|
IDN
|
Description
|
| 1-3 |
x, y, z parameters in fractions of unit
cell |
| 4 |
individual isotropic thermal parameter
U |
| 5-10 |
anisotropic thermal parameters U11, U22,
U33, U12, U13, U23 |
| 11 |
population parameter |
| 12 |
anomalous population parameter |
| 13 |
neutron scattering factor |
| 14 |
atom label (24 characters) |
| 15 |
residue code (4 characters) |
| |
char 1: remoteness indicator |
| |
char 2: branch designator |
| |
char 3: sub-branch designator |
| |
char 4: alternate location indicator |
| 16 |
sequence code (4 characters) |
| |
chars 1-3: least significant digits of
residue sequence number |
| |
char 4: residue code |
| 17 |
data set number |
| 18 |
chain code (4 characters) |
| |
chars 1-3: chain identifier |
| |
char 4: most significant digit of residue
sequence number |
| 19 |
residue name (4 characters) |
| 20 |
atom serial number for Protein Data
Bank |
| 21 |
atom multiplicity for atoms in special
positions |
| 22 |
scattering factor pointer as a packet
sequence number of
scat |
| 23 |
thermal displacement parameter type
(0=overall;1=iso; 2=aniso) |
| 24 |
atom-group key for group refinements |
| 25 |
model-refinement key for refining different
model |
| 26 |
number of valence electrons - added in
MAPXCH |
| 50 |
specified coordinates flag (0=no; 1=
geometry fixed; 2=dummy) |
| 51 |
atom label of attached atom (for geometry
fixed hydrogen sites) |
| 52 |
number of attached hydrogen atoms
not present in
atom record |
| 55 |
refinement restrictions associated with this
site (8 characters). |
| |
String may be made up of the following
flags: |
| |
Sspecial position constraint |
| |
Grigid group refinement |
| |
Rriding atom site attached to non-riding
atom site |
| |
Ddistance or angle restraint |
| |
Tthermal displacement constraint |
| |
UUiso
or Uij restraint due to rigid body |
| |
Ppartial occupancy restraint |
| 56 |
special information about this site (40
characters) |
| 57 |
description of constraints to site
parameters (40 characters) |
| 58 |
description of restraints to site parameters
(40 characters) |
| 61-70 |
C111,C112,C122,C113,C123,C133,C222,C223,C233,C333,from
Valray/MAPXCH |
| 71-70 |
D1111,D1112,D1122,D1113,D1123,D1133,D1222,D1223,D1233,D1333,D2222,D2223,D2233,D2333,D3333 |
| 101-103 |
sigma x, sigma y, sigma z |
| 104 |
sigma Uiso |
| 105-110 |
sigma of U11, U22, U33, U12, U13,
U23 |
| 111 |
sigma of population parameter |
| 112 |
sigma of anomolous population
parameter |
| 113 |
sigma of neutron scattering |
| 161-170 |
sigma on
C111,C112,C122,C113,C123,C133,C222,C223,C233,C333
from Valray/MAPXCH |
| 171-170 |
D1111,D1112,D1122,D1113,D1123,D1133,D1222,D1223,D1233,D1333,D2222,D2223,D2233,D2333,D3333 |
| 210 |
atom number in dictionary
dict |
| 212 |
pointer to atom number in
atom of the back chain |
| 213 |
pointer to atom number in
atom of the furthest forward
chain |
| 214 |
mobility indicator |
| 215 |
KEY for group/non-group/slave |
| 300 |
6-char code for geometric constraint (same
as CALCAT) |
| 301 |
Bond distance to parent atom site |
| 302 |
Alpha 1 |
| 303 |
Alpha 2 |
| 310 |
24-char label of sites used in the geometric
constraint |
| 311 |
Encoded symop/translation (if not 1
555) |
| 312-317 |
as for 310 and 311 for three additional site
specifiers |
| 320-323 |
24-char label of sites in the same rigid
group (eg. methyl) |
| 401 |
electron population of core (from
Valray) |
| 402 |
electron population of
pseudo-core/pseudo-valence shell (from
Valray) |
| 403 |
electron population of valence shell
monopole (from Valray) |
| 404 |
no idea. but it looks important |
| 405 |
\kappa0 radial expansion coefficient for
monopole |
| 406 |
\alpha0 radial exponent for monopole |
| 407 |
\alpha1 radial coefficient for
dipole |
| 408 |
\kappa1 expansion coefficient for
dipole |
| ... |
etc. |
| 501-503 |
multipole coefficients Y11,Y1-1,Y10 |
| 504-508 |
multipole coefficients
Y22,Y2-2,Y21,Y2-1,Y20 |
| 509-515 |
multipole coefficients
Y33,Y3-3,Y32,Y3-2,Y31,Y3-1,Y30 |
| ... |
etc. |
