Volume 2 Chapter 10 Search Menu REFRESH

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*RESFORMULA

Function

*RESFORMULA is used to test for a specified number of atoms of a particular element or group of elements in a single residue.

Remarks

The syntax of this test is *RESF EL .LO. n or *RESF EL a b

where

EL
is the element symbol or group element symbol
LO
is a logical operator
n
is the number of atoms
a b
are the minimum and maximum number of atoms in the range

*RESFORMULA is analogous to *SUMFORMULA but operates on the formula of a single residue rather than on the sum formula.

Basic QUEST Procedure

Ex.1

T1 *RESF FE .GT. 4

This will register hits for all entries where a single residue contains more than 4 iron atoms.

Ex.2

T1 *RESF 7A .GT. 4

This will register hits for all entries where a single residue contains more than 4 atoms of group 7A elements (halogens).

Ex.3

T1 *RESF Os 6-8

This will register hits for all entries where a single residue contains 6 or 7 or 8 osmium atoms.

Graphics QUEST3D Procedure

To use this search facility in Graphics QUEST3D you must use the COMMAND command.

Ex.

Related Bit Screens

*RESFORMULA automatically sets the appropriate query screens for the relevant elements (bit screens 1-31 in Appendix 1).

Related Keywords

*NRESIDUES, *MAXATOMICNO, *ELEMENT, *SUMFORMULA, *RESIDUE, *FORMULA

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Volume 2 Chapter 10 Search Menu *RESIDUE.