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- 1b9g.cif +1845 -0
- 1b9g_critical_residues.tsv +65 -0
- 1b9g_interact_scores.json +1 -0
- 1b9g_metadata.json +5 -0
- 1b9g_pymol_commands.pml +52 -0
- 1b9g_summary.json +20 -0
- 1bqt.cif +0 -0
- 1bqt_critical_residues.tsv +78 -0
- 1bqt_interact_scores.json +1 -0
- 1bqt_metadata.json +5 -0
- 1bqt_pymol_commands.pml +52 -0
- 1bqt_summary.json +20 -0
- 1h59.cif +0 -0
- 1h59_critical_residues.tsv +107 -0
- 1h59_interact_scores.json +1 -0
- 1h59_metadata.json +5 -0
- 1h59_pymol_commands.pml +52 -0
- 1h59_summary.json +20 -0
- 1imx.cif +0 -0
- 1imx_critical_residues.tsv +64 -0
- 1imx_interact_scores.json +1 -0
- 1imx_metadata.json +5 -0
- 1imx_pymol_commands.pml +52 -0
- 1imx_summary.json +20 -0
- 1tgr.cif +0 -0
- 1tgr_critical_residues.tsv +112 -0
- 1tgr_interact_scores.json +1 -0
- 1tgr_metadata.json +5 -0
- 1tgr_pymol_commands.pml +52 -0
- 1tgr_summary.json +20 -0
- 2k86.cif +0 -0
- 2k86_critical_residues.tsv +111 -0
- 2k86_interact_scores.json +2 -0
- 2k86_metadata.json +5 -0
- 2k86_pymol_commands.pml +52 -0
- 2k86_summary.json +20 -0
- 2ldu.cif +0 -0
- 2ldu_critical_residues.tsv +133 -0
- 2ldu_interact_scores.json +1 -0
- 2ldu_metadata.json +5 -0
- 2ldu_pymol_commands.pml +52 -0
- 2ldu_summary.json +20 -0
- 2lqh.cif +0 -0
- 2lqh_critical_residues.tsv +147 -0
- 2lqh_interact_scores.json +1 -0
- 2lqh_metadata.json +5 -0
- 2lqh_pymol_commands.pml +52 -0
- 2lqh_summary.json +20 -0
- 2lqi.cif +0 -0
- 2lqi_critical_residues.tsv +147 -0
1b9g.cif
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|
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
| 1 |
+
data_1B9G
|
| 2 |
+
#
|
| 3 |
+
_entry.id 1B9G
|
| 4 |
+
#
|
| 5 |
+
_audit_conform.dict_name mmcif_pdbx.dic
|
| 6 |
+
_audit_conform.dict_version 5.398
|
| 7 |
+
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
|
| 8 |
+
#
|
| 9 |
+
loop_
|
| 10 |
+
_database_2.database_id
|
| 11 |
+
_database_2.database_code
|
| 12 |
+
_database_2.pdbx_database_accession
|
| 13 |
+
_database_2.pdbx_DOI
|
| 14 |
+
PDB 1B9G pdb_00001b9g 10.2210/pdb1b9g/pdb
|
| 15 |
+
RCSB RCSB000473 ? ?
|
| 16 |
+
WWPDB D_1000000473 ? ?
|
| 17 |
+
#
|
| 18 |
+
loop_
|
| 19 |
+
_pdbx_audit_revision_history.ordinal
|
| 20 |
+
_pdbx_audit_revision_history.data_content_type
|
| 21 |
+
_pdbx_audit_revision_history.major_revision
|
| 22 |
+
_pdbx_audit_revision_history.minor_revision
|
| 23 |
+
_pdbx_audit_revision_history.revision_date
|
| 24 |
+
1 'Structure model' 1 0 1999-02-23
|
| 25 |
+
2 'Structure model' 1 1 2008-04-26
|
| 26 |
+
3 'Structure model' 1 2 2011-07-13
|
| 27 |
+
4 'Structure model' 1 3 2022-02-16
|
| 28 |
+
5 'Structure model' 1 4 2023-12-27
|
| 29 |
+
6 'Structure model' 1 5 2024-11-13
|
| 30 |
+
#
|
| 31 |
+
_pdbx_audit_revision_details.ordinal 1
|
| 32 |
+
_pdbx_audit_revision_details.revision_ordinal 1
|
| 33 |
+
_pdbx_audit_revision_details.data_content_type 'Structure model'
|
| 34 |
+
_pdbx_audit_revision_details.provider repository
|
| 35 |
+
_pdbx_audit_revision_details.type 'Initial release'
|
| 36 |
+
_pdbx_audit_revision_details.description ?
|
| 37 |
+
_pdbx_audit_revision_details.details ?
|
| 38 |
+
#
|
| 39 |
+
loop_
|
| 40 |
+
_pdbx_audit_revision_group.ordinal
|
| 41 |
+
_pdbx_audit_revision_group.revision_ordinal
|
| 42 |
+
_pdbx_audit_revision_group.data_content_type
|
| 43 |
+
_pdbx_audit_revision_group.group
|
| 44 |
+
1 2 'Structure model' 'Version format compliance'
|
| 45 |
+
2 3 'Structure model' 'Version format compliance'
|
| 46 |
+
3 4 'Structure model' 'Data collection'
|
| 47 |
+
4 4 'Structure model' 'Database references'
|
| 48 |
+
5 4 'Structure model' 'Derived calculations'
|
| 49 |
+
6 5 'Structure model' 'Data collection'
|
| 50 |
+
7 6 'Structure model' 'Structure summary'
|
| 51 |
+
#
|
| 52 |
+
loop_
|
| 53 |
+
_pdbx_audit_revision_category.ordinal
|
| 54 |
+
_pdbx_audit_revision_category.revision_ordinal
|
| 55 |
+
_pdbx_audit_revision_category.data_content_type
|
| 56 |
+
_pdbx_audit_revision_category.category
|
| 57 |
+
1 4 'Structure model' database_2
|
| 58 |
+
2 4 'Structure model' pdbx_nmr_software
|
| 59 |
+
3 4 'Structure model' pdbx_struct_assembly
|
| 60 |
+
4 4 'Structure model' pdbx_struct_oper_list
|
| 61 |
+
5 5 'Structure model' chem_comp_atom
|
| 62 |
+
6 5 'Structure model' chem_comp_bond
|
| 63 |
+
7 6 'Structure model' pdbx_entry_details
|
| 64 |
+
8 6 'Structure model' pdbx_modification_feature
|
| 65 |
+
#
|
| 66 |
+
loop_
|
| 67 |
+
_pdbx_audit_revision_item.ordinal
|
| 68 |
+
_pdbx_audit_revision_item.revision_ordinal
|
| 69 |
+
_pdbx_audit_revision_item.data_content_type
|
| 70 |
+
_pdbx_audit_revision_item.item
|
| 71 |
+
1 4 'Structure model' '_database_2.pdbx_DOI'
|
| 72 |
+
2 4 'Structure model' '_database_2.pdbx_database_accession'
|
| 73 |
+
3 4 'Structure model' '_pdbx_nmr_software.name'
|
| 74 |
+
#
|
| 75 |
+
_pdbx_database_status.status_code REL
|
| 76 |
+
_pdbx_database_status.entry_id 1B9G
|
| 77 |
+
_pdbx_database_status.recvd_initial_deposition_date 1999-02-11
|
| 78 |
+
_pdbx_database_status.deposit_site PDBE
|
| 79 |
+
_pdbx_database_status.process_site RCSB
|
| 80 |
+
_pdbx_database_status.SG_entry .
|
| 81 |
+
_pdbx_database_status.pdb_format_compatible Y
|
| 82 |
+
_pdbx_database_status.status_code_mr ?
|
| 83 |
+
_pdbx_database_status.status_code_sf ?
|
| 84 |
+
_pdbx_database_status.status_code_cs ?
|
| 85 |
+
_pdbx_database_status.status_code_nmr_data ?
|
| 86 |
+
_pdbx_database_status.methods_development_category ?
|
| 87 |
+
#
|
| 88 |
+
loop_
|
| 89 |
+
_audit_author.name
|
| 90 |
+
_audit_author.pdbx_ordinal
|
| 91 |
+
'De Wolf, E.' 1
|
| 92 |
+
'Gill, R.' 2
|
| 93 |
+
'Geddes, S.' 3
|
| 94 |
+
'Pitts, J.' 4
|
| 95 |
+
'Wollmer, A.' 5
|
| 96 |
+
'Grotzinger, J.' 6
|
| 97 |
+
#
|
| 98 |
+
_citation.id primary
|
| 99 |
+
_citation.title 'Solution structure of a mini IGF-1.'
|
| 100 |
+
_citation.journal_abbrev 'Protein Sci.'
|
| 101 |
+
_citation.journal_volume 5
|
| 102 |
+
_citation.page_first 2193
|
| 103 |
+
_citation.page_last 2202
|
| 104 |
+
_citation.year 1996
|
| 105 |
+
_citation.journal_id_ASTM PRCIEI
|
| 106 |
+
_citation.country US
|
| 107 |
+
_citation.journal_id_ISSN 0961-8368
|
| 108 |
+
_citation.journal_id_CSD 0795
|
| 109 |
+
_citation.book_publisher ?
|
| 110 |
+
_citation.pdbx_database_id_PubMed 8931138
|
| 111 |
+
_citation.pdbx_database_id_DOI ?
|
| 112 |
+
#
|
| 113 |
+
loop_
|
| 114 |
+
_citation_author.citation_id
|
| 115 |
+
_citation_author.name
|
| 116 |
+
_citation_author.ordinal
|
| 117 |
+
_citation_author.identifier_ORCID
|
| 118 |
+
primary 'De Wolf, E.' 1 ?
|
| 119 |
+
primary 'Gill, R.' 2 ?
|
| 120 |
+
primary 'Geddes, S.' 3 ?
|
| 121 |
+
primary 'Pitts, J.' 4 ?
|
| 122 |
+
primary 'Wollmer, A.' 5 ?
|
| 123 |
+
primary 'Grotzinger, J.' 6 ?
|
| 124 |
+
#
|
| 125 |
+
_entity.id 1
|
| 126 |
+
_entity.type polymer
|
| 127 |
+
_entity.src_method nat
|
| 128 |
+
_entity.pdbx_description 'PROTEIN (GROWTH FACTOR IGF-1)'
|
| 129 |
+
_entity.formula_weight 6312.325
|
| 130 |
+
_entity.pdbx_number_of_molecules 1
|
| 131 |
+
_entity.pdbx_ec ?
|
| 132 |
+
_entity.pdbx_mutation ?
|
| 133 |
+
_entity.pdbx_fragment ?
|
| 134 |
+
_entity.details 'C-REGION DELETED'
|
| 135 |
+
#
|
| 136 |
+
_entity_poly.entity_id 1
|
| 137 |
+
_entity_poly.type 'polypeptide(L)'
|
| 138 |
+
_entity_poly.nstd_linkage no
|
| 139 |
+
_entity_poly.nstd_monomer no
|
| 140 |
+
_entity_poly.pdbx_seq_one_letter_code GPETLCGAELVDALQFVCGDRGFYFNKPGIVDECCFRSCDLRRLEMYCAPLKPAKSA
|
| 141 |
+
_entity_poly.pdbx_seq_one_letter_code_can GPETLCGAELVDALQFVCGDRGFYFNKPGIVDECCFRSCDLRRLEMYCAPLKPAKSA
|
| 142 |
+
_entity_poly.pdbx_strand_id A
|
| 143 |
+
_entity_poly.pdbx_target_identifier ?
|
| 144 |
+
#
|
| 145 |
+
loop_
|
| 146 |
+
_entity_poly_seq.entity_id
|
| 147 |
+
_entity_poly_seq.num
|
| 148 |
+
_entity_poly_seq.mon_id
|
| 149 |
+
_entity_poly_seq.hetero
|
| 150 |
+
1 1 GLY n
|
| 151 |
+
1 2 PRO n
|
| 152 |
+
1 3 GLU n
|
| 153 |
+
1 4 THR n
|
| 154 |
+
1 5 LEU n
|
| 155 |
+
1 6 CYS n
|
| 156 |
+
1 7 GLY n
|
| 157 |
+
1 8 ALA n
|
| 158 |
+
1 9 GLU n
|
| 159 |
+
1 10 LEU n
|
| 160 |
+
1 11 VAL n
|
| 161 |
+
1 12 ASP n
|
| 162 |
+
1 13 ALA n
|
| 163 |
+
1 14 LEU n
|
| 164 |
+
1 15 GLN n
|
| 165 |
+
1 16 PHE n
|
| 166 |
+
1 17 VAL n
|
| 167 |
+
1 18 CYS n
|
| 168 |
+
1 19 GLY n
|
| 169 |
+
1 20 ASP n
|
| 170 |
+
1 21 ARG n
|
| 171 |
+
1 22 GLY n
|
| 172 |
+
1 23 PHE n
|
| 173 |
+
1 24 TYR n
|
| 174 |
+
1 25 PHE n
|
| 175 |
+
1 26 ASN n
|
| 176 |
+
1 27 LYS n
|
| 177 |
+
1 28 PRO n
|
| 178 |
+
1 29 GLY n
|
| 179 |
+
1 30 ILE n
|
| 180 |
+
1 31 VAL n
|
| 181 |
+
1 32 ASP n
|
| 182 |
+
1 33 GLU n
|
| 183 |
+
1 34 CYS n
|
| 184 |
+
1 35 CYS n
|
| 185 |
+
1 36 PHE n
|
| 186 |
+
1 37 ARG n
|
| 187 |
+
1 38 SER n
|
| 188 |
+
1 39 CYS n
|
| 189 |
+
1 40 ASP n
|
| 190 |
+
1 41 LEU n
|
| 191 |
+
1 42 ARG n
|
| 192 |
+
1 43 ARG n
|
| 193 |
+
1 44 LEU n
|
| 194 |
+
1 45 GLU n
|
| 195 |
+
1 46 MET n
|
| 196 |
+
1 47 TYR n
|
| 197 |
+
1 48 CYS n
|
| 198 |
+
1 49 ALA n
|
| 199 |
+
1 50 PRO n
|
| 200 |
+
1 51 LEU n
|
| 201 |
+
1 52 LYS n
|
| 202 |
+
1 53 PRO n
|
| 203 |
+
1 54 ALA n
|
| 204 |
+
1 55 LYS n
|
| 205 |
+
1 56 SER n
|
| 206 |
+
1 57 ALA n
|
| 207 |
+
#
|
| 208 |
+
_entity_src_nat.entity_id 1
|
| 209 |
+
_entity_src_nat.pdbx_src_id 1
|
| 210 |
+
_entity_src_nat.pdbx_alt_source_flag sample
|
| 211 |
+
_entity_src_nat.pdbx_beg_seq_num ?
|
| 212 |
+
_entity_src_nat.pdbx_end_seq_num ?
|
| 213 |
+
_entity_src_nat.common_name human
|
| 214 |
+
_entity_src_nat.pdbx_organism_scientific 'Homo sapiens'
|
| 215 |
+
_entity_src_nat.pdbx_ncbi_taxonomy_id 9606
|
| 216 |
+
_entity_src_nat.genus Homo
|
| 217 |
+
_entity_src_nat.species ?
|
| 218 |
+
_entity_src_nat.strain ?
|
| 219 |
+
_entity_src_nat.tissue ?
|
| 220 |
+
_entity_src_nat.tissue_fraction ?
|
| 221 |
+
_entity_src_nat.pdbx_secretion ?
|
| 222 |
+
_entity_src_nat.pdbx_fragment ?
|
| 223 |
+
_entity_src_nat.pdbx_variant ?
|
| 224 |
+
_entity_src_nat.pdbx_cell_line ?
|
| 225 |
+
_entity_src_nat.pdbx_atcc ?
|
| 226 |
+
_entity_src_nat.pdbx_cellular_location ?
|
| 227 |
+
_entity_src_nat.pdbx_organ ?
|
| 228 |
+
_entity_src_nat.pdbx_organelle ?
|
| 229 |
+
_entity_src_nat.pdbx_cell ?
|
| 230 |
+
_entity_src_nat.pdbx_plasmid_name ?
|
| 231 |
+
_entity_src_nat.pdbx_plasmid_details ?
|
| 232 |
+
_entity_src_nat.details ?
|
| 233 |
+
#
|
| 234 |
+
loop_
|
| 235 |
+
_chem_comp.id
|
| 236 |
+
_chem_comp.type
|
| 237 |
+
_chem_comp.mon_nstd_flag
|
| 238 |
+
_chem_comp.name
|
| 239 |
+
_chem_comp.pdbx_synonyms
|
| 240 |
+
_chem_comp.formula
|
| 241 |
+
_chem_comp.formula_weight
|
| 242 |
+
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
|
| 243 |
+
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
|
| 244 |
+
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
|
| 245 |
+
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
|
| 246 |
+
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158
|
| 247 |
+
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
|
| 248 |
+
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
|
| 249 |
+
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
|
| 250 |
+
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
|
| 251 |
+
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
|
| 252 |
+
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
|
| 253 |
+
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
|
| 254 |
+
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
|
| 255 |
+
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
|
| 256 |
+
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
|
| 257 |
+
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
|
| 258 |
+
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
|
| 259 |
+
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
|
| 260 |
+
#
|
| 261 |
+
loop_
|
| 262 |
+
_pdbx_poly_seq_scheme.asym_id
|
| 263 |
+
_pdbx_poly_seq_scheme.entity_id
|
| 264 |
+
_pdbx_poly_seq_scheme.seq_id
|
| 265 |
+
_pdbx_poly_seq_scheme.mon_id
|
| 266 |
+
_pdbx_poly_seq_scheme.ndb_seq_num
|
| 267 |
+
_pdbx_poly_seq_scheme.pdb_seq_num
|
| 268 |
+
_pdbx_poly_seq_scheme.auth_seq_num
|
| 269 |
+
_pdbx_poly_seq_scheme.pdb_mon_id
|
| 270 |
+
_pdbx_poly_seq_scheme.auth_mon_id
|
| 271 |
+
_pdbx_poly_seq_scheme.pdb_strand_id
|
| 272 |
+
_pdbx_poly_seq_scheme.pdb_ins_code
|
| 273 |
+
_pdbx_poly_seq_scheme.hetero
|
| 274 |
+
A 1 1 GLY 1 1 1 GLY GLY A . n
|
| 275 |
+
A 1 2 PRO 2 2 2 PRO PRO A . n
|
| 276 |
+
A 1 3 GLU 3 3 3 GLU GLU A . n
|
| 277 |
+
A 1 4 THR 4 4 4 THR THR A . n
|
| 278 |
+
A 1 5 LEU 5 5 5 LEU LEU A . n
|
| 279 |
+
A 1 6 CYS 6 6 6 CYS CYS A . n
|
| 280 |
+
A 1 7 GLY 7 7 7 GLY GLY A . n
|
| 281 |
+
A 1 8 ALA 8 8 8 ALA ALA A . n
|
| 282 |
+
A 1 9 GLU 9 9 9 GLU GLU A . n
|
| 283 |
+
A 1 10 LEU 10 10 10 LEU LEU A . n
|
| 284 |
+
A 1 11 VAL 11 11 11 VAL VAL A . n
|
| 285 |
+
A 1 12 ASP 12 12 12 ASP ASP A . n
|
| 286 |
+
A 1 13 ALA 13 13 13 ALA ALA A . n
|
| 287 |
+
A 1 14 LEU 14 14 14 LEU LEU A . n
|
| 288 |
+
A 1 15 GLN 15 15 15 GLN GLN A . n
|
| 289 |
+
A 1 16 PHE 16 16 16 PHE PHE A . n
|
| 290 |
+
A 1 17 VAL 17 17 17 VAL VAL A . n
|
| 291 |
+
A 1 18 CYS 18 18 18 CYS CYS A . n
|
| 292 |
+
A 1 19 GLY 19 19 19 GLY GLY A . n
|
| 293 |
+
A 1 20 ASP 20 20 20 ASP ASP A . n
|
| 294 |
+
A 1 21 ARG 21 21 21 ARG ARG A . n
|
| 295 |
+
A 1 22 GLY 22 22 22 GLY GLY A . n
|
| 296 |
+
A 1 23 PHE 23 23 23 PHE PHE A . n
|
| 297 |
+
A 1 24 TYR 24 24 24 TYR TYR A . n
|
| 298 |
+
A 1 25 PHE 25 25 25 PHE PHE A . n
|
| 299 |
+
A 1 26 ASN 26 26 26 ASN ASN A . n
|
| 300 |
+
A 1 27 LYS 27 27 27 LYS LYS A . n
|
| 301 |
+
A 1 28 PRO 28 28 28 PRO PRO A . n
|
| 302 |
+
A 1 29 GLY 29 29 29 GLY GLY A . n
|
| 303 |
+
A 1 30 ILE 30 30 30 ILE ILE A . n
|
| 304 |
+
A 1 31 VAL 31 31 31 VAL VAL A . n
|
| 305 |
+
A 1 32 ASP 32 32 32 ASP ASP A . n
|
| 306 |
+
A 1 33 GLU 33 33 33 GLU GLU A . n
|
| 307 |
+
A 1 34 CYS 34 34 34 CYS CYS A . n
|
| 308 |
+
A 1 35 CYS 35 35 35 CYS CYS A . n
|
| 309 |
+
A 1 36 PHE 36 36 36 PHE PHE A . n
|
| 310 |
+
A 1 37 ARG 37 37 37 ARG ARG A . n
|
| 311 |
+
A 1 38 SER 38 38 38 SER SER A . n
|
| 312 |
+
A 1 39 CYS 39 39 39 CYS CYS A . n
|
| 313 |
+
A 1 40 ASP 40 40 40 ASP ASP A . n
|
| 314 |
+
A 1 41 LEU 41 41 41 LEU LEU A . n
|
| 315 |
+
A 1 42 ARG 42 42 42 ARG ARG A . n
|
| 316 |
+
A 1 43 ARG 43 43 43 ARG ARG A . n
|
| 317 |
+
A 1 44 LEU 44 44 44 LEU LEU A . n
|
| 318 |
+
A 1 45 GLU 45 45 45 GLU GLU A . n
|
| 319 |
+
A 1 46 MET 46 46 46 MET MET A . n
|
| 320 |
+
A 1 47 TYR 47 47 47 TYR TYR A . n
|
| 321 |
+
A 1 48 CYS 48 48 48 CYS CYS A . n
|
| 322 |
+
A 1 49 ALA 49 49 49 ALA ALA A . n
|
| 323 |
+
A 1 50 PRO 50 50 50 PRO PRO A . n
|
| 324 |
+
A 1 51 LEU 51 51 51 LEU LEU A . n
|
| 325 |
+
A 1 52 LYS 52 52 52 LYS LYS A . n
|
| 326 |
+
A 1 53 PRO 53 53 53 PRO PRO A . n
|
| 327 |
+
A 1 54 ALA 54 54 54 ALA ALA A . n
|
| 328 |
+
A 1 55 LYS 55 55 55 LYS LYS A . n
|
| 329 |
+
A 1 56 SER 56 56 56 SER SER A . n
|
| 330 |
+
A 1 57 ALA 57 57 57 ALA ALA A . n
|
| 331 |
+
#
|
| 332 |
+
_cell.entry_id 1B9G
|
| 333 |
+
_cell.length_a 1.000
|
| 334 |
+
_cell.length_b 1.000
|
| 335 |
+
_cell.length_c 1.000
|
| 336 |
+
_cell.angle_alpha 90.00
|
| 337 |
+
_cell.angle_beta 90.00
|
| 338 |
+
_cell.angle_gamma 90.00
|
| 339 |
+
_cell.Z_PDB 1
|
| 340 |
+
_cell.pdbx_unique_axis ?
|
| 341 |
+
#
|
| 342 |
+
_symmetry.entry_id 1B9G
|
| 343 |
+
_symmetry.space_group_name_H-M 'P 1'
|
| 344 |
+
_symmetry.pdbx_full_space_group_name_H-M ?
|
| 345 |
+
_symmetry.cell_setting ?
|
| 346 |
+
_symmetry.Int_Tables_number 1
|
| 347 |
+
#
|
| 348 |
+
_exptl.entry_id 1B9G
|
| 349 |
+
_exptl.method 'SOLUTION NMR'
|
| 350 |
+
_exptl.crystals_number ?
|
| 351 |
+
#
|
| 352 |
+
_database_PDB_matrix.entry_id 1B9G
|
| 353 |
+
_database_PDB_matrix.origx[1][1] 1.000000
|
| 354 |
+
_database_PDB_matrix.origx[1][2] 0.000000
|
| 355 |
+
_database_PDB_matrix.origx[1][3] 0.000000
|
| 356 |
+
_database_PDB_matrix.origx[2][1] 0.000000
|
| 357 |
+
_database_PDB_matrix.origx[2][2] 1.000000
|
| 358 |
+
_database_PDB_matrix.origx[2][3] 0.000000
|
| 359 |
+
_database_PDB_matrix.origx[3][1] 0.000000
|
| 360 |
+
_database_PDB_matrix.origx[3][2] 0.000000
|
| 361 |
+
_database_PDB_matrix.origx[3][3] 1.000000
|
| 362 |
+
_database_PDB_matrix.origx_vector[1] 0.00000
|
| 363 |
+
_database_PDB_matrix.origx_vector[2] 0.00000
|
| 364 |
+
_database_PDB_matrix.origx_vector[3] 0.00000
|
| 365 |
+
#
|
| 366 |
+
_struct.entry_id 1B9G
|
| 367 |
+
_struct.title INSULIN-LIKE-GROWTH-FACTOR-1
|
| 368 |
+
_struct.pdbx_model_details ?
|
| 369 |
+
_struct.pdbx_CASP_flag ?
|
| 370 |
+
_struct.pdbx_model_type_details ?
|
| 371 |
+
#
|
| 372 |
+
_struct_keywords.entry_id 1B9G
|
| 373 |
+
_struct_keywords.pdbx_keywords 'GROWTH FACTOR'
|
| 374 |
+
_struct_keywords.text 'GROWTH FACTOR IGF-1, GROWTH FACTOR'
|
| 375 |
+
#
|
| 376 |
+
_struct_asym.id A
|
| 377 |
+
_struct_asym.pdbx_blank_PDB_chainid_flag N
|
| 378 |
+
_struct_asym.pdbx_modified N
|
| 379 |
+
_struct_asym.entity_id 1
|
| 380 |
+
_struct_asym.details ?
|
| 381 |
+
#
|
| 382 |
+
_struct_ref.id 1
|
| 383 |
+
_struct_ref.db_name UNP
|
| 384 |
+
_struct_ref.db_code IGF1A_HUMAN
|
| 385 |
+
_struct_ref.entity_id 1
|
| 386 |
+
_struct_ref.pdbx_db_accession P01343
|
| 387 |
+
_struct_ref.pdbx_align_begin ?
|
| 388 |
+
_struct_ref.pdbx_seq_one_letter_code ?
|
| 389 |
+
_struct_ref.pdbx_db_isoform ?
|
| 390 |
+
#
|
| 391 |
+
_struct_ref_seq.align_id 1
|
| 392 |
+
_struct_ref_seq.ref_id 1
|
| 393 |
+
_struct_ref_seq.pdbx_PDB_id_code 1B9G
|
| 394 |
+
_struct_ref_seq.pdbx_strand_id A
|
| 395 |
+
_struct_ref_seq.seq_align_beg 1
|
| 396 |
+
_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
|
| 397 |
+
_struct_ref_seq.seq_align_end 57
|
| 398 |
+
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
|
| 399 |
+
_struct_ref_seq.pdbx_db_accession P01343
|
| 400 |
+
_struct_ref_seq.db_align_beg 1
|
| 401 |
+
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
|
| 402 |
+
_struct_ref_seq.db_align_end 57
|
| 403 |
+
_struct_ref_seq.pdbx_db_align_end_ins_code ?
|
| 404 |
+
_struct_ref_seq.pdbx_auth_seq_align_beg 1
|
| 405 |
+
_struct_ref_seq.pdbx_auth_seq_align_end 57
|
| 406 |
+
#
|
| 407 |
+
_pdbx_struct_assembly.id 1
|
| 408 |
+
_pdbx_struct_assembly.details author_defined_assembly
|
| 409 |
+
_pdbx_struct_assembly.method_details ?
|
| 410 |
+
_pdbx_struct_assembly.oligomeric_details monomeric
|
| 411 |
+
_pdbx_struct_assembly.oligomeric_count 1
|
| 412 |
+
#
|
| 413 |
+
_pdbx_struct_assembly_gen.assembly_id 1
|
| 414 |
+
_pdbx_struct_assembly_gen.oper_expression 1
|
| 415 |
+
_pdbx_struct_assembly_gen.asym_id_list A
|
| 416 |
+
#
|
| 417 |
+
_pdbx_struct_oper_list.id 1
|
| 418 |
+
_pdbx_struct_oper_list.type 'identity operation'
|
| 419 |
+
_pdbx_struct_oper_list.name 1_555
|
| 420 |
+
_pdbx_struct_oper_list.symmetry_operation x,y,z
|
| 421 |
+
_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
|
| 422 |
+
_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
|
| 423 |
+
_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
|
| 424 |
+
_pdbx_struct_oper_list.vector[1] 0.0000000000
|
| 425 |
+
_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
|
| 426 |
+
_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
|
| 427 |
+
_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
|
| 428 |
+
_pdbx_struct_oper_list.vector[2] 0.0000000000
|
| 429 |
+
_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
|
| 430 |
+
_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
|
| 431 |
+
_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
|
| 432 |
+
_pdbx_struct_oper_list.vector[3] 0.0000000000
|
| 433 |
+
#
|
| 434 |
+
_struct_biol.id 1
|
| 435 |
+
#
|
| 436 |
+
loop_
|
| 437 |
+
_struct_conf.conf_type_id
|
| 438 |
+
_struct_conf.id
|
| 439 |
+
_struct_conf.pdbx_PDB_helix_id
|
| 440 |
+
_struct_conf.beg_label_comp_id
|
| 441 |
+
_struct_conf.beg_label_asym_id
|
| 442 |
+
_struct_conf.beg_label_seq_id
|
| 443 |
+
_struct_conf.pdbx_beg_PDB_ins_code
|
| 444 |
+
_struct_conf.end_label_comp_id
|
| 445 |
+
_struct_conf.end_label_asym_id
|
| 446 |
+
_struct_conf.end_label_seq_id
|
| 447 |
+
_struct_conf.pdbx_end_PDB_ins_code
|
| 448 |
+
_struct_conf.beg_auth_comp_id
|
| 449 |
+
_struct_conf.beg_auth_asym_id
|
| 450 |
+
_struct_conf.beg_auth_seq_id
|
| 451 |
+
_struct_conf.end_auth_comp_id
|
| 452 |
+
_struct_conf.end_auth_asym_id
|
| 453 |
+
_struct_conf.end_auth_seq_id
|
| 454 |
+
_struct_conf.pdbx_PDB_helix_class
|
| 455 |
+
_struct_conf.details
|
| 456 |
+
_struct_conf.pdbx_PDB_helix_length
|
| 457 |
+
HELX_P HELX_P1 1 LEU A 10 ? GLN A 15 ? LEU A 10 GLN A 15 1 ? 6
|
| 458 |
+
HELX_P HELX_P2 2 ILE A 30 ? CYS A 34 ? ILE A 30 CYS A 34 1 ? 5
|
| 459 |
+
HELX_P HELX_P3 3 LEU A 44 ? MET A 46 ? LEU A 44 MET A 46 5 ? 3
|
| 460 |
+
#
|
| 461 |
+
_struct_conf_type.id HELX_P
|
| 462 |
+
_struct_conf_type.criteria ?
|
| 463 |
+
_struct_conf_type.reference ?
|
| 464 |
+
#
|
| 465 |
+
loop_
|
| 466 |
+
_struct_conn.id
|
| 467 |
+
_struct_conn.conn_type_id
|
| 468 |
+
_struct_conn.pdbx_leaving_atom_flag
|
| 469 |
+
_struct_conn.pdbx_PDB_id
|
| 470 |
+
_struct_conn.ptnr1_label_asym_id
|
| 471 |
+
_struct_conn.ptnr1_label_comp_id
|
| 472 |
+
_struct_conn.ptnr1_label_seq_id
|
| 473 |
+
_struct_conn.ptnr1_label_atom_id
|
| 474 |
+
_struct_conn.pdbx_ptnr1_label_alt_id
|
| 475 |
+
_struct_conn.pdbx_ptnr1_PDB_ins_code
|
| 476 |
+
_struct_conn.pdbx_ptnr1_standard_comp_id
|
| 477 |
+
_struct_conn.ptnr1_symmetry
|
| 478 |
+
_struct_conn.ptnr2_label_asym_id
|
| 479 |
+
_struct_conn.ptnr2_label_comp_id
|
| 480 |
+
_struct_conn.ptnr2_label_seq_id
|
| 481 |
+
_struct_conn.ptnr2_label_atom_id
|
| 482 |
+
_struct_conn.pdbx_ptnr2_label_alt_id
|
| 483 |
+
_struct_conn.pdbx_ptnr2_PDB_ins_code
|
| 484 |
+
_struct_conn.ptnr1_auth_asym_id
|
| 485 |
+
_struct_conn.ptnr1_auth_comp_id
|
| 486 |
+
_struct_conn.ptnr1_auth_seq_id
|
| 487 |
+
_struct_conn.ptnr2_auth_asym_id
|
| 488 |
+
_struct_conn.ptnr2_auth_comp_id
|
| 489 |
+
_struct_conn.ptnr2_auth_seq_id
|
| 490 |
+
_struct_conn.ptnr2_symmetry
|
| 491 |
+
_struct_conn.pdbx_ptnr3_label_atom_id
|
| 492 |
+
_struct_conn.pdbx_ptnr3_label_seq_id
|
| 493 |
+
_struct_conn.pdbx_ptnr3_label_comp_id
|
| 494 |
+
_struct_conn.pdbx_ptnr3_label_asym_id
|
| 495 |
+
_struct_conn.pdbx_ptnr3_label_alt_id
|
| 496 |
+
_struct_conn.pdbx_ptnr3_PDB_ins_code
|
| 497 |
+
_struct_conn.details
|
| 498 |
+
_struct_conn.pdbx_dist_value
|
| 499 |
+
_struct_conn.pdbx_value_order
|
| 500 |
+
_struct_conn.pdbx_role
|
| 501 |
+
disulf1 disulf ? ? A CYS 6 SG ? ? ? 1_555 A CYS 35 SG ? ? A CYS 6 A CYS 35 1_555 ? ? ? ? ? ? ? 2.046 ? ?
|
| 502 |
+
disulf2 disulf ? ? A CYS 18 SG ? ? ? 1_555 A CYS 48 SG ? ? A CYS 18 A CYS 48 1_555 ? ? ? ? ? ? ? 2.039 ? ?
|
| 503 |
+
disulf3 disulf ? ? A CYS 34 SG ? ? ? 1_555 A CYS 39 SG ? ? A CYS 34 A CYS 39 1_555 ? ? ? ? ? ? ? 2.047 ? ?
|
| 504 |
+
#
|
| 505 |
+
_struct_conn_type.id disulf
|
| 506 |
+
_struct_conn_type.criteria ?
|
| 507 |
+
_struct_conn_type.reference ?
|
| 508 |
+
#
|
| 509 |
+
loop_
|
| 510 |
+
_pdbx_modification_feature.ordinal
|
| 511 |
+
_pdbx_modification_feature.label_comp_id
|
| 512 |
+
_pdbx_modification_feature.label_asym_id
|
| 513 |
+
_pdbx_modification_feature.label_seq_id
|
| 514 |
+
_pdbx_modification_feature.label_alt_id
|
| 515 |
+
_pdbx_modification_feature.modified_residue_label_comp_id
|
| 516 |
+
_pdbx_modification_feature.modified_residue_label_asym_id
|
| 517 |
+
_pdbx_modification_feature.modified_residue_label_seq_id
|
| 518 |
+
_pdbx_modification_feature.modified_residue_label_alt_id
|
| 519 |
+
_pdbx_modification_feature.auth_comp_id
|
| 520 |
+
_pdbx_modification_feature.auth_asym_id
|
| 521 |
+
_pdbx_modification_feature.auth_seq_id
|
| 522 |
+
_pdbx_modification_feature.PDB_ins_code
|
| 523 |
+
_pdbx_modification_feature.symmetry
|
| 524 |
+
_pdbx_modification_feature.modified_residue_auth_comp_id
|
| 525 |
+
_pdbx_modification_feature.modified_residue_auth_asym_id
|
| 526 |
+
_pdbx_modification_feature.modified_residue_auth_seq_id
|
| 527 |
+
_pdbx_modification_feature.modified_residue_PDB_ins_code
|
| 528 |
+
_pdbx_modification_feature.modified_residue_symmetry
|
| 529 |
+
_pdbx_modification_feature.comp_id_linking_atom
|
| 530 |
+
_pdbx_modification_feature.modified_residue_id_linking_atom
|
| 531 |
+
_pdbx_modification_feature.modified_residue_id
|
| 532 |
+
_pdbx_modification_feature.ref_pcm_id
|
| 533 |
+
_pdbx_modification_feature.ref_comp_id
|
| 534 |
+
_pdbx_modification_feature.type
|
| 535 |
+
_pdbx_modification_feature.category
|
| 536 |
+
1 CYS A 6 ? CYS A 35 ? CYS A 6 ? 1_555 CYS A 35 ? 1_555 SG SG . . . None 'Disulfide bridge'
|
| 537 |
+
2 CYS A 18 ? CYS A 48 ? CYS A 18 ? 1_555 CYS A 48 ? 1_555 SG SG . . . None 'Disulfide bridge'
|
| 538 |
+
3 CYS A 34 ? CYS A 39 ? CYS A 34 ? 1_555 CYS A 39 ? 1_555 SG SG . . . None 'Disulfide bridge'
|
| 539 |
+
#
|
| 540 |
+
_pdbx_entry_details.entry_id 1B9G
|
| 541 |
+
_pdbx_entry_details.compound_details ?
|
| 542 |
+
_pdbx_entry_details.source_details ?
|
| 543 |
+
_pdbx_entry_details.nonpolymer_details ?
|
| 544 |
+
_pdbx_entry_details.sequence_details ?
|
| 545 |
+
_pdbx_entry_details.has_ligand_of_interest ?
|
| 546 |
+
_pdbx_entry_details.has_protein_modification Y
|
| 547 |
+
#
|
| 548 |
+
loop_
|
| 549 |
+
_pdbx_validate_rmsd_angle.id
|
| 550 |
+
_pdbx_validate_rmsd_angle.PDB_model_num
|
| 551 |
+
_pdbx_validate_rmsd_angle.auth_atom_id_1
|
| 552 |
+
_pdbx_validate_rmsd_angle.auth_asym_id_1
|
| 553 |
+
_pdbx_validate_rmsd_angle.auth_comp_id_1
|
| 554 |
+
_pdbx_validate_rmsd_angle.auth_seq_id_1
|
| 555 |
+
_pdbx_validate_rmsd_angle.PDB_ins_code_1
|
| 556 |
+
_pdbx_validate_rmsd_angle.label_alt_id_1
|
| 557 |
+
_pdbx_validate_rmsd_angle.auth_atom_id_2
|
| 558 |
+
_pdbx_validate_rmsd_angle.auth_asym_id_2
|
| 559 |
+
_pdbx_validate_rmsd_angle.auth_comp_id_2
|
| 560 |
+
_pdbx_validate_rmsd_angle.auth_seq_id_2
|
| 561 |
+
_pdbx_validate_rmsd_angle.PDB_ins_code_2
|
| 562 |
+
_pdbx_validate_rmsd_angle.label_alt_id_2
|
| 563 |
+
_pdbx_validate_rmsd_angle.auth_atom_id_3
|
| 564 |
+
_pdbx_validate_rmsd_angle.auth_asym_id_3
|
| 565 |
+
_pdbx_validate_rmsd_angle.auth_comp_id_3
|
| 566 |
+
_pdbx_validate_rmsd_angle.auth_seq_id_3
|
| 567 |
+
_pdbx_validate_rmsd_angle.PDB_ins_code_3
|
| 568 |
+
_pdbx_validate_rmsd_angle.label_alt_id_3
|
| 569 |
+
_pdbx_validate_rmsd_angle.angle_value
|
| 570 |
+
_pdbx_validate_rmsd_angle.angle_target_value
|
| 571 |
+
_pdbx_validate_rmsd_angle.angle_deviation
|
| 572 |
+
_pdbx_validate_rmsd_angle.angle_standard_deviation
|
| 573 |
+
_pdbx_validate_rmsd_angle.linker_flag
|
| 574 |
+
1 1 NE A ARG 43 ? ? CZ A ARG 43 ? ? NH1 A ARG 43 ? ? 123.78 120.30 3.48 0.50 N
|
| 575 |
+
2 1 CB A TYR 47 ? ? CG A TYR 47 ? ? CD2 A TYR 47 ? ? 117.09 121.00 -3.91 0.60 N
|
| 576 |
+
3 1 CA A CYS 48 ? ? CB A CYS 48 ? ? SG A CYS 48 ? ? 120.97 114.20 6.77 1.10 N
|
| 577 |
+
#
|
| 578 |
+
loop_
|
| 579 |
+
_pdbx_validate_torsion.id
|
| 580 |
+
_pdbx_validate_torsion.PDB_model_num
|
| 581 |
+
_pdbx_validate_torsion.auth_comp_id
|
| 582 |
+
_pdbx_validate_torsion.auth_asym_id
|
| 583 |
+
_pdbx_validate_torsion.auth_seq_id
|
| 584 |
+
_pdbx_validate_torsion.PDB_ins_code
|
| 585 |
+
_pdbx_validate_torsion.label_alt_id
|
| 586 |
+
_pdbx_validate_torsion.phi
|
| 587 |
+
_pdbx_validate_torsion.psi
|
| 588 |
+
1 1 PRO A 2 ? ? -103.63 -76.68
|
| 589 |
+
2 1 GLU A 3 ? ? 104.41 101.59
|
| 590 |
+
3 1 THR A 4 ? ? 57.66 115.93
|
| 591 |
+
4 1 LEU A 5 ? ? -167.61 26.10
|
| 592 |
+
5 1 ALA A 8 ? ? 66.04 -43.68
|
| 593 |
+
6 1 CYS A 18 ? ? -55.55 90.15
|
| 594 |
+
7 1 ASP A 20 ? ? 66.44 -46.55
|
| 595 |
+
8 1 ASN A 26 ? ? 136.26 -21.73
|
| 596 |
+
9 1 PRO A 28 ? ? 15.36 -168.34
|
| 597 |
+
10 1 ILE A 30 ? ? -90.35 -68.37
|
| 598 |
+
11 1 ARG A 37 ? ? 92.39 163.17
|
| 599 |
+
12 1 CYS A 39 ? ? -37.62 157.85
|
| 600 |
+
13 1 ARG A 42 ? ? 62.14 -33.54
|
| 601 |
+
14 1 CYS A 48 ? ? -70.76 26.98
|
| 602 |
+
15 1 ALA A 49 ? ? 39.94 52.30
|
| 603 |
+
16 1 LEU A 51 ? ? -84.58 -96.21
|
| 604 |
+
17 1 PRO A 53 ? ? -5.83 -124.54
|
| 605 |
+
18 1 SER A 56 ? ? -67.80 87.13
|
| 606 |
+
#
|
| 607 |
+
loop_
|
| 608 |
+
_pdbx_validate_peptide_omega.id
|
| 609 |
+
_pdbx_validate_peptide_omega.PDB_model_num
|
| 610 |
+
_pdbx_validate_peptide_omega.auth_comp_id_1
|
| 611 |
+
_pdbx_validate_peptide_omega.auth_asym_id_1
|
| 612 |
+
_pdbx_validate_peptide_omega.auth_seq_id_1
|
| 613 |
+
_pdbx_validate_peptide_omega.PDB_ins_code_1
|
| 614 |
+
_pdbx_validate_peptide_omega.label_alt_id_1
|
| 615 |
+
_pdbx_validate_peptide_omega.auth_comp_id_2
|
| 616 |
+
_pdbx_validate_peptide_omega.auth_asym_id_2
|
| 617 |
+
_pdbx_validate_peptide_omega.auth_seq_id_2
|
| 618 |
+
_pdbx_validate_peptide_omega.PDB_ins_code_2
|
| 619 |
+
_pdbx_validate_peptide_omega.label_alt_id_2
|
| 620 |
+
_pdbx_validate_peptide_omega.omega
|
| 621 |
+
1 1 CYS A 35 ? ? PHE A 36 ? ? 146.29
|
| 622 |
+
2 1 ARG A 42 ? ? ARG A 43 ? ? 147.86
|
| 623 |
+
#
|
| 624 |
+
loop_
|
| 625 |
+
_pdbx_validate_main_chain_plane.id
|
| 626 |
+
_pdbx_validate_main_chain_plane.PDB_model_num
|
| 627 |
+
_pdbx_validate_main_chain_plane.auth_comp_id
|
| 628 |
+
_pdbx_validate_main_chain_plane.auth_asym_id
|
| 629 |
+
_pdbx_validate_main_chain_plane.auth_seq_id
|
| 630 |
+
_pdbx_validate_main_chain_plane.PDB_ins_code
|
| 631 |
+
_pdbx_validate_main_chain_plane.label_alt_id
|
| 632 |
+
_pdbx_validate_main_chain_plane.improper_torsion_angle
|
| 633 |
+
1 1 ARG A 21 ? ? 12.30
|
| 634 |
+
2 1 PHE A 23 ? ? 11.68
|
| 635 |
+
3 1 PHE A 25 ? ? -11.01
|
| 636 |
+
4 1 PRO A 28 ? ? 12.02
|
| 637 |
+
#
|
| 638 |
+
_pdbx_nmr_ensemble.entry_id 1B9G
|
| 639 |
+
_pdbx_nmr_ensemble.conformers_calculated_total_number 15
|
| 640 |
+
_pdbx_nmr_ensemble.conformers_submitted_total_number 1
|
| 641 |
+
_pdbx_nmr_ensemble.conformer_selection_criteria 'LEAST RESTRAINT VIOLATIONS'
|
| 642 |
+
_pdbx_nmr_ensemble.average_constraints_per_residue ?
|
| 643 |
+
_pdbx_nmr_ensemble.average_constraint_violations_per_residue ?
|
| 644 |
+
_pdbx_nmr_ensemble.maximum_distance_constraint_violation ?
|
| 645 |
+
_pdbx_nmr_ensemble.average_distance_constraint_violation ?
|
| 646 |
+
_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ?
|
| 647 |
+
_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ?
|
| 648 |
+
_pdbx_nmr_ensemble.distance_constraint_violation_method ?
|
| 649 |
+
_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ?
|
| 650 |
+
_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ?
|
| 651 |
+
_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ?
|
| 652 |
+
#
|
| 653 |
+
_pdbx_nmr_exptl_sample_conditions.conditions_id 1
|
| 654 |
+
_pdbx_nmr_exptl_sample_conditions.temperature 293
|
| 655 |
+
_pdbx_nmr_exptl_sample_conditions.pressure ?
|
| 656 |
+
_pdbx_nmr_exptl_sample_conditions.pH 1.9
|
| 657 |
+
_pdbx_nmr_exptl_sample_conditions.ionic_strength ?
|
| 658 |
+
_pdbx_nmr_exptl_sample_conditions.pressure_units ?
|
| 659 |
+
_pdbx_nmr_exptl_sample_conditions.temperature_units K
|
| 660 |
+
#
|
| 661 |
+
_pdbx_nmr_details.entry_id 1B9G
|
| 662 |
+
_pdbx_nmr_details.text 'MEAN STRUCTURE.'
|
| 663 |
+
#
|
| 664 |
+
_pdbx_nmr_refine.entry_id 1B9G
|
| 665 |
+
_pdbx_nmr_refine.method 'distance geometry'
|
| 666 |
+
_pdbx_nmr_refine.details ?
|
| 667 |
+
_pdbx_nmr_refine.software_ordinal 1
|
| 668 |
+
#
|
| 669 |
+
loop_
|
| 670 |
+
_pdbx_nmr_software.classification
|
| 671 |
+
_pdbx_nmr_software.name
|
| 672 |
+
_pdbx_nmr_software.version
|
| 673 |
+
_pdbx_nmr_software.authors
|
| 674 |
+
_pdbx_nmr_software.ordinal
|
| 675 |
+
refinement 'DISTANCE GEOMETRY' GEOMETRY SCHEEK 1
|
| 676 |
+
'structure solution' NMRView ? ? 2
|
| 677 |
+
'structure solution' SNARF ? ? 3
|
| 678 |
+
#
|
| 679 |
+
loop_
|
| 680 |
+
_chem_comp_atom.comp_id
|
| 681 |
+
_chem_comp_atom.atom_id
|
| 682 |
+
_chem_comp_atom.type_symbol
|
| 683 |
+
_chem_comp_atom.pdbx_aromatic_flag
|
| 684 |
+
_chem_comp_atom.pdbx_stereo_config
|
| 685 |
+
_chem_comp_atom.pdbx_ordinal
|
| 686 |
+
ALA N N N N 1
|
| 687 |
+
ALA CA C N S 2
|
| 688 |
+
ALA C C N N 3
|
| 689 |
+
ALA O O N N 4
|
| 690 |
+
ALA CB C N N 5
|
| 691 |
+
ALA OXT O N N 6
|
| 692 |
+
ALA H H N N 7
|
| 693 |
+
ALA H2 H N N 8
|
| 694 |
+
ALA HA H N N 9
|
| 695 |
+
ALA HB1 H N N 10
|
| 696 |
+
ALA HB2 H N N 11
|
| 697 |
+
ALA HB3 H N N 12
|
| 698 |
+
ALA HXT H N N 13
|
| 699 |
+
ARG N N N N 14
|
| 700 |
+
ARG CA C N S 15
|
| 701 |
+
ARG C C N N 16
|
| 702 |
+
ARG O O N N 17
|
| 703 |
+
ARG CB C N N 18
|
| 704 |
+
ARG CG C N N 19
|
| 705 |
+
ARG CD C N N 20
|
| 706 |
+
ARG NE N N N 21
|
| 707 |
+
ARG CZ C N N 22
|
| 708 |
+
ARG NH1 N N N 23
|
| 709 |
+
ARG NH2 N N N 24
|
| 710 |
+
ARG OXT O N N 25
|
| 711 |
+
ARG H H N N 26
|
| 712 |
+
ARG H2 H N N 27
|
| 713 |
+
ARG HA H N N 28
|
| 714 |
+
ARG HB2 H N N 29
|
| 715 |
+
ARG HB3 H N N 30
|
| 716 |
+
ARG HG2 H N N 31
|
| 717 |
+
ARG HG3 H N N 32
|
| 718 |
+
ARG HD2 H N N 33
|
| 719 |
+
ARG HD3 H N N 34
|
| 720 |
+
ARG HE H N N 35
|
| 721 |
+
ARG HH11 H N N 36
|
| 722 |
+
ARG HH12 H N N 37
|
| 723 |
+
ARG HH21 H N N 38
|
| 724 |
+
ARG HH22 H N N 39
|
| 725 |
+
ARG HXT H N N 40
|
| 726 |
+
ASN N N N N 41
|
| 727 |
+
ASN CA C N S 42
|
| 728 |
+
ASN C C N N 43
|
| 729 |
+
ASN O O N N 44
|
| 730 |
+
ASN CB C N N 45
|
| 731 |
+
ASN CG C N N 46
|
| 732 |
+
ASN OD1 O N N 47
|
| 733 |
+
ASN ND2 N N N 48
|
| 734 |
+
ASN OXT O N N 49
|
| 735 |
+
ASN H H N N 50
|
| 736 |
+
ASN H2 H N N 51
|
| 737 |
+
ASN HA H N N 52
|
| 738 |
+
ASN HB2 H N N 53
|
| 739 |
+
ASN HB3 H N N 54
|
| 740 |
+
ASN HD21 H N N 55
|
| 741 |
+
ASN HD22 H N N 56
|
| 742 |
+
ASN HXT H N N 57
|
| 743 |
+
ASP N N N N 58
|
| 744 |
+
ASP CA C N S 59
|
| 745 |
+
ASP C C N N 60
|
| 746 |
+
ASP O O N N 61
|
| 747 |
+
ASP CB C N N 62
|
| 748 |
+
ASP CG C N N 63
|
| 749 |
+
ASP OD1 O N N 64
|
| 750 |
+
ASP OD2 O N N 65
|
| 751 |
+
ASP OXT O N N 66
|
| 752 |
+
ASP H H N N 67
|
| 753 |
+
ASP H2 H N N 68
|
| 754 |
+
ASP HA H N N 69
|
| 755 |
+
ASP HB2 H N N 70
|
| 756 |
+
ASP HB3 H N N 71
|
| 757 |
+
ASP HD2 H N N 72
|
| 758 |
+
ASP HXT H N N 73
|
| 759 |
+
CYS N N N N 74
|
| 760 |
+
CYS CA C N R 75
|
| 761 |
+
CYS C C N N 76
|
| 762 |
+
CYS O O N N 77
|
| 763 |
+
CYS CB C N N 78
|
| 764 |
+
CYS SG S N N 79
|
| 765 |
+
CYS OXT O N N 80
|
| 766 |
+
CYS H H N N 81
|
| 767 |
+
CYS H2 H N N 82
|
| 768 |
+
CYS HA H N N 83
|
| 769 |
+
CYS HB2 H N N 84
|
| 770 |
+
CYS HB3 H N N 85
|
| 771 |
+
CYS HG H N N 86
|
| 772 |
+
CYS HXT H N N 87
|
| 773 |
+
GLN N N N N 88
|
| 774 |
+
GLN CA C N S 89
|
| 775 |
+
GLN C C N N 90
|
| 776 |
+
GLN O O N N 91
|
| 777 |
+
GLN CB C N N 92
|
| 778 |
+
GLN CG C N N 93
|
| 779 |
+
GLN CD C N N 94
|
| 780 |
+
GLN OE1 O N N 95
|
| 781 |
+
GLN NE2 N N N 96
|
| 782 |
+
GLN OXT O N N 97
|
| 783 |
+
GLN H H N N 98
|
| 784 |
+
GLN H2 H N N 99
|
| 785 |
+
GLN HA H N N 100
|
| 786 |
+
GLN HB2 H N N 101
|
| 787 |
+
GLN HB3 H N N 102
|
| 788 |
+
GLN HG2 H N N 103
|
| 789 |
+
GLN HG3 H N N 104
|
| 790 |
+
GLN HE21 H N N 105
|
| 791 |
+
GLN HE22 H N N 106
|
| 792 |
+
GLN HXT H N N 107
|
| 793 |
+
GLU N N N N 108
|
| 794 |
+
GLU CA C N S 109
|
| 795 |
+
GLU C C N N 110
|
| 796 |
+
GLU O O N N 111
|
| 797 |
+
GLU CB C N N 112
|
| 798 |
+
GLU CG C N N 113
|
| 799 |
+
GLU CD C N N 114
|
| 800 |
+
GLU OE1 O N N 115
|
| 801 |
+
GLU OE2 O N N 116
|
| 802 |
+
GLU OXT O N N 117
|
| 803 |
+
GLU H H N N 118
|
| 804 |
+
GLU H2 H N N 119
|
| 805 |
+
GLU HA H N N 120
|
| 806 |
+
GLU HB2 H N N 121
|
| 807 |
+
GLU HB3 H N N 122
|
| 808 |
+
GLU HG2 H N N 123
|
| 809 |
+
GLU HG3 H N N 124
|
| 810 |
+
GLU HE2 H N N 125
|
| 811 |
+
GLU HXT H N N 126
|
| 812 |
+
GLY N N N N 127
|
| 813 |
+
GLY CA C N N 128
|
| 814 |
+
GLY C C N N 129
|
| 815 |
+
GLY O O N N 130
|
| 816 |
+
GLY OXT O N N 131
|
| 817 |
+
GLY H H N N 132
|
| 818 |
+
GLY H2 H N N 133
|
| 819 |
+
GLY HA2 H N N 134
|
| 820 |
+
GLY HA3 H N N 135
|
| 821 |
+
GLY HXT H N N 136
|
| 822 |
+
ILE N N N N 137
|
| 823 |
+
ILE CA C N S 138
|
| 824 |
+
ILE C C N N 139
|
| 825 |
+
ILE O O N N 140
|
| 826 |
+
ILE CB C N S 141
|
| 827 |
+
ILE CG1 C N N 142
|
| 828 |
+
ILE CG2 C N N 143
|
| 829 |
+
ILE CD1 C N N 144
|
| 830 |
+
ILE OXT O N N 145
|
| 831 |
+
ILE H H N N 146
|
| 832 |
+
ILE H2 H N N 147
|
| 833 |
+
ILE HA H N N 148
|
| 834 |
+
ILE HB H N N 149
|
| 835 |
+
ILE HG12 H N N 150
|
| 836 |
+
ILE HG13 H N N 151
|
| 837 |
+
ILE HG21 H N N 152
|
| 838 |
+
ILE HG22 H N N 153
|
| 839 |
+
ILE HG23 H N N 154
|
| 840 |
+
ILE HD11 H N N 155
|
| 841 |
+
ILE HD12 H N N 156
|
| 842 |
+
ILE HD13 H N N 157
|
| 843 |
+
ILE HXT H N N 158
|
| 844 |
+
LEU N N N N 159
|
| 845 |
+
LEU CA C N S 160
|
| 846 |
+
LEU C C N N 161
|
| 847 |
+
LEU O O N N 162
|
| 848 |
+
LEU CB C N N 163
|
| 849 |
+
LEU CG C N N 164
|
| 850 |
+
LEU CD1 C N N 165
|
| 851 |
+
LEU CD2 C N N 166
|
| 852 |
+
LEU OXT O N N 167
|
| 853 |
+
LEU H H N N 168
|
| 854 |
+
LEU H2 H N N 169
|
| 855 |
+
LEU HA H N N 170
|
| 856 |
+
LEU HB2 H N N 171
|
| 857 |
+
LEU HB3 H N N 172
|
| 858 |
+
LEU HG H N N 173
|
| 859 |
+
LEU HD11 H N N 174
|
| 860 |
+
LEU HD12 H N N 175
|
| 861 |
+
LEU HD13 H N N 176
|
| 862 |
+
LEU HD21 H N N 177
|
| 863 |
+
LEU HD22 H N N 178
|
| 864 |
+
LEU HD23 H N N 179
|
| 865 |
+
LEU HXT H N N 180
|
| 866 |
+
LYS N N N N 181
|
| 867 |
+
LYS CA C N S 182
|
| 868 |
+
LYS C C N N 183
|
| 869 |
+
LYS O O N N 184
|
| 870 |
+
LYS CB C N N 185
|
| 871 |
+
LYS CG C N N 186
|
| 872 |
+
LYS CD C N N 187
|
| 873 |
+
LYS CE C N N 188
|
| 874 |
+
LYS NZ N N N 189
|
| 875 |
+
LYS OXT O N N 190
|
| 876 |
+
LYS H H N N 191
|
| 877 |
+
LYS H2 H N N 192
|
| 878 |
+
LYS HA H N N 193
|
| 879 |
+
LYS HB2 H N N 194
|
| 880 |
+
LYS HB3 H N N 195
|
| 881 |
+
LYS HG2 H N N 196
|
| 882 |
+
LYS HG3 H N N 197
|
| 883 |
+
LYS HD2 H N N 198
|
| 884 |
+
LYS HD3 H N N 199
|
| 885 |
+
LYS HE2 H N N 200
|
| 886 |
+
LYS HE3 H N N 201
|
| 887 |
+
LYS HZ1 H N N 202
|
| 888 |
+
LYS HZ2 H N N 203
|
| 889 |
+
LYS HZ3 H N N 204
|
| 890 |
+
LYS HXT H N N 205
|
| 891 |
+
MET N N N N 206
|
| 892 |
+
MET CA C N S 207
|
| 893 |
+
MET C C N N 208
|
| 894 |
+
MET O O N N 209
|
| 895 |
+
MET CB C N N 210
|
| 896 |
+
MET CG C N N 211
|
| 897 |
+
MET SD S N N 212
|
| 898 |
+
MET CE C N N 213
|
| 899 |
+
MET OXT O N N 214
|
| 900 |
+
MET H H N N 215
|
| 901 |
+
MET H2 H N N 216
|
| 902 |
+
MET HA H N N 217
|
| 903 |
+
MET HB2 H N N 218
|
| 904 |
+
MET HB3 H N N 219
|
| 905 |
+
MET HG2 H N N 220
|
| 906 |
+
MET HG3 H N N 221
|
| 907 |
+
MET HE1 H N N 222
|
| 908 |
+
MET HE2 H N N 223
|
| 909 |
+
MET HE3 H N N 224
|
| 910 |
+
MET HXT H N N 225
|
| 911 |
+
PHE N N N N 226
|
| 912 |
+
PHE CA C N S 227
|
| 913 |
+
PHE C C N N 228
|
| 914 |
+
PHE O O N N 229
|
| 915 |
+
PHE CB C N N 230
|
| 916 |
+
PHE CG C Y N 231
|
| 917 |
+
PHE CD1 C Y N 232
|
| 918 |
+
PHE CD2 C Y N 233
|
| 919 |
+
PHE CE1 C Y N 234
|
| 920 |
+
PHE CE2 C Y N 235
|
| 921 |
+
PHE CZ C Y N 236
|
| 922 |
+
PHE OXT O N N 237
|
| 923 |
+
PHE H H N N 238
|
| 924 |
+
PHE H2 H N N 239
|
| 925 |
+
PHE HA H N N 240
|
| 926 |
+
PHE HB2 H N N 241
|
| 927 |
+
PHE HB3 H N N 242
|
| 928 |
+
PHE HD1 H N N 243
|
| 929 |
+
PHE HD2 H N N 244
|
| 930 |
+
PHE HE1 H N N 245
|
| 931 |
+
PHE HE2 H N N 246
|
| 932 |
+
PHE HZ H N N 247
|
| 933 |
+
PHE HXT H N N 248
|
| 934 |
+
PRO N N N N 249
|
| 935 |
+
PRO CA C N S 250
|
| 936 |
+
PRO C C N N 251
|
| 937 |
+
PRO O O N N 252
|
| 938 |
+
PRO CB C N N 253
|
| 939 |
+
PRO CG C N N 254
|
| 940 |
+
PRO CD C N N 255
|
| 941 |
+
PRO OXT O N N 256
|
| 942 |
+
PRO H H N N 257
|
| 943 |
+
PRO HA H N N 258
|
| 944 |
+
PRO HB2 H N N 259
|
| 945 |
+
PRO HB3 H N N 260
|
| 946 |
+
PRO HG2 H N N 261
|
| 947 |
+
PRO HG3 H N N 262
|
| 948 |
+
PRO HD2 H N N 263
|
| 949 |
+
PRO HD3 H N N 264
|
| 950 |
+
PRO HXT H N N 265
|
| 951 |
+
SER N N N N 266
|
| 952 |
+
SER CA C N S 267
|
| 953 |
+
SER C C N N 268
|
| 954 |
+
SER O O N N 269
|
| 955 |
+
SER CB C N N 270
|
| 956 |
+
SER OG O N N 271
|
| 957 |
+
SER OXT O N N 272
|
| 958 |
+
SER H H N N 273
|
| 959 |
+
SER H2 H N N 274
|
| 960 |
+
SER HA H N N 275
|
| 961 |
+
SER HB2 H N N 276
|
| 962 |
+
SER HB3 H N N 277
|
| 963 |
+
SER HG H N N 278
|
| 964 |
+
SER HXT H N N 279
|
| 965 |
+
THR N N N N 280
|
| 966 |
+
THR CA C N S 281
|
| 967 |
+
THR C C N N 282
|
| 968 |
+
THR O O N N 283
|
| 969 |
+
THR CB C N R 284
|
| 970 |
+
THR OG1 O N N 285
|
| 971 |
+
THR CG2 C N N 286
|
| 972 |
+
THR OXT O N N 287
|
| 973 |
+
THR H H N N 288
|
| 974 |
+
THR H2 H N N 289
|
| 975 |
+
THR HA H N N 290
|
| 976 |
+
THR HB H N N 291
|
| 977 |
+
THR HG1 H N N 292
|
| 978 |
+
THR HG21 H N N 293
|
| 979 |
+
THR HG22 H N N 294
|
| 980 |
+
THR HG23 H N N 295
|
| 981 |
+
THR HXT H N N 296
|
| 982 |
+
TYR N N N N 297
|
| 983 |
+
TYR CA C N S 298
|
| 984 |
+
TYR C C N N 299
|
| 985 |
+
TYR O O N N 300
|
| 986 |
+
TYR CB C N N 301
|
| 987 |
+
TYR CG C Y N 302
|
| 988 |
+
TYR CD1 C Y N 303
|
| 989 |
+
TYR CD2 C Y N 304
|
| 990 |
+
TYR CE1 C Y N 305
|
| 991 |
+
TYR CE2 C Y N 306
|
| 992 |
+
TYR CZ C Y N 307
|
| 993 |
+
TYR OH O N N 308
|
| 994 |
+
TYR OXT O N N 309
|
| 995 |
+
TYR H H N N 310
|
| 996 |
+
TYR H2 H N N 311
|
| 997 |
+
TYR HA H N N 312
|
| 998 |
+
TYR HB2 H N N 313
|
| 999 |
+
TYR HB3 H N N 314
|
| 1000 |
+
TYR HD1 H N N 315
|
| 1001 |
+
TYR HD2 H N N 316
|
| 1002 |
+
TYR HE1 H N N 317
|
| 1003 |
+
TYR HE2 H N N 318
|
| 1004 |
+
TYR HH H N N 319
|
| 1005 |
+
TYR HXT H N N 320
|
| 1006 |
+
VAL N N N N 321
|
| 1007 |
+
VAL CA C N S 322
|
| 1008 |
+
VAL C C N N 323
|
| 1009 |
+
VAL O O N N 324
|
| 1010 |
+
VAL CB C N N 325
|
| 1011 |
+
VAL CG1 C N N 326
|
| 1012 |
+
VAL CG2 C N N 327
|
| 1013 |
+
VAL OXT O N N 328
|
| 1014 |
+
VAL H H N N 329
|
| 1015 |
+
VAL H2 H N N 330
|
| 1016 |
+
VAL HA H N N 331
|
| 1017 |
+
VAL HB H N N 332
|
| 1018 |
+
VAL HG11 H N N 333
|
| 1019 |
+
VAL HG12 H N N 334
|
| 1020 |
+
VAL HG13 H N N 335
|
| 1021 |
+
VAL HG21 H N N 336
|
| 1022 |
+
VAL HG22 H N N 337
|
| 1023 |
+
VAL HG23 H N N 338
|
| 1024 |
+
VAL HXT H N N 339
|
| 1025 |
+
#
|
| 1026 |
+
loop_
|
| 1027 |
+
_chem_comp_bond.comp_id
|
| 1028 |
+
_chem_comp_bond.atom_id_1
|
| 1029 |
+
_chem_comp_bond.atom_id_2
|
| 1030 |
+
_chem_comp_bond.value_order
|
| 1031 |
+
_chem_comp_bond.pdbx_aromatic_flag
|
| 1032 |
+
_chem_comp_bond.pdbx_stereo_config
|
| 1033 |
+
_chem_comp_bond.pdbx_ordinal
|
| 1034 |
+
ALA N CA sing N N 1
|
| 1035 |
+
ALA N H sing N N 2
|
| 1036 |
+
ALA N H2 sing N N 3
|
| 1037 |
+
ALA CA C sing N N 4
|
| 1038 |
+
ALA CA CB sing N N 5
|
| 1039 |
+
ALA CA HA sing N N 6
|
| 1040 |
+
ALA C O doub N N 7
|
| 1041 |
+
ALA C OXT sing N N 8
|
| 1042 |
+
ALA CB HB1 sing N N 9
|
| 1043 |
+
ALA CB HB2 sing N N 10
|
| 1044 |
+
ALA CB HB3 sing N N 11
|
| 1045 |
+
ALA OXT HXT sing N N 12
|
| 1046 |
+
ARG N CA sing N N 13
|
| 1047 |
+
ARG N H sing N N 14
|
| 1048 |
+
ARG N H2 sing N N 15
|
| 1049 |
+
ARG CA C sing N N 16
|
| 1050 |
+
ARG CA CB sing N N 17
|
| 1051 |
+
ARG CA HA sing N N 18
|
| 1052 |
+
ARG C O doub N N 19
|
| 1053 |
+
ARG C OXT sing N N 20
|
| 1054 |
+
ARG CB CG sing N N 21
|
| 1055 |
+
ARG CB HB2 sing N N 22
|
| 1056 |
+
ARG CB HB3 sing N N 23
|
| 1057 |
+
ARG CG CD sing N N 24
|
| 1058 |
+
ARG CG HG2 sing N N 25
|
| 1059 |
+
ARG CG HG3 sing N N 26
|
| 1060 |
+
ARG CD NE sing N N 27
|
| 1061 |
+
ARG CD HD2 sing N N 28
|
| 1062 |
+
ARG CD HD3 sing N N 29
|
| 1063 |
+
ARG NE CZ sing N N 30
|
| 1064 |
+
ARG NE HE sing N N 31
|
| 1065 |
+
ARG CZ NH1 sing N N 32
|
| 1066 |
+
ARG CZ NH2 doub N N 33
|
| 1067 |
+
ARG NH1 HH11 sing N N 34
|
| 1068 |
+
ARG NH1 HH12 sing N N 35
|
| 1069 |
+
ARG NH2 HH21 sing N N 36
|
| 1070 |
+
ARG NH2 HH22 sing N N 37
|
| 1071 |
+
ARG OXT HXT sing N N 38
|
| 1072 |
+
ASN N CA sing N N 39
|
| 1073 |
+
ASN N H sing N N 40
|
| 1074 |
+
ASN N H2 sing N N 41
|
| 1075 |
+
ASN CA C sing N N 42
|
| 1076 |
+
ASN CA CB sing N N 43
|
| 1077 |
+
ASN CA HA sing N N 44
|
| 1078 |
+
ASN C O doub N N 45
|
| 1079 |
+
ASN C OXT sing N N 46
|
| 1080 |
+
ASN CB CG sing N N 47
|
| 1081 |
+
ASN CB HB2 sing N N 48
|
| 1082 |
+
ASN CB HB3 sing N N 49
|
| 1083 |
+
ASN CG OD1 doub N N 50
|
| 1084 |
+
ASN CG ND2 sing N N 51
|
| 1085 |
+
ASN ND2 HD21 sing N N 52
|
| 1086 |
+
ASN ND2 HD22 sing N N 53
|
| 1087 |
+
ASN OXT HXT sing N N 54
|
| 1088 |
+
ASP N CA sing N N 55
|
| 1089 |
+
ASP N H sing N N 56
|
| 1090 |
+
ASP N H2 sing N N 57
|
| 1091 |
+
ASP CA C sing N N 58
|
| 1092 |
+
ASP CA CB sing N N 59
|
| 1093 |
+
ASP CA HA sing N N 60
|
| 1094 |
+
ASP C O doub N N 61
|
| 1095 |
+
ASP C OXT sing N N 62
|
| 1096 |
+
ASP CB CG sing N N 63
|
| 1097 |
+
ASP CB HB2 sing N N 64
|
| 1098 |
+
ASP CB HB3 sing N N 65
|
| 1099 |
+
ASP CG OD1 doub N N 66
|
| 1100 |
+
ASP CG OD2 sing N N 67
|
| 1101 |
+
ASP OD2 HD2 sing N N 68
|
| 1102 |
+
ASP OXT HXT sing N N 69
|
| 1103 |
+
CYS N CA sing N N 70
|
| 1104 |
+
CYS N H sing N N 71
|
| 1105 |
+
CYS N H2 sing N N 72
|
| 1106 |
+
CYS CA C sing N N 73
|
| 1107 |
+
CYS CA CB sing N N 74
|
| 1108 |
+
CYS CA HA sing N N 75
|
| 1109 |
+
CYS C O doub N N 76
|
| 1110 |
+
CYS C OXT sing N N 77
|
| 1111 |
+
CYS CB SG sing N N 78
|
| 1112 |
+
CYS CB HB2 sing N N 79
|
| 1113 |
+
CYS CB HB3 sing N N 80
|
| 1114 |
+
CYS SG HG sing N N 81
|
| 1115 |
+
CYS OXT HXT sing N N 82
|
| 1116 |
+
GLN N CA sing N N 83
|
| 1117 |
+
GLN N H sing N N 84
|
| 1118 |
+
GLN N H2 sing N N 85
|
| 1119 |
+
GLN CA C sing N N 86
|
| 1120 |
+
GLN CA CB sing N N 87
|
| 1121 |
+
GLN CA HA sing N N 88
|
| 1122 |
+
GLN C O doub N N 89
|
| 1123 |
+
GLN C OXT sing N N 90
|
| 1124 |
+
GLN CB CG sing N N 91
|
| 1125 |
+
GLN CB HB2 sing N N 92
|
| 1126 |
+
GLN CB HB3 sing N N 93
|
| 1127 |
+
GLN CG CD sing N N 94
|
| 1128 |
+
GLN CG HG2 sing N N 95
|
| 1129 |
+
GLN CG HG3 sing N N 96
|
| 1130 |
+
GLN CD OE1 doub N N 97
|
| 1131 |
+
GLN CD NE2 sing N N 98
|
| 1132 |
+
GLN NE2 HE21 sing N N 99
|
| 1133 |
+
GLN NE2 HE22 sing N N 100
|
| 1134 |
+
GLN OXT HXT sing N N 101
|
| 1135 |
+
GLU N CA sing N N 102
|
| 1136 |
+
GLU N H sing N N 103
|
| 1137 |
+
GLU N H2 sing N N 104
|
| 1138 |
+
GLU CA C sing N N 105
|
| 1139 |
+
GLU CA CB sing N N 106
|
| 1140 |
+
GLU CA HA sing N N 107
|
| 1141 |
+
GLU C O doub N N 108
|
| 1142 |
+
GLU C OXT sing N N 109
|
| 1143 |
+
GLU CB CG sing N N 110
|
| 1144 |
+
GLU CB HB2 sing N N 111
|
| 1145 |
+
GLU CB HB3 sing N N 112
|
| 1146 |
+
GLU CG CD sing N N 113
|
| 1147 |
+
GLU CG HG2 sing N N 114
|
| 1148 |
+
GLU CG HG3 sing N N 115
|
| 1149 |
+
GLU CD OE1 doub N N 116
|
| 1150 |
+
GLU CD OE2 sing N N 117
|
| 1151 |
+
GLU OE2 HE2 sing N N 118
|
| 1152 |
+
GLU OXT HXT sing N N 119
|
| 1153 |
+
GLY N CA sing N N 120
|
| 1154 |
+
GLY N H sing N N 121
|
| 1155 |
+
GLY N H2 sing N N 122
|
| 1156 |
+
GLY CA C sing N N 123
|
| 1157 |
+
GLY CA HA2 sing N N 124
|
| 1158 |
+
GLY CA HA3 sing N N 125
|
| 1159 |
+
GLY C O doub N N 126
|
| 1160 |
+
GLY C OXT sing N N 127
|
| 1161 |
+
GLY OXT HXT sing N N 128
|
| 1162 |
+
ILE N CA sing N N 129
|
| 1163 |
+
ILE N H sing N N 130
|
| 1164 |
+
ILE N H2 sing N N 131
|
| 1165 |
+
ILE CA C sing N N 132
|
| 1166 |
+
ILE CA CB sing N N 133
|
| 1167 |
+
ILE CA HA sing N N 134
|
| 1168 |
+
ILE C O doub N N 135
|
| 1169 |
+
ILE C OXT sing N N 136
|
| 1170 |
+
ILE CB CG1 sing N N 137
|
| 1171 |
+
ILE CB CG2 sing N N 138
|
| 1172 |
+
ILE CB HB sing N N 139
|
| 1173 |
+
ILE CG1 CD1 sing N N 140
|
| 1174 |
+
ILE CG1 HG12 sing N N 141
|
| 1175 |
+
ILE CG1 HG13 sing N N 142
|
| 1176 |
+
ILE CG2 HG21 sing N N 143
|
| 1177 |
+
ILE CG2 HG22 sing N N 144
|
| 1178 |
+
ILE CG2 HG23 sing N N 145
|
| 1179 |
+
ILE CD1 HD11 sing N N 146
|
| 1180 |
+
ILE CD1 HD12 sing N N 147
|
| 1181 |
+
ILE CD1 HD13 sing N N 148
|
| 1182 |
+
ILE OXT HXT sing N N 149
|
| 1183 |
+
LEU N CA sing N N 150
|
| 1184 |
+
LEU N H sing N N 151
|
| 1185 |
+
LEU N H2 sing N N 152
|
| 1186 |
+
LEU CA C sing N N 153
|
| 1187 |
+
LEU CA CB sing N N 154
|
| 1188 |
+
LEU CA HA sing N N 155
|
| 1189 |
+
LEU C O doub N N 156
|
| 1190 |
+
LEU C OXT sing N N 157
|
| 1191 |
+
LEU CB CG sing N N 158
|
| 1192 |
+
LEU CB HB2 sing N N 159
|
| 1193 |
+
LEU CB HB3 sing N N 160
|
| 1194 |
+
LEU CG CD1 sing N N 161
|
| 1195 |
+
LEU CG CD2 sing N N 162
|
| 1196 |
+
LEU CG HG sing N N 163
|
| 1197 |
+
LEU CD1 HD11 sing N N 164
|
| 1198 |
+
LEU CD1 HD12 sing N N 165
|
| 1199 |
+
LEU CD1 HD13 sing N N 166
|
| 1200 |
+
LEU CD2 HD21 sing N N 167
|
| 1201 |
+
LEU CD2 HD22 sing N N 168
|
| 1202 |
+
LEU CD2 HD23 sing N N 169
|
| 1203 |
+
LEU OXT HXT sing N N 170
|
| 1204 |
+
LYS N CA sing N N 171
|
| 1205 |
+
LYS N H sing N N 172
|
| 1206 |
+
LYS N H2 sing N N 173
|
| 1207 |
+
LYS CA C sing N N 174
|
| 1208 |
+
LYS CA CB sing N N 175
|
| 1209 |
+
LYS CA HA sing N N 176
|
| 1210 |
+
LYS C O doub N N 177
|
| 1211 |
+
LYS C OXT sing N N 178
|
| 1212 |
+
LYS CB CG sing N N 179
|
| 1213 |
+
LYS CB HB2 sing N N 180
|
| 1214 |
+
LYS CB HB3 sing N N 181
|
| 1215 |
+
LYS CG CD sing N N 182
|
| 1216 |
+
LYS CG HG2 sing N N 183
|
| 1217 |
+
LYS CG HG3 sing N N 184
|
| 1218 |
+
LYS CD CE sing N N 185
|
| 1219 |
+
LYS CD HD2 sing N N 186
|
| 1220 |
+
LYS CD HD3 sing N N 187
|
| 1221 |
+
LYS CE NZ sing N N 188
|
| 1222 |
+
LYS CE HE2 sing N N 189
|
| 1223 |
+
LYS CE HE3 sing N N 190
|
| 1224 |
+
LYS NZ HZ1 sing N N 191
|
| 1225 |
+
LYS NZ HZ2 sing N N 192
|
| 1226 |
+
LYS NZ HZ3 sing N N 193
|
| 1227 |
+
LYS OXT HXT sing N N 194
|
| 1228 |
+
MET N CA sing N N 195
|
| 1229 |
+
MET N H sing N N 196
|
| 1230 |
+
MET N H2 sing N N 197
|
| 1231 |
+
MET CA C sing N N 198
|
| 1232 |
+
MET CA CB sing N N 199
|
| 1233 |
+
MET CA HA sing N N 200
|
| 1234 |
+
MET C O doub N N 201
|
| 1235 |
+
MET C OXT sing N N 202
|
| 1236 |
+
MET CB CG sing N N 203
|
| 1237 |
+
MET CB HB2 sing N N 204
|
| 1238 |
+
MET CB HB3 sing N N 205
|
| 1239 |
+
MET CG SD sing N N 206
|
| 1240 |
+
MET CG HG2 sing N N 207
|
| 1241 |
+
MET CG HG3 sing N N 208
|
| 1242 |
+
MET SD CE sing N N 209
|
| 1243 |
+
MET CE HE1 sing N N 210
|
| 1244 |
+
MET CE HE2 sing N N 211
|
| 1245 |
+
MET CE HE3 sing N N 212
|
| 1246 |
+
MET OXT HXT sing N N 213
|
| 1247 |
+
PHE N CA sing N N 214
|
| 1248 |
+
PHE N H sing N N 215
|
| 1249 |
+
PHE N H2 sing N N 216
|
| 1250 |
+
PHE CA C sing N N 217
|
| 1251 |
+
PHE CA CB sing N N 218
|
| 1252 |
+
PHE CA HA sing N N 219
|
| 1253 |
+
PHE C O doub N N 220
|
| 1254 |
+
PHE C OXT sing N N 221
|
| 1255 |
+
PHE CB CG sing N N 222
|
| 1256 |
+
PHE CB HB2 sing N N 223
|
| 1257 |
+
PHE CB HB3 sing N N 224
|
| 1258 |
+
PHE CG CD1 doub Y N 225
|
| 1259 |
+
PHE CG CD2 sing Y N 226
|
| 1260 |
+
PHE CD1 CE1 sing Y N 227
|
| 1261 |
+
PHE CD1 HD1 sing N N 228
|
| 1262 |
+
PHE CD2 CE2 doub Y N 229
|
| 1263 |
+
PHE CD2 HD2 sing N N 230
|
| 1264 |
+
PHE CE1 CZ doub Y N 231
|
| 1265 |
+
PHE CE1 HE1 sing N N 232
|
| 1266 |
+
PHE CE2 CZ sing Y N 233
|
| 1267 |
+
PHE CE2 HE2 sing N N 234
|
| 1268 |
+
PHE CZ HZ sing N N 235
|
| 1269 |
+
PHE OXT HXT sing N N 236
|
| 1270 |
+
PRO N CA sing N N 237
|
| 1271 |
+
PRO N CD sing N N 238
|
| 1272 |
+
PRO N H sing N N 239
|
| 1273 |
+
PRO CA C sing N N 240
|
| 1274 |
+
PRO CA CB sing N N 241
|
| 1275 |
+
PRO CA HA sing N N 242
|
| 1276 |
+
PRO C O doub N N 243
|
| 1277 |
+
PRO C OXT sing N N 244
|
| 1278 |
+
PRO CB CG sing N N 245
|
| 1279 |
+
PRO CB HB2 sing N N 246
|
| 1280 |
+
PRO CB HB3 sing N N 247
|
| 1281 |
+
PRO CG CD sing N N 248
|
| 1282 |
+
PRO CG HG2 sing N N 249
|
| 1283 |
+
PRO CG HG3 sing N N 250
|
| 1284 |
+
PRO CD HD2 sing N N 251
|
| 1285 |
+
PRO CD HD3 sing N N 252
|
| 1286 |
+
PRO OXT HXT sing N N 253
|
| 1287 |
+
SER N CA sing N N 254
|
| 1288 |
+
SER N H sing N N 255
|
| 1289 |
+
SER N H2 sing N N 256
|
| 1290 |
+
SER CA C sing N N 257
|
| 1291 |
+
SER CA CB sing N N 258
|
| 1292 |
+
SER CA HA sing N N 259
|
| 1293 |
+
SER C O doub N N 260
|
| 1294 |
+
SER C OXT sing N N 261
|
| 1295 |
+
SER CB OG sing N N 262
|
| 1296 |
+
SER CB HB2 sing N N 263
|
| 1297 |
+
SER CB HB3 sing N N 264
|
| 1298 |
+
SER OG HG sing N N 265
|
| 1299 |
+
SER OXT HXT sing N N 266
|
| 1300 |
+
THR N CA sing N N 267
|
| 1301 |
+
THR N H sing N N 268
|
| 1302 |
+
THR N H2 sing N N 269
|
| 1303 |
+
THR CA C sing N N 270
|
| 1304 |
+
THR CA CB sing N N 271
|
| 1305 |
+
THR CA HA sing N N 272
|
| 1306 |
+
THR C O doub N N 273
|
| 1307 |
+
THR C OXT sing N N 274
|
| 1308 |
+
THR CB OG1 sing N N 275
|
| 1309 |
+
THR CB CG2 sing N N 276
|
| 1310 |
+
THR CB HB sing N N 277
|
| 1311 |
+
THR OG1 HG1 sing N N 278
|
| 1312 |
+
THR CG2 HG21 sing N N 279
|
| 1313 |
+
THR CG2 HG22 sing N N 280
|
| 1314 |
+
THR CG2 HG23 sing N N 281
|
| 1315 |
+
THR OXT HXT sing N N 282
|
| 1316 |
+
TYR N CA sing N N 283
|
| 1317 |
+
TYR N H sing N N 284
|
| 1318 |
+
TYR N H2 sing N N 285
|
| 1319 |
+
TYR CA C sing N N 286
|
| 1320 |
+
TYR CA CB sing N N 287
|
| 1321 |
+
TYR CA HA sing N N 288
|
| 1322 |
+
TYR C O doub N N 289
|
| 1323 |
+
TYR C OXT sing N N 290
|
| 1324 |
+
TYR CB CG sing N N 291
|
| 1325 |
+
TYR CB HB2 sing N N 292
|
| 1326 |
+
TYR CB HB3 sing N N 293
|
| 1327 |
+
TYR CG CD1 doub Y N 294
|
| 1328 |
+
TYR CG CD2 sing Y N 295
|
| 1329 |
+
TYR CD1 CE1 sing Y N 296
|
| 1330 |
+
TYR CD1 HD1 sing N N 297
|
| 1331 |
+
TYR CD2 CE2 doub Y N 298
|
| 1332 |
+
TYR CD2 HD2 sing N N 299
|
| 1333 |
+
TYR CE1 CZ doub Y N 300
|
| 1334 |
+
TYR CE1 HE1 sing N N 301
|
| 1335 |
+
TYR CE2 CZ sing Y N 302
|
| 1336 |
+
TYR CE2 HE2 sing N N 303
|
| 1337 |
+
TYR CZ OH sing N N 304
|
| 1338 |
+
TYR OH HH sing N N 305
|
| 1339 |
+
TYR OXT HXT sing N N 306
|
| 1340 |
+
VAL N CA sing N N 307
|
| 1341 |
+
VAL N H sing N N 308
|
| 1342 |
+
VAL N H2 sing N N 309
|
| 1343 |
+
VAL CA C sing N N 310
|
| 1344 |
+
VAL CA CB sing N N 311
|
| 1345 |
+
VAL CA HA sing N N 312
|
| 1346 |
+
VAL C O doub N N 313
|
| 1347 |
+
VAL C OXT sing N N 314
|
| 1348 |
+
VAL CB CG1 sing N N 315
|
| 1349 |
+
VAL CB CG2 sing N N 316
|
| 1350 |
+
VAL CB HB sing N N 317
|
| 1351 |
+
VAL CG1 HG11 sing N N 318
|
| 1352 |
+
VAL CG1 HG12 sing N N 319
|
| 1353 |
+
VAL CG1 HG13 sing N N 320
|
| 1354 |
+
VAL CG2 HG21 sing N N 321
|
| 1355 |
+
VAL CG2 HG22 sing N N 322
|
| 1356 |
+
VAL CG2 HG23 sing N N 323
|
| 1357 |
+
VAL OXT HXT sing N N 324
|
| 1358 |
+
#
|
| 1359 |
+
_pdbx_nmr_spectrometer.spectrometer_id 1
|
| 1360 |
+
_pdbx_nmr_spectrometer.model UNITY
|
| 1361 |
+
_pdbx_nmr_spectrometer.manufacturer Varian
|
| 1362 |
+
_pdbx_nmr_spectrometer.field_strength 500
|
| 1363 |
+
_pdbx_nmr_spectrometer.type ?
|
| 1364 |
+
#
|
| 1365 |
+
_atom_sites.entry_id 1B9G
|
| 1366 |
+
_atom_sites.fract_transf_matrix[1][1] 1.000000
|
| 1367 |
+
_atom_sites.fract_transf_matrix[1][2] 0.000000
|
| 1368 |
+
_atom_sites.fract_transf_matrix[1][3] 0.000000
|
| 1369 |
+
_atom_sites.fract_transf_matrix[2][1] 0.000000
|
| 1370 |
+
_atom_sites.fract_transf_matrix[2][2] 1.000000
|
| 1371 |
+
_atom_sites.fract_transf_matrix[2][3] 0.000000
|
| 1372 |
+
_atom_sites.fract_transf_matrix[3][1] 0.000000
|
| 1373 |
+
_atom_sites.fract_transf_matrix[3][2] 0.000000
|
| 1374 |
+
_atom_sites.fract_transf_matrix[3][3] 1.000000
|
| 1375 |
+
_atom_sites.fract_transf_vector[1] 0.00000
|
| 1376 |
+
_atom_sites.fract_transf_vector[2] 0.00000
|
| 1377 |
+
_atom_sites.fract_transf_vector[3] 0.00000
|
| 1378 |
+
#
|
| 1379 |
+
loop_
|
| 1380 |
+
_atom_type.symbol
|
| 1381 |
+
C
|
| 1382 |
+
N
|
| 1383 |
+
O
|
| 1384 |
+
S
|
| 1385 |
+
#
|
| 1386 |
+
loop_
|
| 1387 |
+
_atom_site.group_PDB
|
| 1388 |
+
_atom_site.id
|
| 1389 |
+
_atom_site.type_symbol
|
| 1390 |
+
_atom_site.label_atom_id
|
| 1391 |
+
_atom_site.label_alt_id
|
| 1392 |
+
_atom_site.label_comp_id
|
| 1393 |
+
_atom_site.label_asym_id
|
| 1394 |
+
_atom_site.label_entity_id
|
| 1395 |
+
_atom_site.label_seq_id
|
| 1396 |
+
_atom_site.pdbx_PDB_ins_code
|
| 1397 |
+
_atom_site.Cartn_x
|
| 1398 |
+
_atom_site.Cartn_y
|
| 1399 |
+
_atom_site.Cartn_z
|
| 1400 |
+
_atom_site.occupancy
|
| 1401 |
+
_atom_site.B_iso_or_equiv
|
| 1402 |
+
_atom_site.pdbx_formal_charge
|
| 1403 |
+
_atom_site.auth_seq_id
|
| 1404 |
+
_atom_site.auth_comp_id
|
| 1405 |
+
_atom_site.auth_asym_id
|
| 1406 |
+
_atom_site.auth_atom_id
|
| 1407 |
+
_atom_site.pdbx_PDB_model_num
|
| 1408 |
+
ATOM 1 N N . GLY A 1 1 ? -4.940 -2.720 4.600 1.00 12.00 ? 1 GLY A N 1
|
| 1409 |
+
ATOM 2 C CA . GLY A 1 1 ? -4.630 -1.940 5.810 1.00 12.00 ? 1 GLY A CA 1
|
| 1410 |
+
ATOM 3 C C . GLY A 1 1 ? -5.810 -1.170 6.460 1.00 12.00 ? 1 GLY A C 1
|
| 1411 |
+
ATOM 4 O O . GLY A 1 1 ? -6.400 -1.700 7.400 1.00 12.00 ? 1 GLY A O 1
|
| 1412 |
+
ATOM 5 N N . PRO A 1 2 ? -6.090 0.060 6.000 1.00 12.00 ? 2 PRO A N 1
|
| 1413 |
+
ATOM 6 C CA . PRO A 1 2 ? -7.110 0.920 6.630 1.00 12.00 ? 2 PRO A CA 1
|
| 1414 |
+
ATOM 7 C C . PRO A 1 2 ? -8.480 1.050 5.900 1.00 12.00 ? 2 PRO A C 1
|
| 1415 |
+
ATOM 8 O O . PRO A 1 2 ? -9.340 0.210 6.150 1.00 12.00 ? 2 PRO A O 1
|
| 1416 |
+
ATOM 9 C CB . PRO A 1 2 ? -6.380 2.260 6.760 1.00 12.00 ? 2 PRO A CB 1
|
| 1417 |
+
ATOM 10 C CG . PRO A 1 2 ? -5.500 2.320 5.510 1.00 12.00 ? 2 PRO A CG 1
|
| 1418 |
+
ATOM 11 C CD . PRO A 1 2 ? -5.160 0.870 5.190 1.00 12.00 ? 2 PRO A CD 1
|
| 1419 |
+
ATOM 12 N N . GLU A 1 3 ? -8.490 1.850 4.830 1.00 12.00 ? 3 GLU A N 1
|
| 1420 |
+
ATOM 13 C CA . GLU A 1 3 ? -9.610 2.550 4.140 1.00 12.00 ? 3 GLU A CA 1
|
| 1421 |
+
ATOM 14 C C . GLU A 1 3 ? -9.530 4.030 4.530 1.00 12.00 ? 3 GLU A C 1
|
| 1422 |
+
ATOM 15 O O . GLU A 1 3 ? -9.850 4.380 5.670 1.00 12.00 ? 3 GLU A O 1
|
| 1423 |
+
ATOM 16 C CB . GLU A 1 3 ? -11.030 2.000 4.380 1.00 12.00 ? 3 GLU A CB 1
|
| 1424 |
+
ATOM 17 C CG . GLU A 1 3 ? -11.280 0.720 3.570 1.00 12.00 ? 3 GLU A CG 1
|
| 1425 |
+
ATOM 18 C CD . GLU A 1 3 ? -12.360 -0.230 4.110 1.00 12.00 ? 3 GLU A CD 1
|
| 1426 |
+
ATOM 19 O OE1 . GLU A 1 3 ? -12.760 -0.090 5.290 1.00 12.00 ? 3 GLU A OE1 1
|
| 1427 |
+
ATOM 20 O OE2 . GLU A 1 3 ? -12.760 -1.110 3.320 1.00 12.00 ? 3 GLU A OE2 1
|
| 1428 |
+
ATOM 21 N N . THR A 1 4 ? -8.990 4.830 3.600 1.00 12.00 ? 4 THR A N 1
|
| 1429 |
+
ATOM 22 C CA . THR A 1 4 ? -8.510 6.230 3.750 1.00 12.00 ? 4 THR A CA 1
|
| 1430 |
+
ATOM 23 C C . THR A 1 4 ? -7.420 6.460 4.810 1.00 12.00 ? 4 THR A C 1
|
| 1431 |
+
ATOM 24 O O . THR A 1 4 ? -7.650 6.150 5.980 1.00 12.00 ? 4 THR A O 1
|
| 1432 |
+
ATOM 25 C CB . THR A 1 4 ? -9.600 7.320 3.790 1.00 12.00 ? 4 THR A CB 1
|
| 1433 |
+
ATOM 26 O OG1 . THR A 1 4 ? -8.950 8.590 3.680 1.00 12.00 ? 4 THR A OG1 1
|
| 1434 |
+
ATOM 27 C CG2 . THR A 1 4 ? -10.510 7.320 5.020 1.00 12.00 ? 4 THR A CG2 1
|
| 1435 |
+
ATOM 28 N N . LEU A 1 5 ? -6.230 6.880 4.350 1.00 12.00 ? 5 LEU A N 1
|
| 1436 |
+
ATOM 29 C CA . LEU A 1 5 ? -5.060 7.160 5.230 1.00 12.00 ? 5 LEU A CA 1
|
| 1437 |
+
ATOM 30 C C . LEU A 1 5 ? -3.830 7.910 4.650 1.00 12.00 ? 5 LEU A C 1
|
| 1438 |
+
ATOM 31 O O . LEU A 1 5 ? -2.780 7.910 5.300 1.00 12.00 ? 5 LEU A O 1
|
| 1439 |
+
ATOM 32 C CB . LEU A 1 5 ? -4.600 5.830 5.860 1.00 12.00 ? 5 LEU A CB 1
|
| 1440 |
+
ATOM 33 C CG . LEU A 1 5 ? -4.300 5.910 7.370 1.00 12.00 ? 5 LEU A CG 1
|
| 1441 |
+
ATOM 34 C CD1 . LEU A 1 5 ? -5.510 6.320 8.220 1.00 12.00 ? 5 LEU A CD1 1
|
| 1442 |
+
ATOM 35 C CD2 . LEU A 1 5 ? -3.760 4.570 7.860 1.00 12.00 ? 5 LEU A CD2 1
|
| 1443 |
+
ATOM 36 N N . CYS A 1 6 ? -3.970 8.740 3.610 1.00 12.00 ? 6 CYS A N 1
|
| 1444 |
+
ATOM 37 C CA . CYS A 1 6 ? -2.790 9.440 3.000 1.00 12.00 ? 6 CYS A CA 1
|
| 1445 |
+
ATOM 38 C C . CYS A 1 6 ? -2.060 10.460 3.900 1.00 12.00 ? 6 CYS A C 1
|
| 1446 |
+
ATOM 39 O O . CYS A 1 6 ? -0.910 10.810 3.620 1.00 12.00 ? 6 CYS A O 1
|
| 1447 |
+
ATOM 40 C CB . CYS A 1 6 ? -3.110 10.010 1.610 1.00 12.00 ? 6 CYS A CB 1
|
| 1448 |
+
ATOM 41 S SG . CYS A 1 6 ? -1.900 11.160 0.850 1.00 12.00 ? 6 CYS A SG 1
|
| 1449 |
+
ATOM 42 N N . GLY A 1 7 ? -2.640 10.790 5.050 1.00 12.00 ? 7 GLY A N 1
|
| 1450 |
+
ATOM 43 C CA . GLY A 1 7 ? -2.020 11.670 6.070 1.00 12.00 ? 7 GLY A CA 1
|
| 1451 |
+
ATOM 44 C C . GLY A 1 7 ? -0.980 10.920 6.910 1.00 12.00 ? 7 GLY A C 1
|
| 1452 |
+
ATOM 45 O O . GLY A 1 7 ? -1.240 10.590 8.070 1.00 12.00 ? 7 GLY A O 1
|
| 1453 |
+
ATOM 46 N N . ALA A 1 8 ? 0.120 10.540 6.240 1.00 12.00 ? 8 ALA A N 1
|
| 1454 |
+
ATOM 47 C CA . ALA A 1 8 ? 1.330 9.870 6.750 1.00 12.00 ? 8 ALA A CA 1
|
| 1455 |
+
ATOM 48 C C . ALA A 1 8 ? 1.160 8.430 7.280 1.00 12.00 ? 8 ALA A C 1
|
| 1456 |
+
ATOM 49 O O . ALA A 1 8 ? 1.910 7.540 6.910 1.00 12.00 ? 8 ALA A O 1
|
| 1457 |
+
ATOM 50 C CB . ALA A 1 8 ? 2.070 10.730 7.790 1.00 12.00 ? 8 ALA A CB 1
|
| 1458 |
+
ATOM 51 N N . GLU A 1 9 ? 0.100 8.210 8.050 1.00 12.00 ? 9 GLU A N 1
|
| 1459 |
+
ATOM 52 C CA . GLU A 1 9 ? -0.270 6.910 8.650 1.00 12.00 ? 9 GLU A CA 1
|
| 1460 |
+
ATOM 53 C C . GLU A 1 9 ? -0.380 5.750 7.630 1.00 12.00 ? 9 GLU A C 1
|
| 1461 |
+
ATOM 54 O O . GLU A 1 9 ? -0.170 4.590 8.000 1.00 12.00 ? 9 GLU A O 1
|
| 1462 |
+
ATOM 55 C CB . GLU A 1 9 ? -1.590 7.040 9.410 1.00 12.00 ? 9 GLU A CB 1
|
| 1463 |
+
ATOM 56 C CG . GLU A 1 9 ? -1.560 7.900 10.670 1.00 12.00 ? 9 GLU A CG 1
|
| 1464 |
+
ATOM 57 C CD . GLU A 1 9 ? -3.000 8.080 11.180 1.00 12.00 ? 9 GLU A CD 1
|
| 1465 |
+
ATOM 58 O OE1 . GLU A 1 9 ? -3.540 7.100 11.720 1.00 12.00 ? 9 GLU A OE1 1
|
| 1466 |
+
ATOM 59 O OE2 . GLU A 1 9 ? -3.530 9.200 10.990 1.00 12.00 ? 9 GLU A OE2 1
|
| 1467 |
+
ATOM 60 N N . LEU A 1 10 ? -0.660 6.080 6.370 1.00 12.00 ? 10 LEU A N 1
|
| 1468 |
+
ATOM 61 C CA . LEU A 1 10 ? -0.570 5.150 5.220 1.00 12.00 ? 10 LEU A CA 1
|
| 1469 |
+
ATOM 62 C C . LEU A 1 10 ? 0.660 4.220 5.270 1.00 12.00 ? 10 LEU A C 1
|
| 1470 |
+
ATOM 63 O O . LEU A 1 10 ? 0.490 3.010 5.190 1.00 12.00 ? 10 LEU A O 1
|
| 1471 |
+
ATOM 64 C CB . LEU A 1 10 ? -0.630 5.930 3.890 1.00 12.00 ? 10 LEU A CB 1
|
| 1472 |
+
ATOM 65 C CG . LEU A 1 10 ? 0.700 6.510 3.390 1.00 12.00 ? 10 LEU A CG 1
|
| 1473 |
+
ATOM 66 C CD1 . LEU A 1 10 ? 1.230 5.680 2.230 1.00 12.00 ? 10 LEU A CD1 1
|
| 1474 |
+
ATOM 67 C CD2 . LEU A 1 10 ? 0.590 7.980 2.980 1.00 12.00 ? 10 LEU A CD2 1
|
| 1475 |
+
ATOM 68 N N . VAL A 1 11 ? 1.780 4.770 5.740 1.00 12.00 ? 11 VAL A N 1
|
| 1476 |
+
ATOM 69 C CA . VAL A 1 11 ? 3.090 4.080 5.810 1.00 12.00 ? 11 VAL A CA 1
|
| 1477 |
+
ATOM 70 C C . VAL A 1 11 ? 3.040 2.890 6.780 1.00 12.00 ? 11 VAL A C 1
|
| 1478 |
+
ATOM 71 O O . VAL A 1 11 ? 3.440 1.800 6.380 1.00 12.00 ? 11 VAL A O 1
|
| 1479 |
+
ATOM 72 C CB . VAL A 1 11 ? 4.240 5.060 6.080 1.00 12.00 ? 11 VAL A CB 1
|
| 1480 |
+
ATOM 73 C CG1 . VAL A 1 11 ? 5.610 4.380 5.980 1.00 12.00 ? 11 VAL A CG1 1
|
| 1481 |
+
ATOM 74 C CG2 . VAL A 1 11 ? 4.270 6.210 5.060 1.00 12.00 ? 11 VAL A CG2 1
|
| 1482 |
+
ATOM 75 N N . ASP A 1 12 ? 2.360 3.010 7.920 1.00 12.00 ? 12 ASP A N 1
|
| 1483 |
+
ATOM 76 C CA . ASP A 1 12 ? 2.220 1.870 8.860 1.00 12.00 ? 12 ASP A CA 1
|
| 1484 |
+
ATOM 77 C C . ASP A 1 12 ? 1.390 0.700 8.290 1.00 12.00 ? 12 ASP A C 1
|
| 1485 |
+
ATOM 78 O O . ASP A 1 12 ? 1.850 -0.440 8.300 1.00 12.00 ? 12 ASP A O 1
|
| 1486 |
+
ATOM 79 C CB . ASP A 1 12 ? 1.770 2.260 10.280 1.00 12.00 ? 12 ASP A CB 1
|
| 1487 |
+
ATOM 80 C CG . ASP A 1 12 ? 0.410 2.960 10.400 1.00 12.00 ? 12 ASP A CG 1
|
| 1488 |
+
ATOM 81 O OD1 . ASP A 1 12 ? -0.610 2.280 10.170 1.00 12.00 ? 12 ASP A OD1 1
|
| 1489 |
+
ATOM 82 O OD2 . ASP A 1 12 ? 0.440 4.170 10.700 1.00 12.00 ? 12 ASP A OD2 1
|
| 1490 |
+
ATOM 83 N N . ALA A 1 13 ? 0.300 1.040 7.600 1.00 12.00 ? 13 ALA A N 1
|
| 1491 |
+
ATOM 84 C CA . ALA A 1 13 ? -0.570 0.080 6.900 1.00 12.00 ? 13 ALA A CA 1
|
| 1492 |
+
ATOM 85 C C . ALA A 1 13 ? 0.150 -0.600 5.730 1.00 12.00 ? 13 ALA A C 1
|
| 1493 |
+
ATOM 86 O O . ALA A 1 13 ? 0.190 -1.820 5.630 1.00 12.00 ? 13 ALA A O 1
|
| 1494 |
+
ATOM 87 C CB . ALA A 1 13 ? -1.810 0.830 6.410 1.00 12.00 ? 13 ALA A CB 1
|
| 1495 |
+
ATOM 88 N N . LEU A 1 14 ? 0.830 0.220 4.930 1.00 12.00 ? 14 LEU A N 1
|
| 1496 |
+
ATOM 89 C CA . LEU A 1 14 ? 1.760 -0.200 3.860 1.00 12.00 ? 14 LEU A CA 1
|
| 1497 |
+
ATOM 90 C C . LEU A 1 14 ? 2.840 -1.190 4.370 1.00 12.00 ? 14 LEU A C 1
|
| 1498 |
+
ATOM 91 O O . LEU A 1 14 ? 2.840 -2.340 3.960 1.00 12.00 ? 14 LEU A O 1
|
| 1499 |
+
ATOM 92 C CB . LEU A 1 14 ? 2.230 1.130 3.270 1.00 12.00 ? 14 LEU A CB 1
|
| 1500 |
+
ATOM 93 C CG . LEU A 1 14 ? 3.470 1.140 2.380 1.00 12.00 ? 14 LEU A CG 1
|
| 1501 |
+
ATOM 94 C CD1 . LEU A 1 14 ? 3.300 2.150 1.240 1.00 12.00 ? 14 LEU A CD1 1
|
| 1502 |
+
ATOM 95 C CD2 . LEU A 1 14 ? 4.700 1.490 3.210 1.00 12.00 ? 14 LEU A CD2 1
|
| 1503 |
+
ATOM 96 N N . GLN A 1 15 ? 3.490 -0.830 5.480 1.00 12.00 ? 15 GLN A N 1
|
| 1504 |
+
ATOM 97 C CA . GLN A 1 15 ? 4.540 -1.640 6.120 1.00 12.00 ? 15 GLN A CA 1
|
| 1505 |
+
ATOM 98 C C . GLN A 1 15 ? 4.120 -2.970 6.780 1.00 12.00 ? 15 GLN A C 1
|
| 1506 |
+
ATOM 99 O O . GLN A 1 15 ? 5.000 -3.750 7.130 1.00 12.00 ? 15 GLN A O 1
|
| 1507 |
+
ATOM 100 C CB . GLN A 1 15 ? 5.350 -0.790 7.100 1.00 12.00 ? 15 GLN A CB 1
|
| 1508 |
+
ATOM 101 C CG . GLN A 1 15 ? 6.270 0.180 6.350 1.00 12.00 ? 15 GLN A CG 1
|
| 1509 |
+
ATOM 102 C CD . GLN A 1 15 ? 6.830 1.320 7.210 1.00 12.00 ? 15 GLN A CD 1
|
| 1510 |
+
ATOM 103 O OE1 . GLN A 1 15 ? 7.910 1.840 6.990 1.00 12.00 ? 15 GLN A OE1 1
|
| 1511 |
+
ATOM 104 N NE2 . GLN A 1 15 ? 6.040 1.850 8.140 1.00 12.00 ? 15 GLN A NE2 1
|
| 1512 |
+
ATOM 105 N N . PHE A 1 16 ? 2.820 -3.230 6.940 1.00 12.00 ? 16 PHE A N 1
|
| 1513 |
+
ATOM 106 C CA . PHE A 1 16 ? 2.350 -4.580 7.340 1.00 12.00 ? 16 PHE A CA 1
|
| 1514 |
+
ATOM 107 C C . PHE A 1 16 ? 2.650 -5.640 6.260 1.00 12.00 ? 16 PHE A C 1
|
| 1515 |
+
ATOM 108 O O . PHE A 1 16 ? 2.920 -6.810 6.560 1.00 12.00 ? 16 PHE A O 1
|
| 1516 |
+
ATOM 109 C CB . PHE A 1 16 ? 0.870 -4.570 7.790 1.00 12.00 ? 16 PHE A CB 1
|
| 1517 |
+
ATOM 110 C CG . PHE A 1 16 ? -0.210 -5.240 6.920 1.00 12.00 ? 16 PHE A CG 1
|
| 1518 |
+
ATOM 111 C CD1 . PHE A 1 16 ? -0.290 -6.650 6.830 1.00 12.00 ? 16 PHE A CD1 1
|
| 1519 |
+
ATOM 112 C CD2 . PHE A 1 16 ? -1.220 -4.440 6.330 1.00 12.00 ? 16 PHE A CD2 1
|
| 1520 |
+
ATOM 113 C CE1 . PHE A 1 16 ? -1.350 -7.260 6.130 1.00 12.00 ? 16 PHE A CE1 1
|
| 1521 |
+
ATOM 114 C CE2 . PHE A 1 16 ? -2.290 -5.040 5.630 1.00 12.00 ? 16 PHE A CE2 1
|
| 1522 |
+
ATOM 115 C CZ . PHE A 1 16 ? -2.340 -6.450 5.530 1.00 12.00 ? 16 PHE A CZ 1
|
| 1523 |
+
ATOM 116 N N . VAL A 1 17 ? 2.710 -5.160 5.020 1.00 12.00 ? 17 VAL A N 1
|
| 1524 |
+
ATOM 117 C CA . VAL A 1 17 ? 2.760 -5.980 3.790 1.00 12.00 ? 17 VAL A CA 1
|
| 1525 |
+
ATOM 118 C C . VAL A 1 17 ? 4.200 -6.190 3.280 1.00 12.00 ? 17 VAL A C 1
|
| 1526 |
+
ATOM 119 O O . VAL A 1 17 ? 4.730 -7.290 3.330 1.00 12.00 ? 17 VAL A O 1
|
| 1527 |
+
ATOM 120 C CB . VAL A 1 17 ? 1.880 -5.280 2.730 1.00 12.00 ? 17 VAL A CB 1
|
| 1528 |
+
ATOM 121 C CG1 . VAL A 1 17 ? 1.870 -5.970 1.360 1.00 12.00 ? 17 VAL A CG1 1
|
| 1529 |
+
ATOM 122 C CG2 . VAL A 1 17 ? 0.430 -5.140 3.210 1.00 12.00 ? 17 VAL A CG2 1
|
| 1530 |
+
ATOM 123 N N . CYS A 1 18 ? 4.830 -5.050 2.990 1.00 12.00 ? 18 CYS A N 1
|
| 1531 |
+
ATOM 124 C CA . CYS A 1 18 ? 5.940 -4.890 2.040 1.00 12.00 ? 18 CYS A CA 1
|
| 1532 |
+
ATOM 125 C C . CYS A 1 18 ? 7.200 -5.770 2.250 1.00 12.00 ? 18 CYS A C 1
|
| 1533 |
+
ATOM 126 O O . CYS A 1 18 ? 8.110 -5.420 2.990 1.00 12.00 ? 18 CYS A O 1
|
| 1534 |
+
ATOM 127 C CB . CYS A 1 18 ? 6.270 -3.400 1.920 1.00 12.00 ? 18 CYS A CB 1
|
| 1535 |
+
ATOM 128 S SG . CYS A 1 18 ? 4.770 -2.330 1.840 1.00 12.00 ? 18 CYS A SG 1
|
| 1536 |
+
ATOM 129 N N . GLY A 1 19 ? 7.140 -6.940 1.600 1.00 12.00 ? 19 GLY A N 1
|
| 1537 |
+
ATOM 130 C CA . GLY A 1 19 ? 8.270 -7.880 1.450 1.00 12.00 ? 19 GLY A CA 1
|
| 1538 |
+
ATOM 131 C C . GLY A 1 19 ? 7.980 -8.950 0.380 1.00 12.00 ? 19 GLY A C 1
|
| 1539 |
+
ATOM 132 O O . GLY A 1 19 ? 7.610 -10.080 0.720 1.00 12.00 ? 19 GLY A O 1
|
| 1540 |
+
ATOM 133 N N . ASP A 1 20 ? 8.170 -8.580 -0.890 1.00 12.00 ? 20 ASP A N 1
|
| 1541 |
+
ATOM 134 C CA . ASP A 1 20 ? 7.770 -9.320 -2.120 1.00 12.00 ? 20 ASP A CA 1
|
| 1542 |
+
ATOM 135 C C . ASP A 1 20 ? 6.240 -9.410 -2.270 1.00 12.00 ? 20 ASP A C 1
|
| 1543 |
+
ATOM 136 O O . ASP A 1 20 ? 5.670 -9.160 -3.330 1.00 12.00 ? 20 ASP A O 1
|
| 1544 |
+
ATOM 137 C CB . ASP A 1 20 ? 8.440 -10.690 -2.310 1.00 12.00 ? 20 ASP A CB 1
|
| 1545 |
+
ATOM 138 C CG . ASP A 1 20 ? 8.120 -11.290 -3.690 1.00 12.00 ? 20 ASP A CG 1
|
| 1546 |
+
ATOM 139 O OD1 . ASP A 1 20 ? 8.430 -10.620 -4.700 1.00 12.00 ? 20 ASP A OD1 1
|
| 1547 |
+
ATOM 140 O OD2 . ASP A 1 20 ? 7.530 -12.400 -3.690 1.00 12.00 ? 20 ASP A OD2 1
|
| 1548 |
+
ATOM 141 N N . ARG A 1 21 ? 5.590 -9.770 -1.160 1.00 12.00 ? 21 ARG A N 1
|
| 1549 |
+
ATOM 142 C CA . ARG A 1 21 ? 4.190 -9.440 -0.850 1.00 12.00 ? 21 ARG A CA 1
|
| 1550 |
+
ATOM 143 C C . ARG A 1 21 ? 4.240 -7.920 -0.530 1.00 12.00 ? 21 ARG A C 1
|
| 1551 |
+
ATOM 144 O O . ARG A 1 21 ? 4.500 -7.540 0.600 1.00 12.00 ? 21 ARG A O 1
|
| 1552 |
+
ATOM 145 C CB . ARG A 1 21 ? 3.890 -10.310 0.380 1.00 12.00 ? 21 ARG A CB 1
|
| 1553 |
+
ATOM 146 C CG . ARG A 1 21 ? 2.410 -10.640 0.640 1.00 12.00 ? 21 ARG A CG 1
|
| 1554 |
+
ATOM 147 C CD . ARG A 1 21 ? 1.630 -9.540 1.360 1.00 12.00 ? 21 ARG A CD 1
|
| 1555 |
+
ATOM 148 N NE . ARG A 1 21 ? 2.060 -9.330 2.760 1.00 12.00 ? 21 ARG A NE 1
|
| 1556 |
+
ATOM 149 C CZ . ARG A 1 21 ? 1.400 -9.720 3.850 1.00 12.00 ? 21 ARG A CZ 1
|
| 1557 |
+
ATOM 150 N NH1 . ARG A 1 21 ? 0.290 -10.440 3.800 1.00 12.00 ? 21 ARG A NH1 1
|
| 1558 |
+
ATOM 151 N NH2 . ARG A 1 21 ? 1.750 -9.240 5.040 1.00 12.00 ? 21 ARG A NH2 1
|
| 1559 |
+
ATOM 152 N N . GLY A 1 22 ? 4.480 -7.160 -1.610 1.00 12.00 ? 22 GLY A N 1
|
| 1560 |
+
ATOM 153 C CA . GLY A 1 22 ? 4.780 -5.720 -1.580 1.00 12.00 ? 22 GLY A CA 1
|
| 1561 |
+
ATOM 154 C C . GLY A 1 22 ? 6.250 -5.400 -1.920 1.00 12.00 ? 22 GLY A C 1
|
| 1562 |
+
ATOM 155 O O . GLY A 1 22 ? 6.950 -6.220 -2.490 1.00 12.00 ? 22 GLY A O 1
|
| 1563 |
+
ATOM 156 N N . PHE A 1 23 ? 6.670 -4.160 -1.650 1.00 12.00 ? 23 PHE A N 1
|
| 1564 |
+
ATOM 157 C CA . PHE A 1 23 ? 8.070 -3.720 -1.880 1.00 12.00 ? 23 PHE A CA 1
|
| 1565 |
+
ATOM 158 C C . PHE A 1 23 ? 9.030 -4.010 -0.690 1.00 12.00 ? 23 PHE A C 1
|
| 1566 |
+
ATOM 159 O O . PHE A 1 23 ? 8.890 -5.060 -0.070 1.00 12.00 ? 23 PHE A O 1
|
| 1567 |
+
ATOM 160 C CB . PHE A 1 23 ? 8.060 -2.230 -2.310 1.00 12.00 ? 23 PHE A CB 1
|
| 1568 |
+
ATOM 161 C CG . PHE A 1 23 ? 7.730 -1.210 -1.210 1.00 12.00 ? 23 PHE A CG 1
|
| 1569 |
+
ATOM 162 C CD1 . PHE A 1 23 ? 6.394 -0.893 -0.909 1.00 12.00 ? 23 PHE A CD1 1
|
| 1570 |
+
ATOM 163 C CD2 . PHE A 1 23 ? 8.781 -0.584 -0.502 1.00 12.00 ? 23 PHE A CD2 1
|
| 1571 |
+
ATOM 164 C CE1 . PHE A 1 23 ? 6.080 0.083 0.054 1.00 12.00 ? 23 PHE A CE1 1
|
| 1572 |
+
ATOM 165 C CE2 . PHE A 1 23 ? 8.473 0.372 0.492 1.00 12.00 ? 23 PHE A CE2 1
|
| 1573 |
+
ATOM 166 C CZ . PHE A 1 23 ? 7.124 0.707 0.749 1.00 12.00 ? 23 PHE A CZ 1
|
| 1574 |
+
ATOM 167 N N . TYR A 1 24 ? 10.190 -3.350 -0.690 1.00 12.00 ? 24 TYR A N 1
|
| 1575 |
+
ATOM 168 C CA . TYR A 1 24 ? 11.020 -3.060 0.510 1.00 12.00 ? 24 TYR A CA 1
|
| 1576 |
+
ATOM 169 C C . TYR A 1 24 ? 11.730 -1.720 0.230 1.00 12.00 ? 24 TYR A C 1
|
| 1577 |
+
ATOM 170 O O . TYR A 1 24 ? 11.990 -1.390 -0.930 1.00 12.00 ? 24 TYR A O 1
|
| 1578 |
+
ATOM 171 C CB . TYR A 1 24 ? 12.030 -4.180 0.810 1.00 12.00 ? 24 TYR A CB 1
|
| 1579 |
+
ATOM 172 C CG . TYR A 1 24 ? 12.370 -4.210 2.310 1.00 12.00 ? 24 TYR A CG 1
|
| 1580 |
+
ATOM 173 C CD1 . TYR A 1 24 ? 11.489 -4.847 3.214 1.00 12.00 ? 24 TYR A CD1 1
|
| 1581 |
+
ATOM 174 C CD2 . TYR A 1 24 ? 13.580 -3.616 2.744 1.00 12.00 ? 24 TYR A CD2 1
|
| 1582 |
+
ATOM 175 C CE1 . TYR A 1 24 ? 11.818 -4.882 4.575 1.00 12.00 ? 24 TYR A CE1 1
|
| 1583 |
+
ATOM 176 C CE2 . TYR A 1 24 ? 13.913 -3.651 4.114 1.00 12.00 ? 24 TYR A CE2 1
|
| 1584 |
+
ATOM 177 C CZ . TYR A 1 24 ? 13.019 -4.278 5.014 1.00 12.00 ? 24 TYR A CZ 1
|
| 1585 |
+
ATOM 178 O OH . TYR A 1 24 ? 13.331 -4.302 6.339 1.00 12.00 ? 24 TYR A OH 1
|
| 1586 |
+
ATOM 179 N N . PHE A 1 25 ? 11.810 -0.850 1.240 1.00 12.00 ? 25 PHE A N 1
|
| 1587 |
+
ATOM 180 C CA . PHE A 1 25 ? 12.180 0.560 1.000 1.00 12.00 ? 25 PHE A CA 1
|
| 1588 |
+
ATOM 181 C C . PHE A 1 25 ? 13.640 0.770 0.560 1.00 12.00 ? 25 PHE A C 1
|
| 1589 |
+
ATOM 182 O O . PHE A 1 25 ? 14.560 0.670 1.370 1.00 12.00 ? 25 PHE A O 1
|
| 1590 |
+
ATOM 183 C CB . PHE A 1 25 ? 11.750 1.500 2.140 1.00 12.00 ? 25 PHE A CB 1
|
| 1591 |
+
ATOM 184 C CG . PHE A 1 25 ? 11.260 2.880 1.640 1.00 12.00 ? 25 PHE A CG 1
|
| 1592 |
+
ATOM 185 C CD1 . PHE A 1 25 ? 10.610 3.030 0.390 1.00 12.00 ? 25 PHE A CD1 1
|
| 1593 |
+
ATOM 186 C CD2 . PHE A 1 25 ? 11.310 3.960 2.550 1.00 12.00 ? 25 PHE A CD2 1
|
| 1594 |
+
ATOM 187 C CE1 . PHE A 1 25 ? 9.980 4.250 0.060 1.00 12.00 ? 25 PHE A CE1 1
|
| 1595 |
+
ATOM 188 C CE2 . PHE A 1 25 ? 10.680 5.180 2.230 1.00 12.00 ? 25 PHE A CE2 1
|
| 1596 |
+
ATOM 189 C CZ . PHE A 1 25 ? 10.020 5.310 0.990 1.00 12.00 ? 25 PHE A CZ 1
|
| 1597 |
+
ATOM 190 N N . ASN A 1 26 ? 13.670 1.480 -0.560 1.00 12.00 ? 26 ASN A N 1
|
| 1598 |
+
ATOM 191 C CA . ASN A 1 26 ? 14.750 1.580 -1.580 1.00 12.00 ? 26 ASN A CA 1
|
| 1599 |
+
ATOM 192 C C . ASN A 1 26 ? 14.150 1.510 -3.010 1.00 12.00 ? 26 ASN A C 1
|
| 1600 |
+
ATOM 193 O O . ASN A 1 26 ? 14.790 1.920 -3.970 1.00 12.00 ? 26 ASN A O 1
|
| 1601 |
+
ATOM 194 C CB . ASN A 1 26 ? 15.880 0.540 -1.460 1.00 12.00 ? 26 ASN A CB 1
|
| 1602 |
+
ATOM 195 C CG . ASN A 1 26 ? 15.470 -0.890 -1.830 1.00 12.00 ? 26 ASN A CG 1
|
| 1603 |
+
ATOM 196 O OD1 . ASN A 1 26 ? 14.880 -1.640 -1.060 1.00 12.00 ? 26 ASN A OD1 1
|
| 1604 |
+
ATOM 197 N ND2 . ASN A 1 26 ? 15.680 -1.240 -3.080 1.00 12.00 ? 26 ASN A ND2 1
|
| 1605 |
+
ATOM 198 N N . LYS A 1 27 ? 12.940 0.940 -3.110 1.00 12.00 ? 27 LYS A N 1
|
| 1606 |
+
ATOM 199 C CA . LYS A 1 27 ? 12.180 0.790 -4.380 1.00 12.00 ? 27 LYS A CA 1
|
| 1607 |
+
ATOM 200 C C . LYS A 1 27 ? 11.280 1.920 -4.950 1.00 12.00 ? 27 LYS A C 1
|
| 1608 |
+
ATOM 201 O O . LYS A 1 27 ? 11.020 1.840 -6.150 1.00 12.00 ? 27 LYS A O 1
|
| 1609 |
+
ATOM 202 C CB . LYS A 1 27 ? 11.410 -0.540 -4.290 1.00 12.00 ? 27 LYS A CB 1
|
| 1610 |
+
ATOM 203 C CG . LYS A 1 27 ? 12.390 -1.730 -4.350 1.00 12.00 ? 27 LYS A CG 1
|
| 1611 |
+
ATOM 204 C CD . LYS A 1 27 ? 11.810 -3.070 -3.880 1.00 12.00 ? 27 LYS A CD 1
|
| 1612 |
+
ATOM 205 C CE . LYS A 1 27 ? 10.790 -3.690 -4.840 1.00 12.00 ? 27 LYS A CE 1
|
| 1613 |
+
ATOM 206 N NZ . LYS A 1 27 ? 10.400 -5.020 -4.350 1.00 12.00 ? 27 LYS A NZ 1
|
| 1614 |
+
ATOM 207 N N . PRO A 1 28 ? 10.990 3.050 -4.270 1.00 12.00 ? 28 PRO A N 1
|
| 1615 |
+
ATOM 208 C CA . PRO A 1 28 ? 9.900 4.000 -4.600 1.00 12.00 ? 28 PRO A CA 1
|
| 1616 |
+
ATOM 209 C C . PRO A 1 28 ? 8.750 3.630 -5.560 1.00 12.00 ? 28 PRO A C 1
|
| 1617 |
+
ATOM 210 O O . PRO A 1 28 ? 8.320 2.480 -5.590 1.00 12.00 ? 28 PRO A O 1
|
| 1618 |
+
ATOM 211 C CB . PRO A 1 28 ? 10.640 5.300 -4.890 1.00 12.00 ? 28 PRO A CB 1
|
| 1619 |
+
ATOM 212 C CG . PRO A 1 28 ? 11.600 5.320 -3.700 1.00 12.00 ? 28 PRO A CG 1
|
| 1620 |
+
ATOM 213 C CD . PRO A 1 28 ? 11.990 3.850 -3.530 1.00 12.00 ? 28 PRO A CD 1
|
| 1621 |
+
ATOM 214 N N . GLY A 1 29 ? 7.990 4.680 -5.940 1.00 12.00 ? 29 GLY A N 1
|
| 1622 |
+
ATOM 215 C CA . GLY A 1 29 ? 6.770 4.600 -6.770 1.00 12.00 ? 29 GLY A CA 1
|
| 1623 |
+
ATOM 216 C C . GLY A 1 29 ? 5.480 4.140 -6.050 1.00 12.00 ? 29 GLY A C 1
|
| 1624 |
+
ATOM 217 O O . GLY A 1 29 ? 4.380 4.300 -6.570 1.00 12.00 ? 29 GLY A O 1
|
| 1625 |
+
ATOM 218 N N . ILE A 1 30 ? 5.620 3.820 -4.770 1.00 12.00 ? 30 ILE A N 1
|
| 1626 |
+
ATOM 219 C CA . ILE A 1 30 ? 4.580 3.140 -3.970 1.00 12.00 ? 30 ILE A CA 1
|
| 1627 |
+
ATOM 220 C C . ILE A 1 30 ? 3.570 4.020 -3.220 1.00 12.00 ? 30 ILE A C 1
|
| 1628 |
+
ATOM 221 O O . ILE A 1 30 ? 2.380 4.030 -3.550 1.00 12.00 ? 30 ILE A O 1
|
| 1629 |
+
ATOM 222 C CB . ILE A 1 30 ? 5.230 2.080 -3.060 1.00 12.00 ? 30 ILE A CB 1
|
| 1630 |
+
ATOM 223 C CG1 . ILE A 1 30 ? 6.320 2.660 -2.130 1.00 12.00 ? 30 ILE A CG1 1
|
| 1631 |
+
ATOM 224 C CG2 . ILE A 1 30 ? 5.580 0.850 -3.920 1.00 12.00 ? 30 ILE A CG2 1
|
| 1632 |
+
ATOM 225 C CD1 . ILE A 1 30 ? 7.790 2.310 -2.380 1.00 12.00 ? 30 ILE A CD1 1
|
| 1633 |
+
ATOM 226 N N . VAL A 1 31 ? 4.040 4.740 -2.200 1.00 12.00 ? 31 VAL A N 1
|
| 1634 |
+
ATOM 227 C CA . VAL A 1 31 ? 3.300 5.820 -1.500 1.00 12.00 ? 31 VAL A CA 1
|
| 1635 |
+
ATOM 228 C C . VAL A 1 31 ? 2.560 6.790 -2.450 1.00 12.00 ? 31 VAL A C 1
|
| 1636 |
+
ATOM 229 O O . VAL A 1 31 ? 1.470 7.280 -2.150 1.00 12.00 ? 31 VAL A O 1
|
| 1637 |
+
ATOM 230 C CB . VAL A 1 31 ? 4.210 6.610 -0.530 1.00 12.00 ? 31 VAL A CB 1
|
| 1638 |
+
ATOM 231 C CG1 . VAL A 1 31 ? 4.610 5.740 0.670 1.00 12.00 ? 31 VAL A CG1 1
|
| 1639 |
+
ATOM 232 C CG2 . VAL A 1 31 ? 5.470 7.190 -1.190 1.00 12.00 ? 31 VAL A CG2 1
|
| 1640 |
+
ATOM 233 N N . ASP A 1 32 ? 3.150 6.950 -3.640 1.00 12.00 ? 32 ASP A N 1
|
| 1641 |
+
ATOM 234 C CA . ASP A 1 32 ? 2.590 7.640 -4.810 1.00 12.00 ? 32 ASP A CA 1
|
| 1642 |
+
ATOM 235 C C . ASP A 1 32 ? 1.160 7.170 -5.160 1.00 12.00 ? 32 ASP A C 1
|
| 1643 |
+
ATOM 236 O O . ASP A 1 32 ? 0.250 7.980 -5.090 1.00 12.00 ? 32 ASP A O 1
|
| 1644 |
+
ATOM 237 C CB . ASP A 1 32 ? 3.580 7.420 -5.960 1.00 12.00 ? 32 ASP A CB 1
|
| 1645 |
+
ATOM 238 C CG . ASP A 1 32 ? 3.130 7.980 -7.320 1.00 12.00 ? 32 ASP A CG 1
|
| 1646 |
+
ATOM 239 O OD1 . ASP A 1 32 ? 3.440 9.160 -7.570 1.00 12.00 ? 32 ASP A OD1 1
|
| 1647 |
+
ATOM 240 O OD2 . ASP A 1 32 ? 2.540 7.180 -8.080 1.00 12.00 ? 32 ASP A OD2 1
|
| 1648 |
+
ATOM 241 N N . GLU A 1 33 ? 0.960 5.860 -5.330 1.00 12.00 ? 33 GLU A N 1
|
| 1649 |
+
ATOM 242 C CA . GLU A 1 33 ? -0.350 5.310 -5.720 1.00 12.00 ? 33 GLU A CA 1
|
| 1650 |
+
ATOM 243 C C . GLU A 1 33 ? -1.460 5.510 -4.660 1.00 12.00 ? 33 GLU A C 1
|
| 1651 |
+
ATOM 244 O O . GLU A 1 33 ? -2.620 5.730 -5.020 1.00 12.00 ? 33 GLU A O 1
|
| 1652 |
+
ATOM 245 C CB . GLU A 1 33 ? -0.260 3.840 -6.160 1.00 12.00 ? 33 GLU A CB 1
|
| 1653 |
+
ATOM 246 C CG . GLU A 1 33 ? 0.590 3.690 -7.430 1.00 12.00 ? 33 GLU A CG 1
|
| 1654 |
+
ATOM 247 C CD . GLU A 1 33 ? 0.310 2.370 -8.150 1.00 12.00 ? 33 GLU A CD 1
|
| 1655 |
+
ATOM 248 O OE1 . GLU A 1 33 ? 0.960 1.360 -7.790 1.00 12.00 ? 33 GLU A OE1 1
|
| 1656 |
+
ATOM 249 O OE2 . GLU A 1 33 ? -0.480 2.420 -9.110 1.00 12.00 ? 33 GLU A OE2 1
|
| 1657 |
+
ATOM 250 N N . CYS A 1 34 ? -1.080 5.530 -3.380 1.00 12.00 ? 34 CYS A N 1
|
| 1658 |
+
ATOM 251 C CA . CYS A 1 34 ? -1.940 6.000 -2.270 1.00 12.00 ? 34 CYS A CA 1
|
| 1659 |
+
ATOM 252 C C . CYS A 1 34 ? -2.300 7.490 -2.380 1.00 12.00 ? 34 CYS A C 1
|
| 1660 |
+
ATOM 253 O O . CYS A 1 34 ? -3.470 7.860 -2.320 1.00 12.00 ? 34 CYS A O 1
|
| 1661 |
+
ATOM 254 C CB . CYS A 1 34 ? -1.220 5.760 -0.940 1.00 12.00 ? 34 CYS A CB 1
|
| 1662 |
+
ATOM 255 S SG . CYS A 1 34 ? -1.830 6.650 0.540 1.00 12.00 ? 34 CYS A SG 1
|
| 1663 |
+
ATOM 256 N N . CYS A 1 35 ? -1.260 8.320 -2.410 1.00 12.00 ? 35 CYS A N 1
|
| 1664 |
+
ATOM 257 C CA . CYS A 1 35 ? -1.410 9.790 -2.380 1.00 12.00 ? 35 CYS A CA 1
|
| 1665 |
+
ATOM 258 C C . CYS A 1 35 ? -1.710 10.470 -3.740 1.00 12.00 ? 35 CYS A C 1
|
| 1666 |
+
ATOM 259 O O . CYS A 1 35 ? -1.540 11.670 -3.900 1.00 12.00 ? 35 CYS A O 1
|
| 1667 |
+
ATOM 260 C CB . CYS A 1 35 ? -0.230 10.400 -1.630 1.00 12.00 ? 35 CYS A CB 1
|
| 1668 |
+
ATOM 261 S SG . CYS A 1 35 ? -0.290 10.090 0.180 1.00 12.00 ? 35 CYS A SG 1
|
| 1669 |
+
ATOM 262 N N . PHE A 1 36 ? -2.160 9.660 -4.690 1.00 12.00 ? 36 PHE A N 1
|
| 1670 |
+
ATOM 263 C CA . PHE A 1 36 ? -3.140 10.090 -5.720 1.00 12.00 ? 36 PHE A CA 1
|
| 1671 |
+
ATOM 264 C C . PHE A 1 36 ? -4.500 10.490 -5.100 1.00 12.00 ? 36 PHE A C 1
|
| 1672 |
+
ATOM 265 O O . PHE A 1 36 ? -5.330 11.100 -5.750 1.00 12.00 ? 36 PHE A O 1
|
| 1673 |
+
ATOM 266 C CB . PHE A 1 36 ? -3.320 8.960 -6.760 1.00 12.00 ? 36 PHE A CB 1
|
| 1674 |
+
ATOM 267 C CG . PHE A 1 36 ? -2.240 8.850 -7.840 1.00 12.00 ? 36 PHE A CG 1
|
| 1675 |
+
ATOM 268 C CD1 . PHE A 1 36 ? -0.940 9.390 -7.680 1.00 12.00 ? 36 PHE A CD1 1
|
| 1676 |
+
ATOM 269 C CD2 . PHE A 1 36 ? -2.580 8.170 -9.030 1.00 12.00 ? 36 PHE A CD2 1
|
| 1677 |
+
ATOM 270 C CE1 . PHE A 1 36 ? 0.030 9.250 -8.700 1.00 12.00 ? 36 PHE A CE1 1
|
| 1678 |
+
ATOM 271 C CE2 . PHE A 1 36 ? -1.620 8.020 -10.060 1.00 12.00 ? 36 PHE A CE2 1
|
| 1679 |
+
ATOM 272 C CZ . PHE A 1 36 ? -0.320 8.560 -9.880 1.00 12.00 ? 36 PHE A CZ 1
|
| 1680 |
+
ATOM 273 N N . ARG A 1 37 ? -4.710 10.000 -3.870 1.00 12.00 ? 37 ARG A N 1
|
| 1681 |
+
ATOM 274 C CA . ARG A 1 37 ? -5.770 10.350 -2.900 1.00 12.00 ? 37 ARG A CA 1
|
| 1682 |
+
ATOM 275 C C . ARG A 1 37 ? -7.040 9.500 -2.940 1.00 12.00 ? 37 ARG A C 1
|
| 1683 |
+
ATOM 276 O O . ARG A 1 37 ? -7.230 8.660 -3.810 1.00 12.00 ? 37 ARG A O 1
|
| 1684 |
+
ATOM 277 C CB . ARG A 1 37 ? -6.010 11.860 -2.710 1.00 12.00 ? 37 ARG A CB 1
|
| 1685 |
+
ATOM 278 C CG . ARG A 1 37 ? -5.070 12.410 -1.630 1.00 12.00 ? 37 ARG A CG 1
|
| 1686 |
+
ATOM 279 C CD . ARG A 1 37 ? -5.660 12.400 -0.210 1.00 12.00 ? 37 ARG A CD 1
|
| 1687 |
+
ATOM 280 N NE . ARG A 1 37 ? -6.000 11.060 0.310 1.00 12.00 ? 37 ARG A NE 1
|
| 1688 |
+
ATOM 281 C CZ . ARG A 1 37 ? -6.330 10.750 1.570 1.00 12.00 ? 37 ARG A CZ 1
|
| 1689 |
+
ATOM 282 N NH1 . ARG A 1 37 ? -6.250 11.640 2.550 1.00 12.00 ? 37 ARG A NH1 1
|
| 1690 |
+
ATOM 283 N NH2 . ARG A 1 37 ? -6.860 9.570 1.860 1.00 12.00 ? 37 ARG A NH2 1
|
| 1691 |
+
ATOM 284 N N . SER A 1 38 ? -7.790 9.620 -1.840 1.00 12.00 ? 38 SER A N 1
|
| 1692 |
+
ATOM 285 C CA . SER A 1 38 ? -8.680 8.570 -1.300 1.00 12.00 ? 38 SER A CA 1
|
| 1693 |
+
ATOM 286 C C . SER A 1 38 ? -7.970 7.210 -1.140 1.00 12.00 ? 38 SER A C 1
|
| 1694 |
+
ATOM 287 O O . SER A 1 38 ? -8.420 6.160 -1.600 1.00 12.00 ? 38 SER A O 1
|
| 1695 |
+
ATOM 288 C CB . SER A 1 38 ? -10.000 8.480 -2.080 1.00 12.00 ? 38 SER A CB 1
|
| 1696 |
+
ATOM 289 O OG . SER A 1 38 ? -10.710 9.710 -1.900 1.00 12.00 ? 38 SER A OG 1
|
| 1697 |
+
ATOM 290 N N . CYS A 1 39 ? -6.770 7.320 -0.550 1.00 12.00 ? 39 CYS A N 1
|
| 1698 |
+
ATOM 291 C CA . CYS A 1 39 ? -5.890 6.210 -0.120 1.00 12.00 ? 39 CYS A CA 1
|
| 1699 |
+
ATOM 292 C C . CYS A 1 39 ? -6.660 5.010 0.460 1.00 12.00 ? 39 CYS A C 1
|
| 1700 |
+
ATOM 293 O O . CYS A 1 39 ? -7.780 5.130 0.960 1.00 12.00 ? 39 CYS A O 1
|
| 1701 |
+
ATOM 294 C CB . CYS A 1 39 ? -4.890 6.780 0.870 1.00 12.00 ? 39 CYS A CB 1
|
| 1702 |
+
ATOM 295 S SG . CYS A 1 39 ? -3.480 5.690 1.280 1.00 12.00 ? 39 CYS A SG 1
|
| 1703 |
+
ATOM 296 N N . ASP A 1 40 ? -6.050 3.840 0.450 1.00 12.00 ? 40 ASP A N 1
|
| 1704 |
+
ATOM 297 C CA . ASP A 1 40 ? -6.850 2.600 0.400 1.00 12.00 ? 40 ASP A CA 1
|
| 1705 |
+
ATOM 298 C C . ASP A 1 40 ? -6.500 1.480 1.380 1.00 12.00 ? 40 ASP A C 1
|
| 1706 |
+
ATOM 299 O O . ASP A 1 40 ? -5.440 1.500 2.010 1.00 12.00 ? 40 ASP A O 1
|
| 1707 |
+
ATOM 300 C CB . ASP A 1 40 ? -6.730 2.060 -1.030 1.00 12.00 ? 40 ASP A CB 1
|
| 1708 |
+
ATOM 301 C CG . ASP A 1 40 ? -7.050 3.060 -2.150 1.00 12.00 ? 40 ASP A CG 1
|
| 1709 |
+
ATOM 302 O OD1 . ASP A 1 40 ? -8.240 3.090 -2.540 1.00 12.00 ? 40 ASP A OD1 1
|
| 1710 |
+
ATOM 303 O OD2 . ASP A 1 40 ? -6.080 3.700 -2.620 1.00 12.00 ? 40 ASP A OD2 1
|
| 1711 |
+
ATOM 304 N N . LEU A 1 41 ? -7.500 0.620 1.580 1.00 12.00 ? 41 LEU A N 1
|
| 1712 |
+
ATOM 305 C CA . LEU A 1 41 ? -7.350 -0.790 2.010 1.00 12.00 ? 41 LEU A CA 1
|
| 1713 |
+
ATOM 306 C C . LEU A 1 41 ? -7.680 -1.690 0.810 1.00 12.00 ? 41 LEU A C 1
|
| 1714 |
+
ATOM 307 O O . LEU A 1 41 ? -8.500 -1.320 -0.040 1.00 12.00 ? 41 LEU A O 1
|
| 1715 |
+
ATOM 308 C CB . LEU A 1 41 ? -8.240 -1.080 3.230 1.00 12.00 ? 41 LEU A CB 1
|
| 1716 |
+
ATOM 309 C CG . LEU A 1 41 ? -8.520 -2.550 3.560 1.00 12.00 ? 41 LEU A CG 1
|
| 1717 |
+
ATOM 310 C CD1 . LEU A 1 41 ? -8.510 -2.820 5.060 1.00 12.00 ? 41 LEU A CD1 1
|
| 1718 |
+
ATOM 311 C CD2 . LEU A 1 41 ? -9.870 -2.960 2.970 1.00 12.00 ? 41 LEU A CD2 1
|
| 1719 |
+
ATOM 312 N N . ARG A 1 42 ? -6.900 -2.760 0.690 1.00 12.00 ? 42 ARG A N 1
|
| 1720 |
+
ATOM 313 C CA . ARG A 1 42 ? -6.890 -3.720 -0.440 1.00 12.00 ? 42 ARG A CA 1
|
| 1721 |
+
ATOM 314 C C . ARG A 1 42 ? -6.520 -3.210 -1.840 1.00 12.00 ? 42 ARG A C 1
|
| 1722 |
+
ATOM 315 O O . ARG A 1 42 ? -5.760 -3.870 -2.540 1.00 12.00 ? 42 ARG A O 1
|
| 1723 |
+
ATOM 316 C CB . ARG A 1 42 ? -8.050 -4.720 -0.430 1.00 12.00 ? 42 ARG A CB 1
|
| 1724 |
+
ATOM 317 C CG . ARG A 1 42 ? -7.670 -5.960 0.380 1.00 12.00 ? 42 ARG A CG 1
|
| 1725 |
+
ATOM 318 C CD . ARG A 1 42 ? -8.010 -5.880 1.870 1.00 12.00 ? 42 ARG A CD 1
|
| 1726 |
+
ATOM 319 N NE . ARG A 1 42 ? -6.820 -5.920 2.750 1.00 12.00 ? 42 ARG A NE 1
|
| 1727 |
+
ATOM 320 C CZ . ARG A 1 42 ? -6.590 -6.790 3.730 1.00 12.00 ? 42 ARG A CZ 1
|
| 1728 |
+
ATOM 321 N NH1 . ARG A 1 42 ? -7.410 -7.810 3.980 1.00 12.00 ? 42 ARG A NH1 1
|
| 1729 |
+
ATOM 322 N NH2 . ARG A 1 42 ? -5.650 -6.550 4.640 1.00 12.00 ? 42 ARG A NH2 1
|
| 1730 |
+
ATOM 323 N N . ARG A 1 43 ? -6.870 -1.970 -2.170 1.00 12.00 ? 43 ARG A N 1
|
| 1731 |
+
ATOM 324 C CA . ARG A 1 43 ? -6.030 -1.170 -3.090 1.00 12.00 ? 43 ARG A CA 1
|
| 1732 |
+
ATOM 325 C C . ARG A 1 43 ? -4.770 -0.680 -2.330 1.00 12.00 ? 43 ARG A C 1
|
| 1733 |
+
ATOM 326 O O . ARG A 1 43 ? -3.770 -0.330 -2.940 1.00 12.00 ? 43 ARG A O 1
|
| 1734 |
+
ATOM 327 C CB . ARG A 1 43 ? -6.890 -0.070 -3.740 1.00 12.00 ? 43 ARG A CB 1
|
| 1735 |
+
ATOM 328 C CG . ARG A 1 43 ? -6.500 0.380 -5.160 1.00 12.00 ? 43 ARG A CG 1
|
| 1736 |
+
ATOM 329 C CD . ARG A 1 43 ? -5.230 1.230 -5.270 1.00 12.00 ? 43 ARG A CD 1
|
| 1737 |
+
ATOM 330 N NE . ARG A 1 43 ? -5.180 1.990 -6.530 1.00 12.00 ? 43 ARG A NE 1
|
| 1738 |
+
ATOM 331 C CZ . ARG A 1 43 ? -4.910 1.530 -7.760 1.00 12.00 ? 43 ARG A CZ 1
|
| 1739 |
+
ATOM 332 N NH1 . ARG A 1 43 ? -4.590 0.280 -8.020 1.00 12.00 ? 43 ARG A NH1 1
|
| 1740 |
+
ATOM 333 N NH2 . ARG A 1 43 ? -4.990 2.360 -8.800 1.00 12.00 ? 43 ARG A NH2 1
|
| 1741 |
+
ATOM 334 N N . LEU A 1 44 ? -4.750 -0.820 -1.000 1.00 12.00 ? 44 LEU A N 1
|
| 1742 |
+
ATOM 335 C CA . LEU A 1 44 ? -3.500 -0.910 -0.200 1.00 12.00 ? 44 LEU A CA 1
|
| 1743 |
+
ATOM 336 C C . LEU A 1 44 ? -2.580 -2.010 -0.740 1.00 12.00 ? 44 LEU A C 1
|
| 1744 |
+
ATOM 337 O O . LEU A 1 44 ? -1.430 -1.760 -1.100 1.00 12.00 ? 44 LEU A O 1
|
| 1745 |
+
ATOM 338 C CB . LEU A 1 44 ? -3.810 -1.150 1.290 1.00 12.00 ? 44 LEU A CB 1
|
| 1746 |
+
ATOM 339 C CG . LEU A 1 44 ? -2.660 -1.310 2.300 1.00 12.00 ? 44 LEU A CG 1
|
| 1747 |
+
ATOM 340 C CD1 . LEU A 1 44 ? -2.160 -2.750 2.400 1.00 12.00 ? 44 LEU A CD1 1
|
| 1748 |
+
ATOM 341 C CD2 . LEU A 1 44 ? -1.510 -0.320 2.120 1.00 12.00 ? 44 LEU A CD2 1
|
| 1749 |
+
ATOM 342 N N . GLU A 1 45 ? -3.240 -3.130 -1.010 1.00 12.00 ? 45 GLU A N 1
|
| 1750 |
+
ATOM 343 C CA . GLU A 1 45 ? -2.630 -4.330 -1.600 1.00 12.00 ? 45 GLU A CA 1
|
| 1751 |
+
ATOM 344 C C . GLU A 1 45 ? -2.490 -4.220 -3.130 1.00 12.00 ? 45 GLU A C 1
|
| 1752 |
+
ATOM 345 O O . GLU A 1 45 ? -2.290 -5.230 -3.800 1.00 12.00 ? 45 GLU A O 1
|
| 1753 |
+
ATOM 346 C CB . GLU A 1 45 ? -3.440 -5.560 -1.150 1.00 12.00 ? 45 GLU A CB 1
|
| 1754 |
+
ATOM 347 C CG . GLU A 1 45 ? -3.580 -5.710 0.380 1.00 12.00 ? 45 GLU A CG 1
|
| 1755 |
+
ATOM 348 C CD . GLU A 1 45 ? -2.330 -6.200 1.130 1.00 12.00 ? 45 GLU A CD 1
|
| 1756 |
+
ATOM 349 O OE1 . GLU A 1 45 ? -1.210 -5.890 0.690 1.00 12.00 ? 45 GLU A OE1 1
|
| 1757 |
+
ATOM 350 O OE2 . GLU A 1 45 ? -2.550 -6.900 2.130 1.00 12.00 ? 45 GLU A OE2 1
|
| 1758 |
+
ATOM 351 N N . MET A 1 46 ? -2.670 -3.000 -3.650 1.00 12.00 ? 46 MET A N 1
|
| 1759 |
+
ATOM 352 C CA . MET A 1 46 ? -2.190 -2.580 -4.980 1.00 12.00 ? 46 MET A CA 1
|
| 1760 |
+
ATOM 353 C C . MET A 1 46 ? -1.440 -1.220 -4.970 1.00 12.00 ? 46 MET A C 1
|
| 1761 |
+
ATOM 354 O O . MET A 1 46 ? -1.120 -0.670 -6.020 1.00 12.00 ? 46 MET A O 1
|
| 1762 |
+
ATOM 355 C CB . MET A 1 46 ? -3.390 -2.580 -5.940 1.00 12.00 ? 46 MET A CB 1
|
| 1763 |
+
ATOM 356 C CG . MET A 1 46 ? -3.000 -2.740 -7.420 1.00 12.00 ? 46 MET A CG 1
|
| 1764 |
+
ATOM 357 S SD . MET A 1 46 ? -1.960 -4.210 -7.760 1.00 12.00 ? 46 MET A SD 1
|
| 1765 |
+
ATOM 358 C CE . MET A 1 46 ? -0.440 -3.430 -8.270 1.00 12.00 ? 46 MET A CE 1
|
| 1766 |
+
ATOM 359 N N . TYR A 1 47 ? -1.050 -0.710 -3.790 1.00 12.00 ? 47 TYR A N 1
|
| 1767 |
+
ATOM 360 C CA . TYR A 1 47 ? -0.220 0.520 -3.710 1.00 12.00 ? 47 TYR A CA 1
|
| 1768 |
+
ATOM 361 C C . TYR A 1 47 ? 1.190 0.350 -3.140 1.00 12.00 ? 47 TYR A C 1
|
| 1769 |
+
ATOM 362 O O . TYR A 1 47 ? 2.110 0.980 -3.640 1.00 12.00 ? 47 TYR A O 1
|
| 1770 |
+
ATOM 363 C CB . TYR A 1 47 ? -0.940 1.780 -3.190 1.00 12.00 ? 47 TYR A CB 1
|
| 1771 |
+
ATOM 364 C CG . TYR A 1 47 ? -1.150 1.970 -1.680 1.00 12.00 ? 47 TYR A CG 1
|
| 1772 |
+
ATOM 365 C CD1 . TYR A 1 47 ? -0.050 2.150 -0.820 1.00 12.00 ? 47 TYR A CD1 1
|
| 1773 |
+
ATOM 366 C CD2 . TYR A 1 47 ? -2.470 2.220 -1.240 1.00 12.00 ? 47 TYR A CD2 1
|
| 1774 |
+
ATOM 367 C CE1 . TYR A 1 47 ? -0.260 2.580 0.510 1.00 12.00 ? 47 TYR A CE1 1
|
| 1775 |
+
ATOM 368 C CE2 . TYR A 1 47 ? -2.690 2.630 0.090 1.00 12.00 ? 47 TYR A CE2 1
|
| 1776 |
+
ATOM 369 C CZ . TYR A 1 47 ? -1.590 2.800 0.950 1.00 12.00 ? 47 TYR A CZ 1
|
| 1777 |
+
ATOM 370 O OH . TYR A 1 47 ? -1.800 3.160 2.240 1.00 12.00 ? 47 TYR A OH 1
|
| 1778 |
+
ATOM 371 N N . CYS A 1 48 ? 1.390 -0.530 -2.150 1.00 12.00 ? 48 CYS A N 1
|
| 1779 |
+
ATOM 372 C CA . CYS A 1 48 ? 2.730 -0.980 -1.700 1.00 12.00 ? 48 CYS A CA 1
|
| 1780 |
+
ATOM 373 C C . CYS A 1 48 ? 3.420 -1.900 -2.750 1.00 12.00 ? 48 CYS A C 1
|
| 1781 |
+
ATOM 374 O O . CYS A 1 48 ? 4.360 -2.630 -2.460 1.00 12.00 ? 48 CYS A O 1
|
| 1782 |
+
ATOM 375 C CB . CYS A 1 48 ? 2.540 -1.610 -0.300 1.00 12.00 ? 48 CYS A CB 1
|
| 1783 |
+
ATOM 376 S SG . CYS A 1 48 ? 3.630 -2.980 0.280 1.00 12.00 ? 48 CYS A SG 1
|
| 1784 |
+
ATOM 377 N N . ALA A 1 49 ? 3.050 -1.710 -4.020 1.00 12.00 ? 49 ALA A N 1
|
| 1785 |
+
ATOM 378 C CA . ALA A 1 49 ? 3.220 -2.650 -5.150 1.00 12.00 ? 49 ALA A CA 1
|
| 1786 |
+
ATOM 379 C C . ALA A 1 49 ? 2.970 -4.160 -4.870 1.00 12.00 ? 49 ALA A C 1
|
| 1787 |
+
ATOM 380 O O . ALA A 1 49 ? 3.810 -5.000 -5.210 1.00 12.00 ? 49 ALA A O 1
|
| 1788 |
+
ATOM 381 C CB . ALA A 1 49 ? 4.580 -2.370 -5.820 1.00 12.00 ? 49 ALA A CB 1
|
| 1789 |
+
ATOM 382 N N . PRO A 1 50 ? 1.820 -4.560 -4.290 1.00 12.00 ? 50 PRO A N 1
|
| 1790 |
+
ATOM 383 C CA . PRO A 1 50 ? 1.550 -5.980 -4.010 1.00 12.00 ? 50 PRO A CA 1
|
| 1791 |
+
ATOM 384 C C . PRO A 1 50 ? 0.630 -6.640 -5.040 1.00 12.00 ? 50 PRO A C 1
|
| 1792 |
+
ATOM 385 O O . PRO A 1 50 ? -0.180 -6.010 -5.700 1.00 12.00 ? 50 PRO A O 1
|
| 1793 |
+
ATOM 386 C CB . PRO A 1 50 ? 0.910 -6.000 -2.620 1.00 12.00 ? 50 PRO A CB 1
|
| 1794 |
+
ATOM 387 C CG . PRO A 1 50 ? 0.970 -4.560 -2.140 1.00 12.00 ? 50 PRO A CG 1
|
| 1795 |
+
ATOM 388 C CD . PRO A 1 50 ? 0.920 -3.770 -3.440 1.00 12.00 ? 50 PRO A CD 1
|
| 1796 |
+
ATOM 389 N N . LEU A 1 51 ? 1.030 -7.870 -5.300 1.00 12.00 ? 51 LEU A N 1
|
| 1797 |
+
ATOM 390 C CA . LEU A 1 51 ? 0.350 -8.840 -6.170 1.00 12.00 ? 51 LEU A CA 1
|
| 1798 |
+
ATOM 391 C C . LEU A 1 51 ? -0.780 -9.650 -5.480 1.00 12.00 ? 51 LEU A C 1
|
| 1799 |
+
ATOM 392 O O . LEU A 1 51 ? -1.850 -9.090 -5.240 1.00 12.00 ? 51 LEU A O 1
|
| 1800 |
+
ATOM 393 C CB . LEU A 1 51 ? 1.360 -9.730 -6.940 1.00 12.00 ? 51 LEU A CB 1
|
| 1801 |
+
ATOM 394 C CG . LEU A 1 51 ? 2.820 -9.870 -6.420 1.00 12.00 ? 51 LEU A CG 1
|
| 1802 |
+
ATOM 395 C CD1 . LEU A 1 51 ? 3.680 -8.660 -6.780 1.00 12.00 ? 51 LEU A CD1 1
|
| 1803 |
+
ATOM 396 C CD2 . LEU A 1 51 ? 2.940 -10.240 -4.940 1.00 12.00 ? 51 LEU A CD2 1
|
| 1804 |
+
ATOM 397 N N . LYS A 1 52 ? -0.490 -10.860 -5.000 1.00 12.00 ? 52 LYS A N 1
|
| 1805 |
+
ATOM 398 C CA . LYS A 1 52 ? -1.510 -11.790 -4.450 1.00 12.00 ? 52 LYS A CA 1
|
| 1806 |
+
ATOM 399 C C . LYS A 1 52 ? -2.350 -11.400 -3.200 1.00 12.00 ? 52 LYS A C 1
|
| 1807 |
+
ATOM 400 O O . LYS A 1 52 ? -3.540 -11.700 -3.260 1.00 12.00 ? 52 LYS A O 1
|
| 1808 |
+
ATOM 401 C CB . LYS A 1 52 ? -0.990 -13.240 -4.350 1.00 12.00 ? 52 LYS A CB 1
|
| 1809 |
+
ATOM 402 C CG . LYS A 1 52 ? -0.110 -13.610 -3.150 1.00 12.00 ? 52 LYS A CG 1
|
| 1810 |
+
ATOM 403 C CD . LYS A 1 52 ? 1.340 -13.100 -3.150 1.00 12.00 ? 52 LYS A CD 1
|
| 1811 |
+
ATOM 404 C CE . LYS A 1 52 ? 2.270 -13.860 -4.100 1.00 12.00 ? 52 LYS A CE 1
|
| 1812 |
+
ATOM 405 N NZ . LYS A 1 52 ? 2.090 -13.450 -5.500 1.00 12.00 ? 52 LYS A NZ 1
|
| 1813 |
+
ATOM 406 N N . PRO A 1 53 ? -1.810 -10.750 -2.140 1.00 12.00 ? 53 PRO A N 1
|
| 1814 |
+
ATOM 407 C CA . PRO A 1 53 ? -2.490 -10.440 -0.860 1.00 12.00 ? 53 PRO A CA 1
|
| 1815 |
+
ATOM 408 C C . PRO A 1 53 ? -3.990 -10.750 -0.700 1.00 12.00 ? 53 PRO A C 1
|
| 1816 |
+
ATOM 409 O O . PRO A 1 53 ? -4.340 -11.920 -0.600 1.00 12.00 ? 53 PRO A O 1
|
| 1817 |
+
ATOM 410 C CB . PRO A 1 53 ? -2.130 -8.970 -0.660 1.00 12.00 ? 53 PRO A CB 1
|
| 1818 |
+
ATOM 411 C CG . PRO A 1 53 ? -0.710 -8.850 -1.170 1.00 12.00 ? 53 PRO A CG 1
|
| 1819 |
+
ATOM 412 C CD . PRO A 1 53 ? -0.530 -10.010 -2.140 1.00 12.00 ? 53 PRO A CD 1
|
| 1820 |
+
ATOM 413 N N . ALA A 1 54 ? -4.790 -9.740 -0.340 1.00 12.00 ? 54 ALA A N 1
|
| 1821 |
+
ATOM 414 C CA . ALA A 1 54 ? -6.270 -9.840 -0.360 1.00 12.00 ? 54 ALA A CA 1
|
| 1822 |
+
ATOM 415 C C . ALA A 1 54 ? -6.960 -8.890 -1.360 1.00 12.00 ? 54 ALA A C 1
|
| 1823 |
+
ATOM 416 O O . ALA A 1 54 ? -8.180 -8.760 -1.380 1.00 12.00 ? 54 ALA A O 1
|
| 1824 |
+
ATOM 417 C CB . ALA A 1 54 ? -6.790 -9.630 1.070 1.00 12.00 ? 54 ALA A CB 1
|
| 1825 |
+
ATOM 418 N N . LYS A 1 55 ? -6.160 -8.240 -2.210 1.00 12.00 ? 55 LYS A N 1
|
| 1826 |
+
ATOM 419 C CA . LYS A 1 55 ? -6.640 -7.420 -3.350 1.00 12.00 ? 55 LYS A CA 1
|
| 1827 |
+
ATOM 420 C C . LYS A 1 55 ? -7.480 -8.320 -4.270 1.00 12.00 ? 55 LYS A C 1
|
| 1828 |
+
ATOM 421 O O . LYS A 1 55 ? -8.660 -8.070 -4.530 1.00 12.00 ? 55 LYS A O 1
|
| 1829 |
+
ATOM 422 C CB . LYS A 1 55 ? -5.410 -6.880 -4.090 1.00 12.00 ? 55 LYS A CB 1
|
| 1830 |
+
ATOM 423 C CG . LYS A 1 55 ? -5.760 -5.950 -5.270 1.00 12.00 ? 55 LYS A CG 1
|
| 1831 |
+
ATOM 424 C CD . LYS A 1 55 ? -4.810 -6.210 -6.450 1.00 12.00 ? 55 LYS A CD 1
|
| 1832 |
+
ATOM 425 C CE . LYS A 1 55 ? -5.170 -7.500 -7.200 1.00 12.00 ? 55 LYS A CE 1
|
| 1833 |
+
ATOM 426 N NZ . LYS A 1 55 ? -4.080 -7.860 -8.110 1.00 12.00 ? 55 LYS A NZ 1
|
| 1834 |
+
ATOM 427 N N . SER A 1 56 ? -6.830 -9.380 -4.740 1.00 12.00 ? 56 SER A N 1
|
| 1835 |
+
ATOM 428 C CA . SER A 1 56 ? -7.460 -10.580 -5.320 1.00 12.00 ? 56 SER A CA 1
|
| 1836 |
+
ATOM 429 C C . SER A 1 56 ? -8.220 -11.360 -4.250 1.00 12.00 ? 56 SER A C 1
|
| 1837 |
+
ATOM 430 O O . SER A 1 56 ? -7.640 -12.110 -3.460 1.00 12.00 ? 56 SER A O 1
|
| 1838 |
+
ATOM 431 C CB . SER A 1 56 ? -6.400 -11.440 -6.000 1.00 12.00 ? 56 SER A CB 1
|
| 1839 |
+
ATOM 432 O OG . SER A 1 56 ? -5.110 -11.230 -5.410 1.00 12.00 ? 56 SER A OG 1
|
| 1840 |
+
ATOM 433 N N . ALA A 1 57 ? -9.480 -10.930 -4.090 1.00 12.00 ? 57 ALA A N 1
|
| 1841 |
+
ATOM 434 C CA . ALA A 1 57 ? -10.540 -11.510 -3.230 1.00 12.00 ? 57 ALA A CA 1
|
| 1842 |
+
ATOM 435 C C . ALA A 1 57 ? -10.400 -11.270 -1.710 1.00 12.00 ? 57 ALA A C 1
|
| 1843 |
+
ATOM 436 O O . ALA A 1 57 ? -9.290 -11.460 -1.170 1.00 12.00 ? 57 ALA A O 1
|
| 1844 |
+
ATOM 437 C CB . ALA A 1 57 ? -10.770 -13.000 -3.510 1.00 12.00 ? 57 ALA A CB 1
|
| 1845 |
+
#
|
1b9g_critical_residues.tsv
ADDED
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 1b9g_all
|
| 2 |
+
# Structure ID: 1b9g
|
| 3 |
+
# Total residues analyzed: 56
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999665
|
| 5 |
+
# Std Dev: 0.000352
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 29 GLY 0.998405 0.1595 28
|
| 11 |
+
2 A 8 ALA 0.998828 0.1172 7
|
| 12 |
+
3 A 40 ASP 0.998829 0.1171 39
|
| 13 |
+
4 A 30 ILE 0.998840 0.1160 29
|
| 14 |
+
5 A 36 PHE 0.998858 0.1142 35
|
| 15 |
+
6 A 23 PHE 0.999127 0.0873 22
|
| 16 |
+
7 A 11 VAL 0.999258 0.0742 10
|
| 17 |
+
8 A 20 ASP 0.999441 0.0559 19
|
| 18 |
+
9 A 15 GLN 0.999529 0.0471 14
|
| 19 |
+
10 A 56 SER 0.999541 0.0459 55
|
| 20 |
+
11 A 7 GLY 0.999577 0.0423 6
|
| 21 |
+
12 A 3 GLU 0.999593 0.0407 2
|
| 22 |
+
13 A 48 CYS 0.999597 0.0403 47
|
| 23 |
+
14 A 24 TYR 0.999636 0.0364 23
|
| 24 |
+
15 A 35 CYS 0.999658 0.0342 34
|
| 25 |
+
16 A 19 GLY 0.999659 0.0341 18
|
| 26 |
+
17 A 4 THR 0.999661 0.0339 3
|
| 27 |
+
18 A 14 LEU 0.999676 0.0324 13
|
| 28 |
+
19 A 27 LYS 0.999682 0.0318 26
|
| 29 |
+
20 A 54 ALA 0.999684 0.0316 53
|
| 30 |
+
21 A 31 VAL 0.999689 0.0311 30
|
| 31 |
+
22 A 37 ARG 0.999709 0.0291 36
|
| 32 |
+
23 A 34 CYS 0.999711 0.0289 33
|
| 33 |
+
24 A 26 ASN 0.999720 0.0280 25
|
| 34 |
+
25 A 9 GLU 0.999721 0.0279 8
|
| 35 |
+
26 A 22 GLY 0.999731 0.0269 21
|
| 36 |
+
27 A 45 GLU 0.999734 0.0266 44
|
| 37 |
+
28 A 25 PHE 0.999756 0.0244 24
|
| 38 |
+
29 A 43 ARG 0.999798 0.0202 42
|
| 39 |
+
30 A 49 ALA 0.999810 0.0190 48
|
| 40 |
+
31 A 17 VAL 0.999817 0.0183 16
|
| 41 |
+
32 A 2 PRO 0.999831 0.0169 1
|
| 42 |
+
33 A 57 ALA 0.999835 0.0165 56
|
| 43 |
+
34 A 12 ASP 0.999842 0.0158 11
|
| 44 |
+
35 A 16 PHE 0.999843 0.0157 15
|
| 45 |
+
36 A 53 PRO 0.999844 0.0156 52
|
| 46 |
+
37 A 5 LEU 0.999852 0.0148 4
|
| 47 |
+
38 A 51 LEU 0.999865 0.0135 50
|
| 48 |
+
39 A 52 LYS 0.999869 0.0131 51
|
| 49 |
+
40 A 10 LEU 0.999874 0.0126 9
|
| 50 |
+
41 A 6 CYS 0.999875 0.0125 5
|
| 51 |
+
42 A 39 CYS 0.999903 0.0097 38
|
| 52 |
+
43 A 28 PRO 0.999907 0.0093 27
|
| 53 |
+
44 A 44 LEU 0.999930 0.0070 43
|
| 54 |
+
45 A 21 ARG 0.999932 0.0068 20
|
| 55 |
+
46 A 46 MET 0.999934 0.0066 45
|
| 56 |
+
47 A 42 ARG 0.999936 0.0064 41
|
| 57 |
+
48 A 38 SER 0.999940 0.0060 37
|
| 58 |
+
49 A 13 ALA 0.999941 0.0059 12
|
| 59 |
+
50 A 33 GLU 0.999944 0.0056 32
|
| 60 |
+
51 A 50 PRO 0.999949 0.0051 49
|
| 61 |
+
52 A 41 LEU 0.999950 0.0050 40
|
| 62 |
+
53 A 18 CYS 0.999954 0.0046 17
|
| 63 |
+
54 A 47 TYR 0.999960 0.0040 46
|
| 64 |
+
55 A 55 LYS 0.999993 0.0007 54
|
| 65 |
+
56 A 32 ASP 0.999998 0.0002 31
|
1b9g_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "1b9g_all", "cos_distances": [0.9998311400413513, 0.9995931386947632, 0.9996605515480042, 0.9998518824577332, 0.9998746514320374, 0.9995770454406738, 0.9988279938697815, 0.999720573425293, 0.9998743534088135, 0.9992578625679016, 0.9998415112495422, 0.9999409317970276, 0.9996757507324219, 0.9995286464691162, 0.9998429417610168, 0.9998165369033813, 0.9999541640281677, 0.9996592998504639, 0.9994409680366516, 0.9999316930770874, 0.9997311234474182, 0.9991265535354614, 0.9996360540390015, 0.9997562170028687, 0.9997204542160034, 0.9996821284294128, 0.9999073147773743, 0.9984054565429688, 0.9988402724266052, 0.9996894598007202, 0.9999982714653015, 0.9999437928199768, 0.9997109174728394, 0.9996582269668579, 0.9988583922386169, 0.9997092485427856, 0.9999397993087769, 0.999902606010437, 0.9988293051719666, 0.9999499917030334, 0.9999355673789978, 0.9997978210449219, 0.9999303221702576, 0.9997344017028809, 0.999934196472168, 0.9999595880508423, 0.9995973110198975, 0.9998095035552979, 0.9999493956565857, 0.9998650550842285, 0.9998693466186523, 0.9998444318771362, 0.9996841549873352, 0.9999925494194031, 0.9995412230491638, 0.9998352527618408, 0.998920202255249], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57], "time_seconds": 11.2399, "peak_memory_mb": 420.18}
|
1b9g_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "1b9g",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
1b9g_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 1b9g
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 1b9g.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 29+8+40+30+36+23+11+20+15+56 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 29 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 8 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 40 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 30 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 36 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 1b9g_critical.pse
|
| 50 |
+
# To save image: png 1b9g_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
1b9g_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 11.24,
|
| 4 |
+
"total_time_minutes": 0.19,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 11.2399,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 11.2399,
|
| 9 |
+
"max": 11.2399
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/1b9g_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/1b9g.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 420.18,
|
| 18 |
+
"max": 420.18
|
| 19 |
+
}
|
| 20 |
+
}
|
1bqt.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bqt_critical_residues.tsv
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 1bqt_all
|
| 2 |
+
# Structure ID: 1bqt
|
| 3 |
+
# Total residues analyzed: 69
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999647
|
| 5 |
+
# Std Dev: 0.000412
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 31 TYR 0.997846 0.2154 30
|
| 11 |
+
2 A 23 PHE 0.998496 0.1504 22
|
| 12 |
+
3 A 2 PRO 0.998688 0.1312 1
|
| 13 |
+
4 A 8 ALA 0.998756 0.1244 7
|
| 14 |
+
5 A 20 ASP 0.998814 0.1186 19
|
| 15 |
+
6 A 49 PHE 0.998860 0.1140 48
|
| 16 |
+
7 A 25 PHE 0.999077 0.0923 24
|
| 17 |
+
8 A 3 GLU 0.999097 0.0903 2
|
| 18 |
+
9 A 33 SER 0.999152 0.0848 32
|
| 19 |
+
10 A 29 THR 0.999255 0.0745 28
|
| 20 |
+
11 A 43 ILE 0.999398 0.0602 42
|
| 21 |
+
12 A 48 CYS 0.999405 0.0595 47
|
| 22 |
+
13 A 57 LEU 0.999420 0.0580 56
|
| 23 |
+
14 A 62 ALA 0.999478 0.0522 61
|
| 24 |
+
15 A 53 ASP 0.999486 0.0514 52
|
| 25 |
+
16 A 7 GLY 0.999520 0.0480 6
|
| 26 |
+
17 A 32 GLY 0.999553 0.0447 31
|
| 27 |
+
18 A 39 PRO 0.999585 0.0415 38
|
| 28 |
+
19 A 41 THR 0.999645 0.0355 40
|
| 29 |
+
20 A 35 SER 0.999667 0.0333 34
|
| 30 |
+
21 A 69 SER 0.999679 0.0321 68
|
| 31 |
+
22 A 5 LEU 0.999703 0.0297 4
|
| 32 |
+
23 A 40 GLN 0.999705 0.0295 39
|
| 33 |
+
24 A 11 VAL 0.999721 0.0279 10
|
| 34 |
+
25 A 42 GLY 0.999727 0.0273 41
|
| 35 |
+
26 A 9 GLU 0.999742 0.0258 8
|
| 36 |
+
27 A 19 GLY 0.999743 0.0257 18
|
| 37 |
+
28 A 16 PHE 0.999746 0.0254 15
|
| 38 |
+
29 A 67 ALA 0.999748 0.0252 66
|
| 39 |
+
30 A 66 PRO 0.999779 0.0221 65
|
| 40 |
+
31 A 61 CYS 0.999794 0.0206 60
|
| 41 |
+
32 A 64 LEU 0.999798 0.0202 63
|
| 42 |
+
33 A 68 LYS 0.999803 0.0197 67
|
| 43 |
+
34 A 36 ARG 0.999813 0.0187 35
|
| 44 |
+
35 A 65 LYS 0.999819 0.0181 64
|
| 45 |
+
36 A 30 GLY 0.999823 0.0177 29
|
| 46 |
+
37 A 70 ALA 0.999826 0.0174 69
|
| 47 |
+
38 A 14 LEU 0.999828 0.0172 13
|
| 48 |
+
39 A 6 CYS 0.999831 0.0169 5
|
| 49 |
+
40 A 54 LEU 0.999839 0.0161 53
|
| 50 |
+
41 A 4 THR 0.999843 0.0157 3
|
| 51 |
+
42 A 15 GLN 0.999847 0.0153 14
|
| 52 |
+
43 A 10 LEU 0.999863 0.0137 9
|
| 53 |
+
44 A 12 ASP 0.999865 0.0135 11
|
| 54 |
+
45 A 55 ARG 0.999869 0.0131 54
|
| 55 |
+
46 A 17 VAL 0.999877 0.0123 16
|
| 56 |
+
47 A 63 PRO 0.999878 0.0122 62
|
| 57 |
+
48 A 50 ARG 0.999880 0.0120 49
|
| 58 |
+
49 A 59 MET 0.999882 0.0118 58
|
| 59 |
+
50 A 26 ASN 0.999891 0.0109 25
|
| 60 |
+
51 A 47 CYS 0.999893 0.0107 46
|
| 61 |
+
52 A 37 ARG 0.999899 0.0101 36
|
| 62 |
+
53 A 56 ARG 0.999904 0.0096 55
|
| 63 |
+
54 A 52 CYS 0.999906 0.0094 51
|
| 64 |
+
55 A 44 VAL 0.999915 0.0085 43
|
| 65 |
+
56 A 28 PRO 0.999917 0.0083 27
|
| 66 |
+
57 A 38 ALA 0.999919 0.0081 37
|
| 67 |
+
58 A 18 CYS 0.999925 0.0075 17
|
| 68 |
+
59 A 51 SER 0.999949 0.0051 50
|
| 69 |
+
60 A 22 GLY 0.999953 0.0047 21
|
| 70 |
+
61 A 21 ARG 0.999962 0.0038 20
|
| 71 |
+
62 A 27 LYS 0.999964 0.0036 26
|
| 72 |
+
63 A 58 GLU 0.999969 0.0031 57
|
| 73 |
+
64 A 34 SER 0.999972 0.0028 33
|
| 74 |
+
65 A 24 TYR 0.999974 0.0026 23
|
| 75 |
+
66 A 45 ASP 0.999975 0.0025 44
|
| 76 |
+
67 A 60 TYR 0.999980 0.0020 59
|
| 77 |
+
68 A 13 ALA 0.999982 0.0018 12
|
| 78 |
+
69 A 46 GLU 0.999989 0.0011 45
|
1bqt_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "1bqt_all", "cos_distances": [0.9986879825592041, 0.9990972876548767, 0.9998432993888855, 0.9997034072875977, 0.9998309016227722, 0.9995204210281372, 0.998755693435669, 0.9997423887252808, 0.99986332654953, 0.9997209310531616, 0.9998654723167419, 0.9999822378158569, 0.9998276233673096, 0.9998465180397034, 0.9997455477714539, 0.9998766183853149, 0.9999250769615173, 0.9997429251670837, 0.9988142848014832, 0.9999616146087646, 0.9999533295631409, 0.9984962344169617, 0.9999735951423645, 0.9990770816802979, 0.9998907446861267, 0.9999638199806213, 0.999916672706604, 0.999254584312439, 0.9998231530189514, 0.9978458881378174, 0.9995533227920532, 0.9991523027420044, 0.9999716281890869, 0.9996665120124817, 0.99981290102005, 0.9998988509178162, 0.9999192357063293, 0.9995846152305603, 0.9997051358222961, 0.9996445178985596, 0.9997273683547974, 0.9993984699249268, 0.9999153017997742, 0.9999751448631287, 0.9999892711639404, 0.999893307685852, 0.9994049668312073, 0.9988596439361572, 0.9998795390129089, 0.9999492764472961, 0.9999062418937683, 0.9994856715202332, 0.999839186668396, 0.9998693466186523, 0.9999037981033325, 0.9994196891784668, 0.9999685883522034, 0.9998815059661865, 0.9999798536300659, 0.9997937679290771, 0.999478280544281, 0.9998775124549866, 0.9997983574867249, 0.9998194575309753, 0.9997792840003967, 0.9997479319572449, 0.9998030066490173, 0.9996790885925293, 0.9998264908790588, 0.9990026354789734], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70], "time_seconds": 12.4208, "peak_memory_mb": 504.37}
|
1bqt_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
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|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "1bqt",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
1bqt_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
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|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 1bqt
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 1bqt.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 31+23+2+8+20+49+25+3+33+29 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 31 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 23 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 2 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 8 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 20 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 1bqt_critical.pse
|
| 50 |
+
# To save image: png 1bqt_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
1bqt_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 12.42,
|
| 4 |
+
"total_time_minutes": 0.21,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 12.4208,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 12.4208,
|
| 9 |
+
"max": 12.4208
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/1bqt_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/1bqt.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 504.37,
|
| 18 |
+
"max": 504.37
|
| 19 |
+
}
|
| 20 |
+
}
|
1h59.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h59_critical_residues.tsv
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 1h59_all
|
| 2 |
+
# Structure ID: 1h59
|
| 3 |
+
# Total residues analyzed: 98
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999795
|
| 5 |
+
# Std Dev: 0.000192
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 3 GLU 0.999206 0.0794 1
|
| 11 |
+
2 A 29 THR 0.999266 0.0734 27
|
| 12 |
+
3 A 43 ILE 0.999287 0.0713 32
|
| 13 |
+
4 A 64 LEU 0.999288 0.0712 53
|
| 14 |
+
5 A 31 TYR 0.999315 0.0685 29
|
| 15 |
+
6 A 20 ASP 0.999332 0.0668 18
|
| 16 |
+
7 B 79 VAL 0.999373 0.0627 94
|
| 17 |
+
8 A 23 PHE 0.999380 0.0620 21
|
| 18 |
+
9 B 45 GLN 0.999416 0.0584 60
|
| 19 |
+
10 A 8 ALA 0.999433 0.0567 6
|
| 20 |
+
11 A 7 GLY 0.999446 0.0554 5
|
| 21 |
+
12 B 48 GLY 0.999606 0.0394 63
|
| 22 |
+
13 B 67 GLU 0.999613 0.0387 82
|
| 23 |
+
14 B 70 LEU 0.999615 0.0385 85
|
| 24 |
+
15 B 80 CYS 0.999619 0.0381 95
|
| 25 |
+
16 B 74 LEU 0.999621 0.0379 89
|
| 26 |
+
17 B 57 GLY 0.999624 0.0376 72
|
| 27 |
+
18 B 72 ALA 0.999634 0.0366 87
|
| 28 |
+
19 B 58 LEU 0.999637 0.0363 73
|
| 29 |
+
20 A 42 GLY 0.999648 0.0352 31
|
| 30 |
+
21 B 49 VAL 0.999652 0.0348 64
|
| 31 |
+
22 B 77 ARG 0.999652 0.0348 92
|
| 32 |
+
23 A 48 CYS 0.999668 0.0332 37
|
| 33 |
+
24 B 81 LEU 0.999711 0.0289 96
|
| 34 |
+
25 A 19 GLY 0.999726 0.0274 17
|
| 35 |
+
26 B 43 GLU 0.999735 0.0265 58
|
| 36 |
+
27 A 45 ASP 0.999752 0.0248 34
|
| 37 |
+
28 B 56 GLN 0.999760 0.0240 71
|
| 38 |
+
29 B 68 LYS 0.999772 0.0228 83
|
| 39 |
+
30 A 53 ASP 0.999781 0.0219 42
|
| 40 |
+
31 B 76 GLY 0.999786 0.0214 91
|
| 41 |
+
32 B 66 GLU 0.999795 0.0205 81
|
| 42 |
+
33 A 24 TYR 0.999796 0.0204 22
|
| 43 |
+
34 A 61 CYS 0.999796 0.0204 50
|
| 44 |
+
35 A 49 PHE 0.999797 0.0203 38
|
| 45 |
+
36 B 39 SER 0.999811 0.0189 54
|
| 46 |
+
37 A 56 ARG 0.999813 0.0187 45
|
| 47 |
+
38 A 54 LEU 0.999819 0.0181 43
|
| 48 |
+
39 A 25 PHE 0.999820 0.0180 23
|
| 49 |
+
40 B 40 ALA 0.999828 0.0172 55
|
| 50 |
+
41 A 4 THR 0.999832 0.0168 2
|
| 51 |
+
42 B 46 SER 0.999843 0.0157 61
|
| 52 |
+
43 A 47 CYS 0.999851 0.0149 36
|
| 53 |
+
44 A 60 TYR 0.999852 0.0148 49
|
| 54 |
+
45 B 69 PRO 0.999856 0.0144 84
|
| 55 |
+
46 B 73 LEU 0.999857 0.0143 88
|
| 56 |
+
47 A 6 CYS 0.999861 0.0139 4
|
| 57 |
+
48 A 5 LEU 0.999862 0.0138 3
|
| 58 |
+
49 B 53 ARG 0.999869 0.0131 68
|
| 59 |
+
50 A 41 THR 0.999870 0.0130 30
|
| 60 |
+
51 A 28 PRO 0.999871 0.0129 26
|
| 61 |
+
52 A 63 PRO 0.999877 0.0123 52
|
| 62 |
+
53 A 59 MET 0.999888 0.0112 48
|
| 63 |
+
54 A 44 VAL 0.999892 0.0108 33
|
| 64 |
+
55 A 30 GLY 0.999894 0.0106 28
|
| 65 |
+
56 B 71 HIS 0.999894 0.0106 86
|
| 66 |
+
57 B 51 THR 0.999895 0.0105 66
|
| 67 |
+
58 A 55 ARG 0.999897 0.0103 44
|
| 68 |
+
59 B 52 GLU 0.999898 0.0102 67
|
| 69 |
+
60 B 41 LEU 0.999901 0.0099 56
|
| 70 |
+
61 B 83 GLU 0.999901 0.0099 98
|
| 71 |
+
62 B 42 ALA 0.999904 0.0096 57
|
| 72 |
+
63 A 21 ARG 0.999905 0.0095 19
|
| 73 |
+
64 B 55 ALA 0.999907 0.0093 70
|
| 74 |
+
65 A 15 GLN 0.999907 0.0093 13
|
| 75 |
+
66 A 51 SER 0.999910 0.0090 40
|
| 76 |
+
67 A 50 ARG 0.999914 0.0086 39
|
| 77 |
+
68 A 52 CYS 0.999917 0.0083 41
|
| 78 |
+
69 A 10 LEU 0.999920 0.0080 8
|
| 79 |
+
70 A 62 ALA 0.999924 0.0076 51
|
| 80 |
+
71 B 59 ARG 0.999927 0.0073 74
|
| 81 |
+
72 A 57 LEU 0.999929 0.0071 46
|
| 82 |
+
73 A 13 ALA 0.999930 0.0070 11
|
| 83 |
+
74 A 16 PHE 0.999931 0.0069 14
|
| 84 |
+
75 B 47 CYS 0.999932 0.0068 62
|
| 85 |
+
76 A 11 VAL 0.999933 0.0067 9
|
| 86 |
+
77 A 26 ASN 0.999941 0.0059 24
|
| 87 |
+
78 B 54 CYS 0.999945 0.0055 69
|
| 88 |
+
79 A 58 GLU 0.999946 0.0054 47
|
| 89 |
+
80 B 64 GLN 0.999948 0.0052 79
|
| 90 |
+
81 A 12 ASP 0.999948 0.0052 10
|
| 91 |
+
82 B 78 GLY 0.999949 0.0051 93
|
| 92 |
+
83 A 14 LEU 0.999949 0.0051 12
|
| 93 |
+
84 B 61 LEU 0.999950 0.0050 76
|
| 94 |
+
85 B 60 CYS 0.999953 0.0047 75
|
| 95 |
+
86 B 44 GLY 0.999954 0.0046 59
|
| 96 |
+
87 B 75 HIS 0.999954 0.0046 90
|
| 97 |
+
88 A 46 GLU 0.999960 0.0040 35
|
| 98 |
+
89 B 65 ASP 0.999961 0.0039 80
|
| 99 |
+
90 A 18 CYS 0.999962 0.0038 16
|
| 100 |
+
91 B 50 TYR 0.999968 0.0032 65
|
| 101 |
+
92 B 63 ARG 0.999969 0.0031 78
|
| 102 |
+
93 A 27 LYS 0.999972 0.0028 25
|
| 103 |
+
94 A 22 GLY 0.999974 0.0026 20
|
| 104 |
+
95 A 17 VAL 0.999976 0.0024 15
|
| 105 |
+
96 B 62 PRO 0.999980 0.0020 77
|
| 106 |
+
97 A 9 GLU 0.999981 0.0019 7
|
| 107 |
+
98 B 82 ASN 0.999983 0.0017 97
|
1h59_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "1h59_all", "cos_distances": [0.9992059469223022, 0.9998321533203125, 0.9998624324798584, 0.9998607039451599, 0.9994456768035889, 0.9994329214096069, 0.9999812841415405, 0.9999198913574219, 0.9999328255653381, 0.999948263168335, 0.9999304413795471, 0.9999492764472961, 0.9999067783355713, 0.9999306797981262, 0.9999759793281555, 0.9999620318412781, 0.9997256994247437, 0.9993317127227783, 0.9999048709869385, 0.9999735951423645, 0.9993799924850464, 0.9997960329055786, 0.9998202323913574, 0.9999409914016724, 0.9999723434448242, 0.9998712539672852, 0.9992655515670776, 0.9998936057090759, 0.9993147253990173, 0.9998703002929688, 0.999647855758667, 0.999286949634552, 0.9998916387557983, 0.9997519850730896, 0.9999598860740662, 0.9998505711555481, 0.9996676445007324, 0.9997974038124084, 0.9999143481254578, 0.9999104738235474, 0.9999173879623413, 0.9997811317443848, 0.9998189210891724, 0.9998966455459595, 0.9998133778572083, 0.9999285936355591, 0.9999456405639648, 0.9998881816864014, 0.999852180480957, 0.9997963905334473, 0.9999243021011353, 0.9998772740364075, 0.9992882013320923, 0.9998105764389038, 0.9998283386230469, 0.9999006986618042, 0.999904215335846, 0.9997348189353943, 0.9999535083770752, 0.9994158744812012, 0.9998430609703064, 0.9999317526817322, 0.999605655670166, 0.9996520280838013, 0.999968409538269, 0.9998950362205505, 0.9998977184295654, 0.9998693466186523, 0.9999452233314514, 0.9999067187309265, 0.9997601509094238, 0.9996236562728882, 0.9996366500854492, 0.9999266266822815, 0.9999532103538513, 0.9999499320983887, 0.999979555606842, 0.9999687671661377, 0.9999477863311768, 0.9999608397483826, 0.9997952580451965, 0.9996125102043152, 0.9997715950012207, 0.9998561143875122, 0.9996151328086853, 0.9998943209648132, 0.9996337294578552, 0.9998565912246704, 0.9996213912963867, 0.9999539852142334, 0.9997862577438354, 0.9996520280838013, 0.9999486804008484, 0.999372661113739, 0.9996187686920166, 0.999710738658905, 0.999983012676239, 0.9999008774757385, 0.9998527765274048], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99], "time_seconds": 15.763, "peak_memory_mb": 706.54}
|
1h59_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "1h59",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
1h59_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 1h59
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 1h59.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 3+29+43+64+31+20+79+23+45+8 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 3 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 29 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 43 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 64 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 31 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 1h59_critical.pse
|
| 50 |
+
# To save image: png 1h59_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
1h59_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 15.76,
|
| 4 |
+
"total_time_minutes": 0.26,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 15.763,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 15.763,
|
| 9 |
+
"max": 15.763
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/1h59_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/1h59.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 706.54,
|
| 18 |
+
"max": 706.54
|
| 19 |
+
}
|
| 20 |
+
}
|
1imx.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1imx_critical_residues.tsv
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 1imx_all
|
| 2 |
+
# Structure ID: 1imx
|
| 3 |
+
# Total residues analyzed: 55
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999518
|
| 5 |
+
# Std Dev: 0.000433
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 20 ASP 0.997968 0.2032 17
|
| 11 |
+
2 A 7 GLY 0.998285 0.1715 4
|
| 12 |
+
3 A 23 PHE 0.998355 0.1645 20
|
| 13 |
+
4 A 43 ILE 0.998631 0.1369 34
|
| 14 |
+
5 A 8 ALA 0.998768 0.1232 5
|
| 15 |
+
6 A 53 ASP 0.998833 0.1167 44
|
| 16 |
+
7 A 17 VAL 0.999060 0.0940 14
|
| 17 |
+
8 A 31 TYR 0.999067 0.0933 28
|
| 18 |
+
9 A 49 PHE 0.999105 0.0895 40
|
| 19 |
+
10 A 42 GLY 0.999290 0.0710 33
|
| 20 |
+
11 A 15 GLN 0.999294 0.0706 12
|
| 21 |
+
12 A 33 SER 0.999310 0.0690 30
|
| 22 |
+
13 A 25 PHE 0.999387 0.0613 22
|
| 23 |
+
14 A 18 CYS 0.999413 0.0587 15
|
| 24 |
+
15 A 44 VAL 0.999415 0.0585 35
|
| 25 |
+
16 A 58 GLU 0.999470 0.0530 49
|
| 26 |
+
17 A 64 LEU 0.999471 0.0529 55
|
| 27 |
+
18 A 22 GLY 0.999490 0.0510 19
|
| 28 |
+
19 A 19 GLY 0.999500 0.0500 16
|
| 29 |
+
20 A 54 LEU 0.999502 0.0498 45
|
| 30 |
+
21 A 16 PHE 0.999528 0.0472 13
|
| 31 |
+
22 A 12 ASP 0.999579 0.0421 9
|
| 32 |
+
23 A 11 VAL 0.999597 0.0403 8
|
| 33 |
+
24 A 60 TYR 0.999605 0.0395 51
|
| 34 |
+
25 A 45 ASP 0.999610 0.0390 36
|
| 35 |
+
26 A 62 ALA 0.999611 0.0389 53
|
| 36 |
+
27 A 32 GLY 0.999638 0.0362 29
|
| 37 |
+
28 A 4 THR 0.999642 0.0358 1
|
| 38 |
+
29 A 14 LEU 0.999658 0.0342 11
|
| 39 |
+
30 A 29 THR 0.999659 0.0341 26
|
| 40 |
+
31 A 48 CYS 0.999664 0.0336 39
|
| 41 |
+
32 A 6 CYS 0.999666 0.0334 3
|
| 42 |
+
33 A 10 LEU 0.999674 0.0326 7
|
| 43 |
+
34 A 34 SER 0.999690 0.0310 31
|
| 44 |
+
35 A 63 PRO 0.999711 0.0289 54
|
| 45 |
+
36 A 47 CYS 0.999730 0.0270 38
|
| 46 |
+
37 A 50 ARG 0.999732 0.0268 41
|
| 47 |
+
38 A 59 MET 0.999763 0.0237 50
|
| 48 |
+
39 A 24 TYR 0.999770 0.0230 21
|
| 49 |
+
40 A 56 ARG 0.999786 0.0214 47
|
| 50 |
+
41 A 55 ARG 0.999803 0.0197 46
|
| 51 |
+
42 A 5 LEU 0.999805 0.0195 2
|
| 52 |
+
43 A 9 GLU 0.999813 0.0187 6
|
| 53 |
+
44 A 30 GLY 0.999834 0.0166 27
|
| 54 |
+
45 A 21 ARG 0.999857 0.0143 18
|
| 55 |
+
46 A 26 ASN 0.999867 0.0133 23
|
| 56 |
+
47 A 52 CYS 0.999873 0.0127 43
|
| 57 |
+
48 A 13 ALA 0.999914 0.0086 10
|
| 58 |
+
49 A 57 LEU 0.999916 0.0084 48
|
| 59 |
+
50 A 27 LYS 0.999916 0.0084 24
|
| 60 |
+
51 A 51 SER 0.999918 0.0082 42
|
| 61 |
+
52 A 28 PRO 0.999924 0.0076 25
|
| 62 |
+
53 A 46 GLU 0.999931 0.0069 37
|
| 63 |
+
54 A 61 CYS 0.999937 0.0063 52
|
| 64 |
+
55 A 41 THR 0.999949 0.0051 32
|
1imx_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "1imx_all", "cos_distances": [0.9996422529220581, 0.9998048543930054, 0.9996660351753235, 0.9982848763465881, 0.998768150806427, 0.99981290102005, 0.9996737241744995, 0.9995965957641602, 0.9995793104171753, 0.9999135732650757, 0.9996578693389893, 0.9992937445640564, 0.9995275139808655, 0.9990601539611816, 0.9994134306907654, 0.9995004534721375, 0.9979681372642517, 0.9998571276664734, 0.9994897842407227, 0.9983554482460022, 0.9997697472572327, 0.9993865489959717, 0.9998671412467957, 0.9999164938926697, 0.999923825263977, 0.9996594190597534, 0.9998337030410767, 0.9990667104721069, 0.9996381998062134, 0.9993098974227905, 0.9996902942657471, 0.9999490976333618, 0.9992903470993042, 0.9986308813095093, 0.9994149208068848, 0.999609649181366, 0.9999310374259949, 0.999729573726654, 0.9996638894081116, 0.9991052150726318, 0.9997320175170898, 0.9999184608459473, 0.9998729228973389, 0.9988328814506531, 0.9995018243789673, 0.9998029470443726, 0.9997857213020325, 0.9999156594276428, 0.9994698166847229, 0.999763011932373, 0.9996054768562317, 0.9999372959136963, 0.9996106624603271, 0.9997110366821289, 0.9994714260101318, 0.999816358089447], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56], "time_seconds": 11.1483, "peak_memory_mb": 415.12}
|
1imx_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "1imx",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
1imx_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 1imx
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 1imx.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 20+7+23+43+8+53+17+31+49+42 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 20 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 7 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 23 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 43 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 8 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 1imx_critical.pse
|
| 50 |
+
# To save image: png 1imx_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
1imx_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 11.15,
|
| 4 |
+
"total_time_minutes": 0.19,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 11.1483,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 11.1483,
|
| 9 |
+
"max": 11.1483
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/1imx_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/1imx.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 415.12,
|
| 18 |
+
"max": 415.12
|
| 19 |
+
}
|
| 20 |
+
}
|
1tgr.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tgr_critical_residues.tsv
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 1tgr_all
|
| 2 |
+
# Structure ID: 1tgr
|
| 3 |
+
# Total residues analyzed: 103
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999813
|
| 5 |
+
# Std Dev: 0.000196
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 23 PHE 0.999184 0.0816 22
|
| 11 |
+
2 B 23 PHE 0.999242 0.0758 74
|
| 12 |
+
3 A 3 GLU 0.999275 0.0725 2
|
| 13 |
+
4 A 20 ASP 0.999281 0.0719 19
|
| 14 |
+
5 A 2 PRO 0.999316 0.0684 1
|
| 15 |
+
6 B 20 ASP 0.999328 0.0672 71
|
| 16 |
+
7 A 33 ILE 0.999352 0.0648 32
|
| 17 |
+
8 B 38 CYS 0.999393 0.0607 89
|
| 18 |
+
9 A 7 GLY 0.999421 0.0579 6
|
| 19 |
+
10 B 2 PRO 0.999423 0.0577 53
|
| 20 |
+
11 A 8 ALA 0.999456 0.0544 7
|
| 21 |
+
12 B 33 ILE 0.999466 0.0534 84
|
| 22 |
+
13 A 38 CYS 0.999498 0.0502 37
|
| 23 |
+
14 A 43 ASP 0.999619 0.0381 42
|
| 24 |
+
15 B 8 ALA 0.999620 0.0380 59
|
| 25 |
+
16 B 3 GLU 0.999624 0.0376 54
|
| 26 |
+
17 B 1 GLY 0.999677 0.0323 52
|
| 27 |
+
18 A 35 ASP 0.999682 0.0318 34
|
| 28 |
+
19 A 39 PHE 0.999686 0.0314 38
|
| 29 |
+
20 B 43 ASP 0.999695 0.0305 94
|
| 30 |
+
21 A 14 LEU 0.999758 0.0242 13
|
| 31 |
+
22 B 7 GLY 0.999760 0.0240 58
|
| 32 |
+
23 B 15 GLN 0.999760 0.0240 66
|
| 33 |
+
24 A 25 PHE 0.999769 0.0231 24
|
| 34 |
+
25 A 24 TYR 0.999777 0.0223 23
|
| 35 |
+
26 B 29 LYS 0.999792 0.0208 80
|
| 36 |
+
27 A 4 THR 0.999802 0.0198 3
|
| 37 |
+
28 B 25 PHE 0.999804 0.0196 76
|
| 38 |
+
29 A 48 GLU 0.999806 0.0194 47
|
| 39 |
+
30 B 5 LEU 0.999808 0.0192 56
|
| 40 |
+
31 A 37 CYS 0.999809 0.0191 36
|
| 41 |
+
32 A 22 GLY 0.999815 0.0185 21
|
| 42 |
+
33 B 14 LEU 0.999815 0.0185 65
|
| 43 |
+
34 B 35 ASP 0.999834 0.0166 86
|
| 44 |
+
35 B 52 ALA 0.999840 0.0160 103
|
| 45 |
+
36 A 15 GLN 0.999843 0.0157 14
|
| 46 |
+
37 A 19 GLY 0.999847 0.0153 18
|
| 47 |
+
38 B 34 VAL 0.999855 0.0145 85
|
| 48 |
+
39 A 32 GLY 0.999859 0.0141 31
|
| 49 |
+
40 A 21 ARG 0.999861 0.0139 20
|
| 50 |
+
41 B 4 THR 0.999862 0.0138 55
|
| 51 |
+
42 B 22 GLY 0.999864 0.0136 73
|
| 52 |
+
43 B 13 ALA 0.999866 0.0134 64
|
| 53 |
+
44 B 45 ARG 0.999870 0.0130 96
|
| 54 |
+
45 A 5 LEU 0.999870 0.0130 4
|
| 55 |
+
46 B 40 ARG 0.999872 0.0128 91
|
| 56 |
+
47 B 48 GLU 0.999884 0.0116 99
|
| 57 |
+
48 B 39 PHE 0.999885 0.0115 90
|
| 58 |
+
49 A 11 VAL 0.999894 0.0106 10
|
| 59 |
+
50 B 21 ARG 0.999897 0.0103 72
|
| 60 |
+
51 B 44 LEU 0.999899 0.0101 95
|
| 61 |
+
52 A 36 GLU 0.999899 0.0101 35
|
| 62 |
+
53 B 42 CYS 0.999899 0.0101 93
|
| 63 |
+
54 B 10 LEU 0.999902 0.0098 61
|
| 64 |
+
55 A 52 ALA 0.999906 0.0094 51
|
| 65 |
+
56 B 31 LYS 0.999906 0.0094 82
|
| 66 |
+
57 B 12 ASP 0.999908 0.0092 63
|
| 67 |
+
58 B 24 TYR 0.999909 0.0091 75
|
| 68 |
+
59 B 17 VAL 0.999914 0.0086 68
|
| 69 |
+
60 A 34 VAL 0.999915 0.0085 33
|
| 70 |
+
61 A 50 TYR 0.999915 0.0085 49
|
| 71 |
+
62 B 51 CYS 0.999916 0.0084 102
|
| 72 |
+
63 B 32 GLY 0.999916 0.0084 83
|
| 73 |
+
64 B 36 GLU 0.999917 0.0083 87
|
| 74 |
+
65 B 19 GLY 0.999918 0.0082 70
|
| 75 |
+
66 A 16 PHE 0.999921 0.0079 15
|
| 76 |
+
67 B 18 CYS 0.999925 0.0075 69
|
| 77 |
+
68 B 37 CYS 0.999925 0.0075 88
|
| 78 |
+
69 B 26 ASN 0.999927 0.0073 77
|
| 79 |
+
70 A 29 LYS 0.999927 0.0073 28
|
| 80 |
+
71 A 10 LEU 0.999928 0.0072 9
|
| 81 |
+
72 A 31 LYS 0.999928 0.0072 30
|
| 82 |
+
73 B 27 LYS 0.999928 0.0072 78
|
| 83 |
+
74 A 9 GLU 0.999930 0.0070 8
|
| 84 |
+
75 A 40 ARG 0.999932 0.0068 39
|
| 85 |
+
76 B 28 PRO 0.999932 0.0068 79
|
| 86 |
+
77 A 27 LYS 0.999934 0.0066 26
|
| 87 |
+
78 A 42 CYS 0.999938 0.0062 41
|
| 88 |
+
79 B 41 SER 0.999942 0.0058 92
|
| 89 |
+
80 B 30 ALA 0.999945 0.0055 81
|
| 90 |
+
81 A 41 SER 0.999948 0.0052 40
|
| 91 |
+
82 B 46 ARG 0.999948 0.0052 97
|
| 92 |
+
83 A 26 ASN 0.999951 0.0049 25
|
| 93 |
+
84 B 16 PHE 0.999953 0.0047 67
|
| 94 |
+
85 A 46 ARG 0.999954 0.0046 45
|
| 95 |
+
86 A 13 ALA 0.999956 0.0044 12
|
| 96 |
+
87 A 44 LEU 0.999956 0.0044 43
|
| 97 |
+
88 A 30 ALA 0.999958 0.0042 29
|
| 98 |
+
89 A 12 ASP 0.999959 0.0041 11
|
| 99 |
+
90 A 18 CYS 0.999959 0.0041 17
|
| 100 |
+
91 A 17 VAL 0.999959 0.0041 16
|
| 101 |
+
92 B 47 LEU 0.999962 0.0038 98
|
| 102 |
+
93 A 45 ARG 0.999963 0.0037 44
|
| 103 |
+
94 A 51 CYS 0.999964 0.0036 50
|
| 104 |
+
95 B 6 CYS 0.999966 0.0034 57
|
| 105 |
+
96 B 49 MET 0.999969 0.0031 100
|
| 106 |
+
97 A 49 MET 0.999969 0.0031 48
|
| 107 |
+
98 B 50 TYR 0.999970 0.0030 101
|
| 108 |
+
99 B 11 VAL 0.999972 0.0028 62
|
| 109 |
+
100 A 47 LEU 0.999981 0.0019 46
|
| 110 |
+
101 B 9 GLU 0.999984 0.0016 60
|
| 111 |
+
102 A 6 CYS 0.999989 0.0011 5
|
| 112 |
+
103 A 28 PRO 0.999989 0.0011 27
|
1tgr_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "1tgr_all", "cos_distances": [0.9993155002593994, 0.9992749691009521, 0.9998024702072144, 0.9998703002929688, 0.9999891519546509, 0.9994206428527832, 0.9994562864303589, 0.9999300241470337, 0.9999280571937561, 0.9998937845230103, 0.9999585151672363, 0.9999555349349976, 0.9997583031654358, 0.9998427629470825, 0.999921441078186, 0.999959409236908, 0.9999592900276184, 0.9998471736907959, 0.9992814064025879, 0.9998613595962524, 0.9998148083686829, 0.9991843700408936, 0.9997765421867371, 0.9997691512107849, 0.9999507665634155, 0.9999335408210754, 0.9999892115592957, 0.9999266862869263, 0.9999579191207886, 0.9999281167984009, 0.9998594522476196, 0.9993520975112915, 0.9999145269393921, 0.9996824860572815, 0.9998992085456848, 0.9998092651367188, 0.9994977712631226, 0.9996859431266785, 0.9999315738677979, 0.9999480247497559, 0.9999384880065918, 0.999618649482727, 0.9999563694000244, 0.9999628067016602, 0.9999544024467468, 0.9999814629554749, 0.99980628490448, 0.9999690055847168, 0.9999152421951294, 0.9999635219573975, 0.9999057054519653, 0.9996767044067383, 0.999422550201416, 0.9996238946914673, 0.9998621940612793, 0.999807596206665, 0.9999657869338989, 0.9997601509094238, 0.9996196031570435, 0.9999838471412659, 0.9999024868011475, 0.9999715089797974, 0.9999083280563354, 0.9998660683631897, 0.9998153448104858, 0.9997602701187134, 0.9999533295631409, 0.9999135732650757, 0.9999247789382935, 0.9999182224273682, 0.9993278980255127, 0.9998971223831177, 0.9998642802238464, 0.9992421269416809, 0.9999090433120728, 0.9998037815093994, 0.9999265670776367, 0.9999281764030457, 0.9999324083328247, 0.9997921586036682, 0.9999454021453857, 0.9999061226844788, 0.9999163150787354, 0.9994664788246155, 0.999854564666748, 0.999833881855011, 0.9999170303344727, 0.9999254941940308, 0.9993934035301208, 0.9998854398727417, 0.9998717904090881, 0.9999415874481201, 0.9998993277549744, 0.9996950030326843, 0.9998990297317505, 0.9998695254325867, 0.9999481439590454, 0.9999623894691467, 0.999884307384491, 0.9999688267707825, 0.999970018863678, 0.9999160170555115, 0.9998395442962646, 0.9995791912078857], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104], "time_seconds": 16.3197, "peak_memory_mb": 746.5}
|
1tgr_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "1tgr",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
1tgr_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 1tgr
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 1tgr.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 23+23+3+20+2+20+33+38+7+2 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 23 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 23 and chain B
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 3 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 20 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 2 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 1tgr_critical.pse
|
| 50 |
+
# To save image: png 1tgr_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
1tgr_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 16.32,
|
| 4 |
+
"total_time_minutes": 0.27,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 16.3197,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 16.3197,
|
| 9 |
+
"max": 16.3197
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/1tgr_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/1tgr.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 746.5,
|
| 18 |
+
"max": 746.5
|
| 19 |
+
}
|
| 20 |
+
}
|
2k86.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2k86_critical_residues.tsv
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 2k86_all
|
| 2 |
+
# Structure ID: 2k86
|
| 3 |
+
# Total residues analyzed: 102
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999798
|
| 5 |
+
# Std Dev: 0.000203
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 245 LYS 0.998948 0.1052 96
|
| 11 |
+
2 A 241 GLY 0.998958 0.1042 92
|
| 12 |
+
3 A 159 ASN 0.999235 0.0765 10
|
| 13 |
+
4 A 199 ASP 0.999324 0.0676 50
|
| 14 |
+
5 A 0 SER 0.999328 0.0672 1
|
| 15 |
+
6 A 242 LYS 0.999339 0.0661 93
|
| 16 |
+
7 A 162 TYR 0.999395 0.0605 13
|
| 17 |
+
8 A 206 TRP 0.999426 0.0574 57
|
| 18 |
+
9 A 175 ASP 0.999437 0.0563 26
|
| 19 |
+
10 A 228 THR 0.999487 0.0513 79
|
| 20 |
+
11 A 153 ARG 0.999495 0.0505 4
|
| 21 |
+
12 A 218 SER 0.999527 0.0473 69
|
| 22 |
+
13 A 239 ASP 0.999583 0.0417 90
|
| 23 |
+
14 A 221 MET 0.999632 0.0368 72
|
| 24 |
+
15 A 235 ILE 0.999660 0.0340 86
|
| 25 |
+
16 A 163 ALA 0.999660 0.0340 14
|
| 26 |
+
17 A 230 LYS 0.999663 0.0337 81
|
| 27 |
+
18 A 224 GLN 0.999676 0.0324 75
|
| 28 |
+
19 A 195 LYS 0.999682 0.0318 46
|
| 29 |
+
20 A 234 TRP 0.999686 0.0314 85
|
| 30 |
+
21 A 193 TYR 0.999720 0.0280 44
|
| 31 |
+
22 A 213 ASN 0.999720 0.0280 64
|
| 32 |
+
23 A 180 LEU 0.999721 0.0279 31
|
| 33 |
+
24 A 229 GLY 0.999726 0.0274 80
|
| 34 |
+
25 A 244 GLY 0.999727 0.0273 95
|
| 35 |
+
26 A 236 ILE 0.999728 0.0272 87
|
| 36 |
+
27 A 166 ILE 0.999738 0.0262 17
|
| 37 |
+
28 A 216 LEU 0.999765 0.0235 67
|
| 38 |
+
29 A 240 GLY 0.999766 0.0234 91
|
| 39 |
+
30 A 179 THR 0.999769 0.0231 30
|
| 40 |
+
31 A 168 ARG 0.999779 0.0221 19
|
| 41 |
+
32 A 173 SER 0.999795 0.0205 24
|
| 42 |
+
33 A 165 LEU 0.999796 0.0204 16
|
| 43 |
+
34 A 167 THR 0.999798 0.0202 18
|
| 44 |
+
35 A 207 LYS 0.999808 0.0192 58
|
| 45 |
+
36 A 237 ASN 0.999810 0.0190 88
|
| 46 |
+
37 A 214 LEU 0.999820 0.0180 65
|
| 47 |
+
38 A 222 ARG 0.999822 0.0178 73
|
| 48 |
+
39 A 188 VAL 0.999827 0.0173 39
|
| 49 |
+
40 A 156 ALA 0.999829 0.0171 7
|
| 50 |
+
41 A 219 ARG 0.999832 0.0168 70
|
| 51 |
+
42 A 164 ASP 0.999837 0.0163 15
|
| 52 |
+
43 A 174 PRO 0.999837 0.0163 25
|
| 53 |
+
44 A 210 ILE 0.999846 0.0154 61
|
| 54 |
+
45 A 191 VAL 0.999851 0.0149 42
|
| 55 |
+
46 A 171 GLU 0.999853 0.0147 22
|
| 56 |
+
47 A 243 SER 0.999855 0.0145 94
|
| 57 |
+
48 A 217 HIS 0.999875 0.0125 68
|
| 58 |
+
49 A 231 SER 0.999876 0.0124 82
|
| 59 |
+
50 A 211 ARG 0.999877 0.0123 62
|
| 60 |
+
51 A 247 PRO 0.999878 0.0122 98
|
| 61 |
+
52 A 192 PRO 0.999878 0.0122 43
|
| 62 |
+
53 A 233 TRP 0.999879 0.0121 84
|
| 63 |
+
54 A 190 CYS 0.999879 0.0121 41
|
| 64 |
+
55 A 176 LYS 0.999881 0.0119 27
|
| 65 |
+
56 A 200 SER 0.999882 0.0118 51
|
| 66 |
+
57 A 184 TYR 0.999883 0.0117 35
|
| 67 |
+
58 A 182 GLN 0.999883 0.0117 33
|
| 68 |
+
59 A 158 GLY 0.999883 0.0117 9
|
| 69 |
+
60 A 203 SER 0.999887 0.0113 54
|
| 70 |
+
61 A 208 ASN 0.999888 0.0112 59
|
| 71 |
+
62 A 223 VAL 0.999891 0.0109 74
|
| 72 |
+
63 A 160 LEU 0.999893 0.0107 11
|
| 73 |
+
64 A 246 ALA 0.999896 0.0104 97
|
| 74 |
+
65 A 227 GLY 0.999900 0.0100 78
|
| 75 |
+
66 A 189 ARG 0.999903 0.0097 40
|
| 76 |
+
67 A 215 SER 0.999903 0.0097 66
|
| 77 |
+
68 A 196 ASP 0.999904 0.0096 47
|
| 78 |
+
69 A 187 MET 0.999904 0.0096 38
|
| 79 |
+
70 A 197 LYS 0.999909 0.0091 48
|
| 80 |
+
71 A 177 ARG 0.999911 0.0089 28
|
| 81 |
+
72 A 161 SER 0.999913 0.0087 12
|
| 82 |
+
73 A 201 ASN 0.999913 0.0087 52
|
| 83 |
+
74 A 186 TRP 0.999917 0.0083 37
|
| 84 |
+
75 A 198 GLY 0.999918 0.0082 49
|
| 85 |
+
76 A 232 SER 0.999922 0.0078 83
|
| 86 |
+
77 A 226 GLU 0.999924 0.0076 77
|
| 87 |
+
78 A 202 SER 0.999926 0.0074 53
|
| 88 |
+
79 A 209 SER 0.999929 0.0071 60
|
| 89 |
+
80 A 250 ARG 0.999930 0.0070 101
|
| 90 |
+
81 A 204 ALA 0.999933 0.0067 55
|
| 91 |
+
82 A 238 PRO 0.999934 0.0066 89
|
| 92 |
+
83 A 154 ARG 0.999937 0.0063 5
|
| 93 |
+
84 A 178 LEU 0.999941 0.0059 29
|
| 94 |
+
85 A 248 ARG 0.999943 0.0057 99
|
| 95 |
+
86 A 183 ILE 0.999943 0.0057 34
|
| 96 |
+
87 A 155 ASN 0.999944 0.0056 6
|
| 97 |
+
88 A 169 ALA 0.999946 0.0054 20
|
| 98 |
+
89 A 181 SER 0.999947 0.0053 32
|
| 99 |
+
90 A 251 ALA 0.999949 0.0051 102
|
| 100 |
+
91 A 205 GLY 0.999959 0.0041 56
|
| 101 |
+
92 A 157 TRP 0.999959 0.0041 8
|
| 102 |
+
93 A 249 ARG 0.999960 0.0040 100
|
| 103 |
+
94 A 152 SER 0.999962 0.0038 3
|
| 104 |
+
95 A 172 SER 0.999963 0.0037 23
|
| 105 |
+
96 A 212 HIS 0.999966 0.0034 63
|
| 106 |
+
97 A 170 ILE 0.999972 0.0028 21
|
| 107 |
+
98 A 194 PHE 0.999972 0.0028 45
|
| 108 |
+
99 A 185 GLU 0.999976 0.0024 36
|
| 109 |
+
100 A 220 PHE 0.999978 0.0022 71
|
| 110 |
+
101 A 225 ASN 0.999980 0.0020 76
|
| 111 |
+
102 A 151 SER 0.999982 0.0018 2
|
2k86_interact_scores.json
ADDED
|
@@ -0,0 +1,2 @@
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{"id": "2k86_all", "cos_distances": [0.9993283152580261, 0.9999816417694092, 0.999962329864502, 0.9994946718215942, 0.999936580657959, 0.9999440908432007, 0.9998289346694946, 0.9999592304229736, 0.9998834133148193, 0.9992351531982422, 0.9998928904533386, 0.9999130964279175, 0.9993953704833984, 0.9996601939201355, 0.9998369812965393, 0.9997962713241577, 0.9997380375862122, 0.9997981786727905, 0.9997786283493042, 0.9999457597732544, 0.9999722838401794, 0.9998533725738525, 0.9999628067016602, 0.9997947216033936, 0.9998370409011841, 0.9994366765022278, 0.9998807311058044, 0.9999114274978638, 0.9999405145645142, 0.999769389629364, 0.9997211694717407, 0.9999467134475708, 0.9998831748962402, 0.999943196773529, 0.9998831152915955, 0.9999762773513794, 0.9999170303344727, 0.9999039769172668, 0.9998270273208618, 0.9999029636383057, 0.9998789429664612, 0.9998514652252197, 0.9998778104782104, 0.9997198581695557, 0.9999722838401794, 0.9996817708015442, 0.9999037981033325, 0.9999086856842041, 0.9999182224273682, 0.9993243217468262, 0.9998818635940552, 0.9999133348464966, 0.9999257326126099, 0.9998871088027954, 0.9999326467514038, 0.9999589920043945, 0.9994256496429443, 0.999808132648468, 0.9998884797096252, 0.9999293088912964, 0.9998456835746765, 0.9998772144317627, 0.9999662041664124, 0.9997203946113586, 0.9998204112052917, 0.9999034404754639, 0.9997645020484924, 0.9998747110366821, 0.9995266795158386, 0.9998319149017334, 0.9999780058860779, 0.9996321201324463, 0.9998224973678589, 0.9998905658721924, 0.9996761679649353, 0.9999799728393555, 0.9999237656593323, 0.9999001026153564, 0.9994872808456421, 0.9997261762619019, 0.9996633529663086, 0.9998757839202881, 0.9999223351478577, 0.9998788833618164, 0.9996864795684814, 0.9996599555015564, 0.9997283816337585, 0.9998102188110352, 0.9999344348907471, 0.9995834827423096, 0.9997663497924805, 0.9989581108093262, 0.9993393421173096, 0.9998554587364197, 0.9997270107269287, 0.9989477396011353, 0.9998964071273804, 0.9998777508735657, 0.9999427795410156, 0.9999603629112244, 0.999929666519165, 0.9999486804008484, 0.999976396560669], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103], "time_seconds": 16.5384, "peak_memory_mb": 759.51}
|
| 2 |
+
{"id": "2k86_all", "cos_distances": [0.9993283748626709, 0.999981701374054, 0.9999622702598572, 0.9994946718215942, 0.999936580657959, 0.9999441504478455, 0.9998289346694946, 0.9999591708183289, 0.9998834133148193, 0.9992351531982422, 0.9998929500579834, 0.9999130964279175, 0.9993952512741089, 0.9996602535247803, 0.9998369216918945, 0.9997963905334473, 0.9997380971908569, 0.9997981786727905, 0.9997786283493042, 0.9999457001686096, 0.9999725222587585, 0.9998534917831421, 0.9999626278877258, 0.9997946619987488, 0.9998370409011841, 0.9994367361068726, 0.9998807907104492, 0.9999112486839294, 0.9999405145645142, 0.9997695088386536, 0.9997209906578064, 0.9999467134475708, 0.9998831748962402, 0.9999431371688843, 0.9998830556869507, 0.9999762773513794, 0.9999169111251831, 0.9999039173126221, 0.9998272657394409, 0.9999030232429504, 0.9998789429664612, 0.999851405620575, 0.9998776316642761, 0.9997197389602661, 0.9999722838401794, 0.999681830406189, 0.9999038577079773, 0.9999088048934937, 0.9999182224273682, 0.9993242025375366, 0.9998818635940552, 0.9999134540557861, 0.9999257326126099, 0.9998871684074402, 0.9999326467514038, 0.9999591112136841, 0.9994255304336548, 0.999808132648468, 0.9998884797096252, 0.9999293088912964, 0.9998456835746765, 0.9998770356178284, 0.9999661445617676, 0.9997204542160034, 0.9998205304145813, 0.9999036192893982, 0.9997645616531372, 0.9998747706413269, 0.9995265007019043, 0.9998319149017334, 0.9999780654907227, 0.9996320605278015, 0.9998224377632141, 0.9998906254768372, 0.9996764063835144, 0.999980092048645, 0.999923825263977, 0.9999003410339355, 0.9994873404502869, 0.9997261166572571, 0.9996633529663086, 0.9998757839202881, 0.9999222755432129, 0.9998789429664612, 0.9996867179870605, 0.9996600151062012, 0.9997283816337585, 0.9998100996017456, 0.9999344348907471, 0.9995835423469543, 0.9997662901878357, 0.998958170413971, 0.9993394613265991, 0.9998553991317749, 0.9997268915176392, 0.99894779920578, 0.9998964071273804, 0.9998778104782104, 0.9999428391456604, 0.9999603629112244, 0.999929666519165, 0.9999485611915588, 0.999976396560669], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103], "time_seconds": 16.4266, "peak_memory_mb": 759.51}
|
2k86_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "2k86",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
2k86_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 2k86
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 2k86.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 245+241+159+199+0+242+162+206+175+228 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 245 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 241 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 159 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 199 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 0 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 2k86_critical.pse
|
| 50 |
+
# To save image: png 2k86_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
2k86_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 16.43,
|
| 4 |
+
"total_time_minutes": 0.27,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 16.4266,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 16.4266,
|
| 9 |
+
"max": 16.4266
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/2k86_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/2k86.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 759.51,
|
| 18 |
+
"max": 759.51
|
| 19 |
+
}
|
| 20 |
+
}
|
2ldu.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ldu_critical_residues.tsv
ADDED
|
@@ -0,0 +1,133 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 2ldu_all
|
| 2 |
+
# Structure ID: 2ldu
|
| 3 |
+
# Total residues analyzed: 124
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999836
|
| 5 |
+
# Std Dev: 0.000160
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 32 ASP 0.999021 0.0979 31
|
| 11 |
+
2 A 3 HIS 0.999150 0.0850 2
|
| 12 |
+
3 A 95 GLU 0.999447 0.0553 94
|
| 13 |
+
4 A 38 CYS 0.999451 0.0549 37
|
| 14 |
+
5 A 42 SER 0.999453 0.0547 41
|
| 15 |
+
6 A 15 SER 0.999461 0.0539 14
|
| 16 |
+
7 A 80 PHE 0.999537 0.0463 79
|
| 17 |
+
8 A 107 LEU 0.999563 0.0437 106
|
| 18 |
+
9 A 44 ASN 0.999583 0.0417 43
|
| 19 |
+
10 A 110 GLN 0.999599 0.0401 109
|
| 20 |
+
11 A 100 GLU 0.999604 0.0396 99
|
| 21 |
+
12 A 14 PRO 0.999607 0.0393 13
|
| 22 |
+
13 A 19 ALA 0.999610 0.0390 18
|
| 23 |
+
14 A 53 GLN 0.999611 0.0389 52
|
| 24 |
+
15 A 105 CYS 0.999617 0.0383 104
|
| 25 |
+
16 A 91 LEU 0.999642 0.0358 90
|
| 26 |
+
17 A 72 VAL 0.999679 0.0321 71
|
| 27 |
+
18 A 104 PRO 0.999692 0.0308 103
|
| 28 |
+
19 A 73 ARG 0.999710 0.0290 72
|
| 29 |
+
20 A 29 SER 0.999720 0.0280 28
|
| 30 |
+
21 A 60 PRO 0.999727 0.0273 59
|
| 31 |
+
22 A 61 LYS 0.999728 0.0272 60
|
| 32 |
+
23 A 108 ARG 0.999749 0.0251 107
|
| 33 |
+
24 A 47 HIS 0.999752 0.0248 46
|
| 34 |
+
25 A 90 GLY 0.999755 0.0245 89
|
| 35 |
+
26 A 114 LEU 0.999760 0.0240 113
|
| 36 |
+
27 A 55 ALA 0.999762 0.0238 54
|
| 37 |
+
28 A 59 LEU 0.999768 0.0232 58
|
| 38 |
+
29 A 71 PHE 0.999774 0.0226 70
|
| 39 |
+
30 A 22 THR 0.999794 0.0206 21
|
| 40 |
+
31 A 11 MET 0.999796 0.0204 10
|
| 41 |
+
32 A 48 VAL 0.999797 0.0203 47
|
| 42 |
+
33 A 49 PHE 0.999798 0.0202 48
|
| 43 |
+
34 A 23 LYS 0.999802 0.0198 22
|
| 44 |
+
35 A 27 LEU 0.999807 0.0193 26
|
| 45 |
+
36 A 115 GLU 0.999807 0.0193 114
|
| 46 |
+
37 A 66 ASN 0.999811 0.0189 65
|
| 47 |
+
38 A 50 ASP 0.999813 0.0187 49
|
| 48 |
+
39 A 92 VAL 0.999822 0.0178 91
|
| 49 |
+
40 A 4 HIS 0.999826 0.0174 3
|
| 50 |
+
41 A 5 HIS 0.999828 0.0172 4
|
| 51 |
+
42 A 87 GLU 0.999839 0.0161 86
|
| 52 |
+
43 A 45 SER 0.999847 0.0153 44
|
| 53 |
+
44 A 28 VAL 0.999848 0.0152 27
|
| 54 |
+
45 A 6 HIS 0.999850 0.0150 5
|
| 55 |
+
46 A 64 LYS 0.999852 0.0148 63
|
| 56 |
+
47 A 39 TRP 0.999852 0.0148 38
|
| 57 |
+
48 A 86 ILE 0.999853 0.0147 85
|
| 58 |
+
49 A 94 PRO 0.999854 0.0146 93
|
| 59 |
+
50 A 79 GLY 0.999858 0.0142 78
|
| 60 |
+
51 A 7 HIS 0.999860 0.0140 6
|
| 61 |
+
52 A 34 ASP 0.999860 0.0140 33
|
| 62 |
+
53 A 31 PRO 0.999862 0.0138 30
|
| 63 |
+
54 A 43 GLY 0.999864 0.0136 42
|
| 64 |
+
55 A 46 PHE 0.999870 0.0130 45
|
| 65 |
+
56 A 41 PRO 0.999874 0.0126 40
|
| 66 |
+
57 A 57 GLU 0.999874 0.0126 56
|
| 67 |
+
58 A 51 GLN 0.999874 0.0126 50
|
| 68 |
+
59 A 18 PRO 0.999877 0.0123 17
|
| 69 |
+
60 A 123 SER 0.999878 0.0122 122
|
| 70 |
+
61 A 8 HIS 0.999879 0.0121 7
|
| 71 |
+
62 A 83 VAL 0.999879 0.0121 82
|
| 72 |
+
63 A 24 LEU 0.999881 0.0119 23
|
| 73 |
+
64 A 62 TYR 0.999886 0.0114 61
|
| 74 |
+
65 A 9 SER 0.999889 0.0111 8
|
| 75 |
+
66 A 102 GLN 0.999891 0.0109 101
|
| 76 |
+
67 A 118 LYS 0.999891 0.0109 117
|
| 77 |
+
68 A 13 GLY 0.999896 0.0104 12
|
| 78 |
+
69 A 117 ILE 0.999896 0.0104 116
|
| 79 |
+
70 A 16 ASN 0.999897 0.0103 15
|
| 80 |
+
71 A 103 HIS 0.999897 0.0103 102
|
| 81 |
+
72 A 84 VAL 0.999901 0.0099 83
|
| 82 |
+
73 A 81 ARG 0.999904 0.0096 80
|
| 83 |
+
74 A 68 MET 0.999908 0.0092 67
|
| 84 |
+
75 A 119 ARG 0.999916 0.0084 118
|
| 85 |
+
76 A 76 ASN 0.999917 0.0083 75
|
| 86 |
+
77 A 21 LEU 0.999918 0.0082 20
|
| 87 |
+
78 A 37 ILE 0.999919 0.0081 36
|
| 88 |
+
79 A 12 ALA 0.999920 0.0080 11
|
| 89 |
+
80 A 65 HIS 0.999920 0.0080 64
|
| 90 |
+
81 A 111 GLU 0.999923 0.0077 110
|
| 91 |
+
82 A 70 SER 0.999923 0.0077 69
|
| 92 |
+
83 A 85 HIS 0.999927 0.0073 84
|
| 93 |
+
84 A 77 MET 0.999928 0.0072 76
|
| 94 |
+
85 A 121 VAL 0.999930 0.0070 120
|
| 95 |
+
86 A 25 TRP 0.999933 0.0067 24
|
| 96 |
+
87 A 120 LYS 0.999937 0.0063 119
|
| 97 |
+
88 A 17 VAL 0.999940 0.0060 16
|
| 98 |
+
89 A 98 ASP 0.999940 0.0060 97
|
| 99 |
+
90 A 30 ASP 0.999940 0.0060 29
|
| 100 |
+
91 A 125 SER 0.999941 0.0059 124
|
| 101 |
+
92 A 106 PHE 0.999941 0.0059 105
|
| 102 |
+
93 A 63 PHE 0.999941 0.0059 62
|
| 103 |
+
94 A 78 TYR 0.999941 0.0059 77
|
| 104 |
+
95 A 89 GLY 0.999943 0.0057 88
|
| 105 |
+
96 A 124 VAL 0.999943 0.0057 123
|
| 106 |
+
97 A 99 THR 0.999945 0.0055 98
|
| 107 |
+
98 A 33 THR 0.999949 0.0051 32
|
| 108 |
+
99 A 67 ASN 0.999952 0.0048 66
|
| 109 |
+
100 A 56 LYS 0.999952 0.0048 55
|
| 110 |
+
101 A 26 THR 0.999954 0.0046 25
|
| 111 |
+
102 A 69 ALA 0.999958 0.0042 68
|
| 112 |
+
103 A 113 LEU 0.999960 0.0040 112
|
| 113 |
+
104 A 112 GLN 0.999960 0.0040 111
|
| 114 |
+
105 A 93 LYS 0.999961 0.0039 92
|
| 115 |
+
106 A 74 GLN 0.999961 0.0039 73
|
| 116 |
+
107 A 40 SER 0.999962 0.0038 39
|
| 117 |
+
108 A 20 PHE 0.999962 0.0038 19
|
| 118 |
+
109 A 2 GLY 0.999963 0.0037 1
|
| 119 |
+
110 A 97 ASP 0.999970 0.0030 96
|
| 120 |
+
111 A 58 VAL 0.999971 0.0029 57
|
| 121 |
+
112 A 82 LYS 0.999973 0.0027 81
|
| 122 |
+
113 A 75 LEU 0.999975 0.0025 74
|
| 123 |
+
114 A 109 GLY 0.999975 0.0025 108
|
| 124 |
+
115 A 54 PHE 0.999976 0.0024 53
|
| 125 |
+
116 A 10 HIS 0.999976 0.0024 9
|
| 126 |
+
117 A 35 ALA 0.999978 0.0022 34
|
| 127 |
+
118 A 36 LEU 0.999984 0.0016 35
|
| 128 |
+
119 A 96 ARG 0.999985 0.0015 95
|
| 129 |
+
120 A 52 GLY 0.999986 0.0014 51
|
| 130 |
+
121 A 101 PHE 0.999988 0.0012 100
|
| 131 |
+
122 A 116 ASN 0.999990 0.0010 115
|
| 132 |
+
123 A 88 GLN 0.999991 0.0009 87
|
| 133 |
+
124 A 122 THR 0.999996 0.0004 121
|
2ldu_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "2ldu_all", "cos_distances": [0.9999626874923706, 0.9991499185562134, 0.9998259544372559, 0.9998279809951782, 0.9998503923416138, 0.9998597502708435, 0.9998788237571716, 0.9998891949653625, 0.9999757409095764, 0.9997957944869995, 0.9999196529388428, 0.9998956918716431, 0.9996068477630615, 0.9994606971740723, 0.9998966455459595, 0.9999396800994873, 0.9998772144317627, 0.9996100664138794, 0.9999622106552124, 0.9999178051948547, 0.999793529510498, 0.9998022317886353, 0.9998809099197388, 0.9999333024024963, 0.9999541640281677, 0.9998067617416382, 0.9998477101325989, 0.9997199177742004, 0.9999403953552246, 0.9998623132705688, 0.9990213513374329, 0.9999487996101379, 0.9998600482940674, 0.9999780058860779, 0.9999842643737793, 0.999918520450592, 0.9994509220123291, 0.9998522996902466, 0.9999617338180542, 0.9998739361763, 0.9994526505470276, 0.9998639822006226, 0.999582827091217, 0.9998465180397034, 0.9998700022697449, 0.9997519850730896, 0.9997972249984741, 0.9997978210449219, 0.9998131990432739, 0.9998743534088135, 0.9999858736991882, 0.9996105432510376, 0.9999756813049316, 0.9997624754905701, 0.9999523758888245, 0.9998740553855896, 0.9999710917472839, 0.9997677803039551, 0.9997270703315735, 0.9997279047966003, 0.9998859763145447, 0.9999414086341858, 0.9998517632484436, 0.9999200701713562, 0.9998111724853516, 0.9999517202377319, 0.9999080896377563, 0.9999582767486572, 0.9999229907989502, 0.9997738003730774, 0.9996793270111084, 0.9997098445892334, 0.9999609589576721, 0.9999747276306152, 0.9999174475669861, 0.9999276995658875, 0.9999414086341858, 0.9998582601547241, 0.9995372295379639, 0.9999037384986877, 0.9999732971191406, 0.999879002571106, 0.9999011158943176, 0.9999274611473083, 0.9998531341552734, 0.9998391270637512, 0.9999908208847046, 0.9999433755874634, 0.9997549057006836, 0.9996422529220581, 0.9998218417167664, 0.999960720539093, 0.9998543858528137, 0.999447226524353, 0.9999852776527405, 0.9999696016311646, 0.9999402761459351, 0.999944806098938, 0.9996044635772705, 0.9999884366989136, 0.9998906254768372, 0.9998966455459595, 0.999691903591156, 0.9996167421340942, 0.9999411106109619, 0.9995630979537964, 0.9997485876083374, 0.9999749064445496, 0.9995994567871094, 0.9999228119850159, 0.9999597668647766, 0.9999595880508423, 0.9997597932815552, 0.9998068809509277, 0.9999904036521912, 0.9998959898948669, 0.9998910427093506, 0.9999164938926697, 0.9999372959136963, 0.9999302625656128, 0.9999955296516418, 0.9998778700828552, 0.9999433755874634, 0.9999410510063171, 0.9998016953468323], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125], "time_seconds": 19.673, "peak_memory_mb": 926.35}
|
2ldu_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "2ldu",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
2ldu_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 2ldu
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 2ldu.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 32+3+95+38+42+15+80+107+44+110 and chain A
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 32 and chain A
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 3 and chain A
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 95 and chain A
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 38 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 42 and chain A
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 2ldu_critical.pse
|
| 50 |
+
# To save image: png 2ldu_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
2ldu_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 19.67,
|
| 4 |
+
"total_time_minutes": 0.33,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 19.673,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 19.673,
|
| 9 |
+
"max": 19.673
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/2ldu_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/2ldu.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 926.35,
|
| 18 |
+
"max": 926.35
|
| 19 |
+
}
|
| 20 |
+
}
|
2lqh.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2lqh_critical_residues.tsv
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 2lqh_all
|
| 2 |
+
# Structure ID: 2lqh
|
| 3 |
+
# Total residues analyzed: 138
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999898
|
| 5 |
+
# Std Dev: 0.000129
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 B 140 ASP 0.999074 0.0926 126
|
| 11 |
+
2 B 130 GLY 0.999414 0.0586 116
|
| 12 |
+
3 B 105 HIS 0.999438 0.0562 91
|
| 13 |
+
4 A 24 GLN 0.999587 0.0413 23
|
| 14 |
+
5 B 136 SER 0.999604 0.0396 122
|
| 15 |
+
6 A 30 PRO 0.999618 0.0382 29
|
| 16 |
+
7 B 127 GLY 0.999624 0.0376 113
|
| 17 |
+
8 B 102 SER 0.999643 0.0357 88
|
| 18 |
+
9 A 28 PRO 0.999652 0.0348 27
|
| 19 |
+
10 A 53 ASP 0.999659 0.0341 52
|
| 20 |
+
11 B 135 GLY 0.999663 0.0337 121
|
| 21 |
+
12 B 128 SER 0.999716 0.0284 114
|
| 22 |
+
13 B 108 ASN 0.999728 0.0272 94
|
| 23 |
+
14 B 126 GLY 0.999730 0.0270 112
|
| 24 |
+
15 A 2 VAL 0.999755 0.0245 1
|
| 25 |
+
16 B 132 SER 0.999756 0.0244 118
|
| 26 |
+
17 A 6 TRP 0.999760 0.0240 5
|
| 27 |
+
18 B 134 GLY 0.999762 0.0238 120
|
| 28 |
+
19 B 131 GLY 0.999773 0.0227 117
|
| 29 |
+
20 A 7 HIS 0.999821 0.0179 6
|
| 30 |
+
21 A 52 GLY 0.999826 0.0174 51
|
| 31 |
+
22 A 33 ALA 0.999826 0.0174 32
|
| 32 |
+
23 A 19 VAL 0.999836 0.0164 18
|
| 33 |
+
24 A 17 HIS 0.999844 0.0156 16
|
| 34 |
+
25 B 117 SER 0.999848 0.0152 103
|
| 35 |
+
26 A 5 GLY 0.999854 0.0146 4
|
| 36 |
+
27 B 106 TYR 0.999858 0.0142 92
|
| 37 |
+
28 A 45 ALA 0.999861 0.0139 44
|
| 38 |
+
29 A 29 THR 0.999867 0.0133 28
|
| 39 |
+
30 A 18 LEU 0.999877 0.0123 17
|
| 40 |
+
31 A 10 VAL 0.999879 0.0121 9
|
| 41 |
+
32 B 109 GLN 0.999885 0.0115 95
|
| 42 |
+
33 A 22 LEU 0.999886 0.0114 21
|
| 43 |
+
34 A 47 ALA 0.999887 0.0113 46
|
| 44 |
+
35 A 51 GLU 0.999888 0.0112 50
|
| 45 |
+
36 A 66 HIS 0.999890 0.0110 65
|
| 46 |
+
37 A 43 LEU 0.999897 0.0103 42
|
| 47 |
+
38 A 32 PRO 0.999898 0.0102 31
|
| 48 |
+
39 B 137 LEU 0.999900 0.0100 123
|
| 49 |
+
40 A 3 ARG 0.999900 0.0100 2
|
| 50 |
+
41 A 26 ILE 0.999902 0.0098 25
|
| 51 |
+
42 A 36 LYS 0.999904 0.0096 35
|
| 52 |
+
43 B 144 ILE 0.999906 0.0094 130
|
| 53 |
+
44 B 123 SER 0.999908 0.0092 109
|
| 54 |
+
45 A 50 VAL 0.999915 0.0085 49
|
| 55 |
+
46 A 27 PHE 0.999917 0.0083 26
|
| 56 |
+
47 A 31 ASP 0.999918 0.0082 30
|
| 57 |
+
48 A 8 GLU 0.999922 0.0078 7
|
| 58 |
+
49 A 67 LEU 0.999923 0.0077 66
|
| 59 |
+
50 A 42 ASN 0.999923 0.0077 41
|
| 60 |
+
51 A 20 HIS 0.999925 0.0075 19
|
| 61 |
+
52 B 143 SER 0.999928 0.0072 129
|
| 62 |
+
53 B 129 GLY 0.999928 0.0072 115
|
| 63 |
+
54 A 25 ALA 0.999929 0.0071 24
|
| 64 |
+
55 A 65 TYR 0.999932 0.0068 64
|
| 65 |
+
56 A 69 ALA 0.999933 0.0067 68
|
| 66 |
+
57 A 11 THR 0.999934 0.0066 10
|
| 67 |
+
58 A 60 SER 0.999935 0.0065 59
|
| 68 |
+
59 A 9 HIS 0.999936 0.0064 8
|
| 69 |
+
60 A 80 GLU 0.999936 0.0064 79
|
| 70 |
+
61 A 61 ARG 0.999937 0.0063 60
|
| 71 |
+
62 A 74 LYS 0.999937 0.0063 73
|
| 72 |
+
63 A 75 ILE 0.999939 0.0061 74
|
| 73 |
+
64 B 152 ALA 0.999939 0.0061 138
|
| 74 |
+
65 A 85 SER 0.999941 0.0059 84
|
| 75 |
+
66 A 49 LYS 0.999941 0.0059 48
|
| 76 |
+
67 B 113 ASP 0.999941 0.0059 99
|
| 77 |
+
68 A 58 ALA 0.999941 0.0059 57
|
| 78 |
+
69 B 111 LEU 0.999942 0.0058 97
|
| 79 |
+
70 A 56 GLU 0.999942 0.0058 55
|
| 80 |
+
71 A 59 ASN 0.999943 0.0057 58
|
| 81 |
+
72 B 151 ASP 0.999944 0.0056 137
|
| 82 |
+
73 A 13 ASP 0.999945 0.0055 12
|
| 83 |
+
74 A 62 ASP 0.999946 0.0054 61
|
| 84 |
+
75 B 147 SER 0.999947 0.0053 133
|
| 85 |
+
76 B 116 THR 0.999948 0.0052 102
|
| 86 |
+
77 A 44 VAL 0.999948 0.0052 43
|
| 87 |
+
78 A 64 TYR 0.999951 0.0049 63
|
| 88 |
+
79 B 104 SER 0.999952 0.0048 90
|
| 89 |
+
80 A 83 ARG 0.999953 0.0047 82
|
| 90 |
+
81 A 76 GLN 0.999955 0.0045 75
|
| 91 |
+
82 B 101 GLY 0.999955 0.0045 87
|
| 92 |
+
83 A 15 ARG 0.999955 0.0045 14
|
| 93 |
+
84 B 139 CYS 0.999956 0.0044 125
|
| 94 |
+
85 B 133 GLY 0.999956 0.0044 119
|
| 95 |
+
86 B 110 THR 0.999956 0.0044 96
|
| 96 |
+
87 A 71 LYS 0.999957 0.0043 70
|
| 97 |
+
88 B 149 LEU 0.999958 0.0042 135
|
| 98 |
+
89 A 84 ARG 0.999958 0.0042 83
|
| 99 |
+
90 A 70 GLU 0.999958 0.0042 69
|
| 100 |
+
91 B 148 GLU 0.999958 0.0042 134
|
| 101 |
+
92 A 78 GLU 0.999960 0.0040 77
|
| 102 |
+
93 A 68 LEU 0.999960 0.0040 67
|
| 103 |
+
94 B 122 HIS 0.999963 0.0037 108
|
| 104 |
+
95 B 120 LEU 0.999964 0.0036 106
|
| 105 |
+
96 A 57 SER 0.999964 0.0036 56
|
| 106 |
+
97 B 124 ASP 0.999965 0.0035 110
|
| 107 |
+
98 B 141 MET 0.999965 0.0035 127
|
| 108 |
+
99 A 23 VAL 0.999965 0.0035 22
|
| 109 |
+
100 B 112 GLN 0.999965 0.0035 98
|
| 110 |
+
101 A 86 ARG 0.999966 0.0034 85
|
| 111 |
+
102 A 77 LYS 0.999968 0.0032 76
|
| 112 |
+
103 A 55 TYR 0.999969 0.0031 54
|
| 113 |
+
104 B 125 GLY 0.999969 0.0031 111
|
| 114 |
+
105 A 72 ILE 0.999969 0.0031 71
|
| 115 |
+
106 A 82 LYS 0.999970 0.0030 81
|
| 116 |
+
107 B 114 LEU 0.999970 0.0030 100
|
| 117 |
+
108 A 21 LYS 0.999970 0.0030 20
|
| 118 |
+
109 A 79 LEU 0.999971 0.0029 78
|
| 119 |
+
110 A 37 ASP 0.999971 0.0029 36
|
| 120 |
+
111 A 4 LYS 0.999971 0.0029 3
|
| 121 |
+
112 A 12 GLN 0.999971 0.0029 11
|
| 122 |
+
113 B 121 SER 0.999973 0.0027 107
|
| 123 |
+
114 B 146 ARG 0.999974 0.0026 132
|
| 124 |
+
115 B 103 MET 0.999975 0.0025 89
|
| 125 |
+
116 A 14 LEU 0.999975 0.0025 13
|
| 126 |
+
117 A 41 GLU 0.999977 0.0023 40
|
| 127 |
+
118 B 118 ASP 0.999979 0.0021 104
|
| 128 |
+
119 A 46 TYR 0.999982 0.0018 45
|
| 129 |
+
120 A 81 GLU 0.999982 0.0018 80
|
| 130 |
+
121 B 138 GLU 0.999984 0.0016 124
|
| 131 |
+
122 B 107 GLY 0.999984 0.0016 93
|
| 132 |
+
123 B 150 MET 0.999984 0.0016 136
|
| 133 |
+
124 A 38 ARG 0.999985 0.0015 37
|
| 134 |
+
125 A 39 ARG 0.999985 0.0015 38
|
| 135 |
+
126 A 16 SER 0.999985 0.0015 15
|
| 136 |
+
127 B 115 LEU 0.999986 0.0014 101
|
| 137 |
+
128 A 73 TYR 0.999986 0.0014 72
|
| 138 |
+
129 B 145 ILE 0.999988 0.0012 131
|
| 139 |
+
130 A 34 ALA 0.999989 0.0011 33
|
| 140 |
+
131 A 40 MET 0.999989 0.0011 39
|
| 141 |
+
132 A 63 GLU 0.999991 0.0009 62
|
| 142 |
+
133 B 142 GLU 0.999991 0.0009 128
|
| 143 |
+
134 A 54 MET 0.999991 0.0009 53
|
| 144 |
+
135 A 87 LEU 0.999992 0.0008 86
|
| 145 |
+
136 B 119 SER 0.999992 0.0008 105
|
| 146 |
+
137 A 48 LYS 0.999992 0.0008 47
|
| 147 |
+
138 A 35 LEU 0.999994 0.0006 34
|
2lqh_interact_scores.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"id": "2lqh_all", "cos_distances": [0.9997550845146179, 0.9999004006385803, 0.9999710321426392, 0.9998536705970764, 0.9997601509094238, 0.9998209476470947, 0.9999222159385681, 0.9999359250068665, 0.9998788833618164, 0.9999337196350098, 0.9999710917472839, 0.9999454021453857, 0.9999752044677734, 0.9999551773071289, 0.9999854564666748, 0.9998444318771362, 0.9998766183853149, 0.9998360872268677, 0.9999249577522278, 0.9999702572822571, 0.9998859167098999, 0.999965250492096, 0.9995872378349304, 0.9999285340309143, 0.9999018311500549, 0.9999170303344727, 0.9996522068977356, 0.9998669624328613, 0.9996181130409241, 0.9999183416366577, 0.9998981952667236, 0.9998264908790588, 0.9999890327453613, 0.9999942183494568, 0.9999041557312012, 0.9999707937240601, 0.999984622001648, 0.9999853372573853, 0.9999891519546509, 0.9999768137931824, 0.9999234080314636, 0.9998973608016968, 0.9999479055404663, 0.9998610019683838, 0.9999819993972778, 0.9998871088027954, 0.9999924302101135, 0.9999408721923828, 0.9999154806137085, 0.9998878240585327, 0.9998258948326111, 0.9996585845947266, 0.9999911785125732, 0.9999686479568481, 0.9999424815177917, 0.9999642968177795, 0.9999410510063171, 0.9999434351921082, 0.9999346733093262, 0.9999368190765381, 0.9999455809593201, 0.999990701675415, 0.999950647354126, 0.9999322891235352, 0.9998900294303894, 0.9999229311943054, 0.9999603629112244, 0.9999325275421143, 0.999958336353302, 0.999957263469696, 0.9999687671661377, 0.999985933303833, 0.9999368190765381, 0.9999386072158813, 0.9999547004699707, 0.9999677538871765, 0.9999600648880005, 0.9999707341194153, 0.9999362826347351, 0.9999821186065674, 0.999970018863678, 0.9999534487724304, 0.9999577403068542, 0.9999405741691589, 0.9999656677246094, 0.9999917149543762, 0.9999548196792603, 0.9996433258056641, 0.9999747276306152, 0.9999518394470215, 0.9994384050369263, 0.9998582005500793, 0.9999840259552002, 0.9997278451919556, 0.999884843826294, 0.9999563097953796, 0.9999422430992126, 0.9999653100967407, 0.9999409317970276, 0.9999701976776123, 0.9999855756759644, 0.9999478459358215, 0.9998478889465332, 0.9999785423278809, 0.9999919533729553, 0.9999640583992004, 0.9999734163284302, 0.9999632835388184, 0.9999082684516907, 0.9999648332595825, 0.9999686479568481, 0.999729573726654, 0.999623715877533, 0.9997159242630005, 0.9999277591705322, 0.9994142055511475, 0.9997734427452087, 0.9997555613517761, 0.9999558329582214, 0.9997622966766357, 0.9996626377105713, 0.999604344367981, 0.9998995065689087, 0.9999837875366211, 0.9999555349349976, 0.9990736246109009, 0.9999651908874512, 0.9999909400939941, 0.9999275207519531, 0.9999059438705444, 0.9999876618385315, 0.9999744296073914, 0.9999468326568604, 0.9999584555625916, 0.9999575614929199, 0.9999843239784241, 0.9999439120292664, 0.9999388456344604, 0.9999284744262695], "block_idx": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139], "time_seconds": 21.8602, "peak_memory_mb": 990.49}
|
2lqh_metadata.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
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|
|
|
|
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|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"pdb_id": "2lqh",
|
| 3 |
+
"found": false,
|
| 4 |
+
"error": "Metadata fetch failed: <urlopen error [SSL: CERTIFICATE_VERIFY_FAILED] certificate verify failed: unable to get local issuer certificate (_ssl.c:1016)>"
|
| 5 |
+
}
|
2lqh_pymol_commands.pml
ADDED
|
@@ -0,0 +1,52 @@
|
|
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|
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|
|
|
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|
|
|
|
|
| 1 |
+
# ============================================================
|
| 2 |
+
# PyMOL Commands for 2lqh
|
| 3 |
+
# ============================================================
|
| 4 |
+
# Copy and paste these commands into PyMOL
|
| 5 |
+
# ============================================================
|
| 6 |
+
|
| 7 |
+
# Load structure (adjust path as needed)
|
| 8 |
+
load 2lqh.pdb
|
| 9 |
+
|
| 10 |
+
# Basic setup
|
| 11 |
+
hide all
|
| 12 |
+
show cartoon
|
| 13 |
+
color grey80, all
|
| 14 |
+
|
| 15 |
+
# Select and highlight critical residues (Top 10)
|
| 16 |
+
select critical_top10, resi 140+130+105+24+136+30+127+102+28+53 and chain B
|
| 17 |
+
show sticks, critical_top10
|
| 18 |
+
color red, critical_top10
|
| 19 |
+
set stick_radius, 0.3, critical_top10
|
| 20 |
+
|
| 21 |
+
# Label critical residues
|
| 22 |
+
label critical_top10 and name CA, "%s%s" % (resn,resi)
|
| 23 |
+
set label_size, 14
|
| 24 |
+
set label_color, red
|
| 25 |
+
|
| 26 |
+
# Create gradient coloring by importance (Top 5 in different reds)
|
| 27 |
+
select critical_rank1, resi 140 and chain B
|
| 28 |
+
color red, critical_rank1
|
| 29 |
+
select critical_rank2, resi 130 and chain B
|
| 30 |
+
color tv_red, critical_rank2
|
| 31 |
+
select critical_rank3, resi 105 and chain B
|
| 32 |
+
color salmon, critical_rank3
|
| 33 |
+
select critical_rank4, resi 24 and chain A
|
| 34 |
+
color lightsalmon, critical_rank4
|
| 35 |
+
select critical_rank5, resi 136 and chain B
|
| 36 |
+
color warmpink, critical_rank5
|
| 37 |
+
|
| 38 |
+
# Show surface around critical residues
|
| 39 |
+
show surface, byres (critical_top10 around 5)
|
| 40 |
+
set surface_color, white
|
| 41 |
+
set transparency, 0.5
|
| 42 |
+
|
| 43 |
+
# Center view on critical residues
|
| 44 |
+
zoom critical_top10
|
| 45 |
+
|
| 46 |
+
# ============================================================
|
| 47 |
+
# Additional useful commands:
|
| 48 |
+
# ============================================================
|
| 49 |
+
# To save session: save 2lqh_critical.pse
|
| 50 |
+
# To save image: png 2lqh_critical.png, dpi=300
|
| 51 |
+
# To highlight most critical (rank 1): select most_critical, critical_rank1
|
| 52 |
+
# ============================================================
|
2lqh_summary.json
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"total_structures": 1,
|
| 3 |
+
"total_time_seconds": 21.86,
|
| 4 |
+
"total_time_minutes": 0.36,
|
| 5 |
+
"time_per_structure": {
|
| 6 |
+
"mean": 21.8602,
|
| 7 |
+
"std": 0.0,
|
| 8 |
+
"min": 21.8602,
|
| 9 |
+
"max": 21.8602
|
| 10 |
+
},
|
| 11 |
+
"output_file": "output/2lqh_interact_scores.json",
|
| 12 |
+
"input_file": "downloads/pdbs/2lqh.cif",
|
| 13 |
+
"start_idx": 0,
|
| 14 |
+
"num_lines": null,
|
| 15 |
+
"device": "cuda",
|
| 16 |
+
"gpu_memory_mb": {
|
| 17 |
+
"mean": 990.49,
|
| 18 |
+
"max": 990.49
|
| 19 |
+
}
|
| 20 |
+
}
|
2lqi.cif
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2lqi_critical_residues.tsv
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# ATOMICA Critical Residue Analysis: 2lqi_all
|
| 2 |
+
# Structure ID: 2lqi
|
| 3 |
+
# Total residues analyzed: 138
|
| 4 |
+
# Mean ATOMICA_SCORE: 0.999893
|
| 5 |
+
# Std Dev: 0.000112
|
| 6 |
+
# Method: ATOMICA_SCORE (cosine similarity with masked residues)
|
| 7 |
+
# Lower scores = More critical for intermolecular interactions
|
| 8 |
+
#
|
| 9 |
+
Rank Chain_ID Residue_ID Residue_Name ATOMICA_Score Importance_Delta_Percent Block_Index
|
| 10 |
+
1 A 29 THR 0.999442 0.0558 28
|
| 11 |
+
2 B 131 GLY 0.999483 0.0517 117
|
| 12 |
+
3 A 24 GLN 0.999554 0.0446 23
|
| 13 |
+
4 B 144 ILE 0.999558 0.0442 130
|
| 14 |
+
5 B 102 SER 0.999571 0.0429 88
|
| 15 |
+
6 A 28 PRO 0.999603 0.0397 27
|
| 16 |
+
7 A 53 ASP 0.999604 0.0396 52
|
| 17 |
+
8 A 33 ALA 0.999611 0.0389 32
|
| 18 |
+
9 A 6 TRP 0.999642 0.0358 5
|
| 19 |
+
10 B 128 SER 0.999653 0.0347 114
|
| 20 |
+
11 B 104 SER 0.999696 0.0304 90
|
| 21 |
+
12 B 132 SER 0.999704 0.0296 118
|
| 22 |
+
13 A 2 VAL 0.999704 0.0296 1
|
| 23 |
+
14 B 126 GLY 0.999725 0.0275 112
|
| 24 |
+
15 B 134 GLY 0.999733 0.0267 120
|
| 25 |
+
16 A 65 TYR 0.999784 0.0216 64
|
| 26 |
+
17 B 130 GLY 0.999790 0.0210 116
|
| 27 |
+
18 B 136 SER 0.999801 0.0199 122
|
| 28 |
+
19 A 45 ALA 0.999820 0.0180 44
|
| 29 |
+
20 B 135 GLY 0.999824 0.0176 121
|
| 30 |
+
21 A 23 VAL 0.999827 0.0173 22
|
| 31 |
+
22 B 127 GLY 0.999827 0.0173 113
|
| 32 |
+
23 B 108 ASN 0.999828 0.0172 94
|
| 33 |
+
24 B 139 CYS 0.999836 0.0164 125
|
| 34 |
+
25 A 18 LEU 0.999844 0.0156 17
|
| 35 |
+
26 B 118 ASP 0.999845 0.0155 104
|
| 36 |
+
27 A 31 ASP 0.999845 0.0155 30
|
| 37 |
+
28 A 66 HIS 0.999848 0.0152 65
|
| 38 |
+
29 B 117 SER 0.999850 0.0150 103
|
| 39 |
+
30 B 106 TYR 0.999850 0.0150 92
|
| 40 |
+
31 A 20 HIS 0.999851 0.0149 19
|
| 41 |
+
32 A 56 GLU 0.999861 0.0139 55
|
| 42 |
+
33 A 27 PHE 0.999868 0.0132 26
|
| 43 |
+
34 B 111 LEU 0.999869 0.0131 97
|
| 44 |
+
35 A 83 ARG 0.999871 0.0129 82
|
| 45 |
+
36 A 80 GLU 0.999874 0.0126 79
|
| 46 |
+
37 A 30 PRO 0.999874 0.0126 29
|
| 47 |
+
38 A 25 ALA 0.999875 0.0125 24
|
| 48 |
+
39 A 11 THR 0.999876 0.0124 10
|
| 49 |
+
40 B 119 SER 0.999878 0.0122 105
|
| 50 |
+
41 A 10 VAL 0.999881 0.0119 9
|
| 51 |
+
42 A 8 GLU 0.999886 0.0114 7
|
| 52 |
+
43 A 43 LEU 0.999886 0.0114 42
|
| 53 |
+
44 A 19 VAL 0.999888 0.0112 18
|
| 54 |
+
45 A 69 ALA 0.999889 0.0111 68
|
| 55 |
+
46 A 5 GLY 0.999894 0.0106 4
|
| 56 |
+
47 A 36 LYS 0.999897 0.0103 35
|
| 57 |
+
48 B 121 SER 0.999901 0.0099 107
|
| 58 |
+
49 A 37 ASP 0.999901 0.0099 36
|
| 59 |
+
50 A 55 TYR 0.999904 0.0096 54
|
| 60 |
+
51 B 120 LEU 0.999905 0.0095 106
|
| 61 |
+
52 B 123 SER 0.999907 0.0093 109
|
| 62 |
+
53 B 146 ARG 0.999909 0.0091 132
|
| 63 |
+
54 A 14 LEU 0.999910 0.0090 13
|
| 64 |
+
55 A 67 LEU 0.999911 0.0089 66
|
| 65 |
+
56 A 32 PRO 0.999912 0.0088 31
|
| 66 |
+
57 A 15 ARG 0.999913 0.0087 14
|
| 67 |
+
58 B 140 ASP 0.999914 0.0086 126
|
| 68 |
+
59 B 148 GLU 0.999920 0.0080 134
|
| 69 |
+
60 A 58 ALA 0.999921 0.0079 57
|
| 70 |
+
61 A 21 LYS 0.999922 0.0078 20
|
| 71 |
+
62 A 22 LEU 0.999922 0.0078 21
|
| 72 |
+
63 A 47 ALA 0.999924 0.0076 46
|
| 73 |
+
64 A 51 GLU 0.999925 0.0075 50
|
| 74 |
+
65 A 77 LYS 0.999925 0.0075 76
|
| 75 |
+
66 A 12 GLN 0.999928 0.0072 11
|
| 76 |
+
67 A 85 SER 0.999929 0.0071 84
|
| 77 |
+
68 B 103 MET 0.999932 0.0068 89
|
| 78 |
+
69 B 150 MET 0.999933 0.0067 136
|
| 79 |
+
70 A 72 ILE 0.999934 0.0066 71
|
| 80 |
+
71 A 68 LEU 0.999936 0.0064 67
|
| 81 |
+
72 A 17 HIS 0.999937 0.0063 16
|
| 82 |
+
73 A 50 VAL 0.999937 0.0063 49
|
| 83 |
+
74 B 137 LEU 0.999938 0.0062 123
|
| 84 |
+
75 A 52 GLY 0.999939 0.0061 51
|
| 85 |
+
76 A 75 ILE 0.999939 0.0061 74
|
| 86 |
+
77 A 61 ARG 0.999940 0.0060 60
|
| 87 |
+
78 A 73 TYR 0.999940 0.0060 72
|
| 88 |
+
79 A 59 ASN 0.999941 0.0059 58
|
| 89 |
+
80 A 40 MET 0.999942 0.0058 39
|
| 90 |
+
81 A 26 ILE 0.999943 0.0057 25
|
| 91 |
+
82 B 122 HIS 0.999946 0.0054 108
|
| 92 |
+
83 A 86 ARG 0.999947 0.0053 85
|
| 93 |
+
84 B 105 HIS 0.999950 0.0050 91
|
| 94 |
+
85 B 110 THR 0.999951 0.0049 96
|
| 95 |
+
86 A 78 GLU 0.999953 0.0047 77
|
| 96 |
+
87 B 145 ILE 0.999954 0.0046 131
|
| 97 |
+
88 B 107 GLY 0.999955 0.0045 93
|
| 98 |
+
89 B 116 THR 0.999955 0.0045 102
|
| 99 |
+
90 A 79 LEU 0.999955 0.0045 78
|
| 100 |
+
91 A 42 ASN 0.999956 0.0044 41
|
| 101 |
+
92 B 138 GLU 0.999957 0.0043 124
|
| 102 |
+
93 A 9 HIS 0.999957 0.0043 8
|
| 103 |
+
94 A 49 LYS 0.999959 0.0041 48
|
| 104 |
+
95 B 109 GLN 0.999960 0.0040 95
|
| 105 |
+
96 B 143 SER 0.999960 0.0040 129
|
| 106 |
+
97 B 112 GLN 0.999961 0.0039 98
|
| 107 |
+
98 A 44 VAL 0.999961 0.0039 43
|
| 108 |
+
99 A 62 ASP 0.999962 0.0038 61
|
| 109 |
+
100 A 3 ARG 0.999962 0.0038 2
|
| 110 |
+
101 A 82 LYS 0.999963 0.0037 81
|
| 111 |
+
102 A 64 TYR 0.999966 0.0034 63
|
| 112 |
+
103 A 81 GLU 0.999967 0.0033 80
|
| 113 |
+
104 B 115 LEU 0.999967 0.0033 101
|
| 114 |
+
105 A 76 GLN 0.999968 0.0032 75
|
| 115 |
+
106 A 16 SER 0.999968 0.0032 15
|
| 116 |
+
107 A 57 SER 0.999969 0.0031 56
|
| 117 |
+
108 A 13 ASP 0.999970 0.0030 12
|
| 118 |
+
109 A 4 LYS 0.999970 0.0030 3
|
| 119 |
+
110 A 63 GLU 0.999972 0.0028 62
|
| 120 |
+
111 B 124 ASP 0.999972 0.0028 110
|
| 121 |
+
112 B 149 LEU 0.999972 0.0028 135
|
| 122 |
+
113 A 60 SER 0.999973 0.0027 59
|
| 123 |
+
114 A 71 LYS 0.999974 0.0026 70
|
| 124 |
+
115 B 101 GLY 0.999975 0.0025 87
|
| 125 |
+
116 B 133 GLY 0.999975 0.0025 119
|
| 126 |
+
117 A 7 HIS 0.999975 0.0025 6
|
| 127 |
+
118 B 147 SER 0.999976 0.0024 133
|
| 128 |
+
119 A 87 LEU 0.999976 0.0024 86
|
| 129 |
+
120 B 152 ALA 0.999978 0.0022 138
|
| 130 |
+
121 A 74 LYS 0.999979 0.0021 73
|
| 131 |
+
122 B 142 GLU 0.999979 0.0021 128
|
| 132 |
+
123 A 84 ARG 0.999980 0.0020 83
|
| 133 |
+
124 A 54 MET 0.999982 0.0018 53
|
| 134 |
+
125 B 113 ASP 0.999982 0.0018 99
|
| 135 |
+
126 A 70 GLU 0.999983 0.0017 69
|
| 136 |
+
127 A 38 ARG 0.999984 0.0016 37
|
| 137 |
+
128 A 39 ARG 0.999987 0.0013 38
|
| 138 |
+
129 B 125 GLY 0.999987 0.0013 111
|
| 139 |
+
130 B 129 GLY 0.999990 0.0010 115
|
| 140 |
+
131 A 46 TYR 0.999991 0.0009 45
|
| 141 |
+
132 B 151 ASP 0.999992 0.0008 137
|
| 142 |
+
133 A 35 LEU 0.999994 0.0006 34
|
| 143 |
+
134 A 34 ALA 0.999994 0.0006 33
|
| 144 |
+
135 A 41 GLU 0.999994 0.0006 40
|
| 145 |
+
136 A 48 LYS 0.999995 0.0005 47
|
| 146 |
+
137 B 141 MET 0.999995 0.0005 127
|
| 147 |
+
138 B 114 LEU 0.999996 0.0004 100
|