Talk:Header of PDB file

== RESOLVED: first record line not always being first line beginning MODEL or ATOM ==

[Original discussion thread follows]

Currently the page says, "The header section is everything before the first record (line) beginning with MODEL or ATOM."<br>

However, this doesn't seem to hold in the case of `4dqo`.

The transition under discussion in 4dqo:

<pre>

CISPEP 3 TYR L 140 PRO L 141 0 1.32

CRYST1 81.054 207.561 87.617 90.00 90.00 90.00 C 2 2 21 8

ORIGX1 1.000000 0.000000 0.000000 0.00000

ORIGX2 0.000000 1.000000 0.000000 0.00000

ORIGX3 0.000000 0.000000 1.000000 0.00000

SCALE1 0.012337 0.000000 0.000000 0.00000

SCALE2 0.000000 0.004818 0.000000 0.00000

SCALE3 0.000000 0.000000 0.011413 0.00000

HETATM 1 N PCA H 1 44.170 -71.086 5.548 1.00 97.78 N

ANISOU 1 N PCA H 1 10580 13233 13340 2173 -2005 1071 N

HETATM 2 CA PCA H 1 44.225 -69.663 5.234 1.00 89.46 C

ANISOU 2 CA PCA H 1 9354 12326 12309 1894 -2018 1072 C

HETATM 3 CB PCA H 1 45.463 -69.346 4.405 1.00 98.69 C

ANISOU 3 CB PCA H 1 10039 13689 13769 1971 -1880 1197 C

HETATM 4 CG PCA H 1 45.903 -70.666 3.805 1.00107.40 C

ANISOU 4 CG PCA H 1 11077 14738 14994 2346 -1635 1206 C

HETATM 5 CD PCA H 1 45.177 -71.668 4.659 1.00109.20 C

ANISOU 5 CD PCA H 1 11683 14759 15048 2454 -1782 1160 C

HETATM 6 OE PCA H 1 45.443 -72.868 4.613 1.00118.27 O

ANISOU 6 OE PCA H 1 12892 15781 16265 2715 -1696 1171 O

HETATM 7 C PCA H 1 42.988 -69.278 4.442 1.00 75.35 C

ANISOU 7 C PCA H 1 7847 10483 10298 1784 -1737 854 C

HETATM 8 O PCA H 1 43.060 -68.512 3.484 1.00 74.93 O

ANISOU 8 O PCA H 1 7620 10553 10298 1710 -1543 836 O

HETATM 9 HA PCA H 1 44.257 -69.149 6.067 1.00107.35 H

HETATM 10 HB2 PCA H 1 45.249 -68.686 3.713 1.00118.43 H

HETATM 11 HB3 PCA H 1 46.170 -68.982 4.978 1.00118.43 H

HETATM 12 HG2 PCA H 1 45.652 -70.726 2.859 1.00128.89 H

HETATM 13 HG3 PCA H 1 46.872 -70.781 3.894 1.00128.89 H

ATOM 14 N GLU H 2 41.849 -69.824 4.855 1.00 66.07 N

ANISOU 14 N GLU H 2 7099 9123 8881 1769 -1722 709 N

</pre>

Should there at least be a footnote that there are some other possibilities?<br>

Or add qualifier of `Typically,`? <br>

Or change to after the `CRYST1`/`ORIGX`/`SCALE` section?<br>

[[User:Wayne Decatur|Wayne Decatur]] 17:24, 23 January 2025 (UTC)

<strong>Resolved:</strong> After this was posted, the article was edited to include that `HETATM` can signal the start of coordinate record section.