{ "$schema": "https://json-schema.org/draft/2020-12/schema#", "$ref": "#/definitions/Data", "definitions": { "Data": { "description": "", "type": "object", "properties": { "pdbid" : { "description" : "PDB indentifier", "type" : "string" }, "properties" : { "description" : "All metadata from the PDB-REDO calculation", "$ref" : "#/definitions/Properties" }, "rama_angles":{ "description": "Protein backbone torsion angle data for input and PDB-REDO models", "$ref": "#/definitions/RamaAngles" } }, "required": [ "pdbid", "properties" ], "title": "Data" }, "Properties": { "type": "object", "properties": { "AAXIS": { "description": "Length of cell axis a", "type": ["number", "null"] }, "ALPHA": { "description": "Cell angle alpha", "type": ["number", "null"] }, "BAVER": { "description": "Average B-factor of the original model", "type": ["number", "null"] }, "BAXIS": { "description": "Length of cell axis b", "type": ["number", "null"] }, "BBEST": { "description": "The optimised B-factor restraint weight", "type": ["string", "null"] }, "BETA": { "description": "Cell angle beta", "type": ["number", "null"] }, "BLTBEST": { "description": "The optimal X-ray matrix weight for the final refinement", "type": ["string", "null"] }, "BNET": { "description": "The Bnet metric for overall radiation damage as reported by RABDAM", "type": ["number", "null"] }, "BREFTYPE": { "description": "B-factor model", "type": ["string", "null"] }, "BWILS": { "description": "Wilson B-factor (calculated by SFcheck)", "type": ["number", "null"] }, "CAXIS": { "description": "Length of cell axis c", "type": ["number", "null"] }, "CCFFIN": { "description": "The reciprocal space correlation coefficient for the test set (final PDB-REDO model)", "type": ["number", "null"] }, "CCFOLD": { "description": "The reciprocal space correlation coefficient for the test set (original)", "type": ["number", "null"] }, "CCWFIN": { "description": "The reciprocal space correlation coefficient for the work set (final PDB-REDO model)", "type": ["number", "null"] }, "CCWOLD": { "description": "The reciprocal space correlation coefficient for the work set (original)", "type": ["number", "null"] }, "COMMENT": { "description": "Free text comment", "type": ["string", "null"] }, "COMPLETED": { "description": "The completeness of the dataset", "type": ["number", "null"] }, "DATARESH": { "description": "High resolution cut-off from reflection data", "type": ["number", "null"] }, "DATARESL": { "description": "Low resolution cut-off from reflection data", "type": ["number", "null"] }, "DOTLS": { "description": "Was TLS refinement used by PDB-REDO?", "type": "boolean" }, "DYEAR": { "description": "Year of deposition", "type": ["number", "null"] }, "EXPTYP": { "description": "Type of experimental data that was used", "type": ["string", "null"] }, "FALSETWIN": { "description": "Indicates whether the twinning used by the depositors was considered suspicious", "type": "boolean" }, "FARMSZ": { "description": "Bond angle rmsZ (final PDB-REDO model)", "type": ["number", "null"] }, "FBCONF": { "description": "The final backbone conformation normality Z-score for the structure model from PDB-REDO", "type": ["number", "null"] }, "FBPGRMSZ": { "description": "Base pair gemometry rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FBPHBRMSZ": { "description": "Base pair hydrogen bond rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FBRMSZ": { "description": "Bond length rmsZ (final PDB-REDO model)", "type": ["number", "null"] }, "FBUCKLE": { "description": "Base pair buckling rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FBUMPS": { "description": "Number of bumps (final PDB-REDO model)", "type": ["number", "null"] }, "FCHI12": { "description": "The final Chi-1 Chi-2 rotamer Z-score for the structure model from PDB-REDO", "type": ["number", "null"] }, "FCLASH": { "description": "The final MolProbity clashscore for the structure model from PDB-REDO", "type": ["number", "null"] }, "FCONFAL": { "description": "Overall nucleic acid CONFAL score (final PDB-REDO model)", "type": ["number", "null"] }, "FDNRMSD": { "description": "Overall nucleic acid DNATCO rmsd (final PDB-REDO model)", "type": ["number", "null"] }, "FGFOLD": { "description": "Estimated, by FoldX, Gibbs function for folding (final PDB-REDO model)", "type": ["number", "null"] }, "FHALBS": { "description": "The mean halogen bond normality score (final PDB-REDO model)", "type": ["number", "null"] }, "FHBSAT": { "description": "The fraction of buried H-bond donors and acceptors with H-bonds (final PDB-REDO model)", "type": ["number", "null"] }, "FHBUNS": { "description": "Total number of unsatisfied hydrogen bond donors and acceptors (final PDB-REDO model)", "type": ["number", "null"] }, "FHRMSZ": { "description": "H-bond length rmsZ versus the final restraints (final PDB-REDO model)", "type": ["number", "null"] }, "FIUSED": { "description": "Was a FoldIt puzzle solution used as input model?", "type": "boolean" }, "FNHALB": { "description": "The number of detected halogen bonds (final PDB-REDO model)", "type": ["number", "null"] }, "FPROPEL": { "description": "Base pair propeller twisting rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FRCARB": { "description": "Fraction of carbohydrate residues with correct ring conformation (final PDB-REDO model)", "type": ["number", "null"] }, "FSCFCAL": { "description": "Free Fourier shell correlation (original)", "type": ["number", "null"] }, "FSCFFIN": { "description": "Free Fourier shell correlation (final PDB-REDO model)", "type": ["number", "null"] }, "FSCFTLS": { "description": "Free Fourier shell correlation (after restrained refinement)", "type": ["number", "null"] }, "FSCHI12": { "description": "Sigma value for the Chi-1 Chi-2 rotamer Z-score (final PDB-REDO model)", "type": ["number", "null"] }, "FSCWCAL": { "description": "Working Fourier shell correlation (original)", "type": ["number", "null"] }, "FSCWFIN": { "description": "Working Fourier shell correlation (final PDB-REDO model)", "type": ["number", "null"] }, "FSCWTLS": { "description": "Working Fourier shell correlation (after restrained refinement)", "type": ["number", "null"] }, "FSHEAR": { "description": "Base pair shearing rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FSTRETCH": { "description": "Base pair stretching rmsZ-score (final PDB-REDO model)", "type": ["number", "null"] }, "FSZRAMA": { "description": "Sigma value for the Ramachandran plot Z-score (final PDB-REDO model)", "type": ["number", "null"] }, "FWBMPS": { "description": "The squared VdW violation per 100 atoms (final PDB-REDO model)", "type": ["number", "null"] }, "FZCARB": { "description": "Normality Z-score for glycosidic linkages (final PDB-REDO model)", "type": ["number", "null"] }, "FZPAK1": { "description": "The final first generation packing Z-score for the structure model from PDB-REDO", "type": ["number", "null"] }, "FZPAK2": { "description": "The final second generation packing Z-score for the structure model from PDB-REDO", "type": ["number", "null"] }, "FZRAMA": { "description": "The final Ramachandran plot Z-score for the structure model from PDB-REDO", "type": ["number", "null"] }, "GAMMA": { "description": "Cell angle gamma", "type": ["number", "null"] }, "GOT_CARB": { "description": "Does the model contain carbohydrate (as branched polymer)?", "type": "boolean" }, "GOT_NUC": { "description": "Does the model contain nucleic acid?", "type": "boolean" }, "GOT_PROT": { "description": "Does the model contain protein?", "type": "boolean" }, "HBFLIP": { "description": "The number of his/asn/gln flips", "type": ["number", "null"] }, "IONPROBE": { "description": "Ion probe for solvent mask", "type": ["number", "null"] }, "ISTWIN": { "description": "Was the data treated as twinned?", "type": "boolean" }, "LEGACY": { "description": "Was the the model treated as a legacy structure model?", "type": "boolean" }, "LLFFIN": { "description": "The LLFREE value of the final refinement", "type": "number" }, "NARMSZ": { "description": "Bond angle rmsZ (after restrained refinement)", "type": ["number", "null"] }, "NBBFLIP": { "description": "The number of peptide flips made by pepflip", "type": ["number", "null"] }, "NBCONF": { "description": "The backbone conformation normality Z-score for the structure model after restrained refinement", "type": ["number", "null"] }, "NBPGRMSZ": { "description": "Base pair gemometry rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NBPHBRMSZ": { "description": "Base pair hydrogen bond rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NBRMSZ": { "description": "Bond length rmsZ (after restrained refinement)", "type": ["number", "null"] }, "NBUCKLE": { "description": "Base pair buckling rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NBUMPS": { "description": "Number of bumps (after restrained refinement)", "type": ["number", "null"] }, "NCHI12": { "description": "The Chi-1 Chi-2 rotamer Z-score for the structure model after restrained refinement", "type": ["number", "null"] }, "NCHIRFX": { "description": "The number of fixes to chiral centres made by SideAide", "type": ["number", "null"] }, "NCLASH": { "description": "The MolProbity clashscore for the structure model after restrained refinement", "type": ["number", "null"] }, "NCONFAL": { "description": "Overall nucleic acid CONFAL score (after restrained refinement)", "type": ["number", "null"] }, "NDNRMSD": { "description": "Overall nucleic acid DNATCO rmsd (after restrained refinement)", "type": ["number", "null"] }, "NDROTA": { "description": "The number of side chains for which the rotamer changed", "type": ["number", "null"] }, "NGFOLD": { "description": "Estimated, by FoldX, Gibbs function for folding (after restrained refinement)", "type": ["number", "null"] }, "NHALBS": { "description": "The mean halogen bond normality score (after restrained refinement)", "type": ["number", "null"] }, "NHBSAT": { "description": "The fraction of buried H-bond donors and acceptors with H-bonds (after restrained refinement)", "type": ["number", "null"] }, "NHBUNS": { "description": "Total number of unsatisfied hydrogen bond donors and acceptors (after restrained refinement)", "type": ["number", "null"] }, "NHRMSZ": { "description": "H-bond length rmsZ versus the final restraints (after restrained refinement)", "type": ["number", "null"] }, "NLOOPS": { "description": "The number of loops that were added", "type": ["number", "null"] }, "NMETALREST2": { "description": "The number of metal site restraints used in the final refinement", "type": ["number", "null"] }, "NNHALB": { "description": "The number of detected halogen bonds (after restrained refinement)", "type": ["number", "null"] }, "NNUCLEICREST": { "description": "Number of nucleic acid restraints", "type": ["number", "null"] }, "NOPDB": { "description": "Was the PDB file edited manually?", "type": "boolean" }, "NOSF": { "description": "Was the reflection file edited manually?", "type": "boolean" }, "NPROPEL": { "description": "Base pair propeller twisting rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NRCARB": { "description": "Fraction of carbohydrate residues with correct ring conformation (after restrained refinement)", "type": ["number", "null"] }, "NREFCNT": { "description": "Number of reflections", "type": ["number", "null"] }, "NSCBLT": { "description": "The number of side chains added by SideAide", "type": ["number", "null"] }, "NSCHI12": { "description": "Sigma value for the Chi-1 Chi-2 rotamer Z-score (after restrained refinement)", "type": ["number", "null"] }, "NSHEAR": { "description": "Base pair shearing rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NSTRETCH": { "description": "Base pair stretching rmsZ-score (after restrained refinement)", "type": ["number", "null"] }, "NSZRAMA": { "description": "Sigma value for the Ramachandran plot Z-score (after restrained refinement)", "type": ["number", "null"] }, "NTLS": { "description": "Number of different TLS group selctions tested", "type": ["number", "null"] }, "NTSTCNT": { "description": "Final number of test set reflections", "type": ["number", "null"] }, "NWATDEL": { "description": "The number of waters deleted by centrifuge", "type": ["number", "null"] }, "NWBMPS": { "description": "The squared VdW violation per 100 atoms (after restrained refinement)", "type": ["number", "null"] }, "NZCARB": { "description": "Normality Z-score for glycosidic linkages (after restrained refinement)", "type": ["number", "null"] }, "NZPAK1": { "description": "The first generation packing Z-score for the structure model after restrained refinement", "type": ["number", "null"] }, "NZPAK2": { "description": "The second generation packing Z-score for the structure model after restrained refinement", "type": ["number", "null"] }, "NZRAMA": { "description": "The Ramachandran plot Z-score for the structure model after restrained refinement", "type": ["number", "null"] }, "OARMSZ": { "description": "Bond angle rmsZ (original)", "type": ["number", "null"] }, "OBCONF": { "description": "The backbone conformation normality Z-score for the input structure model", "type": ["number", "null"] }, "OBPGRMSZ": { "description": "Base pair gemometry rmsZ-score (original)", "type": ["number", "null"] }, "OBPHBRMSZ": { "description": "Base pair hydrogen bond rmsZ-score (original)", "type": ["number", "null"] }, "OBRMSZ": { "description": "Bond length rmsZ (original)", "type": ["number", "null"] }, "OBUCKLE": { "description": "Base pair buckling rmsZ-score (original)", "type": ["number", "null"] }, "OBUMPS": { "description": "Number of bumps (original)", "type": ["number", "null"] }, "OCHI12": { "description": "The Chi-1 Chi-2 rotamer Z-score for the input structure model", "type": ["number", "null"] }, "OCLASH": { "description": "The MolProbity clashscore for the input structure model", "type": ["number", "null"] }, "OCONFAL": { "description": "Overall nucleic acid CONFAL score (original)", "type": ["number", "null"] }, "ODNRMSD": { "description": "Overall nucleic acid DNATCO rmsd (original)", "type": ["number", "null"] }, "OGFOLD": { "description": "Estimated, by FoldX, Gibbs function for folding (original)", "type": ["number", "null"] }, "OHALBS": { "description": "The mean halogen bond normality score (original)", "type": ["number", "null"] }, "OHBSAT": { "description": "The fraction of buried H-bond donors and acceptors with H-bonds (original)", "type": ["number", "null"] }, "OHBUNS": { "description": "Total number of unsatisfied hydrogen bond donors and acceptors (original)", "type": ["number", "null"] }, "OHRMSZ": { "description": "H-bond length rmsZ versus the final restraints (original)", "type": ["number", "null"] }, "ONHALB": { "description": "The number of detected halogen bonds (original)", "type": ["number", "null"] }, "OPROPEL": { "description": "Base pair propeller twisting rmsZ-score (original)", "type": ["number", "null"] }, "OPTTLSG": { "description": "Name of the optimal TLS group selection", "type": ["string", "null"] }, "ORCARB": { "description": "Fraction of carbohydrate residues with correct ring conformation (original)", "type": ["number", "null"] }, "ORITLS": { "description": "Was TLS refinement used in the origional refinement?", "type": "boolean" }, "OSCHI12": { "description": "Sigma value for the Chi-1 Chi-2 rotamer Z-score (original)", "type": ["number", "null"] }, "OSHEAR": { "description": "Base pair shearing rmsZ-score (original)", "type": ["number", "null"] }, "OSTRETCH": { "description": "Base pair stretching rmsZ-score (original)", "type": ["number", "null"] }, "OSZRAMA": { "description": "Sigma value for the Ramachandran plot Z-score (original)", "type": ["number", "null"] }, "OWBMPS": { "description": "The squared VdW violation per 100 atoms (original)", "type": ["number", "null"] }, "OZCARB": { "description": "Normality Z-score for glycosidic linkages (original)", "type": ["number", "null"] }, "OZPAK1": { "description": "The first generation (coarse) packing Z-score for the input structure model", "type": ["number", "null"] }, "OZPAK2": { "description": "The second generation (fine) packing Z-score for the input structure model", "type": ["number", "null"] }, "OZRAMA": { "description": "The Ramachandran plot Z-score for the input structure model", "type": ["number", "null"] }, "PBNET": { "description": "Bnet radiation damage score as percentile versus protein structures of similar resolution (lower is better)", "type": ["number", "null"] }, "PROG": { "description": "Original refinement program", "type": ["string", "null"] }, "RCAL": { "description": "The baseline R-factor calculated by Refmac", "type": ["number", "null"] }, "REFPATM": { "description": "Number of reflections per (non-hydrogen) atom", "type": ["number", "null"] }, "RESOLUTION": { "description": "Data resolution (from PDB header)", "type": ["number", "null"] }, "RESOTYPE": { "description": "The resolution category that defines the searchspace for restraints", "type": ["number", "null"] }, "RFACT": { "description": "The R-factor as extracted from the PDB header", "type": ["number", "null"] }, "RFCAL": { "description": "The baseline free R-factor calculated by Refmac", "type": ["number", "null"] }, "RFCALUNB": { "description": "The expected free R-factor for a converged, unbiased refinement", "type": ["number", "null"] }, "RFCALZ": { "description": "The free R-factor Z-score (positive values mean lower than expected free R-factor)", "type": ["number", "null"] }, "RFFIN": { "description": "The final free R-factor from PDB-REDO", "type": ["number", "null"] }, "RFFINUNB": { "description": "The expected final free R-factor from PDB-REDO", "type": ["number", "null"] }, "RFFINZ": { "description": "The final free R-factor Z-score from PDB-REDO", "type": ["number", "null"] }, "RFIN": { "description": "The final R-factor from PDB-REDO", "type": ["number", "null"] }, "RFREE": { "description": "The free R-factor as extracted from the PDB header", "type": ["number", "null"] }, "RFRRAT": { "description": "The expected ratio for R-free/R for a converged, unbiased refinement", "type": ["number", "null"] }, "RFTLS": { "description": "The free R-factor after restrained refinement", "type": ["number", "null"] }, "RFTLSUNB": { "description": "The expected free R-factor after restrained refinement", "type": ["number", "null"] }, "RFTLSZ": { "description": "The free R-factor Z-score after restrained refinement", "type": ["number", "null"] }, "RSCCB": { "description": "Number of residues with significantly improved real-space correlation coefficient", "type": ["number", "null"] }, "RSCCW": { "description": "Number of residues with significantly deteriorated real-space correlation coefficient", "type": ["number", "null"] }, "RSHRINK": { "description": "Shrinkage term for solvent mask", "type": ["number", "null"] }, "RSRB": { "description": "Number of residues with significantly improved real-space R-factor", "type": ["number", "null"] }, "RSRW": { "description": "Number of residues with significantly deteriorated real-space R-factor", "type": ["number", "null"] }, "RTLS": { "description": "The R-factor after restrained refinement", "type": ["number", "null"] }, "SIGRFCAL": { "description": "The value for sigma(R-free) based on Tickle et al. Acta Cryst (2000), D56, 442-450", "type": ["number", "null"] }, "SIGRFFIN": { "description": "The final value for sigma(R-free) from PDB-REDO", "type": ["number", "null"] }, "SIGRFTLS": { "description": "The value for sigma(R-free) after restrained refinement", "type": ["number", "null"] }, "SOLVD": { "description": "Density-based estimate of the solvent percentage (from the program RWCONTENTS)", "type": ["number", "null"] }, "SOLVENT": { "description": "Solvent model", "type": ["string", "null"] }, "SPACEGROUP": { "description": "The space group", "type": ["string", "null"] }, "SRFRRAT": { "description": "Sigma value for the expected R-free/R ratio", "type":["number", "null"] }, "STFLIP": { "description": "The number of asp/glu/phe/tyr/arg flips to standardise the ultimate chi-angle", "type": ["number", "null"] }, "TFBPGRMSZ": { "description": "Base pair gemometry percentile (final PDB-REDO model)", "type": ["number", "null"] }, "TFCHI12": { "description": "The Chi-1 Chi-2 rotamer Z-score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFCLASH": { "description": "The percentile of the MolProbity clashscore versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFCONFAL": { "description": "Overall nucleic acid CONFAL percentile (final PDB-REDO model)", "type": ["number", "null"] }, "TFHBSAT": { "description": "H-bond satisfaction fraction percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFWBMPS": { "description": "The weighted bump severity score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFZCARB": { "description": "The glycosidic linkage Z-score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFZPAK1": { "description": "The coarse packing Z-score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFZPAK2": { "description": "The second generation (fine) packing Z-score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TFZRAMA": { "description": "Ramachandran Z-score percentile versus the PDB (final PDB-REDO model)", "type": ["number", "null"] }, "TIME": { "description": "The date when the entry was made in YYYY-MM-DD", "type": "string", "format": "date" }, "TITLE": { "description": "The title of the input model", "type": ["string", "null"] }, "TLSBEST": { "description": "The optimal X-ray matrix weight for restrained refinement", "type": ["string", "null"] }, "TNCONFAL": { "description": "Overall nucleic acid CONFAL percentile (after restrained refinement)", "type": ["number", "null"] }, "TOBPGRMSZ": { "description": "Base pair gemometry percentile (original)", "type": ["number", "null"] }, "TOCHI12": { "description": "The Chi-1 Chi-2 rotamer Z-score percentile versus the PDB (original)", "type": ["number", "null"] }, "TOCLASH": { "description": "The percentile of the MolProbity clashscore versus the PDB (original)", "type": ["number", "null"] }, "TOCONFAL": { "description": "Overall nucleic acid CONFAL percentile (original)", "type": ["number", "null"] }, "TOHBSAT": { "description": "H-bond satisfaction fraction percentile versus the PDB (original)", "type": ["number", "null"] }, "TOWBMPS": { "description": "The weighted bump severity score percentile versus the PDB (original)", "type": ["number", "null"] }, "TOZCARB": { "description": "The glycosidic linkage Z-score percentile versus the PDB (original)", "type": ["number", "null"] }, "TOZPAK1": { "description": "The coarse packing Z-score percentile versus the PDB (original)", "type": ["number", "null"] }, "TOZPAK2": { "description": "The second generation (fine) packing Z-score percentile versus the PDB (original)", "type": ["number", "null"] }, "TOZRAMA": { "description": "Ramachandran Z-score percentile versus the PDB (original)", "type": ["number", "null"] }, "TSTCNT": { "description": "Number of reflections in original test set", "type": ["number", "null"] }, "TSTPRC": { "description": "Test set size (percentage)", "type": ["number", "null"] }, "URESO": { "description": "The resolution to which the experimental data is actually used", "type": ["number", "null"] }, "USIGMA": { "description": "Were the sigF/sigI data used?", "type": "boolean" }, "VDWPROBE": { "description": "VanderWaals probe for solvent mask", "type": ["number", "null"] }, "VERSION": { "description": "The version of PDB-REDO used to optimise the model", "type": ["number", "null"] }, "WAVELENGTH": { "description": "The wavelength used for calculating the atomic form factors (NA means the Refmac default, Cu-Kalpha is used)", "type": ["number", "null"] }, "ZCALERR": { "description": "Was the test set considered biased?", "type": "boolean" }, "ZCCF": { "description": "Z-score for the change in reciprocal space correlation coefficient for the test set", "type": ["number", "null"] }, "ZCCW": { "description": "Z-score for the change in reciprocal space correlation coefficient for the work set", "type": ["number", "null"] }, "ZRFRRATCAL": { "description": "Z-score for the R-free/R ratio (original)", "type": ["number", "null"] }, "ZRFRRATFIN": { "description": "Z-score for the R-free/R ratio (final PDB-REDO model)", "type": ["number", "null"] }, "ZRFRRATTLS": { "description": "Z-score for the R-free/R ratio (after restrained refinement)", "type": ["number", "null"] } }, "required": [ "AAXIS", "ALPHA", "BAVER", "BAXIS", "BBEST", "BETA", "BLTBEST", "BREFTYPE", "BWILS", "CAXIS", "CCFFIN", "CCFOLD", "CCWFIN", "CCWOLD", "COMPLETED", "DATARESH", "DATARESL", "DOTLS", "DYEAR", "EXPTYP", "FARMSZ", "FBCONF", "FBRMSZ", "FBUMPS", "FCHI12", "FGFOLD", "FHBSAT", "FHBUNS", "FWBMPS", "FZPAK1", "FZPAK2", "FZRAMA", "GAMMA", "HBFLIP", "IONPROBE", "ISTWIN", "LEGACY", "NARMSZ", "NBBFLIP", "NBCONF", "NBRMSZ", "NBUMPS", "NCHI12", "NCHIRFX", "NDROTA", "NGFOLD", "NHBSAT", "NHBUNS", "NREFCNT", "NSCBLT", "NTLS", "NTSTCNT", "NWATDEL", "NWBMPS", "NZPAK1", "NZPAK2", "NZRAMA", "OARMSZ", "OBCONF", "OBRMSZ", "OBUMPS", "OCHI12", "OGFOLD", "OHBSAT", "OHBUNS", "OPTTLSG", "ORITLS", "OWBMPS", "OZPAK1", "OZPAK2", "OZRAMA", "PROG", "RCAL", "REFPATM", "RESOLUTION", "RFACT", "RFCAL", "RFCALUNB", "RFCALZ", "RFFIN", "RFFINUNB", "RFFINZ", "RFIN", "RFREE", "RFRRAT", "RFTLS", "RFTLSUNB", "RFTLSZ", "RSCCB", "RSCCW", "RSHRINK", "RSRB", "RSRW", "RTLS", "SIGRFCAL", "SIGRFFIN", "SIGRFTLS", "SOLVD", "SOLVENT", "SPACEGROUP", "STFLIP", "TLSBEST", "TSTCNT", "TSTPRC", "URESO", "VDWPROBE", "VERSION", "WAVELENGTH", "ZCCF", "ZCCW" ], "title": "Properties" }, "RamaAngles":{ "type": "array", "properties": { "chains": { "description": "Properties of the protein backbone torsion angles", "type": "array", "items": { "$ref": "#/definitions/Chain" } }, "entity_id": { "description": "EntityID of the chain", "type": "string", "format": "integer" } }, "required": ["chains", "entity_id"], "title": "RamaAngles" }, "Chain": { "type": "object", "properties": { "asym_id": { "description": "asymID of the residue as reported in the mmCIF file", "type": "string" }, "auth_asym_id": { "description": "asymID of the residue as reported in the pdb file (as chainID", "type": "string" }, "models": { "description": "Models in the structure file", "type": "array", "items": { "$ref": "#/definitions/Models" } } }, "title": "Chain" }, "Models": { "type": "object", "properties": { "model_id": { "description": "Identifier of the model (equivalent of model_num)", "type": "integer" }, "residues": { "description": "Protein residues present in the model", "type": "array", "items": { "$ref": "#/definitions/Residue" } } }, "title": "Model" }, "Residue": { "type": "object", "properties": { "auth_seq_id": { "description": "SeqID of the residue", "type": "string", "format": "integer" }, "compound_id": { "description": "CompID of the residue", "type": "string" }, "orig": { "description": "Protein backbone torsion angles for original model", "$ref": "#/definitions/Angles" }, "redo": { "description": "Protein backbone torsion angles for PDB-REDO model", "$ref": "#/definitions/Angles" }, "seq_id": { "description": "SeqID of the residue as reported in the coordinate file", "type": "integer" }, "pdbx_PDB_ins_code": { "description": "PDB insertion code", "type": "string"} }, "title": "Residue" }, "Angles": { "type": "object", "properties": { "cis":{ "description": "Residue makes a cis-peptide bond, y (yes)", "type": "string" }, "psi": { "description": "Protein backbone torsion angle psi", "type": "number" }, "phi": { "description": "Protein backbone torsion angle phi", "type": "number" }, "rama": { "description": "Ramachandran region of the backbone torsion angle", "type": "string", "enum": ["Favored", "Allowed", "OUTLIER"] } }, "title": "Angles" } } }