The data type SymOP is used to succinctly describe crystallographic symmetry operations that may be performed on ATOM/HETATM coordinates. Symmetry operators applicable to a given entry are presented in REMARK 290. Each operator is assigned a serial number. The SymOP is a number of up to six (6) digits that indicates the serial number of the symmetry operator and the cell translations along the x, y, and z axes.
The SymOP data type is of the form nnnMMM where 'n' is the serial number of the symmetry operator, and 'MMM' is the concatenated cell translations along x, y, z with respect to the base number 555. Symmetry operators listed in REMARK 290 operate on orthogonal crystallographic coordinates that appear in the entry..
The FORTRAN I3 I3 format statement can be used to interpret nnnMMM.
As an example, the SymOP 2456 indicates that the second symmetry operation as listed in REMARK 290 is applied with translation of -1 on x, and +1 on z. A program will be made available shortly that converts SymOP data into transformations that operate in the coordinate frame used in the entry.
The SymOP data type is used in SSBOND, LINK, HYDBND, SLTBRG and REMARKs.
Template
1 2 3 4 5 6 7 1234567890123456789012345678901234567890123456789012345678901234567890 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 1/2-X,-Y,1/2+Z REMARK 290 3555 -X,1/2+Y,1/2-Z REMARK 290 4555 1/2+X,1/2-Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 36.30027 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 59.50256 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 46.45545 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 59.50256 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 36.30027 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 46.45545 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL