CPYA 4.2673 552# ' ,XJY8@ { `??SimData_DH" B/hyc0Roc11!ýbc]Qcn|f:cn>cSDbppVMbnv8bݪc aB`ZZ%0\qU1W7L-GAm!5X+N/tY"[r0!$mF5>*:Y[q'_bz+T,t,t,t,t,t { `??SimData_INJV# @@@@@@@@@@@@@@@@@@@@@@@@@,t,t,t,t,t { `??SimData_Xt$ T~?Tt$?Yޖ?Bi?(\?W2ı? qh?%u?1%?Q? ?DJY?&?5gDio?Q?H}?m4@?QI??_?< ףp=? F%u?|гY?_v?~=yX??,t,t,t,t { `??SimData_Mt% ?gEx?hLcX?`Y8?Zc?(:`?85׸?ERF+??c q-y?[Y?:? >?ՌR?)\޷?M>ؿ?zz?Z@?ण,e?{v=G?r)r)?9 ?xHI?QtUж?ISڮ??,t,t,t,t { ??0SimData_XMt& rh|??K?jt?2Zd?L?Zd;?Mb?/$?t??K7A ?Cl?Zd?Sc?̬?(?/ZD?On?2^I ?133333?S?%1?Zd;/?I +??,t,t,t,t,t { `??SimData_NDH' ^0e;-ۺk5:."yyf H&mU(vpZu 1w]2"كEB-NOf^csaqoU=C>2<:$:+~?@ABCDEFGH  k #qJI?BgBg?(Store (  I?BgBg?(  Status8@@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ |||numpointsrangeEditPeakitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #dd(__WIOTN (  d( %8M0w02{{{{ k #POd@"k"k@(@RNASECMP ( @Od@"k"k@(@ @ ddd"Arial $W8 2WH"Arial: $W8 2WH k #o2o2 5P?>o?(TEXE ( 2 5P?>o?( set col(NDH) -e 0; col(NDH)=col(DH); col(NDH)/=col(injv); col(NDH)*=1E3/SYRNG_C_%H; dummy=col(Xt); dummy/=col(Mt); get dummy -e npts; set col(XMt) -e 0; set col(XMt) -e (npts); copy -b 2 dummy col(XMt) -b 1 -e (npts-1); del dummy; k #dd(>>__LayerInfoStorage7 (  d(  DH`? c  INJV`  Xt`  Mt`  XMt  NDH` c   P   @ P   "&@*# P  @)" P   P  P P   P   @ P   "&@#* P  @") P   P  P P   P   P   P   P   P   P MaxeGxƂQ, DELTAH,FdXX߼1BAR9:BAXX  ^@?@>@?@l ")"q3@-? ף= ף= Pd, k #y??(ITCType (  y??(  jITCType??@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ -QTypeitem 2item 3item 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #qJI?BgBg?(Store (  I?BgBg?(  Status8@@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ |||numpointsrangeEditPeakitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #dd(__WIOTN (  d( %8M0w02{{{{ k #POd@"k"k@(@RNASECMP ( @Od@"k"k@(@ @ ddd"Arial $W8 2WH"Arial: $W8 2WH k #o2o2 5P?>o?(TEXE ( 2 5P?>o?( set col(NDH) -e 0; col(NDH)=col(DH); col(NDH)/=col(injv); col(NDH)*=1E3/SYRNG_C_%H; dummy=col(Xt); dummy/=col(Mt); get dummy -e npts; set col(XMt) -e 0; set col(XMt) -e (npts); copy -b 2 dummy col(XMt) -b 1 -e (npts-1); del dummy; k #dd(>>__LayerInfoStorage7 (  d(  DH `? c  INJV `   Xt `   Mt `   XMt   NDH ` c   P   @ P   "&@*# P  @)" P   P  P P   P   @ P   "&@#*! P  @")  P   P  P P   P   P   P   P   P   P MinE.xƂQ, DELTAH,FdXX:m1BAR9:BAXX  ^@?@>@?@l ")"q3@-? ף= ף= Pd, k #y??(ITCType (  y??(  jITCType??@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ -QTypeitem 2item 3item 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #qJI?BgBg?(Store (  I?BgBg?(  Status8@@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ |||numpointsrangeEditPeakitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #dd(__WIOTN (  d( %8M0w02{{{{ k #POd@"k"k@(@RNASECMP ( @Od@"k"k@(@ @ ddd"Arial $W8 2WH"Arial: $W8 2WH k #o2o2 5P?>o?(TEXE ( 2 5P?>o?( set col(NDH) -e 0; col(NDH)=col(DH); col(NDH)/=col(injv); col(NDH)*=1E3/SYRNG_C_%H; dummy=col(Xt); dummy/=col(Mt); get dummy -e npts; set col(XMt) -e 0; set col(XMt) -e (npts); copy -b 2 dummy col(XMt) -b 1 -e (npts-1); del dummy; k #dd(>>__LayerInfoStorage7 (  d(   DH`? c  INJV`  Xt`  Mt`  XMt  NDH` c   P   @ P   "&@*# P  @)" P   P  P P   P   @ P   "&@#*! P  @")  P   P  P P   P   P   P   P   P   P OptE.xƂQ, DELTAH,FdXX~1BAR9:BAXX  ^@?@>@?@l ")"q3@-? ף= ף= Pd, k #y??(ITCType (  y??(  jITCType??@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ -QTypeitem 2item 3item 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #qJI?BgBg?(Store (  I?BgBg?(  Status8@@@@@@@ @"@$@&@(@*@,@.@0@1@2@3@ |||numpointsrangeEditPeakitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20text 1text 2text 3text 4text 5text 6text 7text 8text 9text 10text 11text 12text 13text 14text 15text 16text 17text 18text 19text 2056789:;<=>?@ABCDEFGH  k #dd(__WIOTN (  d( %8M0w02{{{{ k #POd@"k"k@(@RNASECMP ( @Od@"k"k@(@ @ ddd"Arial $W8 2WH"Arial: $W8 2WH k #o2o2 5P?>o?(TEXE ( 2 5P?>o?( set col(NDH) -e 0; col(NDH)=col(DH); col(NDH)/=col(injv); col(NDH)*=1E3/SYRNG_C_%H; dummy=col(Xt); dummy/=col(Mt); get dummy -e npts; set col(XMt) -e 0; set col(XMt) -e (npts); copy -b 2 dummy col(XMt) -b 1 -e (npts-1); del dummy; k #dd(>>__LayerInfoStorage7 (  d(  DH`? c  INJV`  Xt`  Mt`  XMt  NDH` c   P   @ P   "&@*# P  @)" P   P  P P   P   @ P   "&@#*! P  @")  P   P  P P   P   P   P   P   P   P SimulatorPlot)mp`(#@ORIGIN FdXXQBAq:BAXX!  п@?33333@@@@@ Tl՜˿l "OaS2? ף= ף=Pd2 k ? )OH?h$M?$0Two  in E@  N1 = $(simulator!n1.v1, *2) Sites K1 = $(simulator!k1.v1, *2) M\+(-1) DH1 = $(simulator!Dh1.v1, *2) Cal/Mol/Deg N2 = $(simulator!n2.v1, *2) Sites K2 = $(simulator!k2.v1, *2) M\+(-1) DH2 = $(simulator!Dh2.v1, *2) Cal/Mol/Deg Cell Conc. = $(simulator!cellc.v1, *2) mM Syr. Conc. = $(simulator!cellc.v1, *2) mM Num. of Inj. = $(simulator!points.v1, *2) Inj. Vol = $(simulator!injvol.v1, *2) mL k  `?uE?$#0One  in E@3 # N = $(simulator!n1.v1, *2) Sites K = $(simulator!k1.v1, *2) M\+(-1) DH = $(simulator!Dh1.v1, *2) Cal/Mol/Deg Cell Conc. = $(simulator!cellc.v1, *2) mM Syr. Conc. = $(simulator!cellc.v1, *2) mM Num. of Inj. = $(simulator!points.v1, *2) Inj. Vol = $(simulator!injvol.v1, *2) mL k N 6R}? w?$0>>SimLegend  inE@k \l(1) Simulation Macromolecule Conc. : $(simulator!cellc.v1, *2) mM \l(2) Maximum Macromolecule Conc. : $(maxC) mM \l(3) Minimum Macromolecule Conc. : $(MinC) mM \l(4) Optimal Macromolecule Conc. : $(OptC) mM k #FMB d?Gx ?(i3D ( NiB d?Gx ?(i i GB33pv??m->Rbv?&>&- m?GĮ76Č ??DDD???EEF4bF! G EEEv??m->v?&>&- m?GĮ76Č ?$@@ k i Mr+o?OL  1000 k Kf Y{o#࿲@I$)D@YL  & ) \g(D)H (KCal/mole of Injectant) k x BnAn?R5)$BXB  &h  Molar Ratio k #RyK?K j("__BCO2 ( "yK?K j(" "  ??? @ @@  @ k &\;/礆?Skr?$/Warning  inE  / Warning: Injection heats are too low! k > F 7A`¿ı.n?$Text  inE  here k Ǜ c?><괳?>>_202  ? 23vl k #k%Ǜ c?><괳?(>>__LayerInfoStorage7 (  c?><괳?(  `#? 23vl??    P    P  @;g(? P  @g P   ? P   PI@ P   B P    P  )@  P  @п P   c'? P   P@ P   P   P   P   P   P   P Simulator.p |,(Origin,FrXXe+BAe+BAXX  $@@@$@@zinEf\(R,S2? ף= ף=Pd1 k #.p;&G}*?j /\Ŀ(`BMP ( Yv6`p;&G}*?j /\Ŀ(` ` SimulatorPlot0 k #& = UX?y?( kd2 ( VUX?y?(   tKd (Mol) H׊>h㈵>ꌠ9Y>)FKH9 d E  EBAd BN [ kd2.inc=0.5*10^(int(log(kd2.v1))); k2.v1=1/kd2.v1; run.section(ITCSimulation,Simulator); k #&  X?{b S=?( Kd1 ( T X?{b S=?(   tKd (Mol) ˜VӍ>Hj>ꌠ9Y>)FKH9  p6 5 p l  N o kd1.inc=0.5*10^(int(log(kd1.v1))); k1.v1=1/kd1.v1; BindConstChange=1; run.section(ITCSimulation,Simulator); k % h C \Ux?Z ?$Second  inEA  Second Site k #$ 0 K yRnǗ?@0?( N2 ( YK yRnǗ?@0?(   tN (Sites) ??$@?,t Y U  U7 QY 7 N & run.section(ITCSimulation,Simulator); k #'  ['?m,?( dh1 ( R ['?m,?(   tDH (Cal/Mole/Deg) L@@xD@x  _? > _ [  N power=log(abs(dh1.v1)); if(power==0) power=1; dh1.inc=0.5*10^(int(power)); BindConstChange=1; run.section(ITCSimulation,Simulator); k #$  yRnǗ?,-?( k1 ( ^ yRnǗ?,-?(   tK (1/M) .AA@xD#B ;  M2 1 M I  N m k1.inc=0.5*10^(int(log(k1.v1))); kd1.v1=1/k1.v1; BindConstChange=1; run.section(ITCSimulation,Simulator); k #!  #IPg? :?( n1 ( W IPg? :?(   tN (Sites) ??$@? R( ' R N N : BindConstChange=1; run.section(ITCSimulation,Simulator); k #, kǘ?-ϐ?( Points ( Mkǘ?-ϐ?(   tNumber of Injections 9@?Y@? V~}VRN : BindConstChange=0; run.section(ITCSimulation,Simulator); k #+ >X1`h?%L=?( dh2 ( KX`h?%L=?(   tDH (Cal/Mole/Deg) @@@@xD@x f88D4fDN t power=log(abs(dh2.v1)); if(power==0) power=1; dh2.inc=0.5*10^(int(power)); run.section(ITCSimulation,Simulator); k #$ 7 QyRnǗ?h,?( k2 ( YQyRnǗ?h,?(   tK (1/M) SAA@xD#B ; _ M  M=I_ =N Y k2.inc=0.5*10^(int(log(k2.v1))); kd2.v1=1/k2.v1; run.section(ITCSimulation,Simulator); k S E jD?M F?$First  inE  First Site k #7bcп2(r?( Const (  , cп2(r?( Constants? Uk+Keep C ConstantKeep Concentrations ConstantShow Max/Min/Opt Curvesitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20 switch (index) { Case 1: Const.v1=1; Const.v2=0; break; Case 2: Const.v1=0; Const.v2=1; break; Case 3: if(SimData_NDH[1]!="") { run.section(ITCSimulation,SimMaxMinOpt); } break; } k #$ RyRnǗ?i?( C ( ^FyRnǗ?i?(   tC (Sigmoidisity) Y@I@eAHz> WWSC  c.inc=0.5*10^(int(log(c.v1))); if(c.inc==0) {c.inc=0.05;} CChange=1; BindConstChange=0; run.section(ITCSimulation,Simulator); k #:f@ s]пM F(Buttons (  @ ]пM F(     JL R T   Start New SessionStart Experimental Design WizardAdd New CurveExport to INJ FileInput New Bind. ParametersInput New Run ParametersMaximize QualityMinimize SamplePrint Simulation Plot ( switch (index) { case 1: run.section(ITCSimulation,Cleanup); break; case 2: run.section(ITCSimulation,Wizard); break; case 3: run.section(ITCSimulation,AddSimCurve); break; case 4: run.section(ITCSimulation,INJSave); break; case 5: run.section(ITCSimulation,NewPar); break; case 6: run.section(ITCSimulation,NewRunPar); break; case 7: run.section(ITCSimulation,MaxQuality); break; case 8: run.section(ITCSimulation,MinSample); break; case 9: run.section(ITCSimulation,SimPrint); break; } k #- fΒn?邖g?( InjVol ( QMfn?邖g?(   tInjection Volume (uL) @?D@? KVV)RK)Number of Injections I InjVChange=1; BindConstChange=0; run.section(ITCSimulation,Simulator); k #D\ ;#Iпe;?( KD (   ;#Iпe;?( Check? +||W0|Show KdAdvanced FeaturesShow Parameters in Plotitem 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20  switch (index) { case 1: if(model.v1==1) { if(kd.v1==1) { k1.show=0; kd1.show=1; } if(kd.v1==0) { k1.show=1; kd1.show=0; } } if(model.v2==1) { if(kd.v1==1) { k1.show=0; kd1.show=1; k2.show=0; kd2.show=1; } if(kd.v1==0) { k1.show=1; kd1.show=0; k2.show=1; kd2.show=0; } } break; case 2: if(kd.v2==1) { C.show=1; Const.show=1; } if(kd.v2==0) { C.show=0; Const.show=0; } break; case 3: run.section(ITCSimulation,plotparameters); break; } k #$ r$yRnǗ?joKM( Model ( r $yRnǗ?joKM( ITC Binding Models ?  &N NaOne Set of SitesTwo Set of Sitesitem 3item 4item 5item 6item 7item 8item 9item 10item 11item 12item 13item 14item 15item 16item 17item 18item 19item 20  switch (index) { case 1: model.v1=1; model.v2=0; n2.show=0; k2.show=0; kd2.show=0; dh2.show=0; first.show=0; second.show=0; c.show=1; const.show=1; run.section(ITCSimulation,Simulator); break; case 2: model.v1=0; model.v2=1; n2.show=1; k2.show=1; dh2.show=1; first.show=1; second.show=1; c.show=0; const.show=0; run.section(ITCSimulation,Simulator); break; } k #. nq?X< ?( CellC ( Hnq?X< ?(   tCell Concentration (mM) ?{Gzt?$@& .> DRR"ND"Cell Concentration q cellc.inc=0.1*10^(int(log(cellc.v1))); concchange=1; BindConstChange=0; run.section(ITCSimulation,Simulator); k #/ Xjt'?zR?( SyrC ( Gt'?zR?(   tSyringe Concentration (mM) ??}Ô%IT0.++ P('PLSyringe Concentration o syrc.inc=0.5*10^(int(log(syrc.v1))); Concchange=1; BindConstChange=0; run.section(ITCSimulation,Simulator); k #k%W῿X(>>__LayerInfoStorage7 ( z῿X(      2      f\(      P      2      ]o      P             [GETITCFILE]ERR ? HFILE @r@ CURROW @ ROWS r@ PCOUNT2 ? FP @ XP1 @ XP2 @ YP1 R{m$ YP2 6% SLOPE  INTCPT 6$g^$ DIFF1 b^Et@ DIFF2 ÷? TM1 ƃ-v'<@ STATUS DIFF1B 8-{\k? DIFF2B C>2m[@ FCOUNT EMPTY ERR LEVELCHANGE ? MENULEVEL @ NUMLEVELS "@ LEV @ ITCMENULEVEL @ NEWMENULEVEL `@ II @ LENGTH :@ JJ ,@ OFFSET ,t ARAW_CP ,t OLD @ OLDYOFFSET POWER @ NUMPTS 9@ R @ C Y@ VO ffffff? NI 9@ DH L MO ? TO ? V @ XX :@ CONCCHANGE INJVCHANGE SYRNG_C_SIMDATA ? CELL_C_SIMDATA ? ITC_CELL_VOL ffffff? TOTALHEAT bتW AVEHEAT BfF'@ SYRNG_C_MAX F@ CELL_C_MAX @ SYRNG_C_MIN 333333? CELL_C_MIN {Gz? SYRNG_C_OPT ? CELL_C_OPT ? NCOLUMN ? NROW ? FIRSTHEAT B/hyc MAXC @ TOTALVOL f@ MINTOTALHEAT >Gr8 FACTOR R\@ NEWINJ (DL" MINC {Gz? OPTC ? MINCONCFACTOR R\@ MINHEAT :J N1 ? K1 .A H1 L N2 ? K2 SA H2 @ @ ResultsLog     6 ΤBA t:BA ITCSimulator