Talk:Header of PDB file

From Proteopedia

Revision as of 17:24, 23 January 2025

first record line not always being first line beginning MODEL or ATOM.

Currently the page says, "The header section is everything before the first record (line) beginning with MODEL or ATOM." However, this doesn't seem to hold in the case of `4dqo`.

The transition under discussion in 4dqo:

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  

Should there at least be a footnote that there are some other possibilities?
Or add qualifier of `Typically,`?
Or change to after the `CRYST1`/`ORIGX`/`SCALE` section? Wayne Decatur 17:24, 23 January 2025 (UTC)