The CARD file format is the standard means in CHARMM for providing a human readable and writable coordinate file. The format is as follows:
TITLE (a line starting with "*") NATOM (I5) ATOMNO RESNO RES TYPE X Y Z SEGID RESID Weighting I5 I5 1X A4 1X A4 F10.5 F10.5 F10.5 1X A4 1X A4 F10.5
The TITLE is a title for the coordinates,
Next comes the number of coordinates. If this number is zero or too large, the entire file will be read.
Finally, there is one line for each coordinate. ATOMNO gives the number of the atom in the file. It is ignored on reading. RESNO gives the residue number of the atom. It must be specified relative to the first residue in the PSF. The OFFSet option should be specified if one wishes to read coordinates into other positions.
It should also be remembered that for card images, residues are identified by RESIDUE NUMBER. This number can be modified by using the OFFSet feature, which allows coordinates to be read from a different PSF. Both positive and negative values are allowed. The RESId option will cause the residue number field to be ignored and map atoms from SEGID and RESID labels instead.
RES gives the residue type of the atom. RES is checked against the residue type in the PSF for consistency. TYPE gives the IUPAC name of the atom. The coordinates of an atom within a residue need not be specified in any particular order. A search is made within each residue in the PSF for an atom whose IUPAC name is given in the coordinate file.
The RESId option overrides the residue number and fills coordinates based on the SEGID and RESID identifiers in the coordinate file.
* MINIMIZED COORDINATES FOR NEW HAPT (+HYDRO) WITH CHANGED NBONDS PARAM * DATE: 5/ 2/89 9:36: 3 CREATED BY USER: leif * 27 1 1 OXAZ C1 0.74545 1.32903 -0.11231 OXAZ 1 0.00000 2 1 OXAZ C2 -0.64926 1.28346 -0.04740 OXAZ 1 0.00000 3 1 OXAZ C3 -1.30523 0.05117 0.00874 OXAZ 1 0.00000 4 1 OXAZ C4 -0.56931 -1.13825 0.00015 OXAZ 1 0.00000 5 1 OXAZ C5 0.82612 -1.08911 -0.06487 OXAZ 1 0.00000 6 1 OXAZ C6 1.48348 0.14283 -0.12106 OXAZ 1 0.00000 7 1 OXAZ C7 -1.24088 -2.42037 0.05806 OXAZ 1 0.00000 8 1 OXAZ C8 -1.93473 -4.54946 0.13490 OXAZ 1 0.00000 9 1 OXAZ C9 -3.12275 -3.64818 0.17032 OXAZ 1 0.00000 10 1 OXAZ O10 -2.57445 -2.44388 0.11971 OXAZ 1 0.00000 11 1 OXAZ N11 -0.78409 -3.68146 0.06378 OXAZ 1 0.00000 12 1 OXAZ O12 -4.32004 -3.92503 0.23108 OXAZ 1 0.00000 13 1 OXAZ C13 -2.04383 -5.88468 0.16814 OXAZ 1 0.00000 14 1 OXAZ C14 -1.24454 -8.06631 0.17764 OXAZ 1 0.00000 15 1 OXAZ C15 0.05231 -8.89906 0.13576 OXAZ 1 0.00000 16 1 OXAZ O16 -0.91876 -6.66343 0.13302 OXAZ 1 0.00000 17 1 OXAZ H17 1.25297 2.28231 -0.15574 OXAZ 1 0.00000 18 1 OXAZ H18 -1.22177 2.20013 -0.04053 OXAZ 1 0.00000 19 1 OXAZ H19 -2.38436 0.00998 0.05909 OXAZ 1 0.00000 20 1 OXAZ H20 1.39521 -2.00810 -0.07153 OXAZ 1 0.00000 21 1 OXAZ H21 2.56254 0.17885 -0.17130 OXAZ 1 0.00000 22 1 OXAZ H22 -3.03327 -6.34232 0.22321 OXAZ 1 0.00000 23 1 OXAZ H23 -1.86754 -8.32376 -0.67923 OXAZ 1 0.00000 24 1 OXAZ H24 -1.78600 -8.28615 1.09803 OXAZ 1 0.00000 25 1 OXAZ H25 -0.19625 -9.95972 0.16740 OXAZ 1 0.00000 26 1 OXAZ H26 0.67508 -8.64671 0.99402 OXAZ 1 0.00000 27 1 OXAZ H27 0.59561 -8.68111 -0.78372 OXAZ 1 0.00000