% \iffalse % % texshade.dtx % Docstrip archive, to extract documentation run twice through % LaTeX. % To successfully extract the documentation it is necessary to % first run the file `texshade.ins' through LaTeX. This produces % the needed style file `texshade.sty' and the parameter file % `texshade.def' as well as several example files. See the file % `texshade.txt' for further information! % % % Copyright (C) 1999-2008 Eric Beitz % See the file texshade.txt % % \fi % % \changes{1.0}{1999-5-12}{First release} % \changes{1.1}{1999-5-26}{% % Corrections: `emphregion' is not extending to the next % alignment any more; % `namecolor' & `numbercolor' are now correctly % reordered; % sequence gaps at the beginning or the end are % now treated correctly, i.e. no symbols are shown. % Introduction: `seqlength' % `gapcolors' % `rulersteps' % `hideresidues' % `showresidues' % `fingerprint'.} % \changes{1.2}{1999-6-12}{% % Corrections: functional shading error in funcgroup no. 8. % Introduction: `includeDSSP' % `includeSTRIDE' % `includePHDsec' % `includePHDtopo' % `appearance' % `numcount' % `alphacount' % `Alphacount' % `showonDSSP' % `hideonDSSP' % `showonSTRIDE' % `hideonSTRIDE' % `showonPHDsec' % `hideonPHDsec' % `showonPHDtopo' % `hideonPHDtopo'.} % \changes{1.2a}{1999-6-24}{% % Corrections: `namecolor' & `numbercolor' are now really % correctly reordered; % in sequence names ( and ) are now allowed; % option `case' in `funcshadingstyle' works now.} % \changes{1.3}{2000-3-3}{% % Corrections: features in the ttop row do not produce line % scrambling any more; % `language' replaced by `germanlanguage' % and `englishlanguage' due to % incompatibilities with babel; % incompatibility with amsmath's text command fixed. % Introduction: new feature option `translate' % `codon' % `geneticcode' % `backtranslabel' % `backtranstext' % `romancount' % `Romancount' % TeXtopo compatibility.} % \changes{1.3a}{2000-7-28}{% % Introduction: `showleadinggaps' % `hideleadinggaps' to hide or show gap symbols % before the actual seq start.} % \changes{1.3b}{2000-7-30}{% % Corrections: `showleadinggaps' % `hideleadinggaps' were extended to `ending' gaps; % sequence names input routine now accepts special % characters.} % % \changes{1.4}{2000-9-12}{% % Introduction: `movelegend' allows one to move the legend; % series of sequence numbers, e.g. in `orderseqs', % can now be written with a dash, e.g. {1-3,6-4,7} instead % of {1,2,3,6,5,4,7}.} % % \changes{1.4a}{2000-10-3}{Documentation and FAQ additions} % % \changes{1.5}{2001-02-22}{% % Corrections: `X's in the alignment lead to a run-time error; % Introduction: `ttopspace' % `topspace' % `bottomspace' % `bbottomspace' for controlling vertical space % between feature lines. % `showcaption' for adding a caption to the alignment. % the sequence lengths are now stored in the .aux % in order to have correct gap breaks after the seqs.} % % \changes{1.5a}{2001-03-08}{% % Corrections: Eckhart Guth\"orlein noticed a sorting problem % when in addition some sequences where `killed' and % the consensus was set to a particular sequence. % This update fixes this problem.} % % \changes{1.6}{2002-03-26}{% % Corrections: There is no restriction to `dvips' anymore. One % can add an option to the \usepackage{texshade} % call which is passed to color.sty, e.g. `dvipdf'; % `noblockskip' led to over-printing of lines; % `namecolor' and `numbercolor' did not support % sequence lists - fixed (thanks to Denys Bashtovyy). % Introduction: The FASTA file format is now supported; % references to sequences can be made by name in % addition to number; % sequences can be refered to by their name in % addition to their number in the input file % (suggested by Christoph Gille); % `flexblockspace' optimizes the space between % sequence blocks to be minimal (is % default as before); % `fixblockspace' leads to an equal separation of % sequence blocks independent of % feature lines; % `firstcolumnDSSP' lets you choose the first numbering % column in DSSP input files and % `secondcolumnDSSP' the second column.} % % \changes{1.7}{2004-01-05}{% % Corrections: Several bugs were fixed. % In gaps the wrong character was plotted in `donotshade' % mode. Gaps were colored incorrectly when a single % sequence was set as consensus. (thanks to Jeferson J. % Arenzon). Another `donotshade' problem was solved % which led to a halt of the LaTeX run (thanks go to % Naomi Siew). The gap and match labels in diverse % mode were switched (`-' in gaps; `.' at matching % positions) in order to follow convention. % Introduction: Spanish labels (contributed by Mikel Egana Aranguren); % New feature label `helix'.} % % \changes{1.8}{2004-08-26}{% % Corrections: Minor bugs were fixed. % Introduction: Definition of "light" versions of all colors; % Definition of three color ramps: % Red-Blue, Green-Red and Cold-Hot; % New feature labels `bar' and `color'.} % % \changes{1.9}{2005-02-08}{% % Corrections: Fixed TeXtopo incompatibility introduced with v1.8. % (Thanks to Meike Schmedt) % Introduction: Implementation of HMMTOP topology prediction. % `includeHMMTOP' % `showonHMMTOP' % `hideonHMMTOP' % new `appearance' option {HMMTOP} with {internal} % {external} % {TM}; % new arrow look with scalable line thickness; % new arrow option `ball'; % `frameblock' colored frame around sequence block; % `shortcaption' allows one to define short caption % versions for the List of Figures.} % % \changes{1.10}{2005-03-29}{% % Corrections: Sped up drawing of color scales and bar graphs by % by more than 10fold! % (Thanks, Christoph Gille, for asking for it) % Introduction: Definition of even lighter versions of all colors; % implementation of a new labeling mode 'tint': % `tintregion' % `tintblock' % `tintdefault'; % new `feature' option {restriction} for putting a % triangle label pointing between two residues; % data files for color scales and bar graphs can % now contain 'NaN' (not a number) values % (Also requested by Christoph Gille.)} % % \changes{1.11}{2005-04-13}{% % Corrections: Frames were drawn with the wrong height when % separation lines were used. Fixed. % Spacing between bar graph feature line and % sequence block was wrong after `bargraphstretch'. % Introduction: Additional optional parameter for feature rule % thickness; % additional optional parameters for feature box % frame color and frame thickness; % definition of three more color scales: % {RedBlue}, {RedGreen}, and {HotCold}; % plotting of amino acid features as bar graphs % or color scales: % `hydrophobicity' % `molweight' % `charge'; % plotting of protein sequence conservation as % bar graph or color scale: % `conservation'; % separate command for stretching color scales: % `colorscalestretch'; % color scales on consensus sequence according % to sequence conservation. % } % % \changes{1.12}{2005-09-20}{% % Corrections: Combination of 'setends' with regional labeling % using 'shaderegion', 'frameblock', 'emphregion' % or 'tintregion' produced incorrect output % (thanks to Chris Page). Fixed. % Introduction: Optional colors for `showconsensus' foreground % and background. % } % % \changes{1.13}{2006-02-23}{% % Corrections: Helix symbols in feature lines were not drawn % correctly if the standard Computer Modern Font % was changed to another one, e.g. Palatino (thanks % to Markus Heller). Fixed. % Unintended gaps occurred due to numbers at the % end of lines in Clustal W alignment files. Fixed. % Frames were too tall when sequences were hidden % or killed. Fixed. % The limitations in the number of sequences per % alignment have finally been overcome by a more % restrictive use of counter variables. % Introduction: The numbering can now be displayed on both sides % of the alignment with the optional parameter % {leftright}; % TeXshade tries to guess the sequence type (protein % or nucleotide) if not defined by the user; % Implementation of sequence logos: % `showsequencelogo', `hidesequencelogo', % `namesequencelogo', `logostretch', % `logocolor', `clearlogocolors', % `showlogoscale', `hidelogoscale' % `dofrequencycorrection', `undofrequencycorrection'; % The ruler numbering can now be rotated with % `rotateruler' and back with `unrotateruler', % this way every position can be numbered which is % often wanted when e.g. sequence logos are plotted; % the font family (sf, rm, tt) can be set for the % ruler, e.g. `rulertt' or `setfamily{ruler}{tt}'; % `hideseqs' and `showseqs' in order to hide/show % all sequences, esp. useful with sequence logos; % `allowzero' and `disallowzero' - use (or do not % use) the number `0' in the sequence numbering as % sometimes wanted in sequence logos; % Implementation of a new way to visualize residues % which are characteristic for protein subfamilies, % i.e. subfamily logos: % `showsubfamilylogo', `hidesubfamilylogo', % `namesubfamilylogo', % `setsubfamily', % `shownegatives', `hidenegatives'. % } % % \changes{1.14}{2006-05-11}{% % Introduction: `showrelevance', `hiderelevance', % `relevance': commands to set a bit-value above % which subfamily deviations are considered relevant % and to label such positions in the subfamily logo. % } % % \changes{1.15}{2006-06-27}{% % Correction: Logos can now be plotted with pdflatex; pstricks is % not needed anymore. % } % % \changes{1.16}{2007-02-18}{% % Corrections: TeXshade crashed when doing conservation % calculations with sequences containing untypical % residues symbols, such as X. Fixed. % Shading of the reference sequence in diverse mode % is now achieved with `conservedresidues' and % `allmatchresidues' instead of `nomatchresidues'. % Introduction: `exportconsensus' produces a pymol script for % coloring according to the TeXshade conservation % calculation; % `namerulerpos' allows one to change labels of % the ruler individually; % `hideblock' allows one to hide parts of the % alignment (still in experimental stage!). % New home: TeXshade, TeXtopo, and BioTeX have a new home: % `www.pharmazie.uni-kiel.de/chem/Prof_Beitz/biotex.html' % } % % \changes{1.17}{2007-06-19}{% % Corrections: . % Introduction: `allmatchspecial' now accepts an optional threshold % percentage allowing one to set two levels off % conservation; % the same effect can be achieved by using a % number as an optional parameter in % `shadingmode', % or by setting an additional parameter in % `threshold'; % names can be displayed left or right of feature % lines using: % `showfeaturename', `showfeaturestylename'; % `hidefeaturename', `hidefeaturestylename'; % `hidefeaturenames', `hidefeaturestylenames'; % the color of such names can be changed with % `featurenamescolor' % `featurestylenamescolor' % font styles can be set as usual, e.g. % `setsize{featurenames}{large}' or % `featurestylenamesrm' etc. % } % % % \changes{1.18}{2008-04-15}{% % Corrections: bug fixes concerning: % featurenames, ordering, numbering, setends. % Introduction: T-Coffee shading can be imported and displayed % in the alignment, in the consensus, % in feature color scales and bar graphs by % `shadingmode[ASCII-file]{T-Coffee}' and % `includeTCoffee'; % two more feature lines on top and at bottom: % `ttttop', `tttop', `bbbottom', and `bbbbottom'; % fusion of the `startnumber' and `setends' commands % via optional parameters. % } % % % % % \CharacterTable % {Upper-case \A\B\C\D\E\F\G\H\I\J\K\L\M\N\O\P\Q\R\S\T\U\V\W\X\Y\Z % Lower-case \a\b\c\d\e\f\g\h\i\j\k\l\m\n\o\p\q\r\s\t\u\v\w\x\y\z % Digits \0\1\2\3\4\5\6\7\8\9 % Exclamation \! Double quote \" Hash (number) \# % Dollar \$ Percent \% Ampersand \& % Acute accent \' Left paren \( Right paren \) % Asterisk \* Plus \+ Comma \, % Minus \- Point \. Solidus \/ % Colon \: Semicolon \; Less than \< % Equals \= Greater than \> Question mark \? % Commercial at \@ Left bracket \[ Backslash \\ % Right bracket \] Circumflex \^ Underscore \_ % Grave accent \` Left brace \{ Vertical bar \| % Right brace \} Tilde \~} % % % \newsavebox{\mybox} % \newenvironment{fmpage}[1][0.975\textwidth]{% % \begin{lrbox}{\mybox}\begin{minipage}{#1}} % {\end{minipage}\end{lrbox}\fbox{\usebox{\mybox}}} % % \parindent0mm % % % \title{The \TeXshade{} package\footnote{Please cite: Eric Beitz (2000), % \TeX{}shade: % shading and labeling multiple sequence alignments using \LaTeXe. % \textit{Bioinformatics}: \textbf{16}, 135--139.}\\[2mm] \large % Typesetting \\ nucleotide and peptide alignments} % \author{Eric Beitz\footnote{University of Kiel, % Pharmaceutical Chemistry, Gutenbergstrasse 8, % D-24118 Kiel, Germany; % send electronic mail to \texttt{ebeitz@pharmazie.uni-kiel.de}; % for further information, updates and on-line documentation % see my homepage at % \texttt{www.pharmazie.uni-kiel.de/chem/Prof\_Beitz/biotex.html} }} % \date{v1.18; 2008/04/15\\} % \maketitle % \begin{abstract} % Setting alignments of nucleotides and peptides for publication % or presentation purposes is usually a time consuming two-step process. % First, a scientific software is used for the calculation of the % alignment. This % is done in a few minutes. Then, in order to highlight special sequence % relationships and to label positions and regions of interest a % second software with high quality output capability is needed. % Manipulating sequence alignments with standard word processing % or graphics programs takes its time---often several hours---and % simple layout changes such as % re-breaking lines, say from 50 to 40 residues per line, % elongate the working time considerably. % % \TeXshade{} is an alignment shading software % written in \TeX/\LaTeX{} which can process % multiple sequence alignments in the MSF, ALN % and FASTA file format. % It provides in addition to common shading algorithms special % shading modes featuring functional aspects, e.\,g.\ charge or % hydropathy, and a plenitude of commands for handling % shading colors, text styles, labels, legends and even allows % the user to define completely new shading modes. \TeXshade{} % combines highest flexibility and the habitual \TeX{} output % quality---with reasonable time expenditure. % % \end{abstract} % % \thispagestyle{empty} % % \tableofcontents % \newpage % % \section{Package Overview} % % \label{over} % % After |texshade.ins| is run through \TeX{} the following files % should appear in the directory: % % \begin{tabbing} % \quad|texshade.sty|\quad\= the style file with all \TeXshade{} % commands\\ % \quad|texshade.def|\> an example parameter file with the % standard \\ % \> parameter settings\\ % \quad|AQPDNA.MSF| \> an example nucleotide alignment % (MSF-format)\\ % \quad|AQPpro.MSF| \> an example protein alignment % (MSF-format)\\ % \quad|AQP_TC.asc| \> an example T-Coffee shading file % (|score_ascii|-format)\\ % \quad|AQP2spec.ALN|\> a further protein alignment % (minimal ALN-file)\\ % \quad|AQP1.phd|\> secondary structure information % (PHD-format)\\ % \quad|AQP1.top|\> topology data extracted % from |AQP1.phd|\\ % \quad|AQP1_HMM.sgl|\> topology information (single line, % HMMTOP-format)\\ % \quad|AQP1_HMM.ext|\> topology information (extended, % HMMTOP-format)\\ % \quad|standard.cod|\> standard genetic code definitions\\ % \quad|ciliate.cod|\> ciliate macronuclear genetic code\\ % \end{tabbing} % The alignment file examples as well as the topology data file are % needed for \TeX{}ing this documentation % and can serve as illustrations for the MSF and ALN % file format. % % The following subsections give an overview on the capabilities of % the \TeXshade{} package. All commands are described in detail % later on. % % % \subsection{Version History} % % \textbf{v1.18 2008/04/15} % \medskip % % \emph{Correction:} several bug fixed concerning featurename % display, sequence ordering and numbering. % % \emph{Introduction:} % (a) T-Coffee shading information can be loaded and put on the % alignment.\footnote{Suggestion by Florian Mertes.} % The conservation data can also be displayed in the % consensus as well as feature color scales and bar plots. % (b) Two more feature lines were added on the top and at the % bottom (|ttttop|, |tttop|, |bbbottom|, |bbbbottom|). % (c) The |startnumber| and |setends| commands have been fused; % either command can set both, a new start number as well as % end definitions of the sequence section to be displayed. % \bigskip % % \newpage % % \textbf{v1.17 2007/06/19} % \medskip % % \emph{Introduction:}\footnote{Asked for by Marat Kazanov.} % (a) A second threshold percentage was introduced in order to label % two levels of conservation in `identical' and `similar' mode. This is % achieved by setting an optional parameter in |\threshold| or in % |\allmatchspecial|, or by using a number as an optional parameter in % |\shadingmode|. (b) The feature lines can be additionally labeled with % a name left or right of the feature. This is handled using % |\showfeaturename|, |\showfeaturestylename|, % |\hidefeaturename|, |\hidefeaturestylename|, % |\hidefeaturenames|, |\hidefeaturestylenames|. % The color of such names can be changed with % |\featurenamecolor|, |\featurestylenamecolor|, % |\featurenamescolor|, |\featurestylenamescolor|, % Font styles in feature names can be set as usual, e.g. % |\setsize{featurenames}{large}| or % |\featurestylenamesrm|. % \bigskip % % % \textbf{v1.17 2007/06/19} % \medskip % % \emph{Correction:} \TeXshade{} crashed when calculating conservation % using sequences with untypical residue characters, such as "X". % Fixed. The reference sequence in diverse mode can now be shaded with % |\conservedresidues| and, if active, |\allmatchresidues|.\footnote{For this % and suggesting |namerulerpos| credit to Marco Pasi.} % % \emph{Introduction:}\footnote{Both extensions were suggested by Phillip Hahn.} % (a) A command was introduced, i.e. |\exportconsensus| % which produces a pymol script file for coloring a 3D model according to % \TeXshade{}s conservation calculation. (b) With |namerulerpos| labels of the % ruler can be exchanged by a string. (c) Various parts of the alignment % can now be hidden by |\hideblock|. % % \emph{New home:} \TeXshade, \TeXtopo, and \BioTeX{} have a new home: % |www.pharmazie.uni-kiel.de/chem/Prof_Beitz/biotex.html|. % \bigskip % % % \textbf{v1.15 2006/06/27} % \medskip % % \emph{Correction:} Sequence and subfamily logos can now be plotted % with pdflatex; pstricks is not needed anymore. % \bigskip % % % \textbf{v1.14 2006/05/11} % \medskip % % \emph{Introduction:} In order to better recognize relevant positions % in a subfamily logo [14], a bit-value can now be set by |\relevance| % above which a deviation is considered relevant. Such positions % can be labeled with a symbol by |\showrelevance| and hidden % by |\hiderelevance|. % \bigskip % % % \textbf{v1.13 2006/02/23} % \medskip % % \emph{Corrections:} Helix symbols in feature lines were not drawn % correctly if the standard Computer Modern Font was changed to % another one, e.g. Palatino.\footnote{Thanks to Markus Heller} % Fixed. Unintended gaps occurred due to numbers at the % end of lines in Clustal W alignment files. Fixed. The limitations % in the number of sequences per alignment have finally been overcome % by a more restrictive use of counter variables. % % \emph{Introductions:} (a) The numbering can now be displayed---in % addition to left or right---on both sides of the alignment with % the optional parameter |{leftright}| in the |\shownumbering| % command (p.\pageref{Lshownumbering}). (b) TeXshade tries to guess % the sequence type, i.\,e.\ protein or nucleotide, if not defined % by the user. (c) Plotting of sequence logos has been implemented % (p.\pageref{Lshowsequencelogo}). % Logos can be shown in addition to or together with the consensus, % or alone without any alignment sequences. (d) The ruler numbering % can be rotated in order to make labeling of every position possible. % (e) A new way to visualize subfamily characteristics has been % implemented, i.e. subfamily logos (p.\pageref{Lshowsubfamilylogo}) [14]. % \bigskip % % \textbf{v1.12 2005/09/20} % \medskip % % \emph{Corrections:} When regional labeling with |\shaderegion|, % |\emphregion|, |\tintregion|, or |\frameblock| was combined with % |\setends| incorrect output was produced lacking the % labeling.\footnote{Discovered by Chris Page.} Other minor fixes. % % \emph{Introductions:} An additional optional parameter for setting % consensus colors was implemented in the |\showconsensus| command % (p.\pageref{Lshowconsensus}). This even allows one to use color % scales illustrating sequence conservation in the consensus line. % \bigskip % % \textbf{v1.11 2005/04/13} % \medskip % % \emph{Corrections:} Bounding boxes with |\frameblock| had a wrong % height when |\separationline|s were used. Other minor fixes. % % \emph{Introductions:} (a) An additional parameter for setting % individual bar and arrow thicknesses in feature lines has been % introduced. (b) Additional parameters for setting the frame color % and thickness of boxes in feature lines have been implemented. (c) % Three more color scales have been defined: |RedBlue|, |RedGreen|, % and |HotCold|. (d) Plotting of amino acid features (|hydrophobicity|, % |molweight|, |charge|) as bar graphs or color scales. (e) Plotting % of protein sequence |conservation| as bar graph or color % scale\footnote{Ahmad Mirza asked for (e) and (f), great suggestion!}. % (f) Color scales can be used for shading the consensus sequence % according to protein sequence conservation. % (g) Separate command for stretching color scales |\colorscalestretch|. % \bigskip % % \textbf{v1.10 2005/03/29} % \medskip % % \emph{Corrections:} Plotting of color scales and bar graphs has % been sped up by more than a factor of 10.\footnote{This and (d) % I owe again to Christoph Gille.} % % \emph{Introductions:} (a) More colors have been introduced, i.e. % even lighter versions of the existing PostScript colors % `LightLight' plus color name and `LightLightLight' plus color % name. (b) Sequence stretches and blocks can be tinted for % labeling purposes |\tintreqion|, |\tintblock| and |\tintdefault|. % (c) A new feature label style |{restriction}| has been introduced. % (d) Java-typical `NaN' values are now allowed in data files for % bar graphs and color scales. % \bigskip % % \textbf{v1.9 2005/02/08} % \medskip % % \emph{Corrections:} \TeXshade{} version 1.8 introduced an % incompatibility with \TeXtopo{}. This problem was identified % by Meike Schmedt and has been fixed. % % \emph{Introductions:} (a) A short version of the figure caption % can now be defined for display in the list of figures\footnote{% % Meike, here you go \dots} |\shortcaption{|\meta{text}|}|. (b) A % colored frame can be drawn around a sequence block for labeling % purposes with the command |\frameblock|.\footnote{Alan Robinson, % this is for you.} (c) A new look for feature arrows has been % implemented with scalable line thickness and a new end style % `ball'. (d) HMMTOP topology predictions can % now be included for plotting feature lines with information on % the location of the transmembrane domains.\footnote{Implemented % after a request by Steffen Moeller.} % \bigskip % % \textbf{v1.8 2004/08/26} % \medskip % % \emph{Corrections:} Only minor bugs were fixed. % % \emph{Introductions:} (a) More colors have been designed, i.e. % `light' versions of the existing PostScript colors. (b) % Three color ramps in 5\% steps have been introduced: % i) Blue-Red, ii) Green-Red and iii) Cold-Hot. % (c) Two new feature label styles |bar| and |color| have been % introduced which allow one to display number % values as bar graphs or color scales along the % alignment\footnote{Inspired by Christoph Gille's {\tt STRAP}}. % \bigskip % % % \textbf{v1.7 2004/01/05} % \medskip % % \emph{Corrections:} Several bugs were fixed. % In gaps the wrong character was plotted in `donotshade' % mode. Gaps were colored incorrectly when a single % sequence was set as consensus. Another `donotshade' problem was % solved which led to a halt of the LaTeX % run\footnote{Thanks to Jeferson J.\ Arenzon and Naomi Siew}. % Due to several requests, the gap and match labels in |diverse| % mode were switched (`|-|' in gaps; `|.|' at matching % positions) in order to follow convention. % % \emph{Introduction:} \TeXshade{} speaks spanish (|\spanishlanguage|). % Necessary translations were contributed by Mikel Ega\~na Aranguren. % A new feature label style |helix| has been introduced. % \bigskip % % \textbf{v1.6 2002/03/26} % \medskip % % \emph{Corrections:} The unnecessary restriction to the DVIPS % driver for |color.sty| has been removed\footnote{As suggested by % Eckhart Guth\"ohrlein.}. Any color.sty compatible % driver option can be given with the |\usepackage{texshade}| call % and is then passed to the |color| package. The `|\namecolor|' and % `|\numbercolor|' commands do now support sequence % lists.\footnote{Thanks to Denys Bashtovyy.} % % \emph{Introductions:} (a) The FASTA file format is supported by % \TeXshade{} as alignment inputs. (b) Two commands set the space % between sequence blocks either to be flexible (as so far) % `|\flexblockspace|' or the be fixed `|\fixblockspace|'. (c) One % can now refer to sequences by their name in addition to the number % in the input file. (d) Using % `|\firstcolumnDSSP|' and `|\secondcolumnDSSP|' one can choose % which of the first to columns should refer to the sequence numbering % (the second column remains default setting)\footnote{c and d were % suggested by Christoph Gille.}. % \bigskip % % \textbf{v1.5a 2001/03/08} % \medskip % % \emph{Corrections:} `X's in the alignment file caused a run-time % error. Fixed. % % \emph{Introductions:} (a) The vertical space between feature % lines can be controlled by four new commands: |\ttopspace|, % |\topspace|, |\bottomspace| and % |\bbottomspace|\footnote{Suggested by Ulrike Folkers.}. (b) It is % now easily possible to add a caption to the alignment with % the |\showcaption| command. (c) \TeXshade{} stores the % sequence lengths in the |.aux| file in order to have correct % breaks of the gaps after the sequences. % \bigskip % % % \textbf{v1.4\&4a 2000/9/12 \& 2000/10/3} % \medskip % % \emph{Introductions:} (a) The alignment legend can now be moved % by the command `|\movelegend|'. (b) In commands with parameters % that contain series of sequence numbers, e.\,g. |\orderseqs|, a % dash can be used, e.\,g. |{1-3,6-4,7}| instead of % |{1,2,3,6,5,4,7}|. % \bigskip % % \textbf{v1.3a\&b 2000/7/28 \& 2000/7/30} % \medskip % % \emph{Introductions:} (a) It is now possible to force \TeXshade{} to % display gap symbols before and after the actual sequence % by the commands `|\showleadinggaps|' and `|\hideleadinggaps|' % (\ref{Lshowleadinggaps}). % (b) The sequence names input routine is now more tolerant concerning % special characters. % \bigskip % % \textbf{v1.3 2000/3/3} % \medskip % % \emph{Corrections:} Line scrambling occured when features where % set in the |ttop| row without a feature in the |top| row. Fixed. % The incompatible command `|\language|' with the |babel| package has been % replaced by `|\germanlanguage|' and `|\englishlanguage|'\footnote% % {Thanks to Eckhart Guth\"ohrlein.}. % % \emph{Introductions:} (a) Now, translations of sequence stretches % are possible. Either nucleotide or amino acid sources can be % translated. This is done by the new |{translate}| option for the % feature command. (b) The codons are defined by the new command % `|\codon|'. Complete codon sets can be loaded by `|\geneticcode|'. % (c) Further, the size and style of the nucleotide triplets of % backtranslations can be set by `|\backtranslabel|' and % `|\backtranstext|'. (d) Two more feature counter styles were introduced: % `|\Romancount|' and `|\romancount|'. (e) \TeXshade{} is now % compatible with \TeXtopo, a new \TeX{} software % for drawing and shading topology plots of membrane proteins. % \bigskip % % \textbf{v1.2a 1999/6/24 (not released)} % \medskip % % \emph{Minor corrections:} `|\namecolor|' and `|\numbercolor|' are % now really correctly reordered. Brackets ( and ) are now allowed % in sequence names. The option |{case}| in `|\funcshadingstyle|' % works now. % \bigskip % % \textbf{v1.2 1999/6/12} % \medskip % % \emph{Corrections:} (a) Functional group definitions of more than % seven groups produced an error when displaying group number % eight. These residues where skipped in the alignment. Fixed. % % \emph{Introductions:} (a) Protein secondary structure files in the DSSP, % STRIDE and PHD format can be included and displayed auto\-matically % within the alignment by `|\includeDSSP|' (and similar commands for % STRIDE, PHDsec and PHDtopo, \ref{structure}). % (b) Which types of secondary structures are to be included or % skipped in the alignment is chosen by `|\showonDSSP|' and % `|\hideonDSSP|' (and respective commands for STRIDE, PHDsec and PHDtopo). % (c) The appearance of the labels is defined by `|\appearance|'. % (d) Internal counters for repeatedly occuring structure types % can be activated by `|\numcount|', `|\alphacount|' and % `|\Alphacount|'. All commands are described in \ref{structure}. % \bigskip % % \textbf{v1.1 1999/5/26} % \medskip % % \emph{Corrections:} (a) The activation of `|emphregion|' lead to % an em\-pha\-sized following alignment. This has been % corrected. (b) `|\namecolor|' and `|\numbercolor|' were not % reordered with the command `|orderseqs|'. Fixed. (c) Sequence % gaps at the beginning or the end of a sequence, i.\,e. before % the first and after the last residue where labeled with the % gap symbol. Now these positions are left blank. % % \emph{Introductions:} (a) In order to treat the preceeding and % sequence following gaps correctly, \TeXshade{} needs to know the % length of the sequences. Therefore, the command `|\seqlength|' was % introduced (\ref{seqlines}). (b) With `|\gapcolors|' (also % \ref{seqlines}) the % color selection for gap symbols is independent from non conserved % residues. (c) The divisions of the ruler where so far fixed to % 10. Now, this value is changeable by `|\rulersteps|' (again % \ref{seqlines}). (d) `|\hideresidues|' and `|\showresidues|' turn % off or on the residue names, i.\,e. one can choose between a % display of shaded boxes only or with letters in the boxes % (\ref{kill}). (e) The changes (c) through (d) were necessary % for the introduction of `|\fingerprint|'. This command allows one to % display the complete sequence in one line for an easy survey of % the alignment (\ref{fingerprint}). % \bigskip % % \textbf{v1.0 1999/5/12} % \medskip % % First release. % \bigskip % % % \subsection{\LaTeX{} basics} % % \subsubsection{Typesetting documents using \LaTeX} % % In order to use any of the macros provided by the % \BioTeX-project % (\TeXshade/\TeXtopo) efficiently a basic understanding of the \TeX{} % typesetting system and its usage is required. Several books are % available on this topic, but a rather quick and easy introduction % is the \emph{Not so short introduction to \LaTeX}. This document % is available from all Comprehensive \TeX{} Archive Network % (CTAN) servers, % e.\,g. from |ftp://ftp.dante.de/pub/tex/documentation/lshort/|, % in many different languages and formats besides \LaTeX{}, such % as \textsc{PostScript} and on-line viewable PDF. % I also put a link from the \BioTeX{} (\TeXshade/\TeXtopo) homepage % to the document collection % (|http://pharmazie.uni-kiel.de/chem/Prof_Beitz/BioTeX|). % % % \subsubsection{Memory shortness when using \TeX{}shade} % % If you are using \TeXshade{} to align several large sequences (about 1000 % residues/sequence), LaTeX will probably stop compiling and quit with one % of the following messages: % % |!\ TeX capacity exceeded, sorry [main memory size=384000]| % % or % % |!\ TeX capacity exceeded, sorry [stack size=300]|. % % \TeX{} allocates space for different kinds of internal variables. % Setting alignments needs lots of memory, % usually more than for typesetting plain text. % Thus, the parameter settings of a standard \TeX{} installation might not % be sufficient for certain projects. This manifests % in \TeX{} error messages about insufficient memory % and the setting process is interrupted. There is no reason to be % concerned. The parameters can be set by hand. Unfortunately, % each \TeX{} system hides its default parameter file in a different % place in the system. % % In the following, an excerpt from the FAQ-list to \TeXshade{} is added. % This explains how % to increase the settings in Oz\TeX{} for the Macintosh, Mik\TeX{} % for Windows and te\TeX{} for *NIX \TeX{} distributions. Please contribute % to this list! % % \begin{enumerate} % % \item % % \textbf{Oz\TeX{} 4.0 for the Macintosh:} % % Find the file `OzTeX:TeX:Configs:Default'. This file contains % all memory settings. Look for the section % `\% TeX parameters' and increase the values that \TeX{} complains % about during the run. You will have to restart Oz\TeX{} before the % changes are active. % % For older versions of Oz\TeX{} the configuration file has the % same name but the path is somewhat different. % % % \item % % \textbf{te\TeX{} for *NIX:} (contributed by Joerg Daehn) % % Find the file: `/usr/share/texmf/web2c/texmf.cnf' or use % % |locate texmf.cnf| at the command prompt to find it. % % Login as super user. Backup `texmf.cnf' in case you destroy something and % then open the `texmf.cnf' file in your favorite text editor and use its % search function to locate |main_memory|. This variable is set to 384000. % Change this to some higher value, i.e. 4000000 (works fine for me!). The % total amount of memory should not exceed 8000000, so check the other % values in that section. % % Next, you want to change the stack size. Search for |stack_size|. This % will be set to 300. I changed it to 4000 and it works fine. % % There might be complains by \TeX{} about further specific parameters such % as |stack_size|. You find all those in the same file. % % After this you have to run `texconfig init'. % % Logout as root. % % After this all should be set for large alignments. Happy \TeX{}ing! % % The information on how to achieve this was derived from a mail in the % te\TeX{} mail archive. The original question was posted by Pascal Francq and % answered by Rolf Nieprasch. % % % \item % % \textbf{MiK\TeX{} for Windows:} % % The MiK\TeX{} documentation describes very detailed how the memory % settings can be changed. In brief, you must locate the % configuration file `miktex/config/miktex.ini'. In the [MiKTeX] % section of this file you find all the parameters you need, e.\,g.\ % |mem_min|, |mem_max|, |buf_size|, |stack_size| etc. % % It appears, that the standard settings of MiK\TeX{} are bigger % than that of other \TeX{} installations, so it may not always be necessary % to increase the values. % % % \end{enumerate} % % % % \subsection{System requirements} \label{require} % % \TeXshade{} requires \LaTeXe{} with |color.sty| and |graphics.sty| % for shading. For arrows in the feature line (p.\pageref{Lfeature}) % the AMS Math style is needed. % David Carlisle's |color.sty| is part of the Standard \LaTeX{} % `Graphics Bundle' [1]. This and the other packages can be downloaded % from any \TeX{} archive, e.g.\ |ftp.dante.de|; usually they are % included in a comprehensive \TeX{} installation. % % The |color| style allows one to use several |[|\meta{options}|]|, e.\,g. % |dvips|, |pdftex| or |dviwin|. These provide the commands which % different devices/programs need to display colored output. It is % advisable to make yourself familiar with the |color.sty| manual. % You should define a default driver in the file |color.cfg|. % Since there is no direct call of |color.sty| by the user, the % option can be stated when \TeXshade{} is loaded, see next % subsection. If no option is stated the |DVIPS| driver will be % loaded. % % With the |[dvips]| option the output DVI-file % can be converted to \textsc{PostScript} using the |DVIPS| program % and can later be viewed or printed with the public domain % {\sc GhostView} program which is % available for almost all computer platforms. Further, more and more % standard \TeX{} viewers are to a certain extent \textsc{PostScript} % compatible. % \bigskip % % \subsection{The \texttt{texshade} environment} % % \label{tsenvironment} % % The commands provided by the \TeXshade{} package are enabled by % the following command in the document header section: % \medskip % % \quad |\usepackage[|\meta{option}|]{texshade}| % % \medskip % Make sure that the file `|texshade.sty|' is present in a directory % searched by \TeX{} (see the installation notes in the file % `|texshade.txt|'). % % The \meta{option} given here is passed to |color.sty| which % handles the color commands for a particular output device, see % previous subsection and the |color.sty| manual. % % The \TeXshade{} package provides only one single new environment: % |texshade|. This environment has one mandatory and % one optional argument, both of them designating file names which % must be present in a directory searched by \TeX. The % required file \meta{alignmentfile} contains the aligned nucleotide % or peptide sequences % (see section~\ref{alignfilestruc}). This file is needed, because % \TeXshade{} does no alignment by % itself, it has to take a preprocessed alignment as input. % The optional file is a parameter file (section~\ref{paramfilestruc}) % with definitions for the % customized calculation of the consensus, special sequence features % or labels etc. In this parameter file all \TeXshade{} commands % which are allowed in the |texshade| environment can be used and are % fully functional. % Within the environment further \TeXshade{} commands can be given % to replace or complete settings from the parameter file. % % Thus, setting an alignment with \TeXshade{} is as simple as % this: % % \begin{quote} % |\begin{texshade}[|\meta{parameterfile}|]| % |{|\meta{alignmentfile}|}| % % \quad\emph{further \emph{\TeXshade} commands, if needed} % % |\end{texshade}| % \end{quote} % % \subsection{Shading modes predefined in this package} % % \subsubsection{Identity mode} % % \label{ident} % % This basic type of shading is provided by almost any alignment % program. All identical residues at a position are shaded if the % number of matching residues is higher than a given threshold % (default is 50\%).\medskip % % \begin{texshade}{AQPpro.MSF} % \setends{1}{80..112} % \hideconsensus % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \setends{1}{80..112} % \hideconsensus % \end{texshade} % \end{verbatim} % } % % If you like, positions where conservation is very high (here $\ge$ 80\%) can % be shaded in a special color and the consensus can be shown with % or without shading according to the degree of conservation: % \medskip\label{shadecons} % % \begin{texshade}{AQPpro.MSF} % \threshold[80]{50} % \setends{1}{80..112} % \showconsensus[ColdHot]{bottom} % \defconsensus{.}{lower}{upper} % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \threshold[80]{50} % \setends{1}{80..112} % \showconsensus[ColdHot]{bottom} % \defconsensus{.}{lower}{upper} % \showlegend % \end{texshade} % \end{verbatim}} % % \subsubsection{Similarity mode} % % \label{similar} % % In many cases it is expedient---mostly when comparing protein % sequences---to shade also residues % which are not identical but similar to the consensus sequence. % Consider a position where three out of five residues are basic % arginines and two more residues are also basic but lysines. % In similarity mode \TeXshade{} shades similar residues in a different % color to distinguish them from the consensus residue. Even when % none of the residues alone reaches the % threshold but a group of similar residues does these are shaded % in the `similarity' color. This case is given for instance % when at a position in a five sequence alignment two aliphatic % valines and two also aliphatic isoleucins are present and the % threshold is set to 50\%. Neither residue exceeds this percentage % but as a group of similars they do. % % In grayscale printouts some colors of the following alignment may appear % undistinguishable. Don't worry if you usually use grayscale---all % colors/grays can be selected freely (see \ref{colors}). % \medskip % % \begin{texshade}{AQPpro.MSF} % \shadingmode{similar} % \threshold[80]{50} % \setends{1}{80..112} % \hideconsensus % \feature{top}{1}{93..93}{fill:$\downarrow$}{first case (see text)} % \feature{bottom}{1}{98..98}{fill:$\uparrow$}{second case (see text)} % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode{similar} % \threshold[80]{50} % \setends{1}{80..112} % \hideconsensus % \feature{top}{1}{93..93}{fill:$\downarrow$}{first case (see text)} % \feature{bottom}{1}{98..98}{fill:$\uparrow$}{second case (see text)} % \end{texshade} % \end{verbatim}} % % Probably you know % this kind of shading from the public domain program % |BoxShade| % by \textsc{Kay Hofmann} or from the Macintosh version % |MacBoxShade| by \textsc{Michael D. Barron}. \TeXshade{} % provides the same functionality---and goes truly beyond---for the % \TeX{} community. % % % \subsubsection{T-Coffee shading} % % \label{TCoffee} % % \TeXshade{}'s capabilities of calculating alignment shadings are % limited. |T-Coffee| (|www.tcoffee.org|) is a sophisticated alignment/shading % software. You can apply shading from |T-Coffee| in \TeXshade{} % by loading the shading information file (|score_ascii|) generated by % |T-Coffee|. % \medskip % % % \begin{texshade}{AQPpro.MSF} % \shadingmode[AQP_TC.asc]{T-Coffee} % \setends{1}{30..63} % \hideconsensus % \feature{top}{1}{30..63}{color:conservation[T-Coffee]}{} % \showfeaturestylename{top}{feat-cons} % \showconsensus{bottom} % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[AQP_TC.asc]{T-Coffee} % \setends{1}{30..63} % \hideconsensus % \feature{top}{1}{30..63}{color:conservation[T-Coffee]}{} % \showfeaturestylename{top}{feat-cons} % \showconsensus{bottom} % \end{texshade} % \end{verbatim}} % % % % % % % % \subsubsection{Diversity mode} % % \label{diverse} % % Contrary to the above described modes this shading style displays % sequence differences. Thus, it is most suitable for comparing very % similar sequences, e.\,g.\ species variants of a protein. % % One sequence is used as consensus. % Matching residues in other sequences are blanked out, % mismatches are shown in lowercase. % \medskip % % \begin{texshade}{AQP2spec.ALN} % \seqtype{P} % \shadingmode{diverse} % \setends{1}{77..109} \residuesperline*{33} % \featureslarge % \feature{top}{1}{77..109}{}{AQP2 species variants} % \namesrm\namessl % \hidenumbering % \showruler{top}{1} % \shownames{left} % \nameseq{1}{Bos taurus} % \nameseq{2}{Canis familiaris} % \nameseq{3}{Dugong dugong} % \nameseq{4}{Equus caballus} % \nameseq{5}{Elephas maximus} % \frameblock{1}{82..82,106..106}{Red[1pt]} % \end{texshade}\label{frame} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQP2spec.ALN} % \seqtype{P} % \shadingmode{diverse} % \setends{1}{77..109} % \featureslarge % \feature{top}{1}{77..109}{}{AQP2 species variants} % \namesrm\namessl % \hidenumbering\showruler{top}{1} % \shownames{left} % \nameseq{1}{Bos taurus} % \nameseq{2}{Canis familiaris} % \nameseq{3}{Dugong dugong} % \nameseq{4}{Equus caballus} % \nameseq{5}{Elephas maximus} % \frameblock{1}{82..82,106..106}{Red[1pt]} % \end{texshade}\label{frame} % \end{verbatim}} % % % \subsubsection{Functionality modes} % % \label{func} % % Displaying functional peptide similarities is one of \TeXshade's % strong capabilities. Six functional shading modes are predefined; % further user specific modes can easily be created. The examples % may not look very impressive when printed in grayscale. Enjoy % them on your screen or use color printouts. As mentioned before, % all colors can be changed to others or to grays without restrictions % (see chapter \ref{colors}). % % \begin{itemize} % \item [\textbf{charge}:] residues which are charged at physiological pH % (7.4) are shaded if their number at a position % is higher than the threshold \label{charge} % % \begin{texshade}{AQPpro.MSF} % \shadingmode[charge]{functional} % \setends{1}{138..170} % \feature{top}{3}{153..165}{bar[-50,50]:-50,-45,% % -40,-30,-20,-10,0,10,20,30,40,45,50}{} % \feature{top}{3}{167..186}{color:5,10,15,20,25,30,35,% % 40,45,50,55,60,65,70,75,80,85,90,95,100[ColdHot]}{} % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[charge]{functional} % \setends{1}{138..170} % \feature{top}{3}{153..165}{bar[-50,50]:-50,-45,% % -40,-30,-20,-10,0,10,20,30,40,45,50}{} % \feature{top}{3}{167..186}{color:5,10,15,20,25,30,35,% % 40,45,50,55,60,65,70,75,80,85,90,95,100[ColdHot]}{} % \showlegend % \end{texshade} % \end{verbatim}} % % \item [\textbf{hydropathy}:] discrimination between acidic and % basic, polar uncharged and hydrophobic nonpolar residues % \label{hydro} % % \begin{texshade}{AQPpro.MSF} % \shadingmode[hydropathy]{functional} % \feature{top}{1}{158..163}{brace}{tinted} % \tintblock{1}{158..163} % \setends{1}{138..170} % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[hydropathy]{functional} % \feature{top}{1}{158..163}{brace}{tinted} % \tintblock{1}{158..163} % \setends{1}{138..170} % \showlegend % \end{texshade} % \end{verbatim}} % % % \item [\textbf{structure}:] displays the potential % localization within the tertiary structure of % the protein \label{struc} % % \begin{texshade}{AQPpro.MSF} % \shadingmode[structure]{functional} % \setends{1}{138..170} % \feature{top}{1}{138..157}{box[Blue,Red][0.5pt]: % % $\alpha$-helix[Yellow]}{transmembrane domain 4} % \feature{top}{1}{158..163}{translate[Blue]}{} % \backtranslabel{oblique} % \feature{bottom}{1}{158..163}{brace[Blue]}{loop D [Blue]} % \feature{top}{1}{164..170}{o->[Red]}{trans. dom. 5} % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[structure]{functional} % \setends{1}{138..170} % \feature{top}{1}{138..157}{box[Blue,Red][0.5pt]: % % $\alpha$-helix[Yellow]}{transmembrane domain 4} % \feature{top}{1}{158..163}{translate[Blue]}{} % \backtranslabel{oblique} % \feature{bottom}{1}{158..163}{brace[Blue]}{loop D [Blue]} % \feature{top}{1}{164..170}{o->[Red]}{trans. dom. 5} % \showlegend % \end{texshade} % \end{verbatim}} % % % \item [\textbf{chemical}:] residues are shaded due to chemical % properties of % their functional groups \label{chem} % % \begin{texshade}{AQPpro.MSF} % \shadingmode[chemical]{functional} % \setends{1}{138..170} % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[chemical]{functional} % \setends{1}{138..170} % \showlegend % \end{texshade} % \end{verbatim}} % % With |\shadeallresidues| the threshold is ignored and % all residues are shaded due to their group assignment. % This is \emph{not} identical to a threshold of 0\% % where only the majority group would be shaded. See the % difference: % % \begin{texshade}{AQPpro.MSF} % \shadingmode[chemical]{functional} % \setends{1}{138..170} % \shadeallresidues % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[chemical]{functional} % \setends{1}{138..170} % \shadeallresidues % \end{texshade} % \end{verbatim}} % % % \item [\textbf{rasmol}:] similar to |[chemical]| but with % shading following the rasmol % color scheme \label{ras} % \bigskip % % \bigskip % % \begin{texshade}{AQPpro.MSF} % \shadingmode[rasmol]{functional} % \setends{1}{138..170} % \showruler{top}{1} % \rulersteps{1} % \namerulerpos{150}{site A[Red]} % \namerulerpos{155}{site B[Green]} % \shadeallresidues % \showlegend % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[rasmol]{functional} % \setends{1}{138..170} % \showruler{bottom}{1} % \rulersteps{1} % \namerulerpos{150}{site A[Red]} % \namerulerpos{155}{site B[Green]} % \shadeallresidues % \showlegend % \end{texshade} % \end{verbatim}} % % % % \item [\textbf{standard area}:] this shading displays the % differences in the surface % area \label{starea} % of the different amino acid's sidechains % % \begin{texshade}{AQPpro.MSF} % \shadingmode[standard area]{functional} % \setends{1}{138..170} % \showlegend % \shadeallresidues % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[standard area]{functional} % \setends{1}{138..170} % \showlegend % \shadeallresidues % \end{texshade} % \end{verbatim}} % % \item [\textbf{accessible area}:] \label{accarea} % here, the surface area which can % be accessed by solvent molecules is used as a % basis for shading; low accessibility means % hydrophobic (i.\,e.\ strongly buried % residues), whereas highly accessible % sidechains are hydrophilic (compare to % \textbf{hydropathy} and \textbf{structure}) % % \begin{texshade}{AQPpro.MSF} % \shadingmode[accessible area]{functional} % \setends{1}{138..170} % \showlegend % \feature{top}{1}{138..157,164..170}{helix}{membr.} % \feature{top}{1}{158..163}{---}{loop} % \featurerule{1mm} % \shadeallresidues % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[accessible area]{functional} % \setends{1}{138..170} % \showlegend % \feature{top}{1}{138..157,164..170}{helix}{membr.} % \feature{top}{1}{158..163}{---}{loop} % \featurerule{1mm} % \shadeallresidues % \end{texshade} % \end{verbatim}} % % \end{itemize} % % % % \subsection{Bar graphs and color scales} % % \label{graphs} % % Amino acid properties, such as hydrophobicity, molecular weight, % or charge can be shown as bar graphs or color scales along the % alignment. Further, the degree of protein sequence conservation % can be indicated. As an example, in the following % aquaporin alignment plots of residue conservation (bars, top), % are shown as well as properties of the AQP1 sequence: charge (scale, top), % molecular weight are shown (scale, bottom), and hydrophobicity (bars, bottom). % % % \begin{texshade}{AQPpro.MSF} % \setends{1}{138..170} % \feature{ttop}{1}{138..170}{bar:conservation}{} % \showfeaturestylename{ttop}{conserv.} % \ttopspace{-\baselineskip} % \feature{top}{1}{138..170}{color:charge}{} % \showfeaturestylename{top}{charge} % \feature{bottom}{1}{138..170}{color:molweight[ColdHot]}{} % \showfeaturestylename{bottom}{weight} % \bbottomspace{-\baselineskip} % \feature{bbottom}{1}{138..170}{bar:hydrophobicity[Red,Gray10]}{} % \showfeaturestylename{bbottom}{hydrophob.} % \featurestylenamescolor{Red} % \featurestylenamesrm % \featurestylenamesit % \hideconsensus % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \setends{1}{138..170} % \feature{ttop}{1}{138..170}{bar:conservation}{} % \showfeaturestylename{ttop}{conserv.} % \ttopspace{-\baselineskip} % \feature{top}{1}{138..170}{color:charge}{} % \showfeaturestylename{top}{charge} % \feature{bottom}{1}{138..170}{color:molweight[ColdHot]}{} % \showfeaturestylename{bottom}{weight} % \bbottomspace{-\baselineskip} % \feature{bbottom}{1}{138..170}{bar:hydrophobicity[Red,Gray10]}{} % \showfeaturestylename{bbottom}{hydrophob.} % \featurestylenamescolor{Red} % \featurestylenamesrm % \featurestylenamesit % \hideconsensus % \end{texshade} % \end{verbatim}} % % % % \subsection{Secondary structures} % % \label{sec} % % Predicted protein secondary structures in the DSSP, STRIDE % PHD or HMMTOP file format can be included and displayed in the % alignment. As an example, the following few commands show an % aquaporin alignment with the PHD topology data for aquaporin % type 1 (top sequence). % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[allmatchspecial]{similar} % \includePHDtopo{1}{AQP1.phd} % \end{texshade} % \end{verbatim} % } % % Abbr.: \emph{int.} -- internal; \emph{ext.} -- external; \emph{TM} -- % transmembrane domain % % \begin{texshade}{AQPpro.MSF} % \shadingmode[allmatchspecial]{similar} % \includePHDtopo{1}{AQP1.phd} % \end{texshade} % % \subsection{Sequence fingerprints} % % \label{finger} % % To gain a quick overview of sequence similarities or properties % the |\fingerprint| command has been implemented. It can depict the % complete sequence in one single line. The residues are presented % as colored vertical lines. The implementation of this kind of output % was inspired by a publication by \textsc{Kai-Uwe Fr\"ohlich} [6]. % \medskip % % \begin{texshade}{AQPpro.MSF} % \shadingmode[allmatchspecial]{similar} % \shadingcolors{grays} % \fingerprint{360} % \showlegend % \feature{top}{1}{13..36,51..68,94..112,138..156,% % 165..185,211..232}{,-,}{TM} % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[allmatchspecial]{similar} % \shadingcolors{grays} % \fingerprint{360} % \showlegend % \feature{top}{1}{13..36,51..68,94..112,138..156,% % 165..185,211..232}{,-,}{TM} % \end{texshade} % \end{verbatim}} % % The higher the similarity the darker the vertical lines. In this % overview it becomes obvious that the transmembrane regions of the % aquaporin isoforms are most conserved. % \medskip % % A fingerprint of charge distribution on different aquaporins is shown. % below. Sequence gaps can be left blank (example above) or drawn as lines % between the sequence blocks. % % \begin{texshade}{AQPpro.MSF} % \shadingmode[charge]{functional} % \shadeallresidues % \fingerprint{360} % \gapchar{rule} % \showlegend % \end{texshade} % % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \shadingmode[charge]{functional} % \shadeallresidues % \fingerprint{360} % \gapchar{rule} % \showlegend % \end{texshade} % \end{verbatim}} % % % \subsection{Sequence logos} % % \label{logo} % % Sequence logos represent the information content of the aligned % sequences at a position in bit (max.\ 2 bit for DNA, i.\,e. % log$_2$4, and 4.322 bit for proteins, i.\,e. log$_2$20) and the % relative frequency of a base or amino acid at this % position [7]. Thus, more information is contained in logos than in % a standard consensus sequence. % The example below shows a DNA sequence alignment with the logo on the % top. % % It must be remarked that a logo from only five sequences does not % produce meaningful results - it rather illustrates the technique. % % \medskip % % \begin{texshade}{AQPDNA.MSF} % \setends{1}{414..443} % \showsequencelogo{top} % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPDNA.MSF} % \setends{1}{414..443} % \showsequencelogo{top} % \end{texshade} % \end{verbatim}} % % % Next, only the logo of a protein alignment is displayed plus the % degree of sequence conservation as a color scale in the consensus % line. Note, that the full functionality of the feature lines remains. % \medskip % % \begin{texshade}{AQPpro.MSF} % \setends{AQP3.PRO}{203..235} % \showsequencelogo{top} \showlogoscale{leftright} % \hideseqs % \residuesperline*{33} % \defconsensus{{$\bullet$}}{{$\bullet$}}{{$\bullet$}} % \showconsensus[ColdHot]{bottom} % \nameconsensus{conservation} \namessf\namessl % \showruler{bottom}{AQP3.PRO} \rulersteps{1} % \feature{top}{AQP3.PRO}{208..210}{---}{NPA} % \feature{top}{AQP3.PRO}{211..219}{helix}{} % \feature{top}{AQP3.PRO}{220..232}{brace}{loop E} % \feature{top}{AQP3.PRO}{233..235}{helix}{TM6} % \feature{bottom}{AQP3.PRO}{203..235}{brace}{1-step numbering} % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \setends{AQP3.PRO}{203..235} % \showsequencelogo{top} \showlogoscale{leftright} % \hideseqs % \residuesperline*{33} % \defconsensus{{$\bullet$}}{{$\bullet$}}{{$\bullet$}} % \showconsensus[ColdHot]{bottom} % \nameconsensus{conservation} \namessf\namessl % \showruler{bottom}{AQP3.PRO} \rulersteps{1} % \feature{top}{AQP3.PRO}{208..210}{---}{NPA} % \feature{top}{AQP3.PRO}{211..219}{helix}{} % \feature{top}{AQP3.PRO}{220..232}{brace}{loop E} % \feature{top}{AQP3.PRO}{233..235}{helix}{TM6} % \feature{bottom}{AQP3.PRO}{203..235}{brace}{1-step numbering} % \end{texshade} % \end{verbatim}} % % The same logo is shown below but with frequence correction turned % on (|\dofrequencycorrection|), see p.\pageref{Lshowsequencelogo}. % This takes into account the difference between the amino acid % distribution in the alignment and the equal distribution of % 5\% for each residue. % \medskip % % \begin{texshade}{AQPpro.MSF} % \setends{AQP3.PRO}{203..235} % \showsequencelogo{top} \showlogoscale{leftright} % \hideseqs % \residuesperline*{33} % \defconsensus{{$\bullet$}}{{$\bullet$}}{{$\bullet$}} % \showconsensus[ColdHot]{bottom} % \nameconsensus{conservation} \namessf\namessl % \showruler{bottom}{AQP3.PRO} \rulersteps{1} % \feature{top}{AQP3.PRO}{208..210}{---}{NPA} % \feature{top}{AQP3.PRO}{211..219}{helix}{} % \feature{top}{AQP3.PRO}{220..232}{brace}{loop E} % \feature{top}{AQP3.PRO}{233..235}{helix}{TM6} % \feature{bottom}{AQP3.PRO}{203..235}{brace}{1-step numbering} % \dofrequencycorrection % \end{texshade} % % % \subsection{Subfamily logos} % % \label{sublogo} % % The following output is derived from the calculation of a % subfamily logo [14]. Such logos display relevant deviations of a % subfamily compared to the remaining set of sequences. Here, % typical residues of AQP3 are shown (upright) which deviate % from the remaining four aquaporins of this alignment (upside-down). % The output can be directly compared to the sequence logo above, % which displays the same section of the alignment. % Note, that five sequences are far too few to obtain meaningful % results with this method. This is just to illustrate the % approach. % \medskip % % \begin{texshade}{AQPpro.MSF} % \setends{AQP3.PRO}{203..235} % \residuesperline*{33} % \setsubfamily{3} % \showsubfamilylogo{top} \showlogoscale{leftright} % \namesubfamilylogo[others]{AQP3} % \namessf \namessl % \showruler{bottom}{AQP3.PRO} \rulersteps{1} % \hideseqs % \hideconsensus % \dofrequencycorrection % \end{texshade} % % Code:\medskip % % \vbox{% % \begin{verbatim} % \begin{texshade}{AQPpro.MSF} % \setends{AQP3.PRO}{203..235} % \residuesperline*{33} % \setsubfamily{3} % \showsubfamilylogo{top} \showlogoscale{leftright} % \namesubfamilylogo[others]{AQP3} % \namessf \namessl % \showruler{bottom}{AQP3.PRO} \rulersteps{1} % \hideseqs % \hideconsensus % \dofrequencycorrection % \end{texshade} % \end{verbatim}} % % % % % \subsection{Customization of the alignment output} % % Extensive possibilities are given to the user to customize % the final output of an alignment. Thus, all parameters defining the % appearance of letters can be changed individually for sequence % residues, names and numbering or the describing feature texts. % Additional manual shading can be applied to any region or % block of residues. Sequences are easily re-ordered, separated, hidden % or blanked out without recalculation of the entire alignment; % sections of the alignment can also be shown. % Numbering and rulers can be displayed and set to any value. % A powerful tool is the |\feature| % command which allows one to label stretches of residues with bars, % arrows, braces or any fill character and describing text. % Legends are set automatically if desired, but user commands % are also provided to build individual legends. % % % \newpage % \section{Format of alignment input files} % % \label{alignfilestruc} % % \TeXshade{} can handle two common alignment input formats, i.\,e.\ % the MSF format (\underline{m}ultiple \underline{s}equence % \underline{f}ormat) and the ALN format % (\underline{al}ig\underline{n}ment format). The MSF % format is used by |PILEUP| of the Unix GCG sequence % analysis package\footnote{For a description see % |http://gene.md.huji.ac.il/Computer/GCG9doc|}. Files in the % ALN format are produced by |CLUSTAL| which is % available for free for Unix, DOS and Macintosh. Further, upon % request, the FASTA format is supported since version 1.6. % In addition to the mentioned software many alignment programs have % export filters for the MSF, ALN or FASTA % format, e.\,g.\ |MACAW| produces ALN files. If % you are not sure whether your favorite sequence aligner % produces one of the required formats compare its output to % the following examples. \TeXshade{} determines the format from % the internal file structure, thus extensions like MSF, ALN % or FASTA % are not required. If you can choose the alignment format % MSF is recommended, because this format gives information % about the sequence type, i.\,e.\ peptide or nucleotide sequences, % and length (for the correct setting of gaps at the sequence end). % % \subsection{The MSF file format} % Files of this type are divided into a header section and the % multiple sequence alignment. The header may contain the % following components: % % % \begin{itemize} % \item[\textbf{File Type}:] (optional) The first header line % reads for nucleic acids alignments % |!!NA_MULTIPLE_ALIGNMENT 1.0| and for amino acid sequences % |!!AA_MULTIPLE_ALIGNMENT 1.0| (all uppercase). % \item[\textbf{Description}:] (optional) Informative text % describing what is in the file. % \item[\textbf{Dividing line}:] (required!) Must include the % following attributes: % \begin{itemize} % \item[|MSF|:] Displays the number of bases or residues in % the multiple sequence alignment. % \item[|Type|:] Displays the sequence type, `P' for a peptide % and `N' for a nucleotide alignment. % \item[|Checksum|:] Displays an integer value that % characterizes the contents of the file. % \item[|..|] The two periods act as a divider between the % descriptive information and the following % sequence information. % \end{itemize} % \item[\textbf{Name/Weight}:] (required!) Must include the name of % each sequence included in the alignment, as well as its % length, checksum and weight. % \item[\textbf{Two slashes} (|//|):] (required!) This separating % line divides the name/weight information from the % sequence alignment % \end{itemize} % % The alignment section consists of sequence blocks divided by an % empty line. Each sequence line starts out with the sequence name. % An example file is shown here: % \medskip % % \parindent-1mm % \begin{fmpage} % \begin{verbatim} % % AQP.MSF MSF: 87 Type: P May 1st, 1998 Check: 2586 .. % Name: AQP1.PRO Len: 66 Check: 1367 Weight: 1.00 % Name: AQP2.PRO Len: 58 Check: 2176 Weight: 1.00 % Name: AQP3.PRO Len: 83 Check: 1893 Weight: 1.00 % Name: AQP4.PRO Len: 63 Check: 3737 Weight: 1.00 % Name: AQP5.PRO Len: 59 Check: 3413 Weight: 1.00 % // % 1 45 % AQP1.PRO MAS........................EIKKKLFWRAVVAEFLAM % AQP2.PRO MW.........................ELRSIAFSRAVLAEFLAT % AQP3.PRO M.........NRCG.....EMLHIRYR......LLRQALAECLGT % AQP4.PRO MSDGAAARRWGKCGPPCSRESIMVAFKGVWTQAFWKAVTAEFLAM % AQP5.PRO MK........................KEVCSLAFFKAVFAEFLAT % % 45 87 % AQP1.PRO TLFVFISIGSALGFNYPLERNQTLVQDNVKVSLAFGLSIATL % AQP2.PRO LLFVFFGLGSALQWA...SS....PPSVLQIAVAFGLGIGIL % AQP3.PRO LILVMFGCGSVAQVVLSRGTHGGF....LTINLAFGFAVTLA % AQP4.PRO LIFVLLSVGSTINWG...GSENPLPVDMVLISLCFGLSIATM % AQP5.PRO LIFVFFGLGSALKWP...SA....LPTILQISIAFGLAIGTL % \end{verbatim} % \end{fmpage} % \bigskip % % \parindent0mm % \TeXshade{} extracts only the information from the file it % really needs. So, do not mind all the checksums listed % in the file---\TeXshade{} does not either. The same is true % for |Weight|. Required are the string |MSF:| % for the identification of the file format and |Type:| for the % determination of the sequence type (both in the dividing line), % further all |Name:| definitions and finally |//|. The MSF format % allows one to comment out sequences. This is done % by putting an exclamation point directly infront of the respective % |Name|. These sequences are neither displayed nor used for the % calculation of the consensus. This works for \TeXshade, too. % To comment out sequences without changing % the input file use the \TeXshade{} command % |\killseq{|\meta{seqref}|}| (\ref{kill}). % \medskip % % \parindent-1mm % \begin{fmpage}\label{commout} % \begin{verbatim} % % AQP.MSF MSF: 87 Type: P May 1st, 1998 Check: 2586 .. % Name: AQP1.PRO Len: 66 Check: 1367 Weight: 1.00 % !Name: AQP2.PRO Len: 58 Check: 2176 Weight: 1.00 % !Name: AQP3.PRO Len: 83 Check: 1893 Weight: 1.00 % Name: AQP4.PRO Len: 63 Check: 3737 Weight: 1.00 % Name: AQP5.PRO Len: 59 Check: 3413 Weight: 1.00 % // % 1 45 % AQP1.PRO MAS........................EIKKKLFWRAVVAEFLAM % AQP2.PRO MW.........................ELRSIAFSRAVLAEFLAT % AQP3.PRO M.........NRCG.....EMLHIRYR......LLRQALAECLGT % AQP4.PRO MSDGAAARRWGKCGPPCSRESIMVAFKGVWTQAFWKAVTAEFLAM % AQP5.PRO MK........................KEVCSLAFFKAVFAEFLAT % % 45 87 % AQP1.PRO TLFVFISIGSALGFNYPLERNQTLVQDNVKVSLAFGLSIATL % AQP2.PRO LLFVFFGLGSALQWA...SS....PPSVLQIAVAFGLGIGIL % AQP3.PRO LILVMFGCGSVAQVVLSRGTHGGF....LTINLAFGFAVTLA % AQP4.PRO LIFVLLSVGSTINWG...GSENPLPVDMVLISLCFGLSIATM % AQP5.PRO LIFVFFGLGSALKWP...SA....LPTILQISIAFGLAIGTL % \end{verbatim} % \end{fmpage} % \parindent0mm % \bigskip % % The sequence lengths given after |Len:| are not used by % \TeXshade. Due to the fact that most alignment programms calculate the % sequence length by summing up residues and additionally gaps which % is not really correct. In order to have the sequence break right % after the last residue without printing further gap symbols % \TeXshade{} counts the number of residues by itself. You can % also use the command |\seqlength| in the \TeXshade{} % environment to set the values manually if you do not trust a machine. % % \subsection{The ALN file format} % ALN files are quite similar to the above described MSF files. % They simply lack a defined header section. Nevertheless, % describing text is allowed before the alignment part. \TeXshade{} % determines the number of sequences and their names from the last % sequence block---so, no further text lines are allowed after this block! % Due to a lacking declaration in the file the sequence type has % to be set in the |texshade| environment by |\seqtype{|\meta{type}|}| % \label{Lseqtype} with `P' for peptide and `N' for nucleotide sequences; % for the example below: |\seqtype{P}|. If no |\seqtype| command % is used \TeXshade{} assumes a nucleotide sequence. % \bigskip % % \parindent-1mm % \begin{fmpage} % \begin{verbatim} % % profalign May 1st, 1998, 16:58 % % of AQPpro.MSF{} % % Muliple alignment parameter: % % Gap Penalty (fixed): 10.00 % Gap Penalty (varying): .05 % Gap separation penalty range: 8 % Percent. identity for delay: 0% % List of hydrophilic residue: GPSNDQEKRH % Protein Weight Matrix: blosom % % 10 20 30 40 % . . . . % AQP1.PRO MAS........................EIKKKLFWRAVVAEFLAM % AQP2.PRO MW.........................ELRSIAFSRAVLAEFLAT % AQP3.PRO M.........NRCG.....EMLHIRYR......LLRQALAECLGT % AQP4.PRO MSDGAAARRWGKCGPPCSRESIMVAFKGVWTQAFWKAVTAEFLAM % AQP5.PRO MK........................KEVCSLAFFKAVFAEFLAT % * . ** *. % % AQP1.PRO TLFVFISIGSALGFNYPLERNQTLVQDNVKVSLAFGLSIATL % AQP2.PRO LLFVFFGLGSALQWA...SS....PPSVLQIAVAFGLGIGIL % AQP3.PRO LILVMFGCGSVAQVVLSRGTHGGF....LTINLAFGFAVTLA % AQP4.PRO LIFVLLSVGSTINWG...GSENPLPVDMVLISLCFGLSIATM % AQP5.PRO LIFVFFGLGSALKWP...SA....LPTILQISIAFGLAIGTL % .. * .** . ** . % \end{verbatim} % \end{fmpage} % \bigskip % % The minimal contents of an ALN file are shown below; this % is fully sufficient. Many sequence alignment programs can % produce such an output. Have a look at |seqpup| by % \textsc{Don Gilbert} if you need a comprehensive conversion % program\footnote{Sorry, |seqpup| is much more!}. % \bigskip % % \parindent-1mm % \begin{fmpage} % \begin{verbatim} % % AQP1.PRO MAS........................EIKKKLFWRAVVAEFLAM % AQP2.PRO MW.........................ELRSIAFSRAVLAEFLAT % AQP3.PRO M.........NRCG.....EMLHIRYR......LLRQALAECLGT % AQP4.PRO MSDGAAARRWGKCGPPCSRESIMVAFKGVWTQAFWKAVTAEFLAM % AQP5.PRO MK........................KEVCSLAFFKAVFAEFLAT % % AQP1.PRO TLFVFISIGSALGFNYPLERNQTLVQDNVKVSLAFGLSIATL % AQP2.PRO LLFVFFGLGSALQWA...SS....PPSVLQIAVAFGLGIGIL % AQP3.PRO LILVMFGCGSVAQVVLSRGTHGGF....LTINLAFGFAVTLA % AQP4.PRO LIFVLLSVGSTINWG...GSENPLPVDMVLISLCFGLSIATM % AQP5.PRO LIFVFFGLGSALKWP...SA....LPTILQISIAFGLAIGTL % \end{verbatim} % \end{fmpage} % \bigskip % % \subsection{The FASTA file format} % In FASTA files each sequence is led % by a single description line starting with a `|>|'. \TeXshade{} uses % the first word delimited by the leading `|>|' and a space as % the sequence name. If no descriptive text is present \TeXshade{} % generates a sequence name consisting of `|seq|' plus a consecutive % number. The lines following the description line % contain the sequence. % \bigskip % % \begin{fmpage} % \begin{verbatim} % % >AQP1.PRO % MAS........................EIKKKLFWRAVVAEFLAM % TLFVFISIGSALGFNYPLERNQTLVQDNVKVSLAFGLSIATL % % >AQP2.PRO % MW.........................ELRSIAFSRAVLAEFLAT % LLFVFFGLGSALQWA...SS....PPSVLQIAVAFGLGIGIL % % >AQP3.PRO % M.........NRCG.....EMLHIRYR......LLRQALAECLGT % LILVMFGCGSVAQVVLSRGTHGGF....LTINLAFGFAVTLA % % >AQP4.PRO % MSDGAAARRWGKCGPPCSRESIMVAFKGVWTQAFWKAVTAEFLAM % LIFVLLSVGSTINWG...GSENPLPVDMVLISLCFGLSIATM % % >AQP5.PRO % MK........................KEVCSLAFFKAVFAEFLAT % LIFVFFGLGSALKWP...SA....LPTILQISIAFGLAIGTL % \end{verbatim} % \end{fmpage} % \bigskip % % % \parindent0mm % \newpage % \section{Use of a \TeX{}shade parameter file} % % \label{paramfilestruc} % % Using predefined parameter files for repeatedly occuring situations % can save a lot of typing and makes the output throughout the % publication or presentation more consistent. Further, such % files are an easy way to exchange self-defined shading % modes or new color schemes (i.\,e.\ for a satisfying grayscale output) % with other users. If you have created a % parameter file, which you think is of interest for others, please % submit it to me\footnote{|ebeitz@pharmazie.uni-kiel.de|} as an e-mail % attachment together with a short % description. I will take care of those files and post them---with % a reference to the author---together with the next \TeXshade{} % distribution to make them available for all interested users. % % No special file format is required for parameter % files. \TeXshade{} simply calls the file using the |\input| % command right after resetting all parameters to default. An % example parameter file is present containing the standard % parameters of \TeXshade{} called |texshade.def|. This file can be % changed freely and can be used as a template for the creation of % personal parameter files. % % Five steps are executed by \TeXshade{} when % processing the |texshade| environment: % % \bigskip % \begin{minipage}{12cm} % |\begin{texshade}[|\meta{parameterfile}|]{|\meta{alignmentfile}|}| % % \begin{enumerate} % \item Analysis of the \meta{alignmentfile}; determination of % the number of sequences and sequence names % % \item Setting parameters to default % % \item Setting parameters to the definitions of the % \meta{parameterfile}, if existent % % \item Execution of further \TeXshade{} commands within the % evironment, if existent % % \parindent-1cm % \medskip % |\end{texshade}| % % \parindent0cm % \item Loading and setting the alignment on a line by line basis % \end{enumerate} % \end{minipage} % % \newpage % \section{\texttt{texshade} user commands} % % The \TeXshade{} package must be loaded by the |\usepackage| % command in the document header section. % \medskip % % \quad|\usepackage[|\meta{option}|]{texshade}| % \medskip % % Then, the |texshade| environment is ready to use as described % in \ref{tsenvironment}. See also section \ref{paramfilestruc} for % a description of the optional parameter file. All other % commands provided by \TeXshade{} (except |\molweight|, % |\charge| [\ref{molcharge}] and |\shadebox| [\ref{Lshadebox}]) must % be used within the |texshade| environment. % % % % \subsection{Using predefined shading modes} % % \label{predef} % % \label{Lshadingmode} % If no |\shadingmode| command is given in the |texshade| % environment the default shading mode (\emph{identical}, see % \ref{ident}) is active. For the selection of one of the other % predefined shading modes the following command is provided. % \bigskip % % \quad |\shadingmode[|\meta{option}|]{|\meta{mode}|}| % \bigskip % % You can choose from four shading modes and declare one option % which depends on the selected mode. % % \begin{enumerate} % % \item |\shadingmode[|\meta{allmatchspecial/number}|]{identical}| % % There is not much to explain here (see \ref{ident}). Use the % option |allmatchspecial| to shade positions with a special color % where all residues are identical. Or use a percentage number % (0--100) as an option to set an additional threshold for highly % conserved residues, e.\,g.\ |\shadingmode[90]{identical}|. % \label{Lallmatchspecial}|\allmatchspecial| can also be % used as a command with or without an optional parameter for % setting the high conservation threshold. As both, option or command % |allmatchspecial| is only active in the \emph{identical} and % \emph{similar} shading modes. % % \label{Lshadingcolors} % One can choose from five predefined shading color schemes with % the command % |\shadingcolors{|\meta{scheme}|}|. The sets are named `blues' % (used in the example, \ref{ident}), `reds', `greens', % `grays' and `black'. Default is |\shadingcolors{blues}|. Further, the colors % for the non matching, the % conserved and all matching (or highly conserved) residues can be set individually % plus the letter case (lower or upper) or any character % can be chosen: \label{Lnomatchresidues} % \label{Lconservedresidues} % \label{Lallmatchresidues} % \bigskip % % |\nomatchresidues{|\meta{res.col.}|}{|\meta{shad.col.}|}{|\meta{case}|}{|\meta{style}|}| % % |\conservedresidues{|\meta{res.col.}|}{|\meta{shad.col.}|}{|\meta{case}|}{|\meta{style}|}| % % |\allmatchresidues{|\meta{res.col.}|}{|\meta{shad.col.}|}{|\meta{case}|}{|\meta{style}|}| % \bigskip % % For how to handle colors for the foreground \meta{res.col.} and % the background \meta{shad.col.} see section \ref{colors}. % The third parameter \meta{case} tells \TeXshade{} to print the % corresponding residue as a lowercase or an uppercase letter or % even to print any other character. Finally, the \meta{style} % parameter tells \TeXshade{} which shape to use for the letters. % Use one of the following styles % for \meta{style}. % % \begin{center} % \begin{tabular}{cl} % \meta{style} & \emph{effect} \\ \hline % |bf| & bold face series\\ % |md| & normal series \\ % |up| & upright shape (normal shape)\\ % |it| & italics shape \\ % |sl| & slanted shape \\ % |rm| & modern roman family \\ % |sf| & sans serif family \\ % |tt| & typewriter family \\ % \end{tabular} % \end{center} % \medskip % % In order to change only some % of the parameters it is sufficient to declare these % and use empty braces for the others. Examples: % \bigskip % % \quad|\conservedresidues{White}{Blue}{upper}{bf}|: the conserved % residues are printed as bold face white uppercase letters on blue. % \bigskip % % \quad|\nomatchresidues{}{}{{$\bullet$}}{}|: instead of the non % matching residues a `$\bullet$' is printed. The colors and style % are not changed. % Note the double curly braces which make \TeXshade{} % interpret this complex symbol description as one single % character. % \bigskip % % % \item |\shadingmode[|\meta{allmatchspecial/number}|]{similar}| % % \label{Lsimilarresidues} % See \ref{similar} for an example output and an explanation % of the shading. In addition to the described commands % for changing shading colors this shading mode provides % the command |\similarresidues|. % Use it in analogy to the commands above. % % \label{Lpepsims}\label{Lpepgroups} % \label{LDNAsims}\label{LDNAgroups} % How does \TeXshade{} know which residues are % considered to be similar? These definitions are set by two command % couples, i.\,e.\ % |\pepsims|,|\pepgroups| for peptides and % |\DNAsims|,|\DNAgroups| for nucleotides. With |\pepsims| and % |\DNAsims| residues are defined which are similar to the % consensus residue. Examples: % % \quad |\pepsims{S}{TA}|\quad If a serine is the consensus % residue then all threonins and alanines at this % position are shaded in the color for similars. This % definition does \emph{not} imply that threonine and % alanine are similar to each other! This becomes % obvious when you inspect the next definition: % % \quad |\pepsims{T}{S}|\quad Serine but not alanine is declared % to be similar to threonine. % % What happens if there is no consensus residue? How does % \TeXshade{} decide if a group of similars is greater than % the threshold? For this groups are pre-defined: % % \quad |\pepgroups{FYW,ILVM,RK,DE,GA,ST,NQ}| This command allows % one to set up to nine groups of similars, separated by commas. % Each residue can belong to only one group. If one residue % is assigned to several groups only the last assignment is % carried out. % % \quad |\DNAgroups{GAR,CTY}| This command is used in analogy to % the amino acid groups. Here, two ambiguity codes (`R' for % pu\underline{r}ine base and `Y' for p\underline{y}rimidine % base) are assigned in addition. % % Residues which do not appear in any of the four commands are % considered not to belong to a group. The default % settings for similars are listed below: % \bigskip % % \begin{verbatim} % \pepgroups{FYW,ILVM,RK,DE,GA,ST,NQ} % % \pepsims{F}{YW} % Y and W are similar to F % \pepsims{Y}{WF} % W and F are similar to Y % \pepsims{W}{YF} % Y and F are similar to W % % \pepsims{I}{LVM} % L, V and M are similar to I % \pepsims{L}{VMI} % V, M and I are similar to L % \pepsims{V}{MIL} % M, I and L are similar to V % % \pepsims{R}{KH} % K and H are similar to R % \pepsims{K}{HR} % H and R are similar to K % \pepsims{H}{RK} % R and K are similar to H % % \pepsims{A}{GS} % G and S are similar to A % \pepsims{G}{A} % A (but not S) is similar to G % % \pepsims{S}{TA} % T and A are similar to S % \pepsims{T}{S} % S (but not A) is similar to T % % \pepsims{D}{EN} % E and N (but not Q) are similar to D % \pepsims{E}{DQ} % D and Q (but not N) are similar to E % \pepsims{N}{QD} % Q and D (but not E) are similar to N % \pepsims{Q}{NE} % N and E (but not D) are similar to Q % % \DNAgroups{GAR,CTY} % % \DNAsims{A}{GR} % G and R are similar to A % \DNAsims{G}{AR} % A and R are similar to G % \DNAsims{R}{AG} % A and G are similar to R % % \DNAsims{C}{TY} % T and Y are similar to C % \DNAsims{T}{CY} % C and Y are similar to T % \DNAsims{Y}{CT} % C and T are similar to Y % \end{verbatim} % % % \item |\shadingmode[|\meta{filename}|]{T-Coffee}| % % Enter a \meta{filename} to load the shading % information from a |T-Coffee| |score_ascii| file (|www.tcoffee.org|); % see example in \ref{TCoffee}. Make sure % that the alignment file specified in the |\texshade| command % and this shading file correspond to each other. % % If you do not enter a \meta{filename} here, a separate % command |\includeTCoffee{|\meta{filename}|}| must be used. % % |T-Coffee| shading can also be used in the consensus % p.\,\pageref{Lshowconsensus} and in the feature lines, % in particular color scales and bar plots p.\,\pageref{Lgraphs}, % for the display of shading information. % % % \item |\shadingmode[|\meta{seqref}|]{diverse}| % % \ref{diverse} depicts an example alignment. Choose the % number or the name of the sequence \meta{seqref} which will be treated % as the consensus and to which the other sequences are compared. % If no \meta{seqref} is declared the first sequence is set as % consensus (\meta{seqref} = 1). % % Standard definitions for |diverse| % mode are: % % \begin{verbatim} % \nomatchresidues{Black}{White}{lower}{up} % \similarresidues{Black}{White}{lower}{up} % \conservedresidues{Black}{White}{{.}}{up} % \allmatchresidues{Black}{White}{{.}}{up} % \gapchar{-} % \end{verbatim} % % After calling |\shadingmode{diverse}| these commands can be % used to redefine the |diverse| mode settings (mind the double % curly braces around the dot-symbol!). % % \item |\shadingmode[|\meta{type}|]{functional}|\label{funcdef} % There are seven different functional shading modes available for % peptide sequences; nucleotide sequences can not be shaded due % to functional aspects. Five of \TeXshade's functional modes % correspond to the four `alphabets' employed by \textsc{Karlin} % and \textsc{Ghandour} for peptide alignments [2] or by the % rasmol software. Additional % `alphabets' to the standard 20-letter array of amino acids % can highlight peptide similarities which were otherwise not visible. % For the `alphabet' definitions see below: % % \begin{itemize} % \item \meta{type} = |charge|\quad Acidic (D, E) and basic (H, % K, R). % % \item \meta{type} = |hydropathy|\quad Acidic and basic (as % above), polar uncharged (C, G, N, Q, S, % T, Y) and hydrophobic nonpolar (A, F, I, L, M, % P, V, W), see also \textsc{Kyte} and % \textsc{Doolittle} [3]. % % \item \meta{type} = |structure|\quad External (D, E, H, K, N, Q, R), % internal (F, I, L, M, V) and ambivalent (A, C, % G, P, S, T, W, Y). % % \item \meta{type} = |chemical|\quad Acidic (D, E), aliphatic % (I, L, V), aliphatic (small) (A, G), % amide (N, Q), aromatic % (F, W, Y), basic (H, K, R), hydroxyl % (S, T), imino (P) and sulfur (C, M). % % \item \meta{type} = |rasmol|\quad (D, E), (K, R, H), (F, Y, W), % (A, G), (C, M), (S, T), (N, Q), (I, L, V), % (P). % % \end{itemize} % % The two modes described below highlight sidechain sizes and % hydrophobicity, respectively, according to \textsc{Rose} % \emph{et al.}\ [4,5]. Standard area stands for the surface area % of the residue in \AA$^2$, i.\,e. it is a measure for the size % of a residue's sidechain. The accessible area value (also in % \AA$^2$) gives information about the size of the surface area % which is accessible by solvent molecules within the folded % protein. A very small area means that the residue is % strongly buried and is thus very hydrophobic. Hydrophilic % residues in turn possess large accessible areas due % to their prefered location at the protein surface. Therefore, % this kind of shading provides another method, in addition % to |hydropathy| and |structure|, for the % visualization of structural protein properties. % % \begin{itemize} % % \item \meta{type} = |standard area|\quad for the area values % see legend of the alignment in \ref{starea} % % \item \meta{type} = |accessible area|\quad for values see % \ref{accarea} % % \end{itemize} % % \label{Lclearfuncgroups} % If no \meta{type} or an unknown \meta{type} is designated as option % all functional groups and shading colors are cleared. This is % also achieved by the command % |\clearfuncgroups|. With all groups cleared one can start to % build new shading modes from scratch. How to do this is explained % in the next section. % % \label{Lfuncshadingstyle} % In order to exchange the colors but to keep the group definitions % and descriptions the command % |\funcshadingstyle| can be % employed. Usage: % \medskip % % \quad|\funcshadingstyle{|\meta{residue}|}{|\meta{res.col.}|}{|\meta{shad.col.}|}| % % \hfill|{|\meta{case}|}{|\meta{style}|}| % \medskip % % \meta{residue} is one representative of the whole amino acid group. The % colors which are declared by the next four parameters are used % for all residues in this group. \meta{case} and \meta{style} are % as described for example in |\nomatchresidues|. % \end{enumerate} % % With |\shadeallresidues| \label{Lshadeallresidues} the % threshold is ignored and % all residues are shaded due to their group assignment. % % \subsection{Creating new functional shading modes} % % The grouping of amino acids due to other properties can make sense as % suggested by \textsc{Karlin} and \textsc{Ghandour} [2], e.\,g.\ % physical properties (molecular weight, shape), kinetic properties % (reaction velocity, Michaelis-Menton constant), or structure % ($\alpha$-helices, $\beta$-sheets, turns). % % \label{Lfuncgroup} % New amino acid groups are defined with the % |\funcgroup| command. This command needs six parameters: % \medskip % % \quad|\funcgroup{|\meta{descr}|}{|\meta{residues}|}{|\meta{res.col.}|}{|\meta{shad.col.}|}| % % \hfill|{|\meta{case}|}{|\meta{style}|}| % \medskip % % \meta{descr} contains descriptive text which is displayed in the legend. % The second parameter \meta{residues} holds the amino acids to be % grouped. The colors for the foreground and background are set % with the following two parameters, the case and style is declared by the % last parameters. The example below defines a % funcional group named `acidic ($-$)' containing the amino acids % aspartic and glutamic acid with white letters on a red background: % \bigskip % % \quad|\funcgroup{acidic ($-$)}{DE}{White}{Red}{upper}{up}| % \bigskip % % For the usage of colors see section \ref{colors}. Up to nine % individual groups can be defined. New groups are simply added to the % already existing groups, i.\,e.\ if an extension of the group % definitions of an existing shading mode is desired there is % no need to clear these groups und re-define them again. Just % add the new groups with the |\funcgroup| command. To create % completely new modes use the command % |\shadingmode{functional}| without an option % \emph{before} setting the new groups. The new definitions are active % only in the functional shading mode---so be sure to % have it switched on before setting the new groups. % Remember, |\shadingmode{functional}| without an optional parameter % clears all groups defined before, see above. The following example % shows the definitions needed to produce an output which is identical % to the functional mode `charge': % \bigskip % % \quad|\begin{texshade}{|\meta{alignmentfile}|}| % \medskip % % \quad\quad |\shadingmode{functional}| % % \quad\quad |\funcgroup{acidic ($-$)}{DE}{White}{Red}{upper}{up}| % % \quad\quad |\funcgroup{basic ($+$)}{HKR}{White}{Blue}{upper}{up}| % \medskip % % \quad|\end{texshade}| % % % \subsection{Appearance of the consensus line} % % \label{Lthreshold} % An important parameter for the calculation of the consensus is the % threshold percentage. Default setting is 50\%, i.\,e.\ to become % the consensus residue more than half of the residues at this % position must be identical or similar, depending on the shading % mode. Any percentage between 0 and 100 is allowed and can be % set with % |\threshold{|\meta{percentage}|}|, e.\,g.\ |\threshold{50}|. % % Additionally, an optional parameter can be set, e.\,g.\, % |\threshold[90]{50}|, to label residues that are highly conserved % in a special color (see example on page \pageref{ident}). % % \label{Lconstosingleseq} % Another possibility is to set one sequence of the alignment % as consensus and % compare the other sequences to this one. Therefore, the % command % |\constosingleseq{|\meta{seqref}|}| is provided. The % \meta{seqref} selects the sequence to be used as consensus % (numbering according to the appearance in the alignment file; % top sequence is number~1, or use the sequence name). % Nevertheless, the threshold percentage is also taken into % account, i.\,e.\ with a threshold of 50\% half % of the sequences must be identical or similar compared to the % specified consensus sequence in order to be shaded. % \label{Lconstoallseqs} With |\constoallseqs| the % consensus is calculated considering all sequences (the case % described in the paragraph above). % % \label{Lshowconsensus}\label{Lhideconsensus} % \label{Lnameconsensus} % Consensus lines are displayed either on the top or at the bottom % of the alignment by calling % \medskip % % |\showconsensus[|\meta{color/scale}|[,|\meta{color/scale}|]]{|\meta{position}|}| % \medskip % % with % \meta{scale} |Gray|, |BlueRed|, |RedBlue|, |GreenRed|, |RedGreen|, % |ColdHot| (recommended), |HotCold|, or |T-Coffee| \ref{TCoffee}, and \meta{position} |top| % or |bottom|. % % The first color defines the foreground, i.e. the letters, the % second color---if specified---defines the background. % If a color scale is named the consensus will be shaded according % to the level of sequence conservation. For an example see page % \pageref{shadecons}. You can find more information on color scales % on page \pageref{Lgraphs}. These scales can be exported as a Pymol % [8] \label{Lexportconsensus} % script by |\exportconsensus[|\meta{filename}|]{|\meta{seqref}|}|. % If no \meta{filename} is specified |export.txt| will be used. The % generated file can be opened in Pymol in order to shade a 3D model % of the sequence \meta{seqref}. % % To hide the consensus use % |\hideconsensus|. The consensus % line is named `consensus' in english texts, `consenso' in spanish % or `Konsensus' if the |german.sty| is used. With % |\nameconsensus{|\meta{name}|}| any name can be set. % % \label{Ldefconsensus} % You can tell \TeXshade{} which symbols or letters to use in % the consensus line for different matching qualities by % \bigskip % % \quad|\defconsensus{|\meta{symbol1}|}{|\meta{symbol2}|}{|\meta{symbol3}|}|. % \bigskip % % The following parameters are allowed for symobols 1--3: % % \begin{enumerate} % % \item \meta{symbol1} = no match symbol (if below threshold) % % \begin{itemize} % \item any character or letter % \item |{}| (empty braces) for blank space % \end{itemize} % % \item \meta{symbol2} = conserved symbol (if threshold is exceeded) % % \begin{itemize} % \item |upper| (prints the consensus residue in uppercase) % \item |lower| (prints the consensus residue in lowercase) % \item any character or letter % \item |{}| (empty braces) for blank space % \end{itemize} % % \item \meta{symbol3} = highly conserved symbol (if % % \hfill|\allmatchspecial| is active) % % \begin{itemize} % \item see \meta{symbol2} % \end{itemize} % % \end{enumerate} % % Example: |\defconsensus{{}}{*}{upper}| does not show non matching % residues in the consensus line, marks conserved residues % with `|*|', and displays the uppercase letter of the consensus % residue at positions with high conservation. % % % \label{Lconsensuscolors} % Finally, the colors of the above defined symbols are adjustable % by the command: % % \begin{tabbing} % \quad|\consensuscolors|\=|{|\meta{res.col.1}|}{|\meta{shad.col.1}|}|\\ % % \>|{|\meta{res.col.2}|}{|\meta{shad.col.2}|}|\\ % % \>|{|\meta{res.col.3}|}{|\meta{shad.col.3}|}|\\ % \end{tabbing} % % The color definitions are in the same order as in the % |\defconsensus| command: % % \begin{enumerate} % % \item \meta{res.col.1} = no match residue color (if below threshold) % % \meta{shad.col.1} = no match background color % % \item \meta{res.col.2} = conserved residue color (if threshold is exceeded) % % \meta{shad.col.2} = conserved background color % % \item \meta{res.col.3} = highly conserved residue color (if % % \hfill|\allmatchspecial| is active) % % \meta{shad.col.3} = highly conserved background color % % \end{enumerate} % % For colors which are not to be changed empty braces can be used. % % Example:\medskip % % \quad|\consensuscolors{}{}{Blue}{White}{Red}{Green}| % \medskip % % Non matching symbol colors are not changed, % conserved residues are displayed blue on white and highly conserved residues % appear as red symbols on a green background in the % consensus line. % % \subsection{Display of logos} % % \subsubsection{Sequence logos} % % \label{Lshowsequencelogo}\label{Lhidesequencelogo} % In a sequence logo [7], the information content $I(P_i)$ of % each alignment position $i$ is defined as % % \[ % I(P_i) = \log_2 \vert\Sigma\vert + \sum P_{ij} \cdot \log_2 P_{ij} % \] % % \noindent % with $\vert\Sigma\vert$ being the cardinality of the used alphabet, % i.\,e. 4 for DNA and 20 for protein sequences, and $P_{ij}$ % being the frequency of residue $j$ at this position. Each position % is displayed as a stack of residue symbols whose heights % represent their proportion of the information content (example on % p.\pageref{logo}). % % The display of sequence logos can be either on the top or at the bottom % of a nucleotide or protein alignment. Logos will be shown after the % command: |\showsequencelogo[|\meta{colorset}|]{|\meta{top/bottom}|}|. If no optional % \meta{colorset} is selected the residues will be shaded as follows:\medskip % % \begin{itemize} % \item Nucleotide sequences % % \begin{itemize} % \item[G]: Black % \item[A]: Green % \item[T,U]: Red % \item[C]: Blue % \end{itemize} % % % \item Protein sequences (similar to rasmol) % % \begin{itemize} % \item[D,E]: Red % \item[C,M]: Yellow % \item[K,R]: Blue % \item[S,T]: Orange % \item[F,Y]: MidnightBlue % \item[N,Q]: Cyan % \item[G]: LightGray % \item[L,V,I]: Green % \item[A]: DarkGray % \item[W]: CarnationPink % \item[H]: CornflowerBlue % \item[P]: Apricot % \item[B,Z]: LightMagenta % \end{itemize} % \end{itemize} % % Optional color sets correspond to the functional shading modes % |chemical|, |rasmol|, |hydropathy|, |structure|, |standard area|, % |accessible area| (see p.\pageref{funcdef}). The |\showsequencelogo| % command can be reversed by |\hidesequencelogo|. % % \label{Llogocolor}\label{Lclearlogocolors} % Logo colors can be turned to `Black' with the command % |\clearlogocolors[|\meta{color}|}| with the optional parameter % not set. The optional parameter can be used to set all % residue colors to \meta{color}, e.g.\ |\clearlogocolors[Blue]|. % User specific logo color sets are defined by using % |\logocolor{|\meta{residues}|}{|\meta{color}|}|, e.g.\ % |\logocolor{DE}{Red} \logocolor{CM}{Yellow}| etc. % % \label{Ldofrequencycorrection}\label{Lundofrequencycorrection} % It is common practice for protein sequence logos to correct % amino acid frequencies to the background frequency in the % alignment, which usually differs from the equal distribution % of 5\% for each residue. Frequency correction can be turned on % by |\dofrequencycorrection| and off by |\undofrequencycorrection|. % % \label{Llogostretch}The vertical extent of the logo can be changed by % |\logostretch{|\meta{factor}|}|, e.g.\ |\logostretch{1.5}|. % The width of the logo characters is dependent on the character % width set for the alignment, see |\charstretch| on p.\pageref{Lcharstretch}. % % \label{Lshowlogoscale}\label{Lhidelogoscale}Finally, the bit-scale % can be turned off and on using |\hidelogoscale| and % |\showlogoscale[|\meta{color}|]{|\meta{position}|}|, respectively, with % \meta{position} |left|, |right|, or |leftright| and an optional % \meta{color}. % \label{Lnamesequencelogo} % A name for the sequence logo can be set, which is displayed % next to the scale by |\namesequencelogo{|\meta{name}|}|. % % % \subsubsection{Subfamily logos} % % Subfamily logos provide a novel tool to visualize % subfamily-specific sequence deviations at alignment positions with % a high information content in an intuitive way [14]. % % This is achieved by subtracting from the frequency of a residue within % a pre-defined subset of sequences, i.\,e. a subfamily, the frequency of % this residue in the remaining set of sequences. The difference is then % weighted by the information content, see above section on sequence logos. % An example is shown on p.\pageref{sublogo}. % % Subtraction of frequencies produces values from $-1$ to $1$. Positive % values correspond to residues which are characteristic for the subfamily % (shown upright in the output), negative values to those that are typical % for the remaining sequences (shown upside-down). Positions with an equal % distribution of the residue result in a zero value. % % \label{Lshowsubfamilylogo}\label{Lhidesubfamilylogo}\label{Lsetsubfamily} % Subfamily logos are displayed analogous to sequence logos by the command % |\showsubfamilylogo[|\meta{colorset}|]{|\meta{top/bottom}|}| and hidden by % |\hidesubfamilylogo|. To calculate a subfamily logo, it is further required % to define a subfamily within the alignment by % |\setsubfamily{|\meta{seqrefs}|}|, e.g. |\setsubfamily{1-10,20,AQP3}|. % % For coloring residues, display/stretching of the scales, and frequency % correction the same commands as for sequence logos apply with two exceptions. % \label{Lshownegatives}\label{Lhidenegatives} % First, subfamily logos contain negative values, which can be displayed % |\shownegatives[|\meta{weak, medium, strong}|]| or hidden % |\hidenegatives|. Without the optional parameter negative residues will % be tinted by 50\%, i.e. |medium|. This greatly improves readability. % \label{Lnamesubfamilylogo} % Second, a name for the subfamily logo is set by % |\namesubfamilylogo[|\meta{neg.name}|]{|\meta{pos.name}|}| with a required % name for the positive part of the logo and an optional name for the negative % part. % % \label{Lrelevance}\label{Lshowrelevance}\label{Lhiderelevance} % In order to better recognize relevant positions in the subfamily logo, a % bit-value can be set above which the deviation is considered relevant % by the command |\relevance{|\meta{bit-value}|}|. If this command is % not given 2.321\,bit is assumed for proteins, i.\,e. % $\log_2 5$, and 1\,bit for DNA, i.\,e. $\log_2 2$. Such positions will % be labeled by % |\showrelevance[|\meta{color}|]{|\meta{symbol}|}|, e.\,g. % |\showrelevance[Blue]{$\nabla$}|. The symbol will be hidden with % |\hiderelevance|. % % \subsection{Appearance of the sequence lines} % % \label{seqlines} % % \subsubsection{Names, numbers and gaps} % \label{Lshownames}\label{Lshownumbering} % Many parameters that influence the appearance of the actual sequence % lines can be changed for customization. % Thus, the sequence names can be shown colored via \meta{color} % either left or right by % \medskip % % \quad|\shownames[|\meta{color}|]{|\meta{position}|}| % \medskip % % with \meta{position} set to |left| or |right|. The numbering can be % displayed either left or right and even on both sides by % \medskip % % \quad|\shownumbering[|\meta{color}|]{|\meta{position}|}| % \medskip % % with \meta{position} |left|, |right| or |leftright|. Both, % names and numbering can be displayed on the same side. % \label{Lnamescolor}\label{Lnumberingcolor} % The colors can also be set with |\namescolor{|\meta{color}|}| and % |\numberingcolor{|\meta{color}|}|, respectively. % % \label{Lnameseq} % \TeXshade{} uses the sequence names from the % alignment input file. This can cause some % problems during the \TeX-run when special characters are present % in those names! \TeXshade{} does not accept the following characters % in sequence names: |\ { } @| spaces and the tilde. Those have to be replaced in % the input file. The characters |#| and |%| can only be used with a % leading backslash, e.\,g. |\#|. This must also be changed in the % input file. All other special characters should be displayed % properly. % % Sequence names that are accepted by \TeXshade{} can further be % changed in the |texshade| environment: % \medskip % % \quad|\nameseq{|\meta{seqref}|}{|\meta{name}|}| % \medskip % % \meta{seqref} selects the sequence whose name is to be changed. % The basis for the \meta{seqref} is the appearance in % the alignment input file with the top sequence = 1, or the old % name. % \label{Lnamecolor}\label{Lnumbercolor} % In order to change the colors only of some sequence names or numbers % the commands % |\namecolor{|\meta{seq1}|, ... ,|\meta{seq n}|}{|\meta{color}|}| and % |\numbercolor{|\meta{seq1}|, ... ,|\meta{seq n}|}{|\meta{color}|}| % are provided. % % \label{Lhidenames}\label{Lhidename} % \label{Lhidenumbering}\label{Lhidenumber} % In order to hide all names or the numbering use the command % |\hidenames| or |\hidenumbering|. If only the names or numbers of % some sequences should be hidden apply % % |\hidename{|\meta{seq1}|, ... ,|\meta{seq n}|}| or % % |\hidenumber{|\meta{seq1}|, ... ,|\meta{seq n}|}|, respectively. % % \label{Lstartnumber} \label{Lallowzero} \label{Ldisallowzero} % In some situations, e.\,g.\ when only sections of sequences are % displayed, one % may not want to have the residue numbering start out with number~1. % The command % |\startnumber[|\meta{start..stop}|]{|\meta{seqref}|}{|\meta{startnumber}|}| % allows one to set the starting number of any sequence to any value % incl.\ negative values but except `0' which is not usually used in % sequence numbering (the transition from negative to positive % values is like this: \ldots\ $-2$, $-1$, 1, 2 \ldots). If, however, % the use of the number `0' is wanted as sometimes in sequence logos % this can be turned on by |\allowzero| and off with |\disallowzero|. % The optional parameter can be used to truncate the sequence display % to a certain section (see also |\setends| below). % % \label{Lseqlength} % \TeXshade{} needs to know the correct length of the sequences % to be able to break them right after the last residue. If % MSF files are used as an input the length is already given % but the calculation is usually wrong because the gaps are % also counted. Thus, \TeXshade{} counts the number of residues % during each run by itself and stores the values in the |.aux| file. That % means that it needs two runs to get the numbers right. Again, % this is only important if the gap symbol after the sequence end % should be suppressed, see below (|\hideleadinggaps|). % % If you know the correct length of the sequences you can use the % command % \medskip % % \quad|\seqlength{|\meta{seqref}|}{|\meta{length}|}| % \medskip % % in order to set the values by hand and have the gaps break % properly already in the first \TeX{} run. % \medskip % % Example: |\seqlength{1}{346}| means that sequence no.~1 is 346 % residues long. % % % \label{Lsetends} % \TeXshade{} can display a section of the complete alignment % without the need to edit the alignment input file or even % to re-calculate % the entire alignment. This allows one to use one single % alignment of the full length proteins or open reading frames for % multiple visualizations of different sections in a document as % done in this manual. Thus, the file |AQPpro.MSF| contains % the full-length multiple protein alignment of five aquaporins but % only sections are displayed as examples in % \ref{ident} through \ref{accarea}. The definition of a section % is done by % \medskip % % \quad|\setends[|\meta{startnumber}|]{|\meta{seqref}|}{|\meta{start..stop}|}|. % \medskip % % Again, \meta{seqref} is the sequence number based on the % appearance in the alignment file, or the name; further, in order to use % the consensus as a measure for the sequence section the % string `|consensus|' as \meta{seqref} is accepted. The % specified sequence is truncated at % positions \meta{start} and \meta{stop}. All other % sequences are cut accordingly. If the number of the first % residue in the sequence is set to a new value with the % |\startnumber| command (s.\,a.) this is taken into account. The % \meta{startnumber} can be set as an optional parameter directly % in the |\setends| command as well. % \medskip % % Some examples: % \medskip % % \quad a) |\setends{1}{21..100}| % \medskip % % \quad b) |\startnumber{1}{101} \setends{1}{121..200}| % \medskip % % Both commands select the same sequence section from the alignment but % numbering for sequence 1 starts at position~21 in the first example and at % position~121 in the latter. % \medskip % % \quad c) |\setends[101]{1}{121..200}| equals example b. % \medskip % % \medskip % % \quad d) |\startnumber[121..200]{1}{101}| also equals example b. % \medskip % % \medskip % % \quad e) |\setends{consensus}{21..100}| % \medskip % % This may describe a very different section of the multiple % sequence alignment because the consensus counts every position % including gaps. % % \label{Lshowruler}\label{Lhideruler} % \label{Lrulersteps}\label{Lrulercolor} % \label{Lrotateruler}\label{Lunrotateruler} % \label{Lnamerulerpos} % Another possibility to label sequence positions is to switch % on a ruler on the top or at the bottom of the sequence block % using \label{ruler} % |\showruler[|\meta{color}|]{|\meta{position}|}{|\meta{seqref}|}|. % The residue ruler of one sequence \meta{seqref} or the consensus % (declare `|consensus|' as \meta{seqref}) can be % displayed at \meta{position} |top| or |bottom|. % The ruler is hidden with |\hideruler|. The steps between two % numbers are set by |\rulersteps{|\meta{number}|}|. If the steps % are set to be very close ($< 4$) or when every position is numbered, the % numbering is automatically rotated by 90$^\circ$. Using |\rotateruler| % and |\unrotateruler| this can be done and undone manually. % In order to change the % ruler color use the optional parameter or the command % |\rulercolor{|\meta{color}|}|. Also, the label and its color at individual % ruler positions can be changed by the user to a string using % |\namerulerpos{|\meta{number}|}{|\meta{text}|[|\meta{color}|]}| % (see example on p.\ \pageref{ras}). % % \label{Lgapchar}\label{Lgaprule} % \label{Lgapcolors}\label{gapchar} % Further, the symbol which is displayed in sequence gaps is freely % selectable with % |\gapchar{|\meta{symbol}|}|. \meta{symbol} can be any character % or symbol. If math symbols are to be used math mode must be % activated by |$| characters, i.\,e. |\gapchar{{$\triangle$}}|. % Note the double curly braces in the last command. Everytime a % `complex' character is used, i.\,e. a character definition consisting % of more than one letter, it must be braced in order to be interpreted as one % character. One exception is |\gapchar{rule}|; with this % parameter lines are drawn in the sequence gaps with a certain % thickness defined by |\gaprule{|\meta{thickness}|}|, e.\,g. % |\gaprule{1.5pt}|. The colors of the gaps and gap symbols are set by % |\gapcolors{|\meta{symbol color}|}{|\meta{background color}|}|. % % There are some discussions whether or not to display gap symbols before % and after the actual sequence. Since v1.3a one can control the % appearance of those gap symbols by the commands % \label{Lshowleadinggaps} \label{Lhideleadinggaps} % |\showleadinggaps| and |\hideleadinggaps|. By default, leading % gaps are indicated by symbols despite my personal % thinking that it could suggest that % there are some not displayed residues upstream resp.\ downstream of the % gap. % % % % \subsubsection{Hiding, killing, separating and ordering} % % \label{kill} % % \label{Lhideseq}\label{Lhideseqs}\label{Lshowseqs}\label{Lkillseq} % If one or more sequences from the alignment input file should be used for % the calculation of the consensus but it is desired not to % display these sequences in the final output use the command % |\hideseq{|\meta{seq1}|,|\meta{seq2}|,|\ldots|,|\meta{seq n}|}|. % For consecutive sequence numbers a dash can be used, e.\,g. % |\hideseq{1-3}| instead of |\hideseq{1,2,3}|. Decending series % are also permitted, e.\,g. |\hideseq{3-1}|. % This command allows one for example to hide % the sequence which has been defined as the consensus sequence % with |\constosingleseq|. When all sequences should be hidden, e.g. to % show a sequence logo alone, one can simply say |\hideseqs|. This % command is reversed by |\showseqs|. % % In order to completely exclude sequences the command % |\killseq{|\meta{seq1}|,|\meta{seq2}|,|\ldots|,|\meta{seq n}|}| is % provided. Again, for number series the dash can be used (s.\,a.). The % designated sequences are neither displayed nor % considered for the calculation of the consensus. This is % another possibility to comment out sequences in addition % to the use of an exclamation point infront of the |Name:| % definition in an MSF-file (see figure on page \pageref{commout}). % % \label{Ldonotshade} % The command % |\donotshade{|\meta{seq1}|,|\meta{seq2}\ldots|,|\meta{seq n}|}| % makes % one or more sequences (remember the dash, s.\,a.) appear unshaded % in black letters on white background. % This does not influence any other sequences or the consensus % calculation. % % \label{Lhideresidues}\label{Lshowresidues} % If a very graphical output of the sequences is desired, the % residue symbols or letters can be blanked out by % |\hideresidues|. Now, only the shaded boxes are printed. % In combination with |\gapchar{rule}| one obtains alignments % in a style \`a la Mondrian. % The residues reappear with |\showresidues|. % % \label{Lseparationline}\label{Lsmallsep} % \label{Lmedsep}\label{Lbigsep} % \label{Lvsepspace} % If an alignment contains members of several subgroups of a % protein or a gene family it may be rather helpful to visualize the group % divisions by a separation line. Therefore, the command % |\separationline{|\meta{seqref}|}| is applicable. This % command inserts vertical space after the sequence which is % refered to by \meta{seqref}. How much space is inserted % is defined by one of the following commands: % |\smallsep|, |\medsep| (default) or |\bigsep|. These lengths % correspond to the known |\small|-, |\med|- and |\bigskip| commands. % With |\vsepspace{|\meta{length}|}| any length with any % \TeX{} unit can be assigned, e.\,g. |\vsepspace{2mm}|. % % \label{Lorderseqs} % The sequence order given by the alignment input file is easily % reorganized by % |\orderseqs{|\meta{seq1}|,|\meta{seq2}|,|\ldots|,|\meta{seq n}|}| % without the need for editing the alignment input file (which % would be a big copy'n'paste job). % Make sure that all sequences are assigned in this % command. If there are more sequences present than numbers or names in the % command an error message will occur. Here also, the dash can be % used for sequence number series. Example: |\orderseqs{1-3,6-4,7}| % is equivalent to |\orderseqs{1,2,3,6,5,4,7}|. % Reordering of sequences only changes the output; all commands using % the parameter \meta{seqref} are not influenced, because \meta{seqref} % always corresponds to the appearance in the alignment file. Thus, % to completely reverse the order of a five sequence alignment simply type % |\orderseqs{5-1}|. % % % \subsubsection{Residues per line and further settings} % % \label{Lresiduesperline}\label{Lresiduesperline*} % By default \TeXshade{} puts the highest possible by five % divisible number of residues in one line depending on the % |\textwidth|. With |\residuesperline{|\meta{number}|}| a new % value can be set. If this value exceeds the highest possible % number of residues per line it is ignored; lower values are % accepted of course. But also in the latter case the number % of residues printed per line is rounded such to be divisible by five. % To force \TeXshade{} % to set lines with exactly the desired number of residues use % the asterisk-extended command |\residuesperline*{|\meta{number}|}|. % Expect multiple % \emph{overfull hbox} errors after this command, because in this % mode \TeXshade{} does not check the length of the lines any % more. % % \label{Lcharstretch}\label{Llinestretch} % \TeXshade{} calculates the dimensions of a shaded box from % the width and height of the uppercase letter `M' and the depth of % the lowercase `g'. Depending on the font used for the % sequence residues the box dimensions might not be fully % satisfactory. With |\charstretch{|\meta{factor}|}| and % |\linestretch{|\meta{factor}|}| the width and height/depth, % respectively, of the boxes can be multiplied individually by a % \meta{factor} to stretch ($>1$) or shrink ($<1$) the dimensions. % % \label{Lnumberingwidth} % The reserved space for the sequence numbering is set by the % command |\numberingwidth{|\meta{n digits}|}|. Here, the default setting % is four-digit numbering, i.\,e.\ $-999$ through 9999. If this range % is to be changed assign the desired number as parameter % \meta{n digits}, e.\,g.\ |\numberingwidth{111111}| reserves % space for 6 digit numbering. % % The vertical space between the sequence blocks can be controlled % by the commands |\smallblockskip|, |\medblockskip| (default % setting), % \label{Lsmallblockskip}\label{Lmedblockskip}