1
ATOM 96 C C . LEU 12 12 ? A 1.826 5.778 -5.993 1.000 1 A 64.010 1
ATOM 97 C CB . LEU 12 12 ? A 2.906 8.032 -5.609 1.000 1 A 64.010 1
ATOM 98 O O . LEU 12 12 ? A 0.827 5.471 -5.346 1.000 1 A 64.010 1
ATOM 99 C CG . LEU 12 12 ? A 3.827 8.900 -4.735 1.000 1 A 64.010 1
ATOM 100 C CD1 . LEU 12 12 ? A 3.840 10.331 -5.267 1.000 1 A 64.010 1
ATOM 101 C CD2 . LEU 12 12 ? A 3.360 8.932 -3.276 1.000 1 A 64.010 1
ATOM 102 N N . SER 13 13 ? A 1.957 5.445 -7.278 1.000 1 A 63.420 1
ATOM 103 C CA . SER 13 13 ? A 0.933 4.684 -8.008 1.000 1 A 63.420 1
ATOM 104 C C . SER 13 13 ? A 0.827 3.240 -7.509 1.000 1 A 63.420 1
ATOM 105 C CB . SER 13 13 ? A 1.242 4.713 -9.505 1.000 1 A 63.420 1
ATOM 106 O O . SER 13 13 ? A -0.275 2.747 -7.260 1.000 1 A 63.420 1
ATOM 107 O OG . SER 13 13 ? A 0.209 4.078 -10.224 1.000 1 A 63.420 1
ATOM 108 N N . CYS 14 14 ? A 1.963 2.580 -7.266 1.000 1 A 69.100 1
ATOM 109 C CA . CYS 14 14 ? A 1.964 1.230 -6.716 1.000 1 A 69.100 1
ATOM 110 C C . CYS 14 14 ? A 1.402 1.204 -5.291 1.000 1 A 69.100 1
ATOM 111 C CB . CYS 14 14 ? A 3.371 0.645 -6.759 1.000 1 A 69.100 1
ATOM 112 O O . CYS 14 14 ? A 0.538 0.393 -4.979 1.000 1 A 69.100 1
ATOM 113 S SG . CYS 14 14 ? A 3.282 -1.136 -6.490 1.000 1 A 69.100 1
ATOM 114 N N . CYS 15 15 ? A 1.801 2.162 -4.457 1.000 1 A 67.850 1
ATOM 115 C CA . CYS 15 15 ? A 1.206 2.423 -3.150 1.000 1 A 67.850 1
ATOM 116 C C . CYS 15 15 ? A -0.309 2.531 -3.164 1.000 1 A 67.850 1
ATOM 117 C CB . CYS 15 15 ? A 1.726 3.778 -2.700 1.000 1 A 67.850 1
ATOM 118 O O . CYS 15 15 ? A -0.987 1.953 -2.320 1.000 1 A 67.850 1
ATOM 119 S SG . CYS 15 15 ? A 3.301 3.639 -1.936 1.000 1 A 67.850 1
ATOM 120 N N . GLN 16 16 ? A -0.833 3.293 -4.117 1.000 1 A 66.640 1
ATOM 121 C CA . GLN 16 16 ? A -2.260 3.505 -4.255 1.000 1 A 66.640 1
ATOM 122 C C . GLN 16 16 ? A -2.972 2.224 -4.688 1.000 1 A 66.640 1
ATOM 123 C CB . GLN 16 16 ? A -2.448 4.644 -5.251 1.000 1 A 66.640 1
ATOM 124 O O . GLN 16 16 ? A -4.044 1.917 -4.173 1.000 1 A 66.640 1
ATOM 125 C CG . GLN 16 16 ? A -3.916 5.044 -5.361 1.000 1 A 66.640 1
ATOM 126 C CD . GLN 16 16 ? A -4.077 6.349 -6.115 1.000 1 A 66.640 1
ATOM 127 N NE2 . GLN 16 16 ? A -5.226 6.970 -5.999 1.000 1 A 66.640 1
ATOM 128 O OE1 . GLN 16 16 ? A -3.199 6.847 -6.800 1.000 1 A 66.640 1
ATOM 129 N N . ARG 17 17 ? A -2.354 1.438 -5.574 1.000 1 A 66.930 1
ATOM 130 C CA . ARG 17 17 ? A -2.871 0.129 -5.977 1.000 1 A 66.930 1
ATOM 131 C C . ARG 17 17 ? A -2.868 -0.864 -4.816 1.000 1 A 66.930 1
ATOM 132 C CB . ARG 17 17 ? A -2.081 -0.358 -7.195 1.000 1 A 66.930 1
ATOM 133 O O . ARG 17 17 ? A -3.883 -1.501 -4.587 1.000 1 A 66.930 1
ATOM 134 C CG . ARG 17 17 ? A -2.772 -1.557 -7.851 1.000 1 A 66.930 1
ATOM 135 C CD . ARG 17 17 ? A -2.236 -1.732 -9.272 1.000 1 A 66.930 1
ATOM 136 N NE . ARG 17 17 ? A -2.905 -2.849 -9.956 1.000 1 A 66.930 1
ATOM 137 N NH1 . ARG 17 17 ? A -1.694 -2.744 -11.904 1.000 1 A 66.930 1
ATOM 138 N NH2 . ARG 17 17 ? A -3.243 -4.333 -11.639 1.000 1 A 66.930 1
ATOM 139 C CZ . ARG 17 17 ? A -2.613 -3.299 -11.160 1.000 1 A 66.930 1
ATOM 140 N N . LEU 18 18 ? A -1.790 -0.913 -4.033 1.000 1 A 66.260 1
ATOM 141 C CA . LEU 18 18 ? A -1.683 -1.696 -2.795 1.000 1 A 66.260 1
ATOM 142 C C . LEU 18 18 ? A -2.713 -1.266 -1.743 1.000 1 A 66.260 1
ATOM 143 C CB . LEU 18 18 ? A -0.267 -1.507 -2.222 1.000 1 A 66.260 1
ATOM 144 O O . LEU 18 18 ? A -3.247 -2.104 -1.021 1.000 1 A 66.260 1
ATOM 145 C CG . LEU 18 18 ? A 0.853 -2.150 -3.057 1.000 1 A 66.260 1
ATOM 146 C CD1 . LEU 18 18 ? A 2.205 -1.615 -2.590 1.000 1 A 66.260 1
ATOM 147 C CD2 . LEU 18 18 ? A 0.856 -3.655 -2.891 1.000 1 A 66.260 1
ATOM 148 N N . GLN 19 19 ? A -3.005 0.037 -1.664 1.000 1 A 62.710 1
ATOM 149 C CA . GLN 19 19 ? A -4.051 0.566 -0.795 1.000 1 A 62.710 1
ATOM 150 C C . GLN 19 19 ? A -5.417 0.055 -1.230 1.000 1 A 62.710 1
ATOM 151 C CB . GLN 19 19 ? A -4.032 2.104 -0.791 1.000 1 A 62.710 1
ATOM 152 O O . GLN 19 19 ? A -6.133 -0.508 -0.415 1.000 1 A 62.710 1
ATOM 153 C CG . GLN 19 19 ? A -4.688 2.651 0.483 1.000 1 A 62.710 1
ATOM 154 C CD . GLN 19 19 ? A -4.464 4.144 0.692 1.000 1 A 62.710 1
ATOM 155 N NE2 . GLN 19 19 ? A -5.114 4.723 1.677 1.000 1 A 62.710 1
ATOM 156 O OE1 . GLN 19 19 ? A -3.719 4.827 0.009 1.000 1 A 62.710 1
ATOM 157 N N . CYS 20 20 ? A -5.748 0.229 -2.508 1.000 1 A 65.450 1
ATOM 158 C CA . CYS 20 20 ? A -7.039 -0.124 -3.085 1.000 1 A 65.450 1
ATOM 159 C C . CYS 20 20 ? A -7.294 -1.634 -3.157 1.000 1 A 65.450 1
ATOM 160 C CB . CYS 20 20 ? A -7.104 0.492 -4.482 1.000 1 A 65.450 1
ATOM 161 O O . CYS 20 20 ? A -8.444 -2.044 -3.059 1.000 1 A 65.450 1
ATOM 162 S SG . CYS 20 20 ? A -7.335 2.290 -4.522 1.000 1 A 65.450 1
ATOM 163 N N . ASP 21 21 ? A -6.257 -2.462 -3.307 1.000 1 A 64.200 1
ATOM 164 C CA . ASP 21 21 ? A -6.439 -3.912 -3.439 1.000 1 A 64.200 1
ATOM 165 C C . ASP 21 21 ? A -6.874 -4.563 -2.116 1.000 1 A 64.200 1
ATOM 166 C CB . ASP 21 21 ? A -5.170 -4.560 -4.023 1.000 1 A 64.200 1
ATOM 167 O O . ASP 21 21 ? A -7.468 -5.636 -2.136 1.000 1 A 64.200 1
ATOM 168 C CG . ASP 21 21 ? A -5.498 -5.765 -4.911 1.000 1 A 64.200 1
ATOM 169 O OD1 . ASP 21 21 ? A -5.292 -6.915 -4.456 1.000 1 A 64.200 1
ATOM 170 O OD2 . ASP 21 21 ? A -5.910 -5.517 -6.067 1.000 1 A 64.200 1
ATOM 171 N N . GLY 22 22 ? A -6.619 -3.928 -0.956 1.000 1 A 58.540 1
ATOM 172 C CA . GLY 22 22 ? A -7.100 -4.346 0.376 1.000 1 A 58.540 1
ATOM 173 C C . GLY 22 22 ? A -6.668 -5.752 0.834 1.000 1 A 58.540 1
ATOM 174 O O . GLY 22 22 ? A -6.906 -6.146 1.979 1.000 1 A 58.540 1
ATOM 175 N N . ASN 23 23 ? A -6.017 -6.509 -0.046 1.000 1 A 57.490 1
ATOM 176 C CA . ASN 23 23 ? A -5.676 -7.902 0.103 1.000 1 A 57.490 1
ATOM 177 C C . ASN 23 23 ? A -4.169 -8.019 0.317 1.000 1 A 57.490 1
ATOM 178 C CB . ASN 23 23 ? A -6.194 -8.662 -1.126 1.000 1 A 57.490 1
ATOM 179 O O . ASN 23 23 ? A -3.370 -7.979 -0.613 1.000 1 A 57.490 1
ATOM 180 C CG . ASN 23 23 ? A -6.001 -10.159 -0.994 1.000 1 A 57.490 1
ATOM 181 N ND2 . ASN 23 23 ? A -6.492 -10.920 -1.939 1.000 1 A 57.490 1
ATOM 182 O OD1 . ASN 23 23 ? A -5.433 -10.660 -0.032 1.000 1 A 57.490 1
ATOM 183 N N . LEU 24 24 ? A -3.786 -8.179 1.582 1.000 1 A 51.030 1
ATOM 184 C CA . LEU 24 24 ? A -2.398 -8.337 2.019 1.000 1 A 51.030 1
ATOM 185 C C . LEU 24 24 ? A -1.676 -9.532 1.369 1.000 1 A 51.030 1
ATOM 186 C CB . LEU 24 24 ? A -2.404 -8.444 3.556 1.000 1 A 51.030 1
ATOM 187 O O . LEU 24 24 ? A -0.451 -9.517 1.318 1.000 1 A 51.030 1
ATOM 188 C CG . LEU 24 24 ? A -2.490 -7.061 4.235 1.000 1 A 51.030 1
ATOM 189 C CD1 . LEU 24 24 ? A -3.440 -7.073 5.431 1.000 1 A 51.030 1
ATOM 190 C CD2 . LEU 24 24 ? A -1.116 -6.627 4.743 1.000 1 A 51.030 1
ATOM 191 N N . LEU 25 25 ? A -2.403 -10.530 0.850 1.000 1 A 51.650 1
ATOM 192 C CA . LEU 25 25 ? A -1.821 -11.629 0.068 1.000 1 A 51.650 1
ATOM 193 C C . LEU 25 25 ? A -1.491 -11.190 -1.366 1.000 1 A 51.650 1
ATOM 194 C CB . LEU 25 25 ? A -2.771 -12.840 0.088 1.000 1 A 51.650 1
ATOM 195 O O . LEU 25 25 ? A -0.432 -11.551 -1.869 1.000 1 A 51.650 1
ATOM 196 C CG . LEU 25 25 ? A -2.815 -13.554 1.452 1.000 1 A 51.650 1
ATOM 197 C CD1 . LEU 25 25 ? A -4.096 -14.377 1.590 1.000 1 A 51.650 1
ATOM 198 C CD2 . LEU 25 25 ? A -1.619 -14.495 1.620 1.000 1 A 51.650 1
ATOM 199 N N . SER 26 26 ? A -2.314 -10.325 -1.972 1.000 1 A 50.580 1
ATOM 200 C CA . SER 26 26 ? A -2.004 -9.700 -3.263 1.000 1 A 50.580 1
ATOM 201 C C . SER 26 26 ? A -0.796 -8.771 -3.166 1.000 1 A 50.580 1
ATOM 202 C CB . SER 26 26 ? A -3.155 -8.837 -3.783 1.000 1 A 50.580 1
ATOM 203 O O . SER 26 26 ? A -0.049 -8.651 -4.121 1.000 1 A 50.580 1
ATOM 204 O OG . SER 26 26 ? A -4.403 -9.484 -3.898 1.000 1 A 50.580 1
ATOM 205 N N . ILE 27 27 ? A -0.557 -8.125 -2.018 1.000 1 A 53.010 1
ATOM 206 C CA . ILE 27 27 ? A 0.584 -7.209 -1.810 1.000 1 A 53.010 1
ATOM 207 C C . ILE 27 27 ? A 1.937 -7.919 -1.962 1.000 1 A 53.010 1
ATOM 208 C CB . ILE 27 27 ? A 0.455 -6.510 -0.437 1.000 1 A 53.010 1
ATOM 209 O O . ILE 27 27 ? A 2.893 -7.311 -2.437 1.000 1 A 53.010 1
ATOM 210 C CG1 . ILE 27 27 ? A -0.813 -5.624 -0.458 1.000 1 A 53.010 1
ATOM 211 C CG2 . ILE 27 27 ? A 1.751 -5.781 -0.016 1.000 1 A 53.010 1
ATOM 212 C CD1 . ILE 27 27 ? A -1.030 -4.722 0.751 1.000 1 A 53.010 1
ATOM 213 N N . VAL 28 28 ? A 2.012 -9.202 -1.598 1.000 1 A 50.710 1
ATOM 214 C CA . VAL 28 28 ? A 3.212 -10.035 -1.782 1.000 1 A 50.710 1
ATOM 215 C C . VAL 28 28 ? A 3.399 -10.431 -3.258 1.000 1 A 50.710 1
ATOM 216 C CB . VAL 28 28 ? A 3.149 -11.259 -0.842 1.000 1 A 50.710 1
ATOM 217 O O . VAL 28 28 ? A 4.526 -10.647 -3.696 1.000 1 A 50.710 1
ATOM 218 C CG1 . VAL 28 28 ? A 4.389 -12.156 -0.946 1.000 1 A 50.710 1
ATOM 219 C CG2 . VAL 28 28 ? A 3.038 -10.819 0.630 1.000 1 A 50.710 1
ATOM 220 N N . GLU 29 29 ? A 2.319 -10.454 -4.047 1.000 1 A 49.290 1
ATOM 221 C CA . GLU 29 29 ? A 2.339 -10.699 -5.499 1.000 1 A 49.290 1
ATOM 222 C C . GLU 29 29 ? A 2.420 -9.413 -6.344 1.000 1 A 49.290 1
ATOM 223 C CB . GLU 29 29 ? A 1.114 -11.534 -5.907 1.000 1 A 49.290 1
ATOM 224 O O . GLU 29 29 ? A 2.783 -9.463 -7.522 1.000 1 A 49.290 1
ATOM 225 C CG . GLU 29 29 ? A 1.177 -12.966 -5.360 1.000 1 A 49.290 1
ATOM 226 C CD . GLU 29 29 ? A 0.095 -13.845 -6.001 1.000 1 A 49.290 1
ATOM 227 O OE1 . GLU 29 29 ? A 0.435 -14.587 -6.952 1.000 1 A 49.290 1
ATOM 228 O OE2 . GLU 29 29 ? A -1.067 -13.773 -5.539 1.000 1 A 49.290 1
ATOM 229 N N . VAL 30 30 ? A 2.143 -8.241 -5.761 1.000 1 A 53.540 1
ATOM 230 C CA . VAL 30 30 ? A 2.306 -6.926 -6.397 1.000 1 A 53.540 1
ATOM 231 C C . VAL 30 30 ? A 3.783 -6.540 -6.329 1.000 1 A 53.540 1
ATOM 232 C CB . VAL 30 30 ? A 1.329 -5.875 -5.824 1.000 1 A 53.540 1
ATOM 233 O O . VAL 30 30 ? A 4.220 -5.645 -5.609 1.000 1 A 53.540 1
ATOM 234 C CG1 . VAL 30 30 ? A 1.524 -4.460 -6.404 1.000 1 A 53.540 1
ATOM 235 C CG2 . VAL 30 30 ? A -0.129 -6.218 -6.169 1.000 1 A 53.540 1
ATOM 236 N N . VAL 31 31 ? A 4.581 -7.234 -7.136 1.000 1 A 53.130 1
ATOM 237 C CA . VAL 31 31 ? A 5.884 -6.741 -7.572 1.000 1 A 53.130 1
ATOM 238 C C . VAL 31 31 ? A 5.590 -5.492 -8.391 1.000 1 A 53.130 1
ATOM 239 C CB . VAL 31 31 ? A 6.614 -7.809 -8.417 1.000 1 A 53.130 1
ATOM 240 O O . VAL 31 31 ? A 5.128 -5.627 -9.517 1.000 1 A 53.130 1
ATOM 241 C CG1 . VAL 31 31 ? A 7.974 -7.302 -8.917 1.000 1 A 53.130 1
ATOM 242 C CG2 . VAL 31 31 ? A 6.853 -9.087 -7.604 1.000 1 A 53.130 1
ATOM 243 N N . CYS 32 32 ? A 5.788 -4.289 -7.839 1.000 1 A 55.810 1
ATOM 244 C CA . CYS 32 32 ? A 5.675 -3.044 -8.603 1.000 1 A 55.810 1
ATOM 245 C C . CYS 32 32 ? A 6.690 -3.119 -9.758 1.000 1 A 55.810 1
ATOM 246 C CB . CYS 32 32 ? A 5.999 -1.825 -7.715 1.000 1 A 55.810 1
ATOM 247 O O . CYS 32 32 ? A 7.888 -2.944 -9.500 1.000 1 A 55.810 1
ATOM 248 S SG . CYS 32 32 ? A 5.176 -1.677 -6.111 1.000 1 A 55.810 1
ATOM 249 N N . PRO 33 33 ? A 6.288 -3.404 -11.014 1.000 1 A 52.410 1
ATOM 250 C CA . PRO 33 33 ? A 7.252 -3.385 -12.095 1.000 1 A 52.410 1
ATOM 251 C C . PRO 33 33 ? A 7.708 -1.931 -12.221 1.000 1 A 52.410 1
ATOM 252 C CB . PRO 33 33 ? A 6.515 -3.928 -13.319 1.000 1 A 52.410 1
ATOM 253 O O . PRO 33 33 ? A 6.884 -1.016 -12.189 1.000 1 A 52.410 1
ATOM 254 C CG . PRO 33 33 ? A 5.062 -3.524 -13.072 1.000 1 A 52.410 1
ATOM 255 C CD . PRO 33 33 ? A 4.928 -3.462 -11.551 1.000 1 A 52.410 1
ATOM 256 N N . GLN 34 34 ? A 9.018 -1.699 -12.286 1.000 1 A 50.190 1
ATOM 257 C CA . GLN 34 34 ? A 9.570 -0.365 -12.491 1.000 1 A 50.190 1
ATOM 258 C C . GLN 34 34 ? A 9.164 0.091 -13.903 1.000 1 A 50.190 1
ATOM 259 C CB . GLN 34 34 ? A 11.091 -0.420 -12.242 1.000 1 A 50.190 1
ATOM 260 O O . GLN 34 34 ? A 9.889 -0.133 -14.868 1.000 1 A 50.190 1
ATOM 261 C CG . GLN 34 34 ? A 11.725 0.966 -12.050 1.000 1 A 50.190 1
ATOM 262 C CD . GLN 34 34 ? A 13.233 0.899 -11.805 1.000 1 A 50.190 1
ATOM 263 N NE2 . GLN 34 34 ? A 13.842 1.971 -11.344 1.000 1 A 50.190 1
ATOM 264 O OE1 . GLN 34 34 ? A 13.910 -0.089 -12.022 1.000 1 A 50.190 1
ATOM 265 N N . GLU 35 35 ? A 7.953 0.637 -14.048 1.000 1 A 49.730 1
ATOM 266 C CA . GLU 35 35 ? A 7.433 1.072 -15.339 1.000 1 A 49.730 1
ATOM 267 C C . GLU 35 35 ? A 8.291 2.224 -15.853 1.000 1 A 49.730 1
ATOM 268 C CB . GLU 35 35 ? A 5.941 1.445 -15.299 1.000 1 A 49.730 1
ATOM 269 O O . GLU 35 35 ? A 8.444 3.277 -15.227 1.000 1 A 49.730 1
ATOM 270 C CG . GLU 35 35 ? A 5.036 0.204 -15.295 1.000 1 A 49.730 1
ATOM 271 C CD . GLU 35 35 ? A 3.580 0.571 -15.614 1.000 1 A 49.730 1
ATOM 272 O OE1 . GLU 35 35 ? A 3.198 0.438 -16.798 1.000 1 A 49.730 1
ATOM 273 O OE2 . GLU 35 35 ? A 2.865 0.975 -14.669 1.000 1 A 49.730 1
ATOM 274 N N . VAL 36 36 ? A 8.884 1.986 -17.016 1.000 1 A 39.060 1
ATOM 275 C CA . VAL 36 36 ? A 9.691 2.932 -17.771 1.000 1 A 39.060 1
ATOM 276 C C . VAL 36 36 ? A 8.754 4.021 -18.305 1.000 1 A 39.060 1
ATOM 277 C CB . VAL 36 36 ? A 10.521 2.221 -18.878 1.000 1 A 39.060 1
ATOM 278 O O . VAL 36 36 ? A 8.250 3.947 -19.414 1.000 1 A 39.060 1
ATOM 279 C CG1 . VAL 36 36 ? A 11.944 2.792 -18.909 1.000 1 A 39.060 1
ATOM 280 C CG2 . VAL 36 36 ? A 10.643 0.697 -18.703 1.000 1 A 39.060 1
ATOM 281 N N . ASN 37 37 ? A 8.487 5.017 -17.463 1.000 1 A 36.050 1
ATOM 282 C CA . ASN 37 37 ? A 8.113 6.383 -17.822 1.000 1 A 36.050 1
ATOM 283 C C . ASN 37 37 ? A 7.063 6.543 -18.940 1.000 1 A 36.050 1
ATOM 284 C CB . ASN 37 37 ? A 9.442 7.100 -18.156 1.000 1 A 36.050 1
ATOM 285 O O . ASN 37 37 ? A 7.439 6.967 -20.019 1.000 1 A 36.050 1
ATOM 286 C CG . ASN 37 37 ? A 9.357 8.611 -18.173 1.000 1 A 36.050 1
ATOM 287 N ND2 . ASN 37 37 ? A 10.453 9.256 -18.497 1.000 1 A 36.050 1
ATOM 288 O OD1 . ASN 37 37 ? A 8.369 9.237 -17.828 1.000 1 A 36.050 1
ATOM 289 N N . PHE 38 38 ? A 5.765 6.325 -18.694 1.000 1 A 32.290 1
ATOM 290 C CA . PHE 38 38 ? A 4.712 6.943 -19.520 1.000 1 A 32.290 1
ATOM 291 C C . PHE 38 38 ? A 3.406 7.143 -18.718 1.000 1 A 32.290 1
ATOM 292 C CB . PHE 38 38 ? A 4.506 6.177 -20.860 1.000 1 A 32.290 1
ATOM 293 O O . PHE 38 38 ? A 2.674 6.205 -18.447 1.000 1 A 32.290 1
ATOM 294 C CG . PHE 38 38 ? A 5.032 6.907 -22.102 1.000 1 A 32.290 1
ATOM 295 C CD1 . PHE 38 38 ? A 4.198 7.785 -22.822 1.000 1 A 32.290 1
ATOM 296 C CD2 . PHE 38 38 ? A 6.351 6.717 -22.561 1.000 1 A 32.290 1
ATOM 297 C CE1 . PHE 38 38 ? A 4.704 8.541 -23.897 1.000 1 A 32.290 1
ATOM 298 C CE2 . PHE 38 38 ? A 6.874 7.495 -23.609 1.000 1 A 32.290 1
ATOM 299 C CZ . PHE 38 38 ? A 6.052 8.420 -24.272 1.000 1 A 32.290 1
ATOM 300 N N . VAL 39 39 ? A 3.110 8.411 -18.392 1.000 1 A 32.870 1
ATOM 301 C CA . VAL 39 39 ? A 1.751 8.983 -18.242 1.000 1 A 32.870 1
ATOM 302 C C . VAL 39 39 ? A 0.873 8.459 -17.090 1.000 1 A 32.870 1
ATOM 303 C CB . VAL 39 39 ? A 0.999 8.893 -19.597 1.000 1 A 32.870 1
ATOM 304 O O . VAL 39 39 ? A 0.076 7.552 -17.273 1.000 1 A 32.870 1
ATOM 305 C CG1 . VAL 39 39 ? A -0.339 9.649 -19.592 1.000 1 A 32.870 1
ATOM 306 C CG2 . VAL 39 39 ? A 1.822 9.518 -20.734 1.000 1 A 32.870 1
ATOM 307 N N . ALA 40 40 ? A 0.871 9.163 -15.947 1.000 1 A 32.870 1
ATOM 308 C CA . ALA 40 40 ? A -0.331 9.277 -15.100 1.000 1 A 32.870 1
ATOM 309 C C . ALA 40 40 ? A -0.277 10.474 -14.114 1.000 1 A 32.870 1
ATOM 310 C CB . ALA 40 40 ? A -0.602 7.959 -14.350 1.000 1 A 32.870 1
ATOM 311 O O . ALA 40 40 ? A -0.191 10.279 -12.903 1.000 1 A 32.870 1
ATOM 312 N N . PRO 41 41 ? A -0.386 11.737 -14.575 1.000 1 A 35.890 1
ATOM 313 C CA . PRO 41 41 ? A -0.656 12.885 -13.699 1.000 1 A 35.890 1
ATOM 314 C C . PRO 41 41 ? A -2.134 12.962 -13.238 1.000 1 A 35.890 1
ATOM 315 C CB . PRO 41 41 ? A -0.202 14.103 -14.511 1.000 1 A 35.890 1
ATOM 316 O O . PRO 41 41 ? A -2.591 14.009 -12.791 1.000 1 A 35.890 1
ATOM 317 C CG . PRO 41 41 ? A -0.520 13.689 -15.948 1.000 1 A 35.890 1
ATOM 318 C CD . PRO 41 41 ? A -0.292 12.175 -15.961 1.000 1 A 35.890 1
ATOM 319 N N . VAL 42 42 ? A -2.902 11.870 -13.333 1.000 1 A 35.630 1
ATOM 320 C CA . VAL 42 42 ? A -4.371 11.849 -13.181 1.000 1 A 35.630 1
ATOM 321 C C . VAL 42 42 ? A -4.798 10.980 -11.990 1.000 1 A 35.630 1
ATOM 322 C CB . VAL 42 42 ? A -5.073 11.469 -14.517 1.000 1 A 35.630 1
ATOM 323 O O . VAL 42 42 ? A -5.726 10.203 -12.103 1.000 1 A 35.630 1
ATOM 324 C CG1 . VAL 42 42 ? A -6.603 11.649 -14.504 1.000 1 A 35.630 1
ATOM 325 C CG2 . VAL 42 42 ? A -4.576 12.360 -15.669 1.000 1 A 35.630 1
ATOM 326 N N . LEU 43 43 ? A -4.114 11.065 -10.843 1.000 1 A 38.320 1
ATOM 327 C CA . LEU 43 43 ? A -4.581 10.487 -9.560 1.000 1 A 38.320 1
ATOM 328 C C . LEU 43 43 ? A -4.146 11.312 -8.325 1.000 1 A 38.320 1
ATOM 329 C CB . LEU 43 43 ? A -4.192 8.988 -9.461 1.000 1 A 38.320 1
ATOM 330 O O . LEU 43 43 ? A -4.258 10.862 -7.189 1.000 1 A 38.320 1
ATOM 331 C CG . LEU 43 43 ? A -5.260 8.014 -10.028 1.000 1 A 38.320 1
ATOM 332 C CD1 . LEU 43 43 ? A -4.643 7.041 -11.031 1.000 1 A 38.320 1
ATOM 333 C CD2 . LEU 43 43 ? A -5.969 7.191 -8.963 1.000 1 A 38.320 1
ATOM 334 N N . LEU 44 44 ? A -3.690 12.557 -8.526 1.000 1 A 40.080 1
ATOM 335 C CA . LEU 44 44 ? A -3.235 13.456 -7.451 1.000 1 A 40.080 1
ATOM 336 C C . LEU 44 44 ? A -4.375 14.117 -6.651 1.000 1 A 40.080 1
ATOM 337 C CB . LEU 44 44 ? A -2.276 14.505 -8.052 1.000 1 A 40.080 1
ATOM 338 O O . LEU 44 44 ? A -4.125 14.718 -5.611 1.000 1 A 40.080 1
ATOM 339 C CG . LEU 44 44 ? A -0.820 14.008 -8.123 1.000 1 A 40.080 1
ATOM 340 C CD1 . LEU 44 44 ? A -0.024 14.850 -9.119 1.000 1 A 40.080 1
ATOM 341 C CD2 . LEU 44 44 ? A -0.130 14.107 -6.759 1.000 1 A 40.080 1
ATOM 342 N N . THR 45 45 ? A -5.628 13.996 -7.088 1.000 1 A 41.040 1
ATOM 343 C CA . THR 45 45 ? A -6.784 14.654 -6.450 1.000 1 A 41.040 1
ATOM 344 C C . THR 45 45 ? A -7.525 13.784 -5.431 1.000 1 A 41.040 1
ATOM 345 C CB . THR 45 45 ? A -7.736 15.214 -7.515 1.000 1 A 41.040 1
ATOM 346 O O . THR 45 45 ? A -8.337 14.307 -4.672 1.000 1 A 41.040 1
ATOM 347 C CG2 . THR 45 45 ? A -7.175 16.505 -8.114 1.000 1 A 41.040 1
ATOM 348 O OG1 . THR 45 45 ? A -7.878 14.294 -8.576 1.000 1 A 41.040 1
ATOM 349 N N . THR 46 46 ? A -7.199 12.491 -5.321 1.000 1 A 45.120 1
ATOM 350 C CA . THR 46 46 ? A -7.811 11.569 -4.337 1.000 1 A 45.120 1
ATOM 351 C C . THR 46 46 ? A -6.858 11.185 -3.198 1.000 1 A 45.120 1
ATOM 352 C CB . THR 46 46 ? A -8.454 10.330 -4.995 1.000 1 A 45.120 1
ATOM 353 O O . THR 46 46 ? A -7.183 10.344 -2.367 1.000 1 A 45.120 1
ATOM 354 C CG2 . THR 46 46 ? A -9.792 9.979 -4.341 1.000 1 A 45.120 1
ATOM 355 O OG1 . THR 46 46 ? A -8.733 10.556 -6.358 1.000 1 A 45.120 1
ATOM 356 N N . ILE 47 47 ? A -5.701 11.849 -3.091 1.000 1 A 47.380 1
ATOM 357 C CA . ILE 47 47 ? A -4.750 11.737 -1.967 1.000 1 A 47.380 1
ATOM 358 C C . ILE 47 47 ? A -5.019 12.874 -0.956 1.000 1 A 47.380 1
ATOM 359 C CB . ILE 47 47 ? A -3.281 11.623 -2.468 1.000 1 A 47.380 1
ATOM 360 O O . ILE 47 47 ? A -4.130 13.565 -0.484 1.000 1 A 47.380 1
ATOM 361 C CG1 . ILE 47 47 ? A -3.120 10.459 -3.480 1.000 1 A 47.380 1
ATOM 362 C CG2 . ILE 47 47 ? A -2.310 11.420 -1.282 1.000 1 A 47.380 1
ATOM 363 C CD1 . ILE 47 47 ? A -1.781 10.456 -4.232 1.000 1 A 47.380 1
ATOM 364 N N . SER 48 48 ? A -6.291 13.126 -0.633 1.000 1 A 40.360 1
ATOM 365 C CA . SER 48 48 ? A -6.703 14.021 0.472 1.000 1 A 40.360 1
ATOM 366 C C . SER 48 48 ? A -7.341 13.260 1.641 1.000 1 A 40.360 1
ATOM 367 C CB . SER 48 48 ? A -7.579 15.175 -0.040 1.000 1 A 40.360 1
ATOM 368 O O . SER 48 48 ? A -7.890 13.863 2.557 1.000 1 A 40.360 1
ATOM 369 O OG . SER 48 48 ? A -6.769 16.299 -0.314 1.000 1 A 40.360 1
ATOM 370 N N . LYS 49 49 ? A -7.261 11.920 1.635 1.000 1 A 41.990 1
ATOM 371 C CA . LYS 49 49 ? A -7.828 11.048 2.682 1.000 1 A 41.990 1
ATOM 372 C C . LYS 49 49 ? A -6.883 9.943 3.184 1.000 1 A 41.990 1
ATOM 373 C CB . LYS 49 49 ? A -9.181 10.473 2.214 1.000 1 A 41.990 1
ATOM 374 O O . LYS 49 49 ? A -7.337 9.022 3.852 1.000 1 A 41.990 1
ATOM 375 C CG . LYS 49 49 ? A -10.285 11.534 2.084 1.000 1 A 41.990 1
ATOM 376 C CD . LYS 49 49 ? A -11.624 10.850 1.776 1.000 1 A 41.990 1
ATOM 377 C CE . LYS 49 49 ? A -12.755 11.876 1.639 1.000 1 A 41.990 1
ATOM 378 N NZ . LYS 49 49 ? A -14.034 11.207 1.289 1.000 1 A 41.990 1
ATOM 379 N N . ILE 50 50 ? A -5.573 10.008 2.916 1.000 1 A 52.950 1
ATOM 380 C CA . ILE 50 50 ? A -4.623 9.007 3.443 1.000 1 A 52.950 1
ATOM 381 C C . ILE 50 50 ? A -4.213 9.407 4.867 1.000 1 A 52.950 1
ATOM 382 C CB . ILE 50 50 ? A -3.436 8.733 2.490 1.000 1 A 52.950 1
ATOM 383 O O . ILE 50 50 ? A -3.210 10.077 5.096 1.000 1 A 52.950 1
ATOM 384 C CG1 . ILE 50 50 ? A -3.943 8.433 1.059 1.000 1 A 52.950 1
ATOM 385 C CG2 . ILE 50 50 ? A -2.614 7.545 3.037 1.000 1 A 52.950 1
ATOM 386 C CD1 . ILE 50 50 ? A -2.837 8.074 0.059 1.000 1 A 52.950 1
ATOM 387 N N . GLN 51 51 ? A -5.032 9.007 5.837 1.000 1 A 45.450 1
ATOM 388 C CA . GLN 51 51 ? A -4.894 9.304 7.266 1.000 1 A 45.450 1
ATOM 389 C C . GLN 51 51 ? A -3.822 8.480 8.003 1.000 1 A 45.450 1
ATOM 390 C CB . GLN 51 51 ? A -6.283 9.181 7.936 1.000 1 A 45.450 1
ATOM 391 O O . GLN 51 51 ? A -3.928 8.265 9.210 1.000 1 A 45.450 1
ATOM 392 C CG . GLN 51 51 ? A -6.874 10.557 8.269 1.000 1 A 45.450 1
ATOM 393 C CD . GLN 51 51 ? A -7.966 10.498 9.334 1.000 1 A 45.450 1
ATOM 394 N NE2 . GLN 51 51 ? A -8.623 11.603 9.607 1.000 1 A 45.450 1
ATOM 395 O OE1 . GLN 51 51 ? A -8.244 9.493 9.961 1.000 1 A 45.450 1
ATOM 396 N N . SER 52 52 ? A -2.772 7.985 7.344 1.000 1 A 50.290 1
ATOM 397 C CA . SER 52 52 ? A -1.821 7.165 8.093 1.000 1 A 50.290 1
ATOM 398 C C . SER 52 52 ? A -0.418 7.116 7.519 1.000 1 A 50.290 1
ATOM 399 C CB . SER 52 52 ? A -2.435 5.777 8.298 1.000 1 A 50.290 1
ATOM 400 O O . SER 52 52 ? A -0.161 6.506 6.486 1.000 1 A 50.290 1
ATOM 401 O OG . SER 52 52 ? A -2.744 5.658 9.673 1.000 1 A 50.290 1
ATOM 402 N N . ALA 53 53 ? A 0.516 7.698 8.274 1.000 1 A 51.130 1
ATOM 403 C CA . ALA 53 53 ? A 1.955 7.604 8.056 1.000 1 A 51.130 1
ATOM 404 C C . ALA 53 53 ? A 2.436 6.154 7.869 1.000 1 A 51.130 1
ATOM 405 C CB . ALA 53 53 ? A 2.644 8.255 9.262 1.000 1 A 51.130 1
ATOM 406 O O . ALA 53 53 ? A 3.419 5.926 7.174 1.000 1 A 51.130 1
ATOM 407 N N . ALA 54 54 ? A 1.730 5.161 8.416 1.000 1 A 54.730 1
ATOM 408 C CA . ALA 54 54 ? A 2.107 3.770 8.221 1.000 1 A 54.730 1
ATOM 409 C C . ALA 54 54 ? A 1.674 3.153 6.872 1.000 1 A 54.730 1
ATOM 410 C CB . ALA 54 54 ? A 1.778 2.959 9.467 1.000 1 A 54.730 1
ATOM 411 O O . ALA 54 54 ? A 2.260 2.154 6.473 1.000 1 A 54.730 1
ATOM 412 N N . MET 55 55 ? A 0.781 3.792 6.102 1.000 1 A 59.600 1
ATOM 413 C CA . MET 55 55 ? A 0.548 3.443 4.690 1.000 1 A 59.600 1
ATOM 414 C C . MET 55 55 ? A 1.779 3.785 3.840 1.000 1 A 59.600 1
ATOM 415 C CB . MET 55 55 ? A -0.687 4.197 4.163 1.000 1 A 59.600 1
ATOM 416 O O . MET 55 55 ? A 2.224 2.988 3.023 1.000 1 A 59.600 1
ATOM 417 C CG . MET 55 55 ? A -1.078 3.734 2.759 1.000 1 A 59.600 1
ATOM 418 S SD . MET 55 55 ? A -1.742 2.062 2.760 1.000 1 A 59.600 1
ATOM 419 C CE . MET 55 55 ? A -1.304 1.574 1.084 1.000 1 A 59.600 1
ATOM 420 N N . LEU 56 56 ? A 2.384 4.951 4.096 1.000 1 A 56.560 1
ATOM 421 C CA . LEU 56 56 ? A 3.632 5.387 3.461 1.000 1 A 56.560 1
ATOM 422 C C . LEU 56 56 ? A 4.835 4.520 3.881 1.000 1 A 56.560 1
ATOM 423 C CB . LEU 56 56 ? A 3.875 6.869 3.805 1.000 1 A 56.560 1
ATOM 424 O O . LEU 56 56 ? A 5.745 4.299 3.080 1.000 1 A 56.560 1
ATOM 425 C CG . LEU 56 56 ? A 2.906 7.848 3.116 1.000 1 A 56.560 1
ATOM 426 C CD1 . LEU 56 56 ? A 3.000 9.225 3.774 1.000 1 A 56.560 1
ATOM 427 C CD2 . LEU 56 56 ? A 3.233 8.009 1.631 1.000 1 A 56.560 1
ATOM 428 N N . LEU 57 57 ? A 4.829 3.990 5.111 1.000 1 A 59.950 1
ATOM 429 C CA . LEU 57 57 ? A 5.840 3.032 5.580 1.000 1 A 59.950 1
ATOM 430 C C . LEU 57 57 ? A 5.682 1.656 4.918 1.000 1 A 59.950 1
ATOM 431 C CB . LEU 57 57 ? A 5.801 2.905 7.115 1.000 1 A 59.950 1
ATOM 432 O O . LEU 57 57 ? A 6.679 1.095 4.474 1.000 1 A 59.950 1
ATOM 433 C CG . LEU 57 57 ? A 6.257 4.160 7.883 1.000 1 A 59.950 1
ATOM 434 C CD1 . LEU 57 57 ? A 5.961 4.012 9.377 1.000 1 A 59.950 1
ATOM 435 C CD2 . LEU 57 57 ? A 7.759 4.403 7.733 1.000 1 A 59.950 1
ATOM 436 N N . LEU 58 58 ? A 4.450 1.146 4.795 1.000 1 A 59.960 1
ATOM 437 C CA . LEU 58 58 ? A 4.130 -0.099 4.079 1.000 1 A 59.960 1
ATOM 438 C C . LEU 58 58 ? A 4.543 -0.023 2.607 1.000 1 A 59.960 1
ATOM 439 C CB . LEU 58 58 ? A 2.616 -0.359 4.196 1.000 1 A 59.960 1
ATOM 440 O O . LEU 58 58 ? A 5.235 -0.895 2.097 1.000 1 A 59.960 1
ATOM 441 C CG . LEU 58 58 ? A 2.217 -1.065 5.499 1.000 1 A 59.960 1
ATOM 442 C CD1 . LEU 58 58 ? A 0.698 -1.046 5.667 1.000 1 A 59.960 1
ATOM 443 C CD2 . LEU 58 58 ? A 2.687 -2.523 5.462 1.000 1 A 59.960 1
ATOM 444 N N . CYS 59 59 ? A 4.198 1.081 1.964 1.000 1 A 60.990 1
ATOM 445 C CA . CYS 59 59 ? A 4.659 1.463 0.643 1.000 1 A 60.990 1
ATOM 446 C C . CYS 59 59 ? A 6.171 1.384 0.463 1.000 1 A 60.990 1
ATOM 447 C CB . CYS 59 59 ? A 4.221 2.904 0.502 1.000 1 A 60.990 1
ATOM 448 O O . CYS 59 59 ? A 6.657 0.676 -0.411 1.000 1 A 60.990 1
ATOM 449 S SG . CYS 59 59 ? A 2.602 3.003 -0.194 1.000 1 A 60.990 1
ATOM 450 N N . SER 60 60 ? A 6.920 2.092 1.309 1.000 1 A 58.730 1
ATOM 451 C CA . SER 60 60 ? A 8.384 2.139 1.231 1.000 1 A 58.730 1
ATOM 452 C C . SER 60 60 ? A 9.010 0.747 1.399 1.000 1 A 58.730 1
ATOM 453 C CB . SER 60 60 ? A 8.920 3.092 2.303 1.000 1 A 58.730 1
ATOM 454 O O . SER 60 60 ? A 10.038 0.454 0.793 1.000 1 A 58.730 1
ATOM 455 O OG . SER 60 60 ? A 8.367 4.389 2.148 1.000 1 A 58.730 1
ATOM 456 N N . LEU 61 61 ? A 8.360 -0.129 2.171 1.000 1 A 55.090 1
ATOM 457 C CA . LEU 61 61 ? A 8.759 -1.522 2.363 1.000 1 A 55.090 1
ATOM 458 C C . LEU 61 61 ? A 8.497 -2.409 1.138 1.000 1 A 55.090 1
ATOM 459 C CB . LEU 61 61 ? A 8.029 -2.067 3.605 1.000 1 A 55.090 1
ATOM 460 O O . LEU 61 61 ? A 9.363 -3.201 0.784 1.000 1 A 55.090 1
ATOM 461 C CG . LEU 61 61 ? A 8.986 -2.379 4.771 1.000 1 A 55.090 1
ATOM 462 C CD1 . LEU 61 61 ? A 8.575 -1.617 6.028 1.000 1 A 55.090 1
ATOM 463 C CD2 . LEU 61 61 ? A 8.979 -3.875 5.043 1.000 1 A 55.090 1
ATOM 464 N N . VAL 62 62 ? A 7.345 -2.261 0.478 1.000 1 A 54.740 1
ATOM 465 C CA . VAL 62 62 ? A 6.955 -3.060 -0.707 1.000 1 A 54.740 1
ATOM 466 C C . VAL 62 62 ? A 7.697 -2.614 -1.976 1.000 1 A 54.740 1
ATOM 467 C CB . VAL 62 62 ? A 5.425 -2.996 -0.900 1.000 1 A 54.740 1
ATOM 468 O O . VAL 62 62 ? A 7.938 -3.394 -2.889 1.000 1 A 54.740 1
ATOM 469 C CG1 . VAL 62 62 ? A 4.960 -3.762 -2.144 1.000 1 A 54.740 1
ATOM 470 C CG2 . VAL 62 62 ? A 4.687 -3.615 0.298 1.000 1 A 54.740 1
ATOM 471 N N . ILE 63 63 ? A 8.118 -1.354 -2.014 1.000 1 A 54.730 1
ATOM 472 C CA . ILE 63 63 ? A 8.873 -0.742 -3.114 1.000 1 A 54.730 1
ATOM 473 C C . ILE 63 63 ? A 10.357 -1.165 -3.125 1.000 1 A 54.730 1
ATOM 474 C CB . ILE 63 63 ? A 8.652 0.775 -2.963 1.000 1 A 54.730 1
ATOM 475 O O . ILE 63 63 ? A 11.063 -0.945 -4.114 1.000 1 A 54.730 1
ATOM 476 C CG1 . ILE 63 63 ? A 7.213 1.132 -3.412 1.000 1 A 54.730 1
ATOM 477 C CG2 . ILE 63 63 ? A 9.658 1.629 -3.725 1.000 1 A 54.730 1
ATOM 478 C CD1 . ILE 63 63 ? A 6.758 2.519 -2.955 1.000 1 A 54.730 1
ATOM 479 N N . THR 64 64 ? A 10.848 -1.773 -2.040 1.000 1 A 53.470 1
ATOM 480 C CA . THR 64 64 ? A 12.231 -2.255 -1.944 1.000 1 A 53.470 1
ATOM 481 C C . THR 64 64 ? A 12.328 -3.660 -2.577 1.000 1 A 53.470 1
ATOM 482 C CB . THR 64 64 ? A 12.726 -2.240 -0.488 1.000 1 A 53.470 1
ATOM 483 O O . THR 64 64 ? A 11.563 -4.537 -2.186 1.000 1 A 53.470 1
ATOM 484 C CG2 . THR 64 64 ? A 14.248 -2.354 -0.406 1.000 1 A 53.470 1
ATOM 485 O OG1 . THR 64 64 ? A 12.437 -1.006 0.134 1.000 1 A 53.470 1
ATOM 486 N N . PRO 65 65 ? A 13.227 -3.902 -3.556 1.000 1 A 43.180 1
ATOM 487 C CA . PRO 65 65 ? A 13.259 -5.117 -4.387 1.000 1 A 43.180 1
ATOM 488 C C . PRO 65 65 ? A 13.377 -6.452 -3.601 1.000 1 A 43.180 1
ATOM 489 C CB . PRO 65 65 ? A 14.409 -4.892 -5.387 1.000 1 A 43.180 1
ATOM 490 O O . PRO 65 65 ? A 13.816 -6.457 -2.447 1.000 1 A 43.180 1
ATOM 491 C CG . PRO 65 65 ? A 15.254 -3.783 -4.774 1.000 1 A 43.180 1
ATOM 492 C CD . PRO 65 65 ? A 14.236 -2.961 -4.003 1.000 1 A 43.180 1
ATOM 493 N N . PRO 66 66 ? A 13.030 -7.602 -4.231 1.000 1 A 48.530 1
ATOM 494 C CA . PRO 66 66 ? A 12.689 -8.904 -3.612 1.000 1 A 48.530 1
ATOM 495 C C . PRO 66 66 ? A 13.819 -9.632 -2.857 1.000 1 A 48.530 1
ATOM 496 C CB . PRO 66 66 ? A 12.138 -9.764 -4.762 1.000 1 A 48.530 1
ATOM 497 O O . PRO 66 66 ? A 13.674 -10.785 -2.458 1.000 1 A 48.530 1
ATOM 498 C CG . PRO 66 66 ? A 12.822 -9.186 -5.994 1.000 1 A 48.530 1
ATOM 499 C CD . PRO 66 66 ? A 12.828 -7.701 -5.670 1.000 1 A 48.530 1
ATOM 500 N N . THR 67 67 ? A 14.957 -8.986 -2.619 1.000 1 A 49.390 1
ATOM 501 C CA . THR 67 67 ? A 16.028 -9.503 -1.753 1.000 1 A 49.390 1
ATOM 502 C C . THR 67 67 ? A 15.742 -9.289 -0.264 1.000 1 A 49.390 1
ATOM 503 C CB . THR 67 67 ? A 17.371 -8.878 -2.142 1.000 1 A 49.390 1
ATOM 504 O O . THR 67 67 ? A 16.436 -9.850 0.581 1.000 1 A 49.390 1
ATOM 505 C CG2 . THR 67 67 ? A 17.845 -9.402 -3.498 1.000 1 A 49.390 1
ATOM 506 O OG1 . THR 67 67 ? A 17.246 -7.478 -2.263 1.000 1 A 49.390 1
ATOM 507 N N . THR 68 68 ? A 14.688 -8.535 0.066 1.000 1 A 50.900 1
ATOM 508 C CA . THR 68 68 ? A 14.268 -8.217 1.442 1.000 1 A 50.900 1
ATOM 509 C C . THR 68 68 ? A 13.005 -8.972 1.884 1.000 1 A 50.900 1
ATOM 510 C CB . THR 68 68 ? A 14.145 -6.691 1.685 1.000 1 A 50.900 1
ATOM 511 O O . THR 68 68 ? A 12.332 -8.531 2.816 1.000 1 A 50.900 1
ATOM 512 C CG2 . THR 68 68 ? A 14.984 -6.278 2.896 1.000 1 A 50.900 1
ATOM 513 O OG1 . THR 68 68 ? A 14.628 -5.911 0.610 1.000 1 A 50.900 1
ATOM 514 N N . ASN 69 69 ? A 12.681 -10.108 1.245 1.000 1 A 51.730 1
ATOM 515 C CA . ASN 69 69 ? A 11.469 -10.903 1.511 1.000 1 A 51.730 1
ATOM 516 C C . ASN 69 69 ? A 11.242 -11.157 3.009 1.000 1 A 51.730 1
ATOM 517 C CB . ASN 69 69 ? A 11.522 -12.221 0.709 1.000 1 A 51.730 1
ATOM 518 O O . ASN 69 69 ? A 10.175 -10.853 3.523 1.000 1 A 51.730 1
ATOM 519 C CG . ASN 69 69 ? A 11.197 -12.027 -0.764 1.000 1 A 51.730 1
ATOM 520 N ND2 . ASN 69 69 ? A 11.633 -12.919 -1.620 1.000 1 A 51.730 1
ATOM 521 O OD1 . ASN 69 69 ? A 10.564 -11.073 -1.173 1.000 1 A 51.730 1
ATOM 522 N N . THR 70 70 ? A 12.275 -11.524 3.768 1.000 1 A 54.630 1
ATOM 523 C CA . THR 70 70 ? A 12.121 -11.813 5.205 1.000 1 A 54.630 1
ATOM 524 C C . THR 70 70 ? A 11.726 -10.588 6.046 1.000 1 A 54.630 1
ATOM 525 C CB . THR 70 70 ? A 13.420 -12.417 5.756 1.000 1 A 54.630 1
ATOM 526 O O . THR 70 70 ? A 11.012 -10.722 7.044 1.000 1 A 54.630 1
ATOM 527 C CG2 . THR 70 70 ? A 13.200 -13.211 7.041 1.000 1 A 54.630 1
ATOM 528 O OG1 . THR 70 70 ? A 13.991 -13.300 4.815 1.000 1 A 54.630 1
ATOM 529 N N . ALA 71 71 ? A 12.163 -9.383 5.662 1.000 1 A 51.640 1
ATOM 530 C CA . ALA 71 71 ? A 11.813 -8.147 6.366 1.000 1 A 51.640 1
ATOM 531 C C . ALA 71 71 ? A 10.429 -7.631 5.943 1.000 1 A 51.640 1
ATOM 532 C CB . ALA 71 71 ? A 12.904 -7.099 6.128 1.000 1 A 51.640 1
ATOM 533 O O . ALA 71 71 ? A 9.640 -7.239 6.801 1.000 1 A 51.640 1
ATOM 534 N N . ALA 72 72 ? A 10.112 -7.700 4.645 1.000 1 A 54.170 1
ATOM 535 C CA . ALA 72 72 ? A 8.803 -7.338 4.110 1.000 1 A 54.170 1
ATOM 536 C C . ALA 72 72 ? A 7.694 -8.243 4.658 1.000 1 A 54.170 1
ATOM 537 C CB . ALA 72 72 ? A 8.875 -7.352 2.579 1.000 1 A 54.170 1
ATOM 538 O O . ALA 72 72 ? A 6.679 -7.740 5.136 1.000 1 A 54.170 1
ATOM 539 N N . GLU 73 73 ? A 7.928 -9.553 4.709 1.000 1 A 52.890 1
ATOM 540 C CA . GLU 73 73 ? A 7.010 -10.529 5.300 1.000 1 A 52.890 1
ATOM 541 C C . GLU 73 73 ? A 6.820 -10.292 6.804 1.000 1 A 52.890 1
ATOM 542 C CB . GLU 73 73 ? A 7.548 -11.947 5.058 1.000 1 A 52.890 1
ATOM 543 O O . GLU 73 73 ? A 5.690 -10.278 7.288 1.000 1 A 52.890 1
ATOM 544 C CG . GLU 73 73 ? A 7.449 -12.375 3.586 1.000 1 A 52.890 1
ATOM 545 C CD . GLU 73 73 ? A 8.135 -13.731 3.371 1.000 1 A 52.890 1
ATOM 546 O OE1 . GLU 73 73 ? A 7.394 -14.710 3.142 1.000 1 A 52.890 1
ATOM 547 O OE2 . GLU 73 73 ? A 9.385 -13.796 3.486 1.000 1 A 52.890 1
ATOM 548 N N . SER 74 74 ? A 7.899 -10.035 7.554 1.000 1 A 52.480 1
ATOM 549 C CA . SER 74 74 ? A 7.826 -9.785 9.004 1.000 1 A 52.480 1
ATOM 550 C C . SER 74 74 ? A 7.075 -8.497 9.338 1.000 1 A 52.480 1
ATOM 551 C CB . SER 74 74 ? A 9.228 -9.704 9.610 1.000 1 A 52.480 1
ATOM 552 O O . SER 74 74 ? A 6.298 -8.449 10.298 1.000 1 A 52.480 1
ATOM 553 O OG . SER 74 74 ? A 9.868 -10.958 9.523 1.000 1 A 52.480 1
ATOM 554 N N . THR 75 75 ? A 7.272 -7.445 8.547 1.000 1 A 55.040 1
ATOM 555 C CA . THR 75 75 ? A 6.549 -6.185 8.719 1.000 1 A 55.040 1
ATOM 556 C C . THR 75 75 ? A 5.095 -6.319 8.275 1.000 1 A 55.040 1
ATOM 557 C CB . THR 75 75 ? A 7.270 -5.052 7.989 1.000 1 A 55.040 1
ATOM 558 O O . THR 75 75 ? A 4.214 -5.857 8.995 1.000 1 A 55.040 1
ATOM 559 C CG2 . THR 75 75 ? A 6.579 -3.710 8.197 1.000 1 A 55.040 1
ATOM 560 O OG1 . THR 75 75 ? A 8.576 -4.910 8.498 1.000 1 A 55.040 1
ATOM 561 N N . LEU 76 76 ? A 4.810 -7.036 7.187 1.000 1 A 52.330 1
ATOM 562 C CA . LEU 76 76 ? A 3.450 -7.337 6.734 1.000 1 A 52.330 1
ATOM 563 C C . LEU 76 76 ? A 2.678 -8.184 7.767 1.000 1 A 52.330 1
ATOM 564 C CB . LEU 76 76 ? A 3.574 -7.989 5.345 1.000 1 A 52.330 1
ATOM 565 O O . LEU 76 76 ? A 1.540 -7.860 8.108 1.000 1 A 52.330 1
ATOM 566 C CG . LEU 76 76 ? A 2.247 -8.136 4.584 1.000 1 A 52.330 1
ATOM 567 C CD1 . LEU 76 76 ? A 2.413 -7.711 3.125 1.000 1 A 52.330 1
ATOM 568 C CD2 . LEU 76 76 ? A 1.737 -9.576 4.614 1.000 1 A 52.330 1
ATOM 569 N N . LEU 77 77 ? A 3.334 -9.176 8.378 1.000 1 A 52.860 1
ATOM 570 C CA . LEU 77 77 ? A 2.831 -9.937 9.530 1.000 1 A 52.860 1
ATOM 571 C C . LEU 77 77 ? A 2.611 -9.055 10.765 1.000 1 A 52.860 1
ATOM 572 C CB . LEU 77 77 ? A 3.836 -11.058 9.865 1.000 1 A 52.860 1
ATOM 573 O O . LEU 77 77 ? A 1.673 -9.287 11.526 1.000 1 A 52.860 1
ATOM 574 C CG . LEU 77 77 ? A 3.630 -12.328 9.022 1.000 1 A 52.860 1
ATOM 575 C CD1 . LEU 77 77 ? A 4.916 -13.148 8.947 1.000 1 A 52.860 1
ATOM 576 C CD2 . LEU 77 77 ? A 2.555 -13.214 9.663 1.000 1 A 52.860 1
ATOM 577 N N . THR 78 78 ? A 3.451 -8.043 10.977 1.000 1 A 57.560 1
ATOM 578 C CA . THR 78 78 ? A 3.309 -7.094 12.091 1.000 1 A 57.560 1
ATOM 579 C C . THR 78 78 ? A 2.130 -6.148 11.868 1.000 1 A 57.560 1
ATOM 580 C CB . THR 78 78 ? A 4.612 -6.321 12.329 1.000 1 A 57.560 1
ATOM 581 O O . THR 78 78 ? A 1.335 -5.953 12.783 1.000 1 A 57.560 1
ATOM 582 C CG2 . THR 78 78 ? A 4.522 -5.372 13.524 1.000 1 A 57.560 1
ATOM 583 O OG1 . THR 78 78 ? A 5.638 -7.241 12.625 1.000 1 A 57.560 1
ATOM 584 N N . PHE 79 79 ? A 1.940 -5.632 10.653 1.000 1 A 55.590 1
ATOM 585 C CA . PHE 79 79 ? A 0.770 -4.830 10.290 1.000 1 A 55.590 1
ATOM 586 C C . PHE 79 79 ? A -0.531 -5.638 10.377 1.000 1 A 55.590 1
ATOM 587 C CB . PHE 79 79 ? A 0.988 -4.219 8.899 1.000 1 A 55.590 1
ATOM 588 O O . PHE 79 79 ? A -1.515 -5.162 10.944 1.000 1 A 55.590 1
ATOM 589 C CG . PHE 79 79 ? A 1.783 -2.932 8.968 1.000 1 A 55.590 1
ATOM 590 C CD1 . PHE 79 79 ? A 1.158 -1.784 9.474 1.000 1 A 55.590 1
ATOM 591 C CD2 . PHE 79 79 ? A 3.132 -2.867 8.574 1.000 1 A 55.590 1
ATOM 592 C CE1 . PHE 79 79 ? A 1.879 -0.591 9.600 1.000 1 A 55.590 1
ATOM 593 C CE2 . PHE 79 79 ? A 3.844 -1.657 8.659 1.000 1 A 55.590 1
ATOM 594 C CZ . PHE 79 79 ? A 3.216 -0.514 9.174 1.000 1 A 55.590 1
ATOM 595 N N . HIS 80 80 ? A -0.509 -6.899 9.941 1.000 1 A 53.180 1
ATOM 596 C CA . HIS 80 80 ? A -1.630 -7.822 10.114 1.000 1 A 53.180 1
ATOM 597 C C . HIS 80 80 ? A -1.936 -8.090 11.602 1.000 1 A 53.180 1
ATOM 598 C CB . HIS 80 80 ? A -1.308 -9.110 9.345 1.000 1 A 53.180 1
ATOM 599 O O . HIS 80 80 ? A -3.096 -8.070 12.016 1.000 1 A 53.180 1
ATOM 600 C CG . HIS 80 80 ? A -2.471 -10.061 9.277 1.000 1 A 53.180 1
ATOM 601 C CD2 . HIS 80 80 ? A -3.491 -10.037 8.365 1.000 1 A 53.180 1
ATOM 602 N ND1 . HIS 80 80 ? A -2.717 -11.113 10.129 1.000 1 A 53.180 1
ATOM 603 C CE1 . HIS 80 80 ? A -3.857 -11.706 9.736 1.000 1 A 53.180 1
ATOM 604 N NE2 . HIS 80 80 ? A -4.370 -11.079 8.670 1.000 1 A 53.180 1
ATOM 605 N N . LYS 81 81 ? A -0.904 -8.268 12.442 1.000 1 A 54.350 1
ATOM 606 C CA . LYS 81 81 ? A -1.045 -8.420 13.905 1.000 1 A 54.350 1
ATOM 607 C C . LYS 81 81 ? A -1.547 -7.154 14.605 1.000 1 A 54.350 1
ATOM 608 C CB . LYS 81 81 ? A 0.293 -8.853 14.522 1.000 1 A 54.350 1
ATOM 609 O O . LYS 81 81 ? A -2.221 -7.266 15.623 1.000 1 A 54.350 1
ATOM 610 C CG . LYS 81 81 ? A 0.572 -10.351 14.336 1.000 1 A 54.350 1
ATOM 611 C CD . LYS 81 81 ? A 1.984 -10.684 14.833 1.000 1 A 54.350 1
ATOM 612 C CE . LYS 81 81 ? A 2.283 -12.172 14.629 1.000 1 A 54.350 1
ATOM 613 N NZ . LYS 81 81 ? A 3.652 -12.517 15.089 1.000 1 A 54.350 1
ATOM 614 N N . LEU 82 82 ? A -1.257 -5.969 14.067 1.000 1 A 55.610 1
ATOM 615 C CA . LEU 82 82 ? A -1.732 -4.680 14.585 1.000 1 A 55.610 1
ATOM 616 C C . LEU 82 82 ? A -3.192 -4.369 14.205 1.000 1 A 55.610 1
ATOM 617 C CB . LEU 82 82 ? A -0.758 -3.568 14.142 1.000 1 A 55.610 1
ATOM 618 O O . LEU 82 82 ? A -3.678 -3.276 14.493 1.000 1 A 55.610 1
ATOM 619 C CG . LEU 82 82 ? A 0.583 -3.571 14.901 1.000 1 A 55.610 1
ATOM 620 C CD1 . LEU 82 82 ? A 1.571 -2.637 14.201 1.000 1 A 55.610 1
ATOM 621 C CD2 . LEU 82 82 ? A 0.426 -3.095 16.348 1.000 1 A 55.610 1
ATOM 622 N N . GLY 83 83 ? A -3.905 -5.300 13.560 1.000 1 A 46.720 1
ATOM 623 C CA . GLY 83 83 ? A -5.301 -5.103 13.163 1.000 1 A 46.720 1
ATOM 624 C C . GLY 83 83 ? A -5.475 -4.072 12.045 1.000 1 A 46.720 1
ATOM 625 O O . GLY 83 83 ? A -6.594 -3.614 11.803 1.000 1 A 46.720 1
ATOM 626 N N . TRP 84 84 ? A -4.389 -3.705 11.353 1.000 1 A 52.690 1
ATOM 627 C CA . TRP 84 84 ? A -4.436 -2.820 10.198 1.000 1 A 52.690 1
ATOM 628 C C . TRP 84 84 ? A -5.043 -3.563 9.015 1.000 1 A 52.690 1
ATOM 629 C CB . TRP 84 84 ? A -3.046 -2.259 9.880 1.000 1 A 52.690 1
ATOM 630 O O . TRP 84 84 ? A -4.361 -4.221 8.232 1.000 1 A 52.690 1
ATOM 631 C CG . TRP 84 84 ? A -2.706 -0.990 10.585 1.000 1 A 52.690 1
ATOM 632 C CD1 . TRP 84 84 ? A -2.965 -0.682 11.877 1.000 1 A 52.690 1
ATOM 633 C CD2 . TRP 84 84 ? A -2.101 0.193 9.998 1.000 1 A 52.690 1
ATOM 634 C CE2 . TRP 84 84 ? A -2.052 1.210 10.996 1.000 1 A 52.690 1
ATOM 635 C CE3 . TRP 84 84 ? A -1.629 0.511 8.707 1.000 1 A 52.690 1
ATOM 636 N NE1 . TRP 84 84 ? A -2.569 0.617 12.126 1.000 1 A 52.690 1
ATOM 637 C CH2 . TRP 84 84 ? A -1.171 2.789 9.418 1.000 1 A 52.690 1
ATOM 638 C CZ2 . TRP 84 84 ? A -1.578 2.494 10.724 1.000 1 A 52.690 1
ATOM 639 C CZ3 . TRP 84 84 ? A -1.182 1.806 8.413 1.000 1 A 52.690 1
ATOM 640 N N . ARG 85 85 ? A -6.362 -3.444 8.879 1.000 1 A 47.460 1
ATOM 641 C CA . ARG 85 85 ? A -7.008 -3.652 7.590 1.000 1 A 47.460 1
ATOM 642 C C . ARG 85 85 ? A -6.693 -2.427 6.753 1.000 1 A 47.460 1
ATOM 643 C CB . ARG 85 85 ? A -8.513 -3.893 7.753 1.000 1 A 47.460 1
ATOM 644 O O . ARG 85 85 ? A -7.061 -1.317 7.134 1.000 1 A 47.460 1
ATOM 645 C CG . ARG 85 85 ? A -8.740 -5.204 8.516 1.000 1 A 47.460 1
ATOM 646 C CD . ARG 85 85 ? A -10.194 -5.661 8.420 1.000 1 A 47.460 1
ATOM 647 N NE . ARG 85 85 ? A -10.358 -6.990 9.038 1.000 1 A 47.460 1
ATOM 648 N NH1 . ARG 85 85 ? A -12.429 -7.477 8.177 1.000 1 A 47.460 1
ATOM 649 N NH2 . ARG 85 85 ? A -11.382 -8.976 9.457 1.000 1 A 47.460 1
ATOM 650 C CZ . ARG 85 85 ? A -11.386 -7.803 8.888 1.000 1 A 47.460 1
ATOM 651 N N . LEU 86 86 ? A -6.004 -2.631 5.639 1.000 1 A 53.120 1
ATOM 652 C CA . LEU 86 86 ? A -5.959 -1.641 4.576 1.000 1 A 53.120 1
ATOM 653 C C . LEU 86 86 ? A -7.404 -1.472 4.101 1.000 1 A 53.120 1
ATOM 654 C CB . LEU 86 86 ? A -5.005 -2.135 3.472 1.000 1 A 53.120 1
ATOM 655 O O . LEU 86 86 ? A -7.905 -2.272 3.318 1.000 1 A 53.120 1
ATOM 656 C CG . LEU 86 86 ? A -3.524 -2.123 3.896 1.000 1 A 53.120 1
ATOM 657 C CD1 . LEU 86 86 ? A -2.681 -2.861 2.868 1.000 1 A 53.120 1
ATOM 658 C CD2 . LEU 86 86 ? A -2.998 -0.697 4.004 1.000 1 A 53.120 1
ATOM 659 N N . GLN 87 87 ? A -8.121 -0.504 4.678 1.000 1 A 43.550 1
ATOM 660 C CA . GLN 87 87 ? A -9.343 -0.004 4.068 1.000 1 A 43.550 1
ATOM 661 C C . GLN 87 87 ? A -8.899 0.567 2.732 1.000 1 A 43.550 1
ATOM 662 C CB . GLN 87 87 ? A -10.041 1.051 4.944 1.000 1 A 43.550 1
ATOM 663 O O . GLN 87 87 ? A -8.184 1.574 2.687 1.000 1 A 43.550 1
ATOM 664 C CG . GLN 87 87 ? A -11.035 0.395 5.911 1.000 1 A 43.550 1
ATOM 665 C CD . GLN 87 87 ? A -11.688 1.393 6.863 1.000 1 A 43.550 1
ATOM 666 N NE2 . GLN 87 87 ? A -11.769 1.074 8.137 1.000 1 A 43.550 1
ATOM 667 O OE1 . GLN 87 87 ? A -12.138 2.468 6.512 1.000 1 A 43.550 1
ATOM 668 N N . GLY 88 88 ? A -9.243 -0.159 1.674 1.000 1 A 46.420 1
ATOM 669 C CA . GLY 88 88 ? A -9.045 0.315 0.326 1.000 1 A 46.420 1
ATOM 670 C C . GLY 88 88 ? A -9.773 1.621 0.095 1.000 1 A 46.420 1
ATOM 671 O O . GLY 88 88 ? A -10.636 2.035 0.876 1.000 1 A 46.420 1
ATOM 672 N N . CYS 89 89 ? A -9.360 2.280 -0.981 1.000 1 A 52.040 1
ATOM 673 C CA . CYS 89 89 ? A -10.263 3.191 -1.651 1.000 1 A 52.040 1
ATOM 674 C C . CYS 89 89 ? A -11.604 2.469 -1.938 1.000 1 A 52.040 1
ATOM 675 C CB . CYS 89 89 ? A -9.561 3.706 -2.913 1.000 1 A 52.040 1
ATOM 676 O O . CYS 89 89 ? A -12.616 3.192 -1.955 1.000 1 A 52.040 1
ATOM 677 S SG . CYS 89 89 ? A -9.341 2.474 -4.226 1.000 1 A 52.040 1
ATOM 678 O OXT . CYS 89 89 ? A -11.599 1.222 -2.116 1.000 1 A 52.040 1

loop_
_atom_type.symbol
C
N
O
S

loop_
_ma_entry_associated_files.id
_ma_entry_associated_files.entry_id
_ma_entry_associated_files.file_url
_ma_entry_associated_files.file_type
_ma_entry_associated_files.file_format
_ma_entry_associated_files.file_content
_ma_entry_associated_files.details
1 ma-ornl-sphdiv-00022 https://modelarchive.org/api/projects/ma-ornl-sphdiv-00022?type=materials_procedures__accompanying_data_file_name archive zip 'archive with multiple files' .

loop_
_ma_associated_archive_file_details.id
_ma_associated_archive_file_details.archive_file_id
_ma_associated_archive_file_details.file_path
_ma_associated_archive_file_details.file_format
_ma_associated_archive_file_details.file_content
_ma_associated_archive_file_details.description
1 1 ma-ornl-sphdiv-00022_predicted_aligned_error_v1.cif cif 'local pairwise QA scores' 'Predicted aligned error'

loop_
_ma_qa_metric.id
_ma_qa_metric.name
_ma_qa_metric.description
_ma_qa_metric.type
_ma_qa_metric.mode
_ma_qa_metric.type_other_details
_ma_qa_metric.software_group_id
1 pLDDT . pLDDT local . 1
2 pLDDT . pLDDT global . 1
3 PAE . PAE local-pairwise . 1

loop_
_ma_qa_metric_global.ordinal_id
_ma_qa_metric_global.model_id
_ma_qa_metric_global.metric_id
_ma_qa_metric_global.metric_value
1 1 2 51.850

loop_
_ma_qa_metric_local.ordinal_id
_ma_qa_metric_local.model_id
_ma_qa_metric_local.label_asym_id
_ma_qa_metric_local.label_seq_id
_ma_qa_metric_local.label_comp_id
_ma_qa_metric_local.metric_id
_ma_qa_metric_local.metric_value
1 1 A 1 MET 1 41.540
2 1 A 2 GLY 1 34.040
3 1 A 3 PRO 1 41.490
4 1 A 4 LEU 1 50.050
5 1 A 5 TRP 1 52.060
6 1 A 6 PRO 1 52.570
7 1 A 7 LEU 1 55.560
8 1 A 8 SER 1 61.980
9 1 A 9 MET 1 56.040
10 1 A 10 TRP 1 59.520
11 1 A 11 GLN 1 60.460
12 1 A 12 LEU 1 64.010
13 1 A 13 SER 1 63.420
14 1 A 14 CYS 1 69.100
15 1 A 15 CYS 1 67.850
16 1 A 16 GLN 1 66.640
17 1 A 17 ARG 1 66.930
18 1 A 18 LEU 1 66.260
19 1 A 19 GLN 1 62.710
20 1 A 20 CYS 1 65.450
21 1 A 21 ASP 1 64.200
22 1 A 22 GLY 1 58.540
23 1 A 23 ASN 1 57.490
24 1 A 24 LEU 1 51.030
25 1 A 25 LEU 1 51.650
26 1 A 26 SER 1 50.580
27 1 A 27 ILE 1 53.010
28 1 A 28 VAL 1 50.710
29 1 A 29 GLU 1 49.290
30 1 A 30 VAL 1 53.540
31 1 A 31 VAL 1 53.130
32 1 A 32 CYS 1 55.810
33 1 A 33 PRO 1 52.410
34 1 A 34 GLN 1 50.190
35 1 A 35 GLU 1 49.730
36 1 A 36 VAL 1 39.060
37 1 A 37 ASN 1 36.050
38 1 A 38 PHE 1 32.290
39 1 A 39 VAL 1 32.870
40 1 A 40 ALA 1 32.870
41 1 A 41 PRO 1 35.890
42 1 A 42 VAL 1 35.630
43 1 A 43 LEU 1 38.320
44 1 A 44 LEU 1 40.080
45 1 A 45 THR 1 41.040
46 1 A 46 THR 1 45.120
47 1 A 47 ILE 1 47.380
48 1 A 48 SER 1 40.360
49 1 A 49 LYS 1 41.990
50 1 A 50 ILE 1 52.950
51 1 A 51 GLN 1 45.450
52 1 A 52 SER 1 50.290
53 1 A 53 ALA 1 51.130
54 1 A 54 ALA 1 54.730
55 1 A 55 MET 1 59.600
56 1 A 56 LEU 1 56.560
57 1 A 57 LEU 1 59.950
58 1 A 58 LEU 1 59.960
59 1 A 59 CYS 1 60.990
60 1 A 60 SER 1 58.730
61 1 A 61 LEU 1 55.090
62 1 A 62 VAL 1 54.740
63 1 A 63 ILE 1 54.730
64 1 A 64 THR 1 53.470
65 1 A 65 PRO 1 43.180
66 1 A 66 PRO 1 48.530
67 1 A 67 THR 1 49.390
68 1 A 68 THR 1 50.900
69 1 A 69 ASN 1 51.730
70 1 A 70 THR 1 54.630
71 1 A 71 ALA 1 51.640
72 1 A 72 ALA 1 54.170
73 1 A 73 GLU 1 52.890
74 1 A 74 SER 1 52.480
75 1 A 75 THR 1 55.040
76 1 A 76 LEU 1 52.330
77 1 A 77 LEU 1 52.860
78 1 A 78 THR 1 57.560
79 1 A 79 PHE 1 55.590
80 1 A 80 HIS 1 53.180
81 1 A 81 LYS 1 54.350
82 1 A 82 LEU 1 55.610
83 1 A 83 GLY 1 46.720
84 1 A 84 TRP 1 52.690
85 1 A 85 ARG 1 47.460
86 1 A 86 LEU 1 53.120
87 1 A 87 GLN 1 43.550
88 1 A 88 GLY 1 46.420
89 1 A 89 CYS 1 52.040

_database_2.database_id ModelArchive
_database_2.database_code ma-ornl-sphdiv-00022
_database_2.pdbx_DOI 10.5452/ma-ornl-sphdiv-00022

_pdbx_database_status.entry_id ma-ornl-sphdiv-00022
_pdbx_database_status.date_coordinates 2022-09-28:17:24
_pdbx_database_status.status_code REL

loop_
_pdbx_contact_author.id
_pdbx_contact_author.name_salutation
_pdbx_contact_author.name_first
_pdbx_contact_author.name_last
_pdbx_contact_author.name_mi
_pdbx_contact_author.email
_pdbx_contact_author.address_1
_pdbx_contact_author.address_2
_pdbx_contact_author.address_3
1 Dr. Mu Gao . mu.gao@gatech.edu 'Center for the Study of Systems Biology, Georgia Institute of Technology, Atlanta, GA USA' . .
7 Dr. Ada Sedova . sedovaaa@ornl.gov 'Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN USA' . .

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 2022-09-28
2 'Structure model' 1 1 2023-06-08
3 'Structure model' 1 2 2023-06-22
4 'Structure model' 1 3 2023-07-17
5 'Structure model' 1 4 2023-07-23

loop_
_pdbx_audit_revision_details.ordinal
_pdbx_audit_revision_details.revision_ordinal
_pdbx_audit_revision_details.data_content_type
_pdbx_audit_revision_details.provider
_pdbx_audit_revision_details.type
_pdbx_audit_revision_details.description
1 1 'Structure model' repository 'Initial release' ?

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' 'Database references'
2 2 'Structure model' 'Source and taxonomy'
3 3 'Structure model' 'Version format compliance'
4 4 'Structure model' Other
5 5 '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 2 'Structure model' ma_target_ref_db_details
2 3 'Structure model' audit_conform
3 4 'Structure model' ma_associated_archive_file_details
4 5 'Structure model' exptl

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 2 'Structure model' '_ma_target_ref_db_details.ncbi_taxonomy_id'
2 2 'Structure model' '_ma_target_ref_db_details.organism_scientific'
3 3 'Structure model' '_audit_conform.dict_location'
4 3 'Structure model' '_audit_conform.dict_version'
5 4 'Structure model' '_ma_associated_archive_file_details.file_path'
6 5 'Structure model' '_exptl.entry_id'
7 5 'Structure model' '_exptl.method'