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README.md

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 - binding
 pretty_name: vdjdb_structures
 ---
+
 ## Predicted structures for VDJdb records
 
-This repository contains structure data for selected VDJdb records obtained using AI-based modelling:
-* The folder `pdb_files` contains predicted TCR:pMHC structures with canonical chain names, orientation and placement, superimposed by aligning and rotation. File names start with `tcr_pmhc_hash` which must be used for connecting the structure with the VDJdb record.
-* The folder `pdb_files_native` contains real TCR:pMHC structures from PDB, processed to canonical coordinated in the same way as `pdb_files`.
-* The folder `coordinates_aa` contains tables with amino acid Ca atom coordinates for each residue of deposited structures.
-* The folder `contacts_aa` contains files with residue pairs at a distance <= 5A for each of the deposited structures. Currently only TCR alpha CDR3-peptide and beta CDR3-peptide are considered.
-* The folder `contact_maps` contains 2D projections of TCR alpha CDR3, TCR beta CDR3 and peptide residue coordinates in for of SVG plots produced by matplotlib. 
+This repository contains structure data for selected VDJdb records obtained using AI-based modelling in `data/` folder:
+* `pdb_files.tgz` contains predicted TCR:pMHC structures with canonical chain names, orientation and placement, superimposed by aligning and rotation. File names start with `tcr_pmhc_hash` which must be used for connecting the structure with the VDJdb record.
+* `pdb_files_native.tgz` contains real TCR:pMHC structures from PDB, processed to canonical coordinated in the same way as `pdb_files.tgz`.
+* `coordinates_aa.tgz` contains tables with amino acid Ca atom coordinates for each residue of deposited structures.
+* `contacts_aa.tgz` contains files with residue pairs at a distance <= 5A for each of the deposited structures. Currently only TCR alpha CDR3-peptide and beta CDR3-peptide are considered.
+* `complementarity_maps.tgz` and `complementarity_maps_simplified.tgz` contains 2D projections of TCR alpha CDR3, TCR beta CDR3 and peptide residue coordinates in for of SVG plots produced by matplotlib. 
 
 Metadata for all structures is concatenated with corresponding VDJdb record metadata and stored in  `vdjdb_structures_metadata.tsv.gz`. The file contains default VDJdb "full table" columns together with the following columns calculated for each structure:
 * `num_contacts` - number of contacts in the available structure between TCR and peptide.

data/.gitattributes

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+complementarity_maps_simplified.tgz filter=lfs diff=lfs merge=lfs -text
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+coordinates_aa.tgz filter=lfs diff=lfs merge=lfs -text
+pdb_files.tgz filter=lfs diff=lfs merge=lfs -text
+pdb_files_native.tgz filter=lfs diff=lfs merge=lfs -text

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