Thanks Elaine and Eric, for your quick replies and clarification.
Nevertheless, the "element column override" (s. below) doesn't work for me, regardless of where in the element record I place a single-character element symbol (neither placing it in column 77 nor in 78).

Best regards,
Christian


Eric Pettersen wrote:

To supplement what Elaine said, without the column-positioning of the atom name it would be impossible to distinguish a carbon alpha (CA) from a calcium (CA).  Though if you provide the element symbol in columns 77-78 then the atom name will be ignored for determining the element.

--Eric