Input format: PQRThe PQR format is similar to the PDB format. After the x, y, and z coordinates, charge and radius fields are added. We require precise placement of the various fields in the columns of each line. The total lenght of each line should be 80. Below is a portion of a properly formatted PQR file (a line of digits at the top is for marking columns only, not part of the PQR file): 1234567890123456789012345678901234567890123456789012345678901234567890 ATOM 1 N VAL 1 16.783 48.812 26.447 0.0577 1.550 ATOM 2 H1 VAL 1 15.848 48.422 26.463 0.2272 1.200 ATOM 3 H2 VAL 1 16.734 49.803 26.251 0.2272 1.200 ATOM 4 H3 VAL 1 17.195 48.663 27.359 0.2272 1.200 ATOM 5 CA VAL 1 17.591 48.101 25.416 -0.0054 1.700 ATOM 6 HA VAL 1 17.960 48.829 24.695 0.1093 1.200 ATOM 7 CB VAL 1 18.813 47.329 25.940 0.3196 1.700 ATOM 8 HB VAL 1 18.465 46.574 26.645 -0.0221 1.200 ATOM 9 CG1 VAL 1 19.512 46.623 24.799 -0.3129 1.700 ATOM 10 1HG1 VAL 1 19.843 47.338 24.044 0.0735 1.200 ATOM 11 2HG1 VAL 1 20.388 46.091 25.175 0.0735 1.200 ATOM 12 3HG1 VAL 1 18.865 45.876 24.338 0.0735 1.200 ATOM 13 CG2 VAL 1 19.838 48.188 26.670 -0.3129 1.700 ATOM 14 1HG2 VAL 1 19.396 48.661 27.546 0.0735 1.200 ATOM 15 2HG2 VAL 1 20.665 47.562 27.010 0.0735 1.200 ATOM 16 3HG2 VAL 1 20.238 48.953 26.002 0.0735 1.200 ATOM 17 C VAL 1 16.643 47.160 24.676 0.6163 1.700 ATOM 18 O VAL 1 16.213 46.129 25.220 -0.5722 1.520 ATOM 19 N ILE 2 16.327 47.509 23.466 -0.4157 1.550 ATOM 20 H ILE 2 16.741 48.305 22.995 0.2719 1.200 The fields in each line are: record type, atom number, atom name, residue name, chain ID (blank here), residue number, x, y, and z coordinates, charge, and radius. |
We recommend the Bondi's radii (A. Bondi. J. Phys. Chem., 1964, 68, 441) as the choice for atomic radii.
The values are:
Atom | Radius (Å) |
---|---|
Hydrogen | 1.20 |
Carbon | 1.70 |
Nitrogen | 1.55 |
Oxygen | 1.52 |
Phosphorus | 1.80 |
Sulfur | 1.80 |