Hi Tsjerk,
I am still wondering about how the numbering is done.
Given a PDB file looking like this (some random molecule):
HETATM1 C LIG 1 -4.242 2.555 -0.814 1.00
0.00 C
HETATM2 C LIG 1 -2.736 2.361 -0.665 1.00
0.00 C
HETATM3
Hey Martin,
rank? I didn't know that one :p Checking your structure, it seems to me that:
ID is the numbering as in the PDB file
rank is a numbering from 1 to N, following the order of atoms in the PDB file
index is an internal index to an array that contains the atoms, sorted
by element
The ind
ID is the >>external-index-number<<, which is parsed from columns 7-11
of the PDB file (Atom serial number).
Try pymol command:
select id 110
RANK is the order of the atoms as they are listed in the PDB file
(0-based). Therefore, the nitrogen is at rank 11 (line 12).
Try pymol command:
select ra
Thanks Hongbo Zhu. Great summary of the topic.
Rank rules.
Martin
On 01.11.10 11:57, Hongbo Zhu wrote:
> ID is the>>external-index-number<<, which is parsed from columns 7-11
> of the PDB file (Atom serial number).
> Try pymol command:
> select id 110
>
> RANK is the order of the atoms as they a
