
ANISOANL (CCP4: Supported Program)NAMEanisoanl  analyses of anisotropic displacement parameters
SYNOPSISanisoanl xyzin input.pdb tlsin input.tls xyzout output.pdb tlsout output.tls psout out.ps[Keyworded input file]
DESCRIPTIONThe program analyses model anisotropic U values supplied on ANISOU records in the input PDB file (XYZIN). These may originate for example from a full anisotropic refinement by REFMAC for atomic resolution data. Plots of average equivalent isotropic B values, anisotropy, and radial and tangential projections against residue are produced.Using rigid groups defined in TLSIN, it can fit TLS values to the observed U values. These are output in TLSOUT, and residual U values are output in XYZOUT. The socalled L2 norm is used as the residual for fitting U's calculated from TLS tensors to the observed Us obtained from refinement. The program can also analyse the input anisotropic U values in terms of Rosenfield's rigidbody postulate. Output plots give an indication of whether groups of atoms (as defined in TLSIN) have U values conforming to rigidbodylike displacements. A postscript plot is also produced which may hint at possible rigid groups. The plots against residue may be useful for visualising U values obtained from the program TLSANL. However, the rigid group analysis is less useful, since in this case the U values will have been obtained from a rigid group description in the first place. INPUT AND OUTPUT FILESXYZINInput coordinates with anisotropic U values held in standard ANISOU records. The elements of U are assumed to appear as integers representing 10000*Uij in orthogonal coordinates, and in the order U11, U22, U23, U12, U13, U23.TLSINRigid group definitions for TLS groups. The format of the TLS file is as given in the RESTRAIN documentation, with the following addition. The RANGE record can include the subkeyword FIT or APPLY. Atoms included in the FIT range are used both for fitting the TLS values, and in calculating residual U's for XYZOUT. Atoms in APPLY are used only for the latter. Thus, one may want to use only main chain atoms for fitting TLS values, but then apply these TLS values to all atoms in the molecule. Only TLS and RANGE records are required, to define the chosen TLS groups.XYZOUTOutput coordinates and residual anisotropic U values.TLSOUTFitted TLS tensors for groups defined in TLSIN. This file can be input to TLSANL for further analysis. Note that TLSOUT contains a REFMAC record to flag that the file contains tensor elements in the order used in REFMAC, rather than the order used by RESTRAIN.PSOUTPostscript plot of "delta" values between all selected pairs of atoms. Light shading implies low "delta" value, consistent with the atoms belonging to the same quasirigid group. Dark shading means the atoms are unlikely to belong to the same quasirigid group. See RIGIDBODY keyword.
KEYWORDED INPUTTITLE <title>Title for the job.FITTLS [OFF]Fit TLS parameters to individual anisotropic U values (default). If OFF specified then don't. If TLS parameters are to be fitted, then the input file TLSIN should be given.TLSCYCLES <tlsc>Number of cycles of TLS fitting. With current residual, should converge in first cycle! Default is 2 cycles.RIGIDBODY [OFF]Assess Rosenfield's rigidbody postulate (default). If OFF specified then don't. The rigidbody postulate states that for two atoms belonging to the same rigidbody (not necessarily bonded), the projections of the anisotropic displacement parameters along the interatomic vector should be equal. In practice, we expect the difference between the projections to be smaller for atoms belonging to the same quasirigid body, and larger for atoms belonging to different quasirigid bodies.For all pairs of atoms, the absolute difference in the projection (the "delta" value) is calculated, and all such differences are binned (see the keyword DUBINS). These "delta" values are displayed graphically in a postscript plot (file PSOUT, default anisoanl.ps). Light shading implies low "delta" value, consistent with the atoms belonging to the same quasirigid group. Dark shading means the atoms are unlikely to belong to the same quasirigid group. Atom selection can be done with the file TLSIN  only atoms specified in this file are used in the calculation. For example, clearer results may be obtained if only CA atoms are used. See Tom Schneider's article for an example of this kind of plot. The distribution of "delta" values is included in the log output (see keywords DUBINS and DURANGE). Possible quasirigid bodies should be defined using the TLSIN file (see example below). The distribution is plotted for all pairs of atoms within each quasirigid body, and a final plot gives the distribution for pairs of atoms from different groups. If the choice of rigid bodies is good, the differences should be significantly smaller within groups than between them. A subset of atoms can be chosen using the atom selection field in TLSIN (e.g. "CA" may be useful for large rigid groups). DUBINS <dist_bins> <ps_bins>Specify the number of bins for the RIGIDBODY plots. <dist_bins> refers to the distribution plot, and <ps_bins> to the postscript plot. Defaults are 30 and 10 (maximum is 100).DURANGE <range>Specify the range of values covered by the RIGIDBODY plot. Default is 0.3.PLOT [OFF]Produce plots of equivalent isotropic U values, anisotropy, and projections of U (default). If OFF specified then don't. See below for a description of the plots produced.MAINCHAINUse main chain atoms only in producing plots. Default is to use all atoms.VERBOSEProduces extra output.ENDTerminate input.
PROGRAM OUTPUTFITTLS optionFor each cycle of fitting, the residual, the R value and the Goodness of Fit are printed. The R value is sqrt(sum deltaU**2 / sum Uobs**2), and the Goodness of Fit is 1000 * sqrt(sum deltaU**2 / (num observables  num parameters)) (the factor of 1000 is one over a typical sigmaU). These values are given for (i) atoms used in fitting (FIT), (ii) atoms included in TLS group but not used for fitting (APPLY).PLOT optionThe PLOT option displays graphs of the following quantities:
EXAMPLESRunnable exampleanisoanl.examExample 1Example of fitting TLS groups, and plotting anisotropy etc.anisoanl xyzin holo_adh.pdb tlsin holo_adh.tls \ xyzout holo_resid.pdb tlsout holo_out.tls <<eof FITTLS RIGIDBODY OFF PLOT MAINCHAIN END eof
Example 2Example of the RIGIDBODY analysis:anisoanl xyzin 1exr.pdb tlsin 1exr.tls <<EOF FITTLS OFF RIGIDBODY DUBINS 8 10 DURANGE 0.2 PLOT OFF END EOFwhere the rigid groups are defined in 1exr.tls as: REFMAC TLS Chain A RANGE 'A 16.' 'A 16.' CG CD1 CD2 CE1 CE2 CZ TLS Chain A RANGE 'A 19.' 'A 19.' CG CD1 CD2 CE1 CE2 CZThe two rigid groups are two PHE side chains. This example gives a clear indication of the two phenyl groups acting as rigidbodies. Similar results can be obtained for domainsize quasirigid bodies, though never as clearcut. In this case, the postscript plot is unhelpful  it is more helpful for looking at larger groups of atoms. SEE ALSOtlsanl  analysis of TLS parametersRASTEP (Raster3D Thermal Ellipsoid Program)  plotting of thermal ellipsoids. REFERENCES
AUTHORSMartyn Winn (m.d.winn@ccp4.ac.uk) 