Not easily. It can be done in case you want to compare the same (or very similar) molecules (e.g. ligands) in two different structures, for example, to compare a ligand before, LEO, and after refinement, TEST, proceed as follows:
O > s_a_o qa.pdb leo ;;;;; O > s_a_o qb.pdb test ;;;;;
now edit the files so that they only contain corresponding atoms; call ALL atoms " CA " and give each atom its own residue number (here: a200, a201, ..., a210). Then:
O > s_a_i qa.pdb qa O > s_a_i qb.pdb qb O > lsq_expl Lsq > Least squares match by explicit definition of atoms. Lsq > Given 2 molecules A, B the transformation rotates B onto A Lsq > What is the name of A (the not rotated molecule)? qa Lsq > What is the name of B (the rotated molecule)? qb Lsq > Now define what atoms in A [=QA] are to be matched to B [=QB] Lsq > Define atoms from QA (the not rotated molecule): a200 a210 Lsq > Define atoms from QB (the rotated molecule): a200 Lsq > Define atoms from QA (the not rotated molecule): Lsq > The 11 atoms have an r.m.s. fit of 0.659 Lsq > xyz(1) = 0.9995*x+ -0.0197*y+ 0.0249*z+ -0.0576 Lsq > xyz(2) = 0.0183*x+ 0.9984*y+ 0.0535*z+ -2.3668 Lsq > xyz(3) = -0.0260*x+ -0.0530*y+ 0.9983*z+ 3.0084 Lsq > The transformation can be stored in O. Lsq > A blank is taken to mean do not store anything Lsq > The transformation will be stored in .LSQ_RT_qab O > db_ki qa_* db_ki qb_* Heap> Deleted QA_ATOM_XYZ Heap> Deleted QA_ATOM_B
Now you can apply the transformation .LSQ_RT_qab to an object or a molecule.
Note added on 931202: a less cumbersome way to do this is to use LSQMAN (part of the DEJAVU package) where you can define the atoms to use in the fit yourself.