Mercurial > repos > galaxyp > pepquery
changeset 0:851dcf14ee3a draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pepquery commit 9764eee2801a65462d26b919bfaea6e3ae0cce7a"
| author | galaxyp |
|---|---|
| date | Wed, 22 Jan 2020 22:12:14 +0000 |
| parents | |
| children | 9b5989900a87 |
| files | macros.xml pepquery.xml test-data/Uniprot.fasta test-data/iTRAQ_f4.mgf test-data/novel_peptides test-data/novel_proteins.fa |
| diffstat | 6 files changed, 1402 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Wed Jan 22 22:12:14 2020 +0000 @@ -0,0 +1,164 @@ + <macros> + <token name="@VERSION@">1.3.0</token> + <xml name="modifications"> + <option value="1">HexNAc of T (203.07937251951) modaa</option> + <option value="2">HexNAc of S (203.07937251951) modaa</option> + <option value="3">Propionyl of peptide N-term light (56.02621474784) modn_peptide</option> + <option value="4">iTRAQ 8-plex of K (304.19903946116) modaa</option> + <option value="5">Dimethylation of K 2H(6) 13C(2) (36.075670278260006) modaa</option> + <!--<option value="6">Carbamidomethylation of C (57.02146372057) modaa</option>--> + <option value="7">Dioxidation of M (31.98982923912) modaa</option> + <option value="8">Guanidination of K (42.02179807374) modaa</option> + <option value="9">S-nitrosylation (28.99016359229) modaa</option> + <option value="10">TMT 6-plex of K (229.16293213472) modaa</option> + <option value="11">Propionyl of peptide N-term heavy (59.03627926124) modn_peptide</option> + <option value="12">Formylation of protein N-term (27.99491461956) modn_protein</option> + <option value="13">TMT 10-plex of K+6 (235.18306116152) modaa</option> + <option value="14">TMT 11-plex of K+6 (235.18306116152) modaa</option> + <option value="15">TMT 10-plex of K+8 (237.17713094832) modaa</option> + <option value="16">TMT 11-plex of K+4 (233.18803911764) modaa</option> + <option value="17">Diiodination of Y (251.79329593586) modaa</option> + <option value="18">TMT 10-plex of K+4 (233.18803911764) modaa</option> + <option value="19">ICPL10 of peptide N-term (115.06669973029) modn_peptide</option> + <option value="20">Amidation of the protein C-term (-0.9840155826899988) modc_protein</option> + <option value="21">Acetylation of peptide N-term (42.0105646837) modn_peptide</option> + <option value="22">Palmitoylation of protein N-term (238.22966558166) modn_protein</option> + <option value="23">ICAT-O (227.12699141827) modaa</option> + <option value="24">TMT 2-plex of peptide N-term (225.15583272792) modn_peptide</option> + <option value="25">TMT 11-plex of K+8 (237.17713094832) modaa</option> + <option value="26">Label of K 2H(4) (4.025106982920001) modaa</option> + <option value="27">Isoleucine 13C(6) 15N(1) (7.017163920200005) modaa</option> + <option value="28">Arginine 13C(6) (6.020129026799992) modaa</option> + <option value="29">Acetylation of K (42.0105646837) modaa</option> + <option value="30">Dimethylation of peptide N-term 2H(6) 13C(2) (36.075670278260006) modn_peptide</option> + <option value="31">ICPL0 of K (105.02146372057) modaa</option> + <option value="32">Trimethylation of protein N-term A (42.04695019242) modn_protein</option> + <option value="33">Thioacyl of peptide N-term (87.99828574784) modn_peptide</option> + <option value="34">Trideuterated Methyl Ester of R (17.034480301330003) modaa</option> + <option value="35">ICPL4 of peptide N-term (109.04657070349) modn_peptide</option> + <option value="36">4-Hydroxyproline (83.07349929343) modaa</option> + <option value="37">Hex(5) HexNAc(4) NeuAc(2) of N (2204.77244018348) modaa</option> + <option value="38">Palmitoylation of T (238.22966558166) modaa</option> + <option value="39">Palmitoylation of S (238.22966558166) modaa</option> + <option value="40">Methylation of K (14.01565006414) modaa</option> + <option value="41">Hexose of K (162.0528234185) modaa</option> + <option value="42">Methylation of E (14.01565006414) modaa</option> + <option value="43">Lysine 13C(6) (6.020129026799992) modaa</option> + <option value="44">Palmitoylation of K (238.22966558166) modaa</option> + <option value="45">Methylation of C (14.01565006414) modaa</option> + <option value="46">Sodium adduct to D (21.98194424883) modaa</option> + <option value="47">Methylation of D (14.01565006414) modaa</option> + <option value="48">Pyrolidone from carbamidomethylated C (-17.02654910101) modnaa_peptide</option> + <option value="49">Sodium adduct to E (21.98194424883) modaa</option> + <option value="50">ICPL6 of peptide N-term (111.04159274737) modn_peptide</option> + <option value="51">Dehydration of S (-18.0105646837) modaa</option> + <option value="52">Palmitoylation of C (238.22966558166) modaa</option> + <option value="53">Propionamide of C (71.03711378471) modaa</option> + <option value="54">mTRAQ of peptide N-term light (140.094963014) modn_peptide</option> + <option value="55">Propionyl of K light (56.02621474784) modaa</option> + <option value="56">Dehydration of T (-18.0105646837) modaa</option> + <option value="57">Hex(5) HexNAc(4) NeuAc(2) Na of N (2226.75438443231) modaa</option> + <option value="58">Lysine 2H(4) (4.025106982920001) modaa</option> + <option value="59">ICAT-9 (236.15718495847) modaa</option> + <option value="60">Dimethylation of peptide N-term (28.03130012828) modn_peptide</option> + <option value="61">Propionamide of K (71.03711378471) modaa</option> + <option value="62">TMT 10-plex of peptide N-term (229.16293213472) modn_peptide</option> + <option value="63">Methylation of S (14.01565006414) modaa</option> + <option value="64">Methylation of R (14.01565006414) modaa</option> + <option value="65">Homoserine of peptide C-term M (-29.992806444580005) modcaa_peptide</option> + <option value="66">Proline 13C(5) (5.016774189000003) modaa</option> + <option value="67">Farnesylation of C (204.18780076968) modaa</option> + <option value="68">Trimethylation of K (42.04695019242) modaa</option> + <option value="69">iTRAQ 8-plex of peptide N-term (304.19903946116) modn_peptide</option> + <option value="70">FormylMet of protein N-term (159.03539953255) modn_protein</option> + <option value="71">Dimethylation of K (28.03130012828) modaa</option> + <option value="72">mTRAQ of K 13C(3) 15N (144.1020624208) modaa</option> + <option value="73">Carboxymethylation of C (58.00547930326) modaa</option> + <option value="74">Guanidination of peptide N-term (42.02179807374) modn_peptide</option> + <option value="75">Acetylation of protein N-term (42.0105646837) modn_protein</option> + <option value="76">Trimethylation of R (42.04695019242) modaa</option> + <option value="77">Pyrolidone from E (-18.0105646837) modnaa_peptide</option> + <option value="78">Dimethylation of R (28.03130012828) modaa</option> + <option value="79">TMT 2-plex of K (225.15583272792) modaa</option> + <option value="80">Pyrolidone from Q (-17.02654910101) modnaa_peptide</option> + <option value="81">18O(1) of peptide C-term (2.0042463804400015) modc_peptide</option> + <option value="82">iodoTMT 6-plex of C (329.22659502044) modaa</option> + <option value="83">18O(2) of peptide C-term (4.008492760880003) modc_peptide</option> + <option value="84">Acetaldehyde +26 (26.01565006414) modn_peptide</option> + <option value="85">Formylation of K (27.99491461956) modaa</option> + <option value="86">Dioxidation of W (31.98982923912) modaa</option> + <option value="87">mTRAQ of K light (140.094963014) modaa</option> + <option value="88">Ubiquitination of K (114.04292744114) modaa</option> + <option value="89">TMT 11-plex of peptide N-term (229.16293213472) modn_peptide</option> + <option value="90">Formylation of T (27.99491461956) modaa</option> + <option value="91">Nethylmaleimide of C (125.04767846841) modaa</option> + <option value="92">Formylation of S (27.99491461956) modaa</option> + <option value="93">iTRAQ 8-plex of Y (304.19903946116) modaa</option> + <option value="94">ICPL4 of K (109.04657070349) modaa</option> + <option value="95">Formylation of peptide N-term (27.99491461956) modn_peptide</option> + <option value="96">mTRAQ of peptide N-term 13C(6) 15N(2) (148.1091618276) modn_peptide</option> + <option value="97">TMT 6-plex of peptide N-term (229.16293213472) modn_peptide</option> + <option value="98">Carbamilation of K (43.00581365643) modaa</option> + <option value="99">mTRAQ of 13C(6) 15N(2) (148.1091618276) modaa</option> + <option value="100">SUMO-2/3 Q87R (471.20776092011) modaa</option> + <option value="101">iTRAQ 4-plex of Y (144.1020624208) modaa</option> + <option value="102">Dimethylation of peptide N-term 2H(4) (32.0564071112) modn_peptide</option> + <option value="103">iTRAQ 4-plex of K (144.1020624208) modaa</option> + <option value="104">TMT 11-plex of K (229.16293213472) modaa</option> + <option value="105">Sulfation of Y (79.95681485867999) modaa</option> + <option value="106">Sulfation of S (79.95681485867999) modaa</option> + <option value="107">Sulfation of T (79.95681485867999) modaa</option> + <option value="108">TMT 10-plex of K (229.16293213472) modaa</option> + <option value="109">Oxidation of C (15.99491461956) modaa</option> + <option value="110">Amidation of the peptide C-term (-0.9840155826899988) modc_peptide</option> + <option value="111">Carbamilation of protein N-term (43.00581365643) modn_protein</option> + <option value="112">ICPL6 of K (111.04159274737) modaa</option> + <option value="113">Propionamide of peptide N-term (71.03711378471) modn_peptide</option> + <option value="114">Phosphorylation of Y (79.96633052074999) modaa</option> + <option value="115">Didehydro of T (-2.01565006414) modaa</option> + <option value="116">Oxidation of K (15.99491461956) modaa</option> + <!--<option value="117">Oxidation of M (15.99491461956) modaa</option>--> + <option value="118">Phosphorylation of T (79.96633052074999) modaa</option> + <option value="119">Oxidation of P (15.99491461956) modaa</option> + <option value="120">Trioxidation of C (47.98474385868) modaa</option> + <option value="121">Dimethylation of K 2H(6) (34.068960602660006) modaa</option> + <option value="122">NIPCAM of C (99.06841391299) modaa</option> + <option value="123">Methylthio of N (45.987721064140004) modaa</option> + <option value="124">Trideuterated Methyl Ester of K (17.034480301330003) modaa</option> + <option value="125">Heme B of C (616.17729182368) modaa</option> + <option value="126">Trideuterated Methyl Ester of E (17.034480301330003) modaa</option> + <option value="127">Methylthio of C (45.987721064140004) modaa</option> + <option value="128">Phosphorylation of S (79.96633052074999) modaa</option> + <option value="129">Methylthio of D (45.987721064140004) modaa</option> + <option value="130">Heme B of H (616.17729182368) modaa</option> + <option value="131">Trideuterated Methyl Ester of D (17.034480301330003) modaa</option> + <option value="132">ICPL10 of K (115.06669973029) modaa</option> + <option value="133">Deamidation of N 18O (2.9882619631300003) modaa</option> + <option value="134">Dimethylation of peptide N-term 2H(6) (34.068960602660006) modn_peptide</option> + <option value="135">Pyridylethyl of C (105.05784922929) modaa</option> + <option value="136">Arginine 13C(6) 15N(4) (10.008268600400015) modaa</option> + <option value="137">Trideuterated Methyl Ester of peptide C-term (17.034480301330003) modn_peptide</option> + <option value="138">Hex(1)NAc(1) of S (365.13219593801) modaa</option> + <option value="139">TMT 6-plex of K+8 (237.17713094832) modaa</option> + <option value="140">Hex(1)NAc(1) of T (365.13219593801) modaa</option> + <option value="141">TMT 6-plex of K+6 (235.18306116152) modaa</option> + <option value="142">Propionyl of K heavy (59.03627926124) modaa</option> + <option value="143">Citrullination of R (0.9840155826899988) modaa</option> + <option value="144">TMT 6-plex of K+4 (233.18803911764) modaa</option> + <option value="145">mTRAQ of peptide N-term 13C(3) 15N (144.1020624208) modn_peptide</option> + <option value="146">ICPL0 of peptide N-term (105.02146372057) modn_peptide</option> + <option value="147">Geranyl-geranyl of C (272.25040102624) modaa</option> + <option value="148">Lysine 13C(6) 15N(2) (8.014198813600004) modaa</option> + <option value="149">Homoserine lactone of peptide C-term M (-48.00337112828) modcaa_peptide</option> + <option value="150">Carbamidomethylation of E (57.02146372057) modaa</option> + <option value="151">Dimethylation of K 2H(4) (32.0564071112) modaa</option> + <option value="152">Glutathione of C (305.06815621281) modaa</option> + <option value="153">Carbamidomethylation of K (57.02146372057) modaa</option> + <option value="154">iodoTMT zero of C (324.21614077584) modaa</option> + <option value="155">Lipoyl of K (188.0329570044) modaa</option> + <option value="156">Leucine 13C(6) 15N(1) (7.017163920200005) modaa</option> + <option value="157">iTRAQ 4-plex of peptide N-term (144.1020624208) modn_peptide</option> + <option value="158">Deamidation of Q (0.9840155826899988) modaa</option> + <option value="159">Deamidation of N (0.9840155826899988) modaa</option> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/pepquery.xml Wed Jan 22 22:12:14 2020 +0000 @@ -0,0 +1,456 @@ +<tool id="pepquery" name="PepQuery" version="@VERSION@.0"> + <description>Peptide-centric search engine for novel peptide identification and validation.</description> + <macros> + <import>macros.xml</import> + </macros> + <requirements> + <requirement type="package" version="@VERSION@">pepquery</requirement> + </requirements> + <stdio> + <exit_code range="1:" level="fatal" description="Failed" /> + <regex match="Exception" + source="stderr" + level="fatal" + description="java Exception" /> + </stdio> + <command><![CDATA[ + #import re + #set $spectrum_file = $re.sub('\s','_',$re.sub('[.][^.]*$','',$req_inputs.spectrum_file.display_name.split('/')[-1])) + ".mgf" + #set $db_file = $re.sub('\s','_',$re.sub('[.][^.]*$','',$req_inputs.db_file.display_name.split('/')[-1])) + ".fa" + ln -s '$req_inputs.spectrum_file' '$spectrum_file' && + ln -s '$req_inputs.db_file' '$db_file' && + pepquery + -ms '$spectrum_file' + -db '$db_file' + #if $req_inputs.input_type.input_type_selector == 'peptide' + -pep '$req_inputs.input_type.multiple.input' + #else + -t '$req_inputs.input_type.input_type_selector' + #if int(str($req_inputs.input_type.input_type_selector)) == 1 + -i '$req_inputs.input_type.multiple.input' + #else + -i '$req_inputs.input_type.input' + #if int(str($req_inputs.input_type.input_type_selector)) == 2 + #if $req_inputs.input_type.frame == 'None' + -f '0' + #else + -f '$req_inputs.input_type.frame' + #end if + #else + -anno '$req_inputs.input_type.anno' + #end if + #end if + #end if + #if $modifications.fixed_mod + -fixMod '$modifications.fixed_mod' + #end if + #if $modifications.var_mod + -varMod '$modifications.var_mod' + #end if + -maxVar '$modifications.max_mods' + $modifications.unmodified + $modifications.aa + -tol '$ms_params.tolerance_params.precursor_tolerance' + -tolu '$ms_params.tolerance_params.precursor_unit' + -itol '$ms_params.tolerance_params.tolerance' + -e '$ms_params.digestion.enzyme' + -fragmentMethod '$ms_params.search.frag_method' + -m '$ms_params.search.scoring_method' + -maxCharge '$ms_params.search.max_charge' + -minCharge '$ms_params.search.min_charge' + -minPeaks '$ms_params.search.min_peaks' + -minScore '$ms_params.search.min_score' + -maxLength '$ms_params.search.max_length' + -n '$ms_params.search.num_random_peptides' + -o pepquery_output + | sed 's/No valid peptide/Error: No valid peptide/' | tee >(cat 1>&2) + #if $report_spectrum_file: + && for f in pepquery_output/psm.txt pepquery_output/psm_annotation.txt pepquery_output/detail.txt pepquery_output/psm_rank.txt; do if [ -e \${f} ]; then cp \${f} \${f}.orig; awk 'BEGIN{FS="\t"; OFS="\t"; stc = 0;}; NR==1{for (i = 1; i <= NF; i++) {if (\$i == "spectrum_title") stc = i;}}; NR==1{if (stc>0){\$stc = "spectrum_file" FS \$stc}; print}; NR>1{if (stc>0){\$stc = "$spectrum_file" FS \$stc}; print}' \${f}.orig > \${f};fi;done + #end if + ]]> + </command> + <inputs> + <section name="req_inputs" title="Input Data" expanded="true"> + <conditional name="input_type"> + <param name="input_type_selector" type="select" label="Input Type" argument="-t" help="" > + <option value="peptide">peptide</option> + <option value="1">protein</option> + <option value="2">DNA (translate to protein sequences)</option> + <!-- these are not working with pepquery version 1.3 + <option value="3">VCF (translate to protein sequences)</option> + <option value="4">BED (translate to protein sequences)</option> + <option value="5">GTF (translate to protein sequences)</option> + --> + </param> + <when value="peptide"> + <conditional name="multiple"> + <param name="peptide_input_selector" type="select" label="Peptides?"> + <option value="multiple">Peptide list from your history</option> + <option value="single">Single peptide entered as text</option> + </param> + <when value="multiple"> + <param name="input" type="data" format="txt" label="Peptide Sequences (.txt)" argument="-pep" help="Peptide sequence file containing peptides which you want to search (no column header, 1 peptide per line)." /> + </when> + <when value="single"> + <param name="input" type="text" label="Peptide Sequence" argument="-pep" help="Peptide sequence which you want to search"> + <validator type="regex" message="Must be AA letters">^[AC-IK-NP-TV-Yac-ik-np-tv-y]+$</validator> + </param> + </when> + </conditional> + </when> + <when value="1"> + <conditional name="multiple"> + <param name="protein_input_selector" type="select" label="Proteins?"> + <option value="multiple">Protein fasta from your history</option> + <option value="single">Single protein entered as text</option> + </param> + <when value="multiple"> + <param name="input" type="data" format="fasta" label="Protein Sequences (.txt)" argument="-i" help="Protein fasta file containing proteins which you want to search." /> + </when> + <when value="single"> + <param name="input" type="text" label="Protein Sequence" argument="-i" help="Protein sequence which you want to search"> + <validator type="regex" message="Must be AA letters">^[AC-IK-NP-TV-Yac-ik-np-tv-y]+$</validator> + </param> + </when> + </conditional> + </when> + <when value="2"> + <param name="input" type="text" label="DNA Sequence (at least 60 bp)" argument="-i" help="DNA sequence which you want to search"> + <validator type="regex" message="Must be at least 60bp">^[acgtuAGCTU]{60}[acgtuAGCTU]*$</validator> + </param> + <param name="frame" type="select" label="Frame(s) for DNA translation" argument="-f" multiple="true" help="The frame(s) to translate DNA sequence to protein. Selecting nothing (default) keeps the longest frame"> + <option value="1">1</option> + <option value="2">2</option> + <option value="3">3</option> + <option value="4">4</option> + <option value="5">5</option> + <option value="6">6</option> + </param> + </when> + <!-- these are not working with pepquery version 1.3 + <when value="3"> + <param name="input" type="data" format="vcf" label="VCF File" argument="-i" help="" /> + <param name="anno" type="data_collection" label="Annotation Files" argument="-anno" help="Annotation files for the VCF file. Please follow preparation instructions here: http://bioconductor.org/packages/devel/bioc/html/PGA.html" /> + </when> + <when value="4"> + <param name="input" type="data" format="bed" label="BED File" argument="-i" help="" /> + <param name="anno" type="data_collection" label="Annotation Files" argument="-anno" help="Annotation files for the BED file. Please follow preparation instructions here: http://bioconductor.org/packages/devel/bioc/html/PGA.html" /> + </when> + <when value="5"> + <param name="input" type="data" format="gtf" label="GTF File" argument="-i" help="" /> + <param name="anno" type="data_collection" label="Annotation Files" argument="-anno" help="Annotation files for the GTF file. Please follow preparation instructions here: http://bioconductor.org/packages/devel/bioc/html/PGA.html" /> + </when> + --> + </conditional> + <param name="db_file" type="data" format="fasta" label="Protein Reference Database File" argument="-db" help="an input sequence that matches a reference will be ignored." /> + <param name="spectrum_file" type="data" format="mgf" label="Spectrum File" argument="-ms" help="Spectrum file used for identification, mgf format" /> + </section> + <section name="modifications" title="Modifications" expanded="false"> + <param name="fixed_mod" type="select" label="Fixed modification(s)" multiple="true" argument="-fixMod" help="Fixed modification"> + <option value="6" selected="true">Carbamidomethylation of C (57.02146372057) modaa</option> + <option value="117">Oxidation of M (15.99491461956) modaa</option> + <expand macro="modifications" /> + </param> + <param name="var_mod" type="select" label="Variable modification(s)" multiple="true" argument="-varMod" help="Variable modification" > + <option value="117" selected="true">Oxidation of M (15.99491461956) modaa</option> + <option value="6">Carbamidomethylation of C (57.02146372057) modaa</option> + <expand macro="modifications" /> + </param> + <param name="max_mods" type="integer" label="Max Modifications" value="3" argument="-maxVar" help="Max number of variable modifications" /> + <param name="unmodified" type="boolean" truevalue="-um" falsevalue="" checked="false" label="Unmodified?" argument="-um" help="Validation with unrestricted modification searching" /> + <param name="aa" type="boolean" truevalue="-aa" falsevalue="" checked="false" label="Consider amino acid substitution modifications?" argument="-aa" help="Whether or not to consider aa substitution modifications when perform modification filtering." /> + </section> + <section name="ms_params" title="Mass spectrometer" expanded="false"> + <section name="tolerance_params" title="Tolerance" expanded="true"> + <param name="precursor_tolerance" type="integer" value="10" label="Precursor Tolerance" argument="-tol" help="the error window on experimental peptide mass values. This parameter is usually set according to the mass spectrometer which was used to generate the MS/MS data." /> + <param name="precursor_unit" type="select" label="Precursor Unit" argument="-tolu" help="The unit of precursor ion m/z tolerance"> + <option value="ppm" selected="true">ppm</option> + <option value="Da">Da</option> + </param> + <param name="tolerance" type="float" value="0.6" label="Tolerance" argument="-itol" help="Error window for MS/MS fragment ion mass values in Da unit." /> + </section> + <section name="digestion" title="Digestion" expanded="false"> + <param name="enzyme" type="select" label="Enzyme" argument="-e" help="Enzyme used for protein digestion" > + <option value="0">Non enzyme</option> + <option value="1" selected="true">Trypsin</option> + <option value="2">Trypsin (no P rule)</option> + <option value="3">Arg-C</option> + <option value="4">Arg-C (no P rule)</option> + <option value="5">Arg-N</option> + <option value="6">Glu-C</option> + <option value="7">Lys-C</option> + </param> + <param name="max_missed_cleavages" type="integer" value="2" label="Max Missed Cleavages" argument="-c" help="The max missed cleavages" /> + </section> + <section name="search" title="PSM" expanded="false"> + <param name="frag_method" type="select" label="Fragmentation Method" argument="-fragmentMethod"> + <option value="1" selected="true">CID/HCD</option> + <option value="2">ETD</option> + </param> + <param name="scoring_method" type="select" label="Scoring Method" argument="-m"> + <option value="1" selected="true">HyperScore</option> + <option value="2">MVH</option> + </param> + <param name="max_charge" type="integer" value="3" label="Max Charge" argument="-maxCharge" help="The maximum charge to consider if the charge state is not available" /> + <param name="min_charge" type="integer" value="2" label="Minimum Charge" argument="-minCharge" help="The minimum charge to consider if the charge state is not available" /> + <param name="min_peaks" type="integer" value="10" label="Minimum Peaks" argument="-minPeaks" help="Min peaks in spectrum" /> + <param name="min_score" type="integer" value="12" label="Minimum Score" argument="-minScore" help="Minimum score to consider for peptide searching" /> + <param name="max_length" type="integer" value="45" label="Maximum length of peptide" argument="-maxLength" help="The maximum length of peptide to consider." /> + <param name="num_random_peptides" type="integer" value="1000" label="Number of Random Peptides" argument="-n" help="The number of random peptides" /> + </section> + </section> + <param name="report_spectrum_file" type="boolean" truevalue="spectrum_file," falsevalue="" checked="false" label="Add spectrum_file column" help="Add a spectrum_file column before the spectrum_title column. Useful for combining pepquery outputs." /> + </inputs> + <outputs> + <data format="tabular" name="psm_annotation" from_work_dir="pepquery_output/psm_annotation.txt" label="${tool.name} on ${on_string}: PSM Annotation"> + <actions> + <action name="comment_lines" type="metadata" default="1" /> + <action name="column_names" type="metadata" default="peptide,Query,calc_mr,observed_mz,charge,pepSeq,m_label,m_mz,m_intensity,mz,intensity" /> + </actions> + </data> + <data format="tabular" name="detail" from_work_dir="pepquery_output/detail.txt" label="${tool.name} on ${on_string}: Detail"> + <actions> + <action name="comment_lines" type="metadata" default="1" /> + <action name="column_names" type="metadata" default="${report_spectrum_file}spectrum_title,peptide,modification,pep_mass,score" /> + </actions> + </data> + <data format="tabular" name="psm" from_work_dir="pepquery_output/psm.txt" label="${tool.name} on ${on_string}: PSM"> + <actions> + <action name="comment_lines" type="metadata" default="1" /> + <action name="column_names" type="metadata" default="peptide,modification,n,${report_spectrum_file}spectrum_title,charge,exp_mass,ppm,pep_mass,mz,score,n_db,total_db,n_random,total_random,pvalue" /> + </actions> + </data> + <data format="tabular" name="psm_rank_txt" from_work_dir="pepquery_output/psm_rank.txt" label="${tool.name} on ${on_string}: PSM Rank (txt)"> + <actions> + <action name="comment_lines" type="metadata" default="1" /> + <action name="column_names" type="metadata" default="peptide,modification,n,${report_spectrum_file}spectrum_title,charge,exp_mass,ppm,pep_mass,mz,score,n_db,total_db,n_random,total_random,pvalue,rank,n_ptm" /> + </actions> + </data> + <data format="mgf" name="psm_rank_mgf" from_work_dir="pepquery_output/psm_rank.mgf" label="${tool.name} on ${on_string}: PSM Rank (mgf)"/> + </outputs> + <tests> + <test> + <section name="req_inputs"> + <conditional name="input_type"> + <param name="input_type_selector" value="peptide"/> + <conditional name="multiple"> + <param name="peptide_input_selector" value="single" /> + <param name="input" value="ELGSSDLTAR"/> + </conditional> + </conditional> + <param name="db_file" ftype="fasta" value="Uniprot.fasta"/> + <param name="spectrum_file" ftype="mgf" value="iTRAQ_f4.mgf"/> + </section> + <section name="modifications"> + <param name="fixed_mod" value="6,103,157"/> + <param name="var_mod" value="117"/> + <param name="max_mods" value="3"/> + <param name="unmodified" value="False"/> + <param name="aa" value="True"/> + </section> + <section name="ms_params"> + <section name="tolerance_params"> + <param name="precursor_tolerance" value="10"/> + <param name="precursor_unit" value="ppm"/> + <param name="tolerance" value="0.6"/> + </section> + <section name="digestion"> + <param name="enzyme" value="0"/> + <param name="max_missed_cleavages" value="2"/> + </section> + <section name="search"> + <param name="frag_method" value="1"/> + <param name="scoring_method" value="1"/> + <param name="max_charge" value="3"/> + <param name="min_charge" value="2"/> + <param name="min_peaks" value="10"/> + <param name="min_score" value="12"/> + <param name="max_length" value="45"/> + <param name="num_random_peptides" value="1000"/> + </section> + </section> + <param name="report_spectrum_file" value="true"/> + <output name="psm_rank_txt"> + <assert_contents> + <has_text text="ELGSSDLTAR" /> + </assert_contents> + </output> + </test> + + <test> + <section name="req_inputs"> + <conditional name="input_type"> + <param name="input_type_selector" value="peptide"/> + <conditional name="multiple"> + <param name="peptide_input_selector" value="multiple" /> + <param name="input" ftype="tabular" value="novel_peptides"/> + </conditional> + </conditional> + <param name="db_file" ftype="fasta" value="Uniprot.fasta"/> + <param name="spectrum_file" ftype="mgf" value="iTRAQ_f4.mgf"/> + </section> + <section name="modifications"> + <param name="fixed_mod" value="6,103,157"/> + <param name="var_mod" value="117"/> + <param name="max_mods" value="3"/> + <param name="unmodified" value="False"/> + <param name="aa" value="True"/> + </section> + <section name="ms_params"> + <section name="tolerance_params"> + <param name="precursor_tolerance" value="10"/> + <param name="precursor_unit" value="ppm"/> + <param name="tolerance" value="0.6"/> + </section> + <section name="digestion"> + <param name="enzyme" value="0"/> + <param name="max_missed_cleavages" value="2"/> + </section> + <section name="search"> + <param name="frag_method" value="1"/> + <param name="scoring_method" value="1"/> + <param name="max_charge" value="3"/> + <param name="min_charge" value="2"/> + <param name="min_peaks" value="10"/> + <param name="min_score" value="12"/> + <param name="max_length" value="45"/> + <param name="num_random_peptides" value="1000"/> + </section> + </section> + <param name="report_spectrum_file" value="true"/> + <output name="psm_rank_txt"> + <assert_contents> + <has_text text="ELGSSDLTAR" /> + <has_text text="SPYREFTDHLVK" /> + </assert_contents> + </output> + </test> + + <test> + <section name="req_inputs"> + <conditional name="input_type"> + <param name="input_type_selector" value="1"/> + <conditional name="multiple"> + <param name="protein_input_selector" value="multiple" /> + <param name="input" ftype="fasta" value="novel_proteins.fa"/> + </conditional> + </conditional> + <param name="db_file" ftype="fasta" value="Uniprot.fasta"/> + <param name="spectrum_file" ftype="mgf" value="iTRAQ_f4.mgf"/> + </section> + <section name="modifications"> + <param name="fixed_mod" value="6,103,157"/> + <param name="var_mod" value="117"/> + <param name="max_mods" value="3"/> + <param name="unmodified" value="False"/> + <param name="aa" value="True"/> + </section> + <section name="ms_params"> + <section name="tolerance_params"> + <param name="precursor_tolerance" value="10"/> + <param name="precursor_unit" value="ppm"/> + <param name="tolerance" value="0.6"/> + </section> + <section name="digestion"> + <param name="enzyme" value="0"/> + <param name="max_missed_cleavages" value="2"/> + </section> + <section name="search"> + <param name="frag_method" value="1"/> + <param name="scoring_method" value="1"/> + <param name="max_charge" value="3"/> + <param name="min_charge" value="2"/> + <param name="min_peaks" value="10"/> + <param name="min_score" value="12"/> + <param name="max_length" value="45"/> + <param name="num_random_peptides" value="1000"/> + </section> + </section> + <param name="report_spectrum_file" value="true"/> + <output name="psm_rank_txt"> + <assert_contents> + <has_text text="ELGSSDLTAR" /> + <has_text text="SPYREFTDHLVK" /> + </assert_contents> + </output> + </test> + + <test> + <section name="req_inputs"> + <conditional name="input_type"> + <param name="input_type_selector" value="2"/> + <param name="input" value="gaactgggcagcagcgatctgaccgcgcgcagcccgtatcgcgaatttaccgatcatctggtgaaa"/> + </conditional> + <param name="db_file" ftype="fasta" value="Uniprot.fasta"/> + <param name="spectrum_file" ftype="mgf" value="iTRAQ_f4.mgf"/> + </section> + <section name="modifications"> + <param name="fixed_mod" value="6,103,157"/> + <param name="var_mod" value="117"/> + <param name="max_mods" value="3"/> + <param name="unmodified" value="False"/> + <param name="aa" value="True"/> + </section> + <section name="ms_params"> + <section name="tolerance_params"> + <param name="precursor_tolerance" value="10"/> + <param name="precursor_unit" value="ppm"/> + <param name="tolerance" value="0.6"/> + </section> + <section name="digestion"> + <param name="enzyme" value="0"/> + <param name="max_missed_cleavages" value="2"/> + </section> + <section name="search"> + <param name="frag_method" value="1"/> + <param name="scoring_method" value="1"/> + <param name="max_charge" value="3"/> + <param name="min_charge" value="2"/> + <param name="min_peaks" value="10"/> + <param name="min_score" value="12"/> + <param name="max_length" value="45"/> + <param name="num_random_peptides" value="1000"/> + </section> + </section> + <param name="report_spectrum_file" value="true"/> + <output name="psm_rank_txt"> + <assert_contents> + <has_text text="ELGSSDLTAR" /> + </assert_contents> + </output> + </test> + + </tests> + <help><![CDATA[ +PepQuery is a peptide-centric search engine for novel peptide identification and validation. Cancer genomics studies have identified a large number of genomic alterations that may lead to novel, cancer-specific protein sequences. Proteins resulted from these genomic alterations are attractive candidates for cancer biomarkers and therapeutic targets. The leading approach to proteomic validation of genomic alterations is to analyze tandem mass spectrometry (MS/MS) data using customized proteomics databases created from genomics data. Such analysis is time-consuming and requires thorough training and detailed knowledge in proteomics data analysis, leading to a gap between MS/MS data and the cancer genomics community. PepQuery does not require customized databases and allows quick and easy proteomic validation of genomic alterations. + +**Inputs** + - A sequence to match, one of the following: + + - A peptide string or a history dataset with a list of peptides + - A protein string or a history dataset with a protein fasta + - A DNA string that is at least 60 base pairs in length + + - A mass spectrometry MGF file + - A reference protein fasta database, peptides matching a reference sequence will be excluded. + +**Outputs** + - PSM annotation - tabular with columns: + peptide Query calc_mr observed_mz charge pepSeq m_label m_mz m_intensity mz intensity + - Detail - tabular with columns: + *report_spectrum_file* spectrum_title peptide modification pep_mass score + - PSM - tabular with columns: + peptide modification n *report_spectrum_file* spectrum_title charge exp_mass ppm pep_mass mz score n_db total_db n_random total_random pvalue + - PSM Rank - tabular with columns: + peptide modification n *report_spectrum_file* spectrum_title charge exp_mass ppm pep_mass mz score n_db total_db n_random total_random pvalue rank *n_ptm* + - An MGF with the best matching spectrums + + The *report_spectrum_file* is an optional field that can be added. + The *n_ptm* field is added when using unrestricted modification searching (-um). + + + ]]></help> + <citations> + <citation type="doi">10.1101/gr.235028.118</citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Uniprot.fasta Wed Jan 22 22:12:14 2020 +0000 @@ -0,0 +1,20 @@ +>sp|Q8C4J7|TBL3_MOUSE Transducin beta-like protein 3 OS=Mus musculus GN=Tbl3 PE=2 SV=1 +MAETAAGLCRFKANYAVERKIEPFYKGGKAQLDQTGHYLFCVCGTKVNILDVASGALLRSLEQEDQEDITSFDLSPDDEVLVTASRALLLAQWAWREGTVTRLWKAIHTAPVASMAFDATSTLLATGGCDGAVRVWDIVQHYGTHHFRGSPGVVHLVAFHPDPTRLLLFSSAVDTSIRVWSLQDRSCLAVLTAHYSAVTSLSFSEGGHTMLSSGRDKICIVWDLQSYQTTRTVPVFESVEASVLLPEQPAPALGVKSSGLHFLTAGDQGILRVWEAASGQCVYTQPQMPGLRQELTHCTLARAADLLLTVTADHNLLLYEAHSLQLQKQFAGYSEEVLDVRFLGPSDSHIVVASNSPCLKVFELQTLACQILHGHTDIVLALDVFRKGWLFASCAKDQSIRIWKMNKAGQVACVAQGSGHTHSVGTICCSRLKESFLVTGSQDCTVKLWPLPEALLAKSTAADSGPVLLQAQTTRRCHDKDINSLAVSPNDKLLATGSQDRTAKLWALPQCQLLGVFTGHRRGLWNVQFSPTDQVLATASADGTIKLWALQDFSCLKTFEGHDASVLKVAFVSRGSQLLSSGSDGLLKLWTIKSNECVRTLDAHEDKVWGLHCSQLDDHAITGGSDSRIILWKDVTEAEQAEEQAKREEQVIKQQELDNLLHEKRYLRALGLAISLDRPHTVLTVIQAIRRDPEACEKLEATVLRLRRDQKEALLRFCVTWNTNSRHCHEAQAVLGVLLRHEAPEELLAYDGVRGSLEALLPYTERHFQRLSRTLQAATFLDFLWHNMKLSPCPAAAPPAL +>tr|Q80ZP8|Q80ZP8_MOUSE Armet protein OS=Mus musculus GN=Manf PE=1 SV=1 +METNNYLPSPPSFPVCISYLGRFYQDLKDRDVTFSPATIEEELIKFCREARGKENRLCYYIGATDDAATKIINEVSKPLAHHIPVEKICEKLKKKDSQICELKYDKQIDLSTVDLKKLRVKELKKILDDWGEMCKGCAEKSDYIRKINELMPKYAPKAASARTDL +>sp|Q60847|COCA1_MOUSE Collagen alpha-1(XII) chain OS=Mus musculus GN=Col12a1 PE=2 SV=3 +MQTRLPRALAALGVALLLSSIEAEVDPPSDLNFKIIDENTVHMSWERPVDPIVGYRITVDPTTDGPTKEFTLAASTTETLLSDLIPETQYVVTITSYNEVEESVPVIGQLTIQTGGPTKPGEKKPGKTEIQKCSVSAWTDLVFLVDGSWSVGRNNFKYILDFIVALVSAFDIGEEKTRVGVVQYSSDTRTEFNLNQYYRREDLLAAVKKIPYKGGNTMTGDAIDYLVKNTFTESAGSRAGFPKVAIIITDGKSQDEVEIPARELRNIGVEVFSLGIKAADAKELKQIASTPSLNHVFNVANFDAIVDIQNEIISQVCSGVDEQLGELVSGEEVIEPPSNLVVTELSSKYIRLSWDPSPSAVTGYKILLTPMAAGSRHHALSVGPQTTTLNVRDLTADTEYQISVFAMKGLTSSEPTSVMEKTQPMKVQVECSRGVDIKADIVFLVDGSYSIGIANFVKVRAFLEVLAKSFEISPNRVQISLVQYSRDPHTEFTLKEFNRVEDIIKAINTFPYRGGSTNTGKAMTYVREKIFVPNKGSRSNVPKVMILITDGKSSDAFRDPAIKLRNSDVEIFAVGVKDAVRSELEAIASPPAETHVFTVEDFDAFQRISFELTQSICLRIEQELAAIKKKAYVPPKDLRFTQVTANSFKAEWSPPGDNVFSYHVTYKDANGDDEVTVVEPASSTSVVLNNLRPETLYLVNVTAEYEDGFSVPITGEETTAEVKGVPRNLKVTDETTDSFKLTWSQAPGRVLRYRIRYRPVSGGESKEVSTPANQRRKTLENLTPDTKYEISVIAEYSSGPGSPLTGNAATEEVRGNPRDLRVSDATTSTLKLSWSRAPGKVKQYLVTYTPAAGGETQEVTVRGDTTTTMLRKLKEGTQYDLSVTALYASGAGEALSGKGSTLEERGSPQNLVTKDITDTSIGAYWTSAPGMVRGYRVSWKSLYDDIEAGETTLPGDAIHTMIENLQPETKYKISVFATYSSGEGEPVTGDATTELSQDSKILRVDEETEHTMRVTWKAAPGKVVNYRVVYRPQGGGRQMVAKVPPTVTSTVLKRLQPQTTYDITVLPMYKTGEGKLRQGSGTTASRFKSPRNLKTSDPTMSSFRVTWEPAPGEVKGYKVTFHPTGDDRRLGELVLGPYDNTVVLEELRAGTTYRVNVFGMFDGGESLPLVGQEMTTLSDTTVTPFLSSGMDCLTRAEADIVLLVDGSWSIGRANFRTVRSFISRIVEVFEIGPKRVQIALAQYSGDPRTEWQLNAHRDKKSLLQAVANLPYKGGNTLTGMALNFIRQQSFKTQAGMRPRARKIGVLITDGKSQDDVEAPSKKLKDEGVELFAIGIKNADEVELKMIATDPDDTHAYNVADFESLSKIVDDLTINLCNSVKGPGDLEAPTNLVISERTHRSFRVSWTPPSDSVDRYKVEYYPVSGGKRQEFYVSRLDTSTVLKDLKPETDYVVNVYSVVEDEYSEPLKGTEKTLPVPVVSLNIYDVGPTTMHVQWQPVGGATGYTVSYQPTRSPEGTKPKEMRVGPTVNDVQLTGLLPNTEYEVTVQAVLYDLTSEPAKAREVTLPLPRPQDVKLRDVTHSTMNVVWEPVLGKVRKYIVRYKTPDEEFKEVEVDRSRASTILKDLSSQTQYTVSVSAVYDEGTSPPATAYDTTRRVPAPTNLQFTEVTPESFRGTWDHGASDVSLYRITWAPVGNPDKMETILNGDENTLVFENLNPNTPYEVSITAIYPDESESEDLSGTERTLRLIPLTTQAPKSGPRNLQVYNATSNSLTVKWDPASGRVQKYRITYQPSTGEGNEQTITVGGRQNSVLLQKLKPDTPYTITVYSQYPDGEGGRMTGRGKTKPLNTVRNLRVYDPSTSSLSVRWDHAEGNPRQYKLFYAPTSGGPEELVPIPGNTNYAILRNLQPDTPYTITVVPVYTEGDGGRTSDTGRTLVRGLARNIQVYNPTPNSLDVRWDPAPGPVQQYRIVYSPVAGTRPSESIVVPGNTRTVHLERLIPDTPYSVNIVALYSDGEGNPSPSQGRTLPRSGPRNIRVFGETTNSLSVAWDHADGPVQQYRIIYSPTVGDPIDEYTTVPGRRNNVILQPLQPDTPYKITVIAIYEDGDGGHLTGNGRTVGLLPPQNIHIFDEWYTRFRVSWDPSPSPVLGYKIVYKPVGSNEPMEAFVGEVTSYTLHNLNPSTTYDVSVYAQYDSGLSVPLTDQGTTLYLNVTDLKTYQVGWDTFCVKWSPHRAATSYRLKLSPADGTRGQEITVRGSETSHCFTGLSPEAEYGVTVFVQTPNLEGPGVPIKEQTTVKPTEAPTEPPTPSPPPTIPPARDVCKGAKADIVFLTDASWSIGDDNFNKVVKFIFNTVGAFDEVNPAGIQVSFVQYSDEVKSEFKLNTYNDKALALGALQNIRYRGGNTRTGKALTFIKEKVLTWESGMRKNVPKVLVVVTDGRSQDEVKKAAFVIQQSGFSVFVVGVADVDYNELANIASKPSERHVFIVDDFESFEKIEDNLITFVCETATSSCPLIYLDGYTSPGFKMLEAYNLTEKNFASVQGVSLESGSFPSYSAYRLQKNAFINQPTAELHPNGLPPSYTIILLFRLLPETPSDPFAIWQITDRDYRPQVGVIADPSSKTLSFFNKDTRGEVQTVTFDTDEVKTLFYGSFHKVHIVVTSKSVKIYIDCYEIIEKDIKEAGNITTDGYEILGKLLKGERKSATFQIQSFDIVCSPVWTSRDRCCDIPSRRDEAKCPALPNACTCTQDSVGPPGPPGPAGGPGAKGPRGERGINGAVGPPGPRGDTGPPGPQGPPGPQGPNGLSIPGEQGRQGMKGDAGEPGLPGRTGTPGLPGPPGPMGPPGDRGFTGKDGAMGPRGPPGPPGSPGSPGVTGPSGKPGKPGDHGRPGQSGLKGEKGDRGDIASQNMMRAVARQVCEQLISGQMSRFNQMLNQIPNDYHSSRNQPGPPGPPGPPGSAGARGEPGPGGRPGFPGTPGMQGPPGERGLPGEKGERGTGSQGPRGPPGPPGPQGESRTGPPGSTGSRGPPGPPGRPGNSGIRGPPGPPGYCDSSQCASIPYNGQGYPEPYVPEGGAYLPEREPFIVPVEPERTAEYEDDYGADEPDQQHPDHMRWRRALRPGPAE +>tr|D6RFR8|D6RFR8_MOUSE Choline/ethanolaminephosphotransferase 1 OS=Mus musculus GN=Cept1 PE=4 SV=1 +MSGHRSTRKRCGDSHPESPVGFGHMSTTGHLCGLILPVLVAFSFTSLWMP +>tr|Q91VK2|Q91VK2_MOUSE Eef1d protein OS=Mus musculus GN=Eef1d PE=1 SV=1 +MATNFLAHEKIWFDKFKYDDAERRFYEQMNGPVTSGSRQLKVMLPNSPEALGQATPGTSSGPGASSGPGGDHSELIVRITSLEVENQNLRGVVQDLQQAISKLEARLSSLEKSSPTPRATAPQTQHVSPMRQVEPPTKKGATPAEDDEDKDIDLFGSDEEEEDKEAARLREERLRQYAEKKAKKPTLVAKSSILLDVKPWDDETDMAQLETCVRSIQLDGLVWGASKLVPVGYGIRKLQIQCVVEDDKVGTDLLEEEITKFEEHVQSVDIAAFNKI +>tr|F6WN43|F6WN43_MOUSE Iron-sulfur cluster co-chaperone protein HscB, mitochondrial (Fragment) OS=Mus musculus GN=Hscb PE=1 SV=1 +XQKSQTEKHFSDKHSTLVNDAYKTLQAPLTRGLYLVS +>sp|Q6NXK2|ZN532_MOUSE Zinc finger protein 532 OS=Mus musculus GN=Znf532 PE=1 SV=1 +MTMGDMKTPDFDDLLAAFDIPDMVDPKAAIESGHDDHESHIKQNAHVDDDSHTPSSSDVGVSVIVKNVRNIDSSEGVEKDGHNPTGNGLHNGFLTASSLDSYGKDGAKSLKGDTPASEVTLKDPAFSQFSPISSAEEFEDDEKIEVDDPPDKEEARAGFRSNVLTGSAPQQDFDKLKALGGENSSKTGVSTSGHTDKNKVKREAESNSITLSVYEPFKVRKAEDKLKENSEKMLESRVLDGKPSSEKSDSGIAAAASSKTKPSSKLSSCIAAIAALSAKKAASDSCKEPVANSREASPLPKEVNDSPKAADKSPESQNLIDGTKKASLKPSDSPRSVSSENSSKGSPSSPVGSTPAIPKVRIKTIKTSSGEIKRTVTRVLPEVDLDSGKKPSEQAASVMASVTSLLSSSASATVLSSPPRAPLQTAMVTSAVSSAELTPKQVTIKPVATAFLPVSAVKTAGSQVINLKLANNTTVKATVISAASVQSASSAIIKAANAIQQQTVVVPASSLANAKLVPKTVHLANLNLLPQGAQATSELRQVLTKPQQQIKQAIINAAASQPPKKVSRVQVVSSLQSSVVEAFNKVLSSVNPVPVYTPNLSPPANAGITLPMRGYKCLECGDAFALEKSLSQHYDRRSVRIEVTCNHCTKNLVFYNKCSLLSHARGHKEKGVVMQCSHLILKPVPADQMIVPPSSNTAASTLQSSVGAATHTVPKVQPGIAGAVISAPASTPMSPAMPLDEDPSKLCRHSLKCLECNEVFQDEPSLATHFQHAADTSGQQMKKHPCRQCDKSFSSSHSLCRHNRIKHKGIRKVYACSHCPDSRRTFTKRLMLERHIQLMHGIKDPDVKELSDDAGDVTNDEEEEAEIKEDAKVPSPKRKLEEPVLEFRPPRGAITQPLKKLKINVFKVHKCAVCGFTTENLLQFHEHIPQHRSDGSSHQCRECGLCYTSHGSLARHLFIVHKLKEPQPVSKQNGAGEDSQQENKPSPEDEAAEGAASDRKCKVCAKTFETEAALNTHMRTHGMAFIKSKRMSSAEK +>sp|P58006|SESN1_MOUSE Sestrin-1 OS=Mus musculus GN=Sesn1 PE=1 SV=3 +MRLAAASNEAYAASLAVSELLSCHQCGGDRGQDEELGIRIPRPLGHGPSRFIPEKEMLQVGSEDAQMHALFADSFAALGRLDNITLVMVFHPQYLESFLKTQHYLLQMDGPLPLHYRHYIGIMAAARHQCSYLVNLHVSDFLHVGGDPKWLNGLENAPQKLQNLGELNKVLAHRPWLITKEHIEGLLKAEEHSWSLAELVHAVVLLTHYHSLASFTFGCGISPEIHCDGGHTFRPPSVSNYCICDITNGNHSVDEMQVNSAGNASVSDSFFEVEALMEKMRQLQECREEEEASQEEMASRFEMEKRESMFVFSSDDDEVTPARDVSRHFEDTSYGYKDFSRHGMHVPTFRVQDYCWEDHGYSLVNRLYPDVGQLIDEKFHIAYNLTYNTMAMHKDVDTSMLRRAIWNYIHCMFGIRYDDYDYGEINQLLDRSFKVYIKTVVCTPEKVTKRMYDSFWRQFKHSEKVHVNLLLIEARMQAELLYALRAITRYMT +>tr|A0A1B0GSE5|A0A1B0GSE5_MOUSE Ubiquitin carboxyl-terminal hydrolase CYLD OS=Mus musculus GN=Cyld PE=1 SV=1 +MSSGLWSQEKVTSPYWEERIFYLLLQECSVTDKQTQKLLKVPKGSIGQYIQDRSVGHSRVPSTKGKKNQIGLKILEQPHAVLFVDEKDVVEINEKFTELLLAITNCEERLSLFRNRLRLSKGLQVDVGSPVKVQLRSGEEKFPGVVRFRGPLLAERTVSGIFFGVELLEEGRGQGFTDGVYQGKQLFQCDEDCGVFVALDKLELIEDDDNGLESDFAGPGDTMQVEPPPLEINSRVSLKVGESTESGTVIFCDVLPGKESLGYFVGVDMDNPIGNWDGRFDGVQLCSFASVESTILLHINDIIPDSVTQERRPPKLAFMSRGVGDKGSSSHNKPKVTGSTSDPGSRNRSELFYTLNGSSVDSQQSKSKNPWYIDEAFGGYLSEVVEENTPPKMEKEGLEIMIGKKKGIQGHYNSCYLDSTLFCLFAFSSALDTVLLRPKEKNDIEYYSETQELLRTEIVNPLRIYGYVCATKIMKLRKILEKVEAASGFTSEEKDPEEFLNILFHDILRVEPLLKIRSAGQKVQDCNFYQIFMEKNEKVGVPTIQQLLEWSFINSNLKFAEAPSCLIIQMPRFGKDFKLFKKIFPSLELNITDLLEDTPRQCRICGGLAMYECRECYDDPDISAGKIKQFCKTCSTQVHLHPRRLNHSYHPVSLPKDLPDWDWRHGCIPCQKMELFAVLCIETSHYVAFVKYGKDDSAWLFFDSMADRDGGQNGFNIPQVTPCPEVGEYLKMSLEDLHSLDSRRIQGCARRLLCDAYMCMYQSPTMSLYK +>sp|Q60880|OL141_MOUSE Olfactory receptor 141 OS=Mus musculus GN=Olfr141 PE=3 SV=2 +MRNITEATFFVLKGLTDNNELQIILFLLFLAIYIFTLIGNVGLIILVVGDSQLHNPMYCFLSVLSSVDACYSTDITPNMLVGFMSKSKIISFYGCATQMFLAVTFGTTECFLLAAMAYDRYVAIHDPLLYAVSMSPRVYIPLIIASYAGGIVHAIIHTVATFSLSFCRSNEVKHIFCDIPPLLAISCSETYVNELLLFFFVSFIELVTILIVLVSYAFILLSILKMNSSEGRRKVFSTCGAHLTAVSIYYGTILFMYVRPSSNYSLEHDMIVSTFYTIGIPMLNPIIYSLRNKDVKEAMKRVLRKKINIKHRIKKLNDFSVFLMP
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/iTRAQ_f4.mgf Wed Jan 22 22:12:14 2020 +0000 @@ -0,0 +1,753 @@ +COM=Conversion to mascot generic +CHARGE=2+ and 3+ +BEGIN IONS +PEPMASS=740.462952 +CHARGE=3+ +SCANS=277 +TITLE=Mo_Tai_iTRAQ_f4.00277.00277.3 +111.017494 85.198502 +112.240982 97.204994 +114.110542 168.274780 +115.107582 369.265503 +115.650398 84.005325 +117.296082 86.641182 +117.595589 82.974037 +120.657990 81.247025 +123.208023 88.939392 +126.714996 76.470490 +126.995316 81.651260 +129.369080 82.580246 +129.410400 90.817963 +132.734039 124.614685 +143.307465 87.847046 +178.966888 94.961578 +179.972855 89.878273 +183.256714 104.533241 +188.080093 123.015953 +212.102753 442.314178 +213.104324 84.621696 +233.001801 107.842552 +244.242355 102.163200 +281.079132 97.696259 +291.216034 243.588058 +309.183807 104.681831 +325.188324 282.187622 +345.226288 167.099777 +347.629883 88.744476 +357.377533 105.747673 +388.266266 1321.324341 +430.317047 94.113419 +458.310547 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