Input format: PQR

The 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.

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