Packet Size - Variable
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 ofscat |
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: | |
S special position constraint | |
G rigid group refinement | |
R riding atom site attached to non-riding atom site | |
D distance or angle restraint | |
T thermal displacement constraint | |
U Uiso or Uij restraint due to rigid body | |
P partial 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) |
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 |
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) |