#smallbone5

FIX: EtOH GLCx GLY SUC TRH glycogen

#reactions
ADH:
 {1.0}AcAld + {1.0}NADH = {1.0}NAD + {1.0}EtOH
  (ADHVmax*(-((EtOH*NAD)/(ADHKacald*ADHKeq*ADHKinadh)) + (AcAld*NADH)/(ADHKacald*ADHKinadh)))/(1 + (ADHKnad*EtOH)/(ADHKetoh*ADHKinad) + (ADHKnadh*AcAld)/(ADHKacald*ADHKinadh) + NAD/ADHKinad + (EtOH*NAD)/(ADHKetoh*ADHKinad) + (ADHKnadh*AcAld*NAD)/(ADHKacald*ADHKinad*ADHKinadh) + (EtOH*AcAld*NAD)/(ADHKetoh*ADHKiacald*ADHKinad) + NADH/ADHKinadh + (ADHKnad*EtOH*NADH)/(ADHKetoh*ADHKinad*ADHKinadh) + (AcAld*NADH)/(ADHKacald*ADHKinadh) + (EtOH*AcAld*NADH)/(ADHKacald*ADHKietoh*ADHKinadh))
AK:
 {2.0}ADP = {1.0}AMP + {1.0}ATP
  AKk*(ADP**2 - (AMP*ATP)/AKKeq)
ATPase:
 {1.0}ATP = {1.0}ADP
  (ATPaseVmax*ATP)/(ATPaseKatp*(1 + ATP/ATPaseKatp))
ENO:
 {1.0}P2G = {1.0}PEP
  (ENOVmax*(P2G/ENOKp2g - PEP/(ENOKeq*ENOKp2g)))/(1 + P2G/ENOKp2g + PEP/ENOKpep)
FBA:
 {1.0}F16bP = {1.0}DHAP + {1.0}GAP
  (FBAVmax*(F16bP/FBAKf16bp - (DHAP*GAP)/(FBAKeq*FBAKf16bp)))/(1 + DHAP/FBAKdhap + F16bP/FBAKf16bp + GAP/FBAKgap + (DHAP*GAP)/(FBAKdhap*FBAKgap) + (F16bP*GAP)/(FBAKf16bp*FBAKigap))
GPD:
 {1.0}DHAP + {1.0}NADH = {1.0}G3P + {1.0}NAD
  GPDVmax * (-(G3P * NAD / GPDKeq) + DHAP * NADH) / (GPDKdhap * GPDKnadh * (1 + ADP / GPDKadp + ATP / GPDKatp + F16bP / GPDKfbp) * (1 + DHAP / GPDKdhap + G3P / GPDKg3p) * (1 + NAD / GPDKnad + NADH / GPDKnadh))
GPM:
 {1.0}P3G = {1.0}P2G
  (GPMVmax*(-(P2G/(GPMKeq*GPMKp3g)) + P3G/GPMKp3g))/(1 + P2G/GPMKp2g + P3G/GPMKp3g)
GPP:
 {1.0}G3P = {1.0}GLY
  (GPPVmax*G3P)/(GPPKg3p*(1 + G3P/GPPKg3p))
HXKGLK1:
 {1.0}ATP + {1.0}GLC = {1.0}ADP + {1.0}G6P
  (GLK1*HXKGLK1kcat*(-((ADP*G6P)/(HXKGLK1Katp*HXKGLK1Kglc*KeqHXK)) + (ATP*GLC)/(HXKGLK1Katp*HXKGLK1Kglc)))/((1 + ADP/HXKGLK1Kadp + ATP/HXKGLK1Katp)*(1 + G6P/HXKGLK1Kg6p + GLC/HXKGLK1Kglc))
HXKHXK1:
 {1.0}ATP + {1.0}GLC = {1.0}ADP + {1.0}G6P
  (HXK1*HXKHXK1kcat*(-((ADP*G6P)/(HXKHXK1Katp*HXKHXK1Kglc*KeqHXK)) + (ATP*GLC)/(HXKHXK1Katp*HXKHXK1Kglc)))/((1 + ADP/HXKHXK1Kadp + ATP/HXKHXK1Katp)*(1 + G6P/HXKHXK1Kg6p + GLC/HXKHXK1Kglc))
HXKHXK2:
 {1.0}ATP + {1.0}GLC = {1.0}ADP + {1.0}G6P
  (HXK2*HXKHXK2kcat*(-((ADP*G6P)/(HXKHXK2Katp*HXKHXK2Kglc*KeqHXK)) + (ATP*GLC)/(HXKHXK2Katp*HXKHXK2Kglc)))/((1 + ADP/HXKHXK2Kadp + ATP/HXKHXK2Katp)*(1 + G6P/HXKHXK2Kg6p + GLC/HXKHXK2Kglc))
HXT:
 {1.0}GLCx = {1.0}GLC
  (HXTVmax*(GLCx - GLC))/(HXTKglc*(1 + GLCx/HXTKglc + GLC/HXTKglc + (GLCx*HXTKi*GLC)/HXTKglc**2))
PDC:
 {1.0}PYR = {1.0}AcAld
  (PDCVmax*(PYR/PDCKpyr)**PDCnH)/(1 + (PYR/PDCKpyr)**PDCnH)
PFK:
 {1.0}ATP + {1.0}F6P = {1.0}ADP + {1.0}F16bP
  PFKgR * PFKkcat * (PFK1 + PFK2 - Abs(PFK1 - PFK2)) * ATP * (1 - ADP * F16bP / (PFKKeq * ATP * F6P)) * F6P * (1 + ADP / PFKKadp + ATP / PFKKatp + F16bP / PFKKf16 + PFKgR * ADP * F16bP / (PFKKadp * PFKKf16) + F6P / PFKKf6p + PFKgR * ATP * F6P / (PFKKatp * PFKKf6p)) / (2 * PFKKatp * PFKKf6p * (PFKL0 * (1 + PFKCamp * AMP / PFKKamp)**2 * (1 + PFKCatp * ATP / PFKKatp)**2 * (1 + PFKCiatp * ATP / PFKKiatp)**2 * (1 + F26bP * PFKCf26 / PFKKf26 + PFKCf16 * F16bP / PFKKf16)**2 / ((1 + AMP / PFKKamp)**2 * (1 + ATP / PFKKiatp)**2 * (1 + F26bP / PFKKf26 + F16bP / PFKKf16)**2) + (1 + ADP / PFKKadp + ATP / PFKKatp + F16bP / PFKKf16 + PFKgR * ADP * F16bP / (PFKKadp * PFKKf16) + F6P / PFKKf6p + PFKgR * ATP * F6P / (PFKKatp * PFKKf6p))**2))
PGI:
 {1.0}G6P = {1.0}F6P
  (PGIVmax*(-(F6P/(PGIKeq*PGIKg6p)) + G6P/PGIKg6p))/(1 + F6P/PGIKf6p + G6P/PGIKg6p)
PGK:
 {1.0}ADP + {1.0}BPG = {1.0}ATP + {1.0}P3G
  (PGKVmax*((ADP*BPG)/(PGKKadp*PGKKbpg) - (ATP*P3G)/(PGKKadp*PGKKbpg*PGKKeq)))/((1 + ADP/PGKKadp + ATP/PGKKatp)*(1 + BPG/PGKKbpg + P3G/PGKKp3g))
PYK:
 {1.0}ADP + {1.0}PEP = {1.0}ATP + {1.0}PYR
  (PYKVmax*((ADP*PEP)/(PYKKadp*PYKKpep) - (ATP*PYR)/(PYKKadp*PYKKeq*PYKKpep)))/((1 + ADP/PYKKadp + ATP/PYKKatp)*(1 + PEP/PYKKpep + PYR/PYKKpyr))
TDH:
 {1.0}GAP + {1.0}NAD = {1.0}BPG + {1.0}NADH
  (TDHVmax*((GAP*NAD)/(TDHKgap*TDHKnad) - (BPG*NADH)/(TDHKeq*TDHKgap*TDHKnad)))/((1 + BPG/TDHKbpg + GAP/TDHKgap)*(1 + NAD/TDHKnad + NADH/TDHKnadh))
TPI:
 {1.0}DHAP = {1.0}GAP
  TPIk*(DHAP - GAP/TPIKeq)
glycogenbranch:
 {1.0}ATP + {1.0}G6P = {1.0}ADP + {1.0}glycogen
  glycogenbranchk*ATP*G6P
succinatebranch:
 {2.0}AcAld + {3.0}NAD = {1.0}SUC + {3.0}NADH
  succinatebranchk*AcAld*NAD
trehalosebranch:
 {1.0}ATP + {2.0}G6P = {1.0}ADP + {1.0}TRH
  trehalosebranchk*ATP*G6P


#parameters
ADH1 = 0.0409771277320022
ADH5 = 0.00106249605621922
ADHKacald = 1.11
ADHKeq = 14492.7536231884
ADHKetoh = 17.0
ADHKiacald = 1.1
ADHKietoh = 90.0
ADHKinad = 0.92
ADHKinadh = 0.031
ADHKnad = 0.17
ADHKnadh = 0.11
ADHVmax = 111.334973497906
AKKeq = 0.45
AKk = 0.75
ATPaseKatp = 3.0
ATPaseVmax = 1.13333333333333
CDC19 = 0.512097526792801
ENO1 = 0.171592988538958
ENO2 = 0.493611573294543
ENOKeq = 6.7
ENOKp2g = 0.04
ENOKpep = 0.5
ENOVmax = 3.36
EXTERNAL = 0.0
F26bP = 0.003
FBA1 = 0.0367018202831552
FBAKdhap = 2.0
FBAKeq = 0.069
FBAKf16bp = 0.3
FBAKgap = 2.4
FBAKigap = 10.0
FBAVmax = 1.57816666666667
GLK1 = 0.0112717406104807
GPD1 = 0.00170877794272468
GPD2 = 0.000198351416606057
GPDKadp = 2.0
GPDKatp = 0.73
GPDKdhap = 0.54
GPDKeq = 10000.0
GPDKfbp = 4.8
GPDKg3p = 1.2
GPDKnad = 0.93
GPDKnadh = 0.023
GPDVmax = 0.783333333333333
GPM1 = 0.182500074724267
GPMKeq = 0.19
GPMKp2g = 0.08
GPMKp3g = 1.2
GPMVmax = 43.0833333333333
GPPKg3p = 3.5
GPPVmax = 0.883333333333333
HOR2 = 0.0013683673909939
HXK1 = 0.0041951864287446
HXK2 = 0.0153328384926289
HXKGLK1Kadp = 0.23
HXKGLK1Katp = 0.865
HXKGLK1Kg6p = 30.0
HXKGLK1Kglc = 0.0106
HXKGLK1kcat = 0.0721
HXKHXK1Kadp = 0.23
HXKHXK1Katp = 0.293
HXKHXK1Kg6p = 30.0
HXKHXK1Kglc = 0.15
HXKHXK1kcat = 10.2
HXKHXK2Kadp = 0.23
HXKHXK2Katp = 0.195
HXKHXK2Kg6p = 30.0
HXKHXK2Kglc = 0.2
HXKHXK2kcat = 63.1
HXTKglc = 0.9
HXTKi = 0.91
HXTVmax = 3.35
KeqHXK = 2000.0
NA = 6.02214e+20
PDC1 = 0.266952694557084
PDC5 = 0.00308868608169189
PDC6 = 0.0016352160527653
PDCKpyr = 4.33
PDCVmax = 14.2966666666667
PDCnH = 1.9
PFK1 = 0.0116962574765781
PFK2 = 0.00975915538330228
PFKCamp = 0.0845
PFKCatp = 3.0
PFKCf16 = 0.397
PFKCf26 = 0.0174
PFKCiatp = 100.0
PFKKadp = 1.0
PFKKamp = 0.0995
PFKKatp = 0.71
PFKKeq = 800.0
PFKKf16 = 0.111
PFKKf26 = 0.000682
PFKKf6p = 0.1
PFKKiatp = 0.65
PFKL0 = 0.66
PFKgR = 5.12
PFKkcat = 209.6
PGI1 = 0.0345726768225249
PGIKeq = 0.29
PGIKf6p = 0.3
PGIKg6p = 1.4
PGIVmax = 17.6
PGK1 = 0.0644142281647388
PGKKadp = 0.2
PGKKatp = 0.3
PGKKbpg = 0.003
PGKKeq = 3200.0
PGKKp3g = 0.53
PGKVmax = 259.220125786164
PYK2 = 0.00151748381804475
PYKKadp = 0.53
PYKKatp = 1.5
PYKKeq = 6500.0
PYKKpep = 0.14
PYKKpyr = 21.0
PYKVmax = 16.6666666666667
RHR2 = 0.0127951193429578
TDH1 = 0.087716160700349
TDH2 = 0.0
TDH3 = 1.05110118662137
TDHKbpg = 0.0098
TDHKeq = 0.00533412710224736
TDHKgap = 0.21
TDHKnad = 0.09
TDHKnadh = 0.06
TDHVmax = 19.2
TPI1 = 0.073589454911377
TPIKeq = 0.045
TPIk = 7500.0
cell = 1.0
extracellular = 1.0
glycogenbranchk = 0.01480424934314
succinatebranchk = 0.237257345562943
sumAXP = 6.02
sumNAD = 1.59
trehalosebranchk = 0.00592169973725601
volume = 2e-14
EtOH = 55.472577854384
GLCx = 74.0
GLY = 0.15
SUC = 0.0
TRH = 0.00384697134241316
glycogen = 0.0
default_compartment = 1.0


#initial values
ADP = 1.29
AMP = 0.44
ATP = 4.29
AcAld = 0.178140579850657
BPG = 0.000736873499865602
DHAP = 0.290344213186674
F16bP = 1.14580464751733
F6P = 0.0588603054728053
G3P = 0.068500732297821
G6P = 0.193120800911304
GAP = 0.0789727571926259
GLC = 1.5700004483456
NAD = 1.50329030201531
NADH = 0.0867096979846952
P2G = 0.0169344770274836
P3G = 0.117456252783611
PEP = 0.152501353339511
PYR = 0.527117851793548


#assignment rules
!F energycharge = (ADP/2 + ATP)/sumAXP
!F sumPXG = P2G + P3G
!F fitconc = Sqrt((1 - (NA*sumPXG*volume)/1618640)^2 + (1 - (NA*volume*DHAP)/3496987)^2 + (1 - (NA*volume*F16bP)/13800392)^2 + (1 - (NA*volume*F6P)/708930)^2 + (1 - (NA*volume*G6P)/2326001)^2 + (1 - (NA*volume*GAP)/951170)^2 + (1 - (NA*volume*GLC)/18909525)^2 + (1 - (NA*volume*PEP)/1836769)^2 + (1 - (NA*volume*PYR)/6348755)^2)/3