[BioRuby] Bug in writing PDB ATOM

Yen-Ju Chen yjchenx at gmail.com
Thu Feb 8 22:54:09 UTC 2007


In bio/db/pdb/pdb.rb line 1019,
the ATOM entry is written as:

          sprintf("%-6s%5d %-4s%-1s%3s %-1s%4d%-1s

It results an ATOM entry as:
ATOM     61 OD1  ASN A   8     102.025  27.929 144.984  1.00 88.56           O

But the right ATOM entry should be
ATOM     61  OD1 ASN A   8     102.025  27.929 144.984  1.00 88.56           O

Note there are 2 spaces after '61' and one space before 'ASN'
I change this line to:

          sprintf("%-6s%5d  %-3s%-1s%3s %-1s%4d%-1s

and it works fine now.
But I am new to Ruby and not familiar with the format yet.

Yen-Ju



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