Splitting PDB File into Chains and Ligands Without using Tools
Protein Data Bank (PDB) file format is a representation of a three-dimensional (3D) structure of the protein and ligand data extracted by interpreting the experimental result of high-energy electromagnetic radiation (X-ray) or Nuclear Magnetic Resonance (NMR) through the computational method. The standard PDB file format was created by RCSB during the 1970s for parsing through software. The atomic coordinate entries of protein are represented by ATOM & TER fields, and ligand by HETATM field (given in the table below). Record Type Columns Description ATOM 1 - 4 "ATOM" 7 - 11 Atom serial number 13 - 16 Atom name 17 Alternate location indicator 18 - 20 Residue name 22 Chain identifier 23 - 26 Residue sequence number 27 Code for insertions of residues 31 - 38 X orthogonal Å coordinate 39 - 46 Y orthogonal Å coordinate 47 - 54 Z orthogonal Å coordinate 55 - 60 Occupancy 61 - 66 Temperature factor 73 - 76 Segment identifier 77 - 78 Element symbo...