diff --git a/examples/demos/bbox.py b/examples/demos/bbox.py index ea49aef60e1f08355daa9afc111df029c661b0dc..1e4215f456887ce75341d2a2ac6ff8074dc6a054 100644 --- a/examples/demos/bbox.py +++ b/examples/demos/bbox.py @@ -1,4 +1,4 @@ -sdh=io.LoadPDB('data/sdh.pdb') +sdh=io.LoadPDB('sdh.pdb') helix=sdh.Select('rnum=99:128 and cname=A and aname=CA,C,N,O') go=gfx.Entity('helix', gfx.SIMPLE, helix) scene.Add(go) diff --git a/examples/demos/conservation.py b/examples/demos/conservation.py index fa1e2a6cbfeed1fe584d8f6db60f1846ce85bcec..8399ef05bf7560dd9a0b6e079fb7712008a15ad9 100644 --- a/examples/demos/conservation.py +++ b/examples/demos/conservation.py @@ -2,9 +2,9 @@ from ost.seq import alg #------------------------------------------------------------------------------- # Loading structure and alignment #------------------------------------------------------------------------------- -m=io.LoadPDB('data/sh2.pdb') +m=io.LoadPDB('sh2.pdb') mp=m.Select('ishetatm=false') -aln=io.LoadAlignment('data/sh2.aln') +aln=io.LoadAlignment('sh2.aln') aln.AttachView(0, mp) #------------------------------------------------------------------------------- # Calculate conservation of alignment @@ -16,7 +16,7 @@ alg.Conservation(aln) # Setup Graphical Objects for Rendering #------------------------------------------------------------------------------- g=gfx.Entity('SH2', m) -s=io.LoadSurface('data/sh2.vert') +s=io.LoadSurface('sh2.vert') gs=gfx.Surface('SH2-surf', s) scene.Add(gs) scene.Add(g) diff --git a/examples/demos/sample.dcd b/examples/demos/data/sample.dcd similarity index 100% rename from examples/demos/sample.dcd rename to examples/demos/data/sample.dcd diff --git a/examples/demos/sample.pdb b/examples/demos/data/sample.pdb similarity index 100% rename from examples/demos/sample.pdb rename to examples/demos/data/sample.pdb diff --git a/examples/demos/sdh.pdb b/examples/demos/data/sdh.pdb similarity index 100% rename from examples/demos/sdh.pdb rename to examples/demos/data/sdh.pdb diff --git a/examples/demos/data/sh2.aln b/examples/demos/data/sh2.aln new file mode 100644 index 0000000000000000000000000000000000000000..45daa963b90571581ffe75d3904757efafe107a8 --- /dev/null +++ b/examples/demos/data/sh2.aln @@ -0,0 +1,214 @@ +CLUSTAL 2.0.12 multiple sequence alignment + + +SH2 -------------------------KP-HPWFFGKIPRAKAEEMLSKQR- 23 +UniRef90_UPI0000EB201F KAELNGKDGFIPKN-------YIEMKP-HPWFFGKIPRAKAEEMLSKQR- 45 +UniRef90_P62993 KAELNGKDGFIPKN-------YIEMKP-HPWFFGKIPRAKAEEMLSKQR- 78 +UniRef90_P62993-2 KAELNGKDGFIPKN-------YIEMKP-HP-------------------- 59 +UniRef90_P87379 KAELNGKDGFIPKN-------YIEMKA-HPWFFGKIPRAKAEEMLGKQR- 78 +UniRef90_UPI00016E653C KAELRGKDGFIPKN-------YIEMKA-HPWFYGKIPRAKAEEILNKQR- 78 +UniRef90_UPI00016E653B KAELRGKDGFIPKN-------YIEMKA-HPWFYGKIPRAKAEEILNKQR- 78 +UniRef90_Q4T656 DQALS-FASLLPVS-------FSAC---CRWFYGKIPRAKAEEILNKQR- 75 +UniRef90_UPI0001555716 KAELNGKDGFIPKN-------YIEMKP-HLWFFGKIPRAYAEEMLGKQL- 388 +UniRef90_UPI000180AF26 KAEQDGKEGLVPMN-------YIQMKP-CEWFARNMTRANAELRL-KNA- 52 +UniRef90_UPI000180AF37 KAEQDGKEGLVPMN-------YIEIKE-CEWFARNMTRANAELRL-KNT- 77 +UniRef90_A8XPY6 KAELDGTEGFIPSN-------YIRMGD-CSWYLGKITRNDAEVLLKKSNV 79 +UniRef90_P29355 KAELDGNEGFIPSN-------YIRMTE-CNWYLGKITRNDAEVLLKKPTV 79 +UniRef90_UPI000186E6C5 RAELDSKEGLIPSN-------YIEMKN-HDWYYGRITRADAEKLLMNK-- 77 +UniRef90_Q08012 RAELDGKEGLIPSN-------YIEMKN-HDWYYGRITRADAEKLLSNK-- 77 +UniRef90_B7P0R2 RAELDSKEGLIPSN-------YIEMKK-HDWYYGRITRADAEKLLSNK-- 77 +UniRef90_D3PIQ8 RAESGGKEGLIPSN-------YIDMKP-HDWYYSRMTRATAEKLLSNK-- 77 +UniRef90_C4WWT7 RAEFEGKEGLIPSN-------YIEMKN-HDWYYGKITRADAEKLLDQQ-- 77 +UniRef90_UPI0000586DB6 -------------------------------------RDGAEELLKND-- 40 +UniRef90_UPI0001CBA623 KAELDGREGFIPKN-------YITMRP-HDWFHGKISRAKAEELLQLQP- 78 +UniRef90_UPI0001CBA624 NAELDGREGLIPKN-------YIEMKP-HEWFHGKISREKAEELLQLQS- 77 +UniRef90_UPI000192619C KAEQNGKEGFVPKN-------YIQMKP-HSWYYGKIRRSEAEQLLLQEP- 52 +UniRef90_UPI0000521DDC RAEIDGRMGLVPKN-------YIELKA-HDWYHGKISRVKAEQSLNKPHY 79 +UniRef90_C1LZF7 LAEQEGRTGLIPCN-------YITMRP-HPWYIRHCSRMEAEERLQEIDQ 79 +UniRef90_UPI0000E478D2 LAHQGAKQGLVPEN-------YLKIEKSHPWYVGKISRKVAEEYLMSMP- 80 +UniRef90_UPI0000E49A1C ----------MGPK-------HTYPEIAMAWFFPTITRKNAELLLMQE-- 31 +UniRef90_A8E5T1 KAELFGREGYIPKN-------YIKVKP-HPWYAGRISRQVAEEILLKRNF 79 +UniRef90_C1C3T6 KAELKGQEGYIPKN-------YIKVKP-HPWYAGRISRQVAEEILLKKRF 79 +UniRef90_Q13588 KAELRGVEGFIPKN-------YIRVKP-HPWYSGRISRQLAEEILMKRNH 79 +UniRef90_UPI0001C606E3 KAELRGAEGFVPKN-------YIHIKP-HPWYSGRISRQLAEEILMKRNQ 79 +UniRef90_Q9CX99 KAELRGAEGFVPKN-------YIRVKP-HPWYSGRISRQLAEETLMKRNH 79 +UniRef90_UPI0000DA3575 GVGLKPIEGMRPTNRTXRIPADIVPSP-HRWYSGRISRQLAEETLMKRNH 86 +UniRef90_UPI0000D9440A KAELRGAEGFIPKN-------YIQVKP-HPWFAGRISRQFAEEILLRRNH 79 +UniRef90_UPI000155C0E1 RTSLLGGESFFYKN-------IQKLSP-SPWYAGRISRQLAEEVLLKRNH 79 +UniRef90_UPI0000E80FCB KAELYGCEGFVPKN-------YIKVKP-HPWYAGRISRHVAEELLLKRRY 79 +UniRef90_UPI00016E4BE7 TAELHNRKGFVPKN-------YINLRP-HAWFAGRISRSVAESRLRQRE- 78 +UniRef90_Q503S8 TAEFVNRKGYVPKN-------YISLRP-HAWFAGRISRHVAENRLHQRD- 78 +UniRef90_Q4V9Q1 TAELLGRRGYVPKN-------YINVRP-HTWFVGGISRQAAENRLRPLE- 78 +UniRef90_UPI00017B202F TAEIQGKRGYIPQN-------YISLLP-YPWFVGRVSRLEAEKRLRWQD- 78 +UniRef90_UPI0000E25B42 KAELGSQEGYVPKN-------FIDIQF-PEWFHEGLSRHQAENLLMGKE- 149 +UniRef90_O75791 KAELGSQEGYVPKN-------FIDIQF-PKWFHEGLSRHQAENLLMGKE- 76 +UniRef90_B7Z8F8 RHKLNP---FSSK----------------RWFHEGLSRHQAENLLMGKE- 50 +UniRef90_UPI00005BC6B6 KAELGSQEGYVPKN-------FIEIEF-PEWFHEGLSRHQAESLLMGKE- 76 +UniRef90_O89100 KAELGSQEGYVPKN-------FIDIEF-PEWFHEGLSRHQAENLLMGKD- 76 +UniRef90_UPI0000EDE7DF KAELKSHEGYVPKN-------FIDIHI-PGWFHEGISRHEAESLLMGKE- 76 +UniRef90_UPI0000F2E19C KAELGSQEGYVPKN-------FIDIQF-PSWFHEDISRHDAESLLMGKD- 241 +UniRef90_UPI0000E7F8B9 KAELRSQEGYVPKN-------FIDFHV-PPWFDEKISRHEAESILMNKG- 76 +UniRef90_UPI0000ECD2B7 KAELRSQEGYVPKN-------FIDFHV-PPWFDEKISRHEAESILMNKG- 76 +UniRef90_UPI000194E163 KAELRSHEGYVPKN-------FIDFHV-PHWFDEKISRHEAENLLMSKG- 91 +UniRef90_B5X487 KAELHGQEGFVPQN-------YIERQT-PSWFKETASRSSAEELLMSRE- 76 +UniRef90_Q567F1 KAELHGHEGYVPKN-------YVDRQI-PSWFKESASRGSAEETLMSRE- 76 + + +SH2 -------HDGAFLIRESESA--PGDFSL----SVKFGNDVQHFKVLR--D 58 +UniRef90_UPI0000EB201F -------HDGAFLIRESESA--PGDFSL----SVKFGNDVQHFKVLR--D 80 +UniRef90_P62993 -------HDGAFLIRESESA--PGDFSL----SVKFGNDVQHFKVLR--D 113 +UniRef90_P62993-2 -----------------------------------FGNDVQHFKVLR--D 72 +UniRef90_P87379 -------HDGAFLIRESESA--PGDFSL----SVKFGNDVQHFKVLR--D 113 +UniRef90_UPI00016E653C -------RDGAFLIRESESA--PGDFSL----SVKYGNDVQHFKVLR--D 113 +UniRef90_UPI00016E653B -------RDGAFLIRESESA--PGDFSL----SVKYGNDVQHFKVLR--D 113 +UniRef90_Q4T656 -------RDGAFLIRESESA--PGDFSL----SVKYGNDVQHFKVLR--D 110 +UniRef90_UPI0001555716 -------NYGSFFILXXXXP--PGDALTGARSTPRFGNDVQHFKVLR--D 427 +UniRef90_UPI000180AF26 -------LDESFLVRESEST--PGDFSL----SVKTNSGVQHFKVLR--D 87 +UniRef90_UPI000180AF37 -------LDGSFLVRESEST--PGEFSV----SVKTNSGVQHFKVLR--D 112 +UniRef90_A8XPY6 -------RDGHFLVRQCESS--PGEFSI----SVRFQDSVQHFKVLR--D 114 +UniRef90_P29355 -------RDGHFLVRQCESS--PGEFSI----SVRFQDSVQHFKVLR--D 114 +UniRef90_UPI000186E6C5 -------HEGAFLIRVSESS--PGDFSL----SVKCSDGVQHFKVLR--D 112 +UniRef90_Q08012 -------HEGAFLIRISESS--PGDFSL----SVKCPDGVQHFKVLR--D 112 +UniRef90_B7P0R2 -------HEGAFLIRVSESS--PGDFSL----SVRCGDGVQHFKVLR--D 112 +UniRef90_D3PIQ8 -------HEGAFVIRVSESS--PGDFSL----SVKCGDGVQHFKVLR--D 112 +UniRef90_C4WWT7 -------PEGCFLVRISESS--PGDFSL----SVKCGDGVQHFKVLR--D 112 +UniRef90_UPI0000586DB6 -------GDGAFLIRESEGT--PGDYSL----SVKFVDGVQHFKVLR--D 75 +UniRef90_UPI0001CBA623 -------HDGAFLIRESESA--PGDFSL----SVKFKDEVQHFKVLR--D 113 +UniRef90_UPI0001CBA624 -------YDGAFLIRESEST--PGDFSL----SVKFKDGVQNFKILR--D 112 +UniRef90_UPI000192619C -------HDGAYLIRDSEST--AGDFSL----SVKFNNQVQHFKVLR--D 87 +UniRef90_UPI0000521DDC -------PDGAFLIRESESS--PGDFSL----SVKYGSAVQHFKVLR--D 114 +UniRef90_C1LZF7 ETAQHLQPDGAFILRQSEAD--GKGFSL----SVKQGCEVLHFKVLQ--D 121 +UniRef90_UPI0000E478D2 -------SDGAFMIRDSESNPDSGNFSL----SVKFRDQVQHFKILT--D 117 +UniRef90_UPI0000E49A1C -------RNGAFLVRRSESS--EGLYSL----SVKYNESVQHFRILQ--D 66 +UniRef90_A8E5T1 --------VGAFLIRDSESS--PGDFSI----SVNYGHHVQHFKVLRDTE 115 +UniRef90_C1C3T6 --------LGAFLIRDSESS--PGEFSI----SVNYGHHVQHFKVLR--E 113 +UniRef90_Q13588 --------LGAFLIRESESS--PGEFSV----SVNYGDQVQHFKVLR--E 113 +UniRef90_UPI0001C606E3 --------LGAFLIRESESS--PGEFSV----SVNYGDQVQHFKVLR--E 113 +UniRef90_Q9CX99 --------LGAFLIRESESS--PGEFSV----SVNYGDQVQHFKVLR--E 113 +UniRef90_UPI0000DA3575 --------LGAFLIRESESS--PGEFSV----SVNYGDQVQHFKVLR--E 120 +UniRef90_UPI0000D9440A --------LGAFLIRESESS--PGEFSV----SVNYGNQVQHFKVLR--E 113 +UniRef90_UPI000155C0E1 --------LGAFLIRESESS--PGEFSV----SVNYGDQVQHFKVLR--E 113 +UniRef90_UPI0000E80FCB --------VGAFLIRESESA--PGEFSI----SVNYGQHVQHFKVLR--E 113 +UniRef90_UPI00016E4BE7 --------CGAFLVRESESA--PGEFSM----SVSYGDHVQHFKVLQD-- 112 +UniRef90_Q503S8 --------CGSFLVRESESA--PGEFSM----SVSYGDHVQHFKVLKD-- 112 +UniRef90_Q4V9Q1 --------CGAFLIRESEST--PGEFSV----SVSYGDHVQHFKVLKD-- 112 +UniRef90_UPI00017B202F --------PGVFLVRESESA--PGEFSV----SVSYGNRVEHFRVLE--- 111 +UniRef90_UPI0000E25B42 --------VGFFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 183 +UniRef90_O75791 --------VGFFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_B7Z8F8 --------VGFFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 84 +UniRef90_UPI00005BC6B6 --------LGCFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_O89100 --------IGFFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_UPI0000EDE7DF --------VGSFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_UPI0000F2E19C --------VGSFIIRASQSS--PGDFSI----SVRHEDDVQHFKVMR--D 275 +UniRef90_UPI0000E7F8B9 --------VGSFIVRASQNS--HGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_UPI0000ECD2B7 --------VGSFIVRASQNS--HGDFSI----SVRHEDDVQHFKVMR--D 110 +UniRef90_UPI000194E163 --------VGCFVVRASQNS--HGDFSI----SVRHEDDVQHFKVMR--D 125 +UniRef90_B5X487 --------VGGFLIRGSQSS--PGEFSI----SVRHEFDVQHFKVMK--D 110 +UniRef90_Q567F1 --------VGAFLIRGSQSS--PGDFSI----SVRHDYDVQHFKVMK--D 110 + * :*::: + +SH2 GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 93 +UniRef90_UPI0000EB201F GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 115 +UniRef90_P62993 GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 148 +UniRef90_P62993-2 GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 107 +UniRef90_P87379 GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 148 +UniRef90_UPI00016E653C GAGKYFLWVVKFNSLNELVEYHRTTSVSR---------------NQQIFL 148 +UniRef90_UPI00016E653B GAGKYFLWVVKFNSLNELVEYHRTTSVSR---------------NQQIFL 148 +UniRef90_Q4T656 GAGKYFLWVVKFTSLNELVEYHRTTSVSR---------------NQQIFL 145 +UniRef90_UPI0001555716 GAGKYFLWVVKFNSLNELVDYHRSTSVSR---------------NQQIFL 462 +UniRef90_UPI000180AF26 GAGKYFIWLVKFKSLNQLVDYHRTSSVSR---------------SEQILL 122 +UniRef90_UPI000180AF37 GAGKYFIWVVKFSSLNELVVYHRVMTVSG---------------SERIFL 147 +UniRef90_A8XPY6 QNGKYYLWAVKFNSLNELVAYHRTASVSR---------------THTILL 149 +UniRef90_P29355 QNGKYYLWAVKFNSLNELVAYHRTASVSR---------------THTILL 149 +UniRef90_UPI000186E6C5 AQGKFFLWVVKFSSLNELVEYHRTSSVSR---------------SQHVKL 147 +UniRef90_Q08012 AQSKFFLWVVKFNSLNELVEYHRTASVSR---------------SQDVKL 147 +UniRef90_B7P0R2 TLGKFFLWVVKFASLNELVEYHRSASVSR---------------SQDIKL 147 +UniRef90_D3PIQ8 GQGKFFLWVVKFNSLNELVEYHHSASVSR---------------SQDIKL 147 +UniRef90_C4WWT7 AQAKFFLWVVKFDSLNELVDYHRESSVSR---------------SQDVRL 147 +UniRef90_UPI0000586DB6 GAGKYFLWVVKFNSLNQLVEYHRTSSVSR---------------SQTIYL 110 +UniRef90_UPI0001CBA623 GAGKYFLWVVKFNSLNELVEYHRSSSVSR---------------TQTIYL 148 +UniRef90_UPI0001CBA624 GAGKYFLWVVKFNSLNQLVDYHRTSSVSR---------------SEQIFL 147 +UniRef90_UPI000192619C GAGKYFLWVVKFNSLNQLVEYHRAASVSR---------------SQTIYL 122 +UniRef90_UPI0000521DDC GAGKYFLWVVKFSSLNELIKYHREQSISR---------------TQQIML 149 +UniRef90_C1LZF7 EAGKYFFWLSKFDSINQLIDHHRKTSISR---------------NRLLTL 156 +UniRef90_UPI0000E478D2 LAGKYFLWVVKFTSINDLVDYHKDNSVSRTQEIVLNEPCVPIEDANQRPQ 167 +UniRef90_UPI0000E49A1C TAGKFHLWIVKFPSLDALVDYYRTTSVTR---------------ENQVST 101 +UniRef90_A8E5T1 SNGKYYLWEAKFNSLNELVDYYRRHSIAK---------------FHEVFL 150 +UniRef90_C1C3T6 KSGTYFLWETKFGSLNELVEFYRSSSIAK---------------THPVLL 148 +UniRef90_Q13588 ASGKYFLWEEKFNSLNELVDFYRTTTIAK---------------KRQIFL 148 +UniRef90_UPI0001C606E3 ASGKYFLWEEKFNSLNELVDFYRTTTIAK---------------KRQIFL 148 +UniRef90_Q9CX99 ASGKYFLWEEKFNSLNELVDFYRTTTIAK---------------RRQIFL 148 +UniRef90_UPI0000DA3575 ASGKYFLWEEKFNSLNELVDFYRTTTIAK---------------RRQIFL 155 +UniRef90_UPI0000D9440A NMGKYFLWEEKFNSLNELVDFYRTTTIAK---------------KKQIFL 148 +UniRef90_UPI000155C0E1 RIGKYYLWEEKFNSLNELVDFYRTTTIAK---------------KKQIFL 148 +UniRef90_UPI0000E80FCB RNGKYFLWEEKFNSLNELVDFYRTTTIAK---------------KQQIFL 148 +UniRef90_UPI00016E4BE7 RGGQYYVWDELFPSLNELVEFYHCNSIAR---------------ERTVLL 147 +UniRef90_Q503S8 REGYYFVWEEIFPSLNQLVDFYKTNSIAK---------------ERTVFL 147 +UniRef90_Q4V9Q1 GLGQYFIWDEVFSSLNQLVDFYRINSIAK---------------ERTVFL 147 +UniRef90_UPI00017B202F GGGQYCIWEESFCSLNRLVDFYRTHSIAM---------------DKVVCL 146 +UniRef90_UPI0000E25B42 NKGNYFLWTEKFPSLNKLVDYYRTNSISR---------------QKQIFL 218 +UniRef90_O75791 NKGNYFLWTEKFPSLNKLVDYYRTNSISR---------------QKQIFL 145 +UniRef90_B7Z8F8 NKGNYFLWTEKFPSLNKLVDYYRTNSISR---------------QKQIFL 119 +UniRef90_UPI00005BC6B6 NKGNYFLWTEKFPSLNKLVDYYRKNSISK---------------QKQIFL 145 +UniRef90_O89100 TKGNYFLWTEKFPSLNKLVDYYRTTSISK---------------QKQVFL 145 +UniRef90_UPI0000EDE7DF AKGHYFLWTEKFQSLNRLVEFYKTSSISR---------------QKQIFL 145 +UniRef90_UPI0000F2E19C AKGHYFLWTEKFQSLNQLVNFYRTSSISK---------------QKQIYL 310 +UniRef90_UPI0000E7F8B9 SKGNYYLWTEKFYSLNKLVDYYRTSTISR---------------QKQILL 145 +UniRef90_UPI0000ECD2B7 SKGNYYLWTEKFYSLNKLVDYYRTSTISR---------------QKQILL 145 +UniRef90_UPI000194E163 SKGSYYLWTEKFHSLNKLVDYYKTSSISR---------------QKQIFL 160 +UniRef90_B5X487 SKGHYFLWSEKFTSLNKLVDFYKNTSISK---------------QRDIYL 145 +UniRef90_Q567F1 KSGHYYLWTEKFTSLNKLVDFYKTTSISK---------------QKEIFL 145 + . : .* * *:: *: .:: ::: . + +SH2 RDIEQVP------------------------------------------- 100 +UniRef90_UPI0000EB201F RDIEQVPQQNSIFSLCQR----TSLTLCSIVSLEASEEENPVVREWSPHS 161 +UniRef90_P62993 RDIEQVP------------------------------------------- 155 +UniRef90_P62993-2 RDIEQVP------------------------------------------- 114 +UniRef90_P87379 RDIEQVPQVHGGDRATS--------------------------------- 165 +UniRef90_UPI00016E653C REIEQ--------------------------------------------- 153 +UniRef90_UPI00016E653B REIEQVTQVNVGTHYIN--------------------------------- 165 +UniRef90_Q4T656 RDIEQVTQV----------------------------------------- 154 +UniRef90_UPI0001555716 RDIEQMPQQKSPVCDRLS----FLFCAVNCRACSDGVFHG---------- 498 +UniRef90_UPI000180AF26 RHPIIS-------------------------------------------- 128 +UniRef90_UPI000180AF37 LHPIS--------------------------------------------- 152 +UniRef90_A8XPY6 ADMNV--------------------------------------------- 154 +UniRef90_P29355 SDMNV--------------------------------------------- 154 +UniRef90_UPI000186E6C5 RDMVP--------------------------------------------- 152 +UniRef90_Q08012 RDMIP--------------------------------------------- 152 +UniRef90_B7P0R2 RDMHP--------------------------------------------- 152 +UniRef90_D3PIQ8 KEIIC--------------------------------------------- 152 +UniRef90_C4WWT7 RDMPAATQNG---------------------------------------- 157 +UniRef90_UPI0000586DB6 KDRKS--------------------------------------------- 115 +UniRef90_UPI0001CBA623 LKMHV--------------------------------------------- 153 +UniRef90_UPI0001CBA624 KDKQ---------------------------------------------- 151 +UniRef90_UPI000192619C KDMTN--------------------------------------------- 127 +UniRef90_UPI0000521DDC VDLPV--------------------------------------------- 154 +UniRef90_C1LZF7 VDLVPSKRFPTN-------------------------------------- 168 +UniRef90_UPI0000E478D2 PAMQQSR------------------------------------------- 174 +UniRef90_UPI0000E49A1C QSVEQWS------------------------------------------- 108 +UniRef90_A8E5T1 CDEEQ--------------------------------------------- 155 +UniRef90_C1C3T6 RDEEE--------------------------------------------- 153 +UniRef90_Q13588 RDEEP--------------------------------------------- 153 +UniRef90_UPI0001C606E3 RDEEP--------------------------------------------- 153 +UniRef90_Q9CX99 CDEQP--------------------------------------------- 153 +UniRef90_UPI0000DA3575 CDEQP--------------------------------------------- 160 +UniRef90_UPI0000D9440A RDEEP--------------------------------------------- 153 +UniRef90_UPI000155C0E1 RDEEQ--------------------------------------------- 153 +UniRef90_UPI0000E80FCB RDDEQ--------------------------------------------- 153 +UniRef90_UPI00016E4BE7 RDPEQ--------------------------------------------- 152 +UniRef90_Q503S8 RDLDH--------------------------------------------- 152 +UniRef90_Q4V9Q1 RDPEG--------------------------------------------- 152 +UniRef90_UPI00017B202F RDPPS--------------------------------------------- 151 +UniRef90_UPI0000E25B42 RDRTREDQGHRGNSLDR---RSQGGPHLSGAVGEEIRPSMNRKLSDHPPT 265 +UniRef90_O75791 RDRTREDQGHRGNSLDR---RSQGGPHLSGAVGEEIRPSMNRKLSDHPPT 192 +UniRef90_B7Z8F8 RDRTREDQGHRGNSLDR---RSQGGPHLSGAVGEEIRPSMNRKLSDHPPT 166 +UniRef90_UPI00005BC6B6 RDRTREEQGQRGNSLDR---RSQGGHPLSGAVGEEIRPSMNRKPSDHP-L 191 +UniRef90_O89100 RDGTQ-DQGHRGNSLDR---RSQGGPHPSGTVGEEIRPSVNRKLSDHLPL 191 +UniRef90_UPI0000EDE7DF RDGTREDQERRGGSLDR---RAQEGLGLGGACGEEIRVPMNRKMSDLHPP 192 +UniRef90_UPI0000F2E19C RDGGREEQDRWGGSLER---RLQEGLHISGGVGEETRPSTNRKQSDHPPA 357 +UniRef90_UPI0000E7F8B9 RDDSREEKERRGGSLER---MSRDGLHVGGAAAEAHS-SMSKRYVDHP-- 189 +UniRef90_UPI0000ECD2B7 RDDSREEKERRGGSLER---MSRDGLHVGGAAAEAHS-SMSKRYVDHPVP 191 +UniRef90_UPI000194E163 RDNSQEEKERHGGSLER---IGREGFHMGGAAGEDHS-SISKRYVEYPIP 206 +UniRef90_B5X487 RDGSRDDQSPSTPQPLKRGSLPEERS-----YGAPTAATSHRRASDLP-- 188 +UniRef90_Q567F1 RDGSGDE--PRAPPPIK--SQPEVRPPPGGGYGSPQTSSQNRSTTDPT-- 189 + diff --git a/examples/demos/sh2.face b/examples/demos/data/sh2.face similarity index 100% rename from examples/demos/sh2.face rename to examples/demos/data/sh2.face diff --git a/examples/demos/sh2.pdb b/examples/demos/data/sh2.pdb similarity index 100% rename from examples/demos/sh2.pdb rename to examples/demos/data/sh2.pdb diff --git a/examples/demos/sh2.vert b/examples/demos/data/sh2.vert similarity index 100% rename from examples/demos/sh2.vert rename to examples/demos/data/sh2.vert diff --git a/examples/demos/load_and_display.py b/examples/demos/load_and_display.py index 94ec016e2084f70043efb2db06364191fde1068b..382197ea7822ee2506125236722f7a0569bbb423 100644 --- a/examples/demos/load_and_display.py +++ b/examples/demos/load_and_display.py @@ -1,5 +1,5 @@ # Load chain A of SDH -ent=io.LoadPDB('data/sdh.pdb', restrict_chains='A') +ent=io.LoadPDB('sdh.pdb', restrict_chains='A') # create graphics object go=gfx.Entity('SDH', ent) diff --git a/examples/demos/rendermodes.py b/examples/demos/rendermodes.py index 0c5077b01b2c35ffecac109a4f41e14b8a47e149..b45cd500cfde0531f35754b90486ba413fb3c233 100644 --- a/examples/demos/rendermodes.py +++ b/examples/demos/rendermodes.py @@ -1,5 +1,5 @@ # load pdb file -eh=io.LoadEntity("data/sdh.pdb") +eh=io.LoadEntity("sdh.pdb") sdh_go=gfx.Entity("SDH2", eh.Select("cname=A")) diff --git a/examples/demos/test_trj_blur.py b/examples/demos/test_trj_blur.py index 4619374a7e25b03d2c923df758b7996fd8cac8a7..eedba6bb32e05392775aca4ada5a6459316ba500 100644 --- a/examples/demos/test_trj_blur.py +++ b/examples/demos/test_trj_blur.py @@ -18,7 +18,7 @@ class Anim(QtCore.QTimer): self.cg_.CopyFrame(self.frame_) go.UpdatePositions() -cg = io.LoadCHARMMTraj("data/sample.pdb","data/sample.dcd") +cg = io.LoadCHARMMTraj("sample.pdb","sample.dcd") eh=cg.GetEntity() ev=eh.Select("not ele=H") go=gfx.Entity("mol",gfx.SIMPLE, ev) @@ -29,6 +29,5 @@ scene.SetCenter(go.GetCenter()) scene.AutoAutoslab(True) anim=Anim(cg,go) - print 'Demo 6: Import of a CHARMM trajectory. Type anim.stop() to halt animation, anim.start(100) to start it again with stepsize 100!Starting animation now....' anim.start(50)