File: build_resi_auto.txt

BUILD_RESI_AUTO

Last: modified: 30-mar-2007

The "BUILD_RESI_AUTO" fixes distrorted geometries (returns them to idela values) and fits fragemts of structure to electron density considering also some energy constrainst.

Positions of atoms of the "active" selection are modified.

FIX_PEPT

Sets all peptide bonds of selected atoms to trans by fixing bond length, angles and planarity.

FIT_PEPT

Fits peptide bonds of selected atoms to active electron density map considering also nonbonding interactions with CB atoms and secondary structure.

FLIP_PEP

Flips peptide bonds of selected atoms for 180 degrees.

EXT_SIDE

Sets geometry of side chains of selected atoms to all extended (trans).

FIX_SIDE

Sets geometry of side chains of selected atoms to closes rotamer as guessed from the dihedral angles.

RIG_SIDE

Fits fragments of residues of selected atoms to active electron density map as rigid bodies.

FIT_SIDE

Fits geometry of side chains of selected atoms to active electron density map considering also nonbonding interactions.

TRC_SIDE

Traces the side chains of selected residues by identifying residue with the best fit. It does not use any sequence information - only the restrainst of the active density map.

TRC_SIDE finds overalps and can close disulfides.

FIT_AUTO

Combines almost all above auto fitting features as well as density fitting under a single click.