PROJECT NAME VERSION FORMAT DATE COMMENT //S_Lividans_Bouvin_Jeroen //Comments can always be included like that NETWORK FLUX_NAME EDUCT_1 EDUCT_2 PRODUCT_1 PRODUCT_2 // Mixture Input uptU GLCU GLC #ABCDEF #ABCDEF upt1 GLC1 GLC #ABCDEF #ABCDEF upt0 GLC0 GLC #ABCDEF #ABCDEF // Glucose Input upt GLC G6P #ABCDEF #ABCDEF // Embden Meyerhof Pathway emp1 G6P F6P #ABCDEF #ABCDEF emp2 F6P FBP #ABCDEF #ABCDEF emp3 FBP GAP GAP #ABCDEF #CBA #DEF emp4 GAP PGA #ABC #ABC emp5 PGA PEP #ABC #ABC emp6 PEP PYR #ABC #ABC // Pentose Phosphate Pathway ppp1 G6P R5P CO2 #ABCDEF #BCDEF #A ppp4 R5P R5P S7P GAP #ABCDE #abcde #ABabcde #CDE ppp5 R5P E4P GAP F6P #ABCDE #abcd #CDE #ABabcd ppp6 GAP S7P E4P F6P #ABC #abcdefg #defg #abcABC // TCC tca1 PYR AcCoA CO2 #ABC #BC #A tca2 OAA AcCoA CitICit #ABCD #ab #DCBAba tca3 CitICit AKG CO2 #ABCDEF #ABCEF #D tca4 AKG Succ CO2 #ABCDE #BCDE #A tca6 Succ FUM #ABCD #ABCD tca7a FUM MAL #ABCD #ABCD tca7b FUM MAL #ABCD #DCBA tca8 MAL OAA #ABCD #ABCD // ANAPLEROSIS ana1 MAL PYR CO2 #ABCD #ABC #D ana3 PEP CO2 OAA #ABC #D #ABCD // CO2 output coOut CO2 CO2_out #A #A // CO2 input coIn CO2_in CO2 #A #A coExch CO2 CO2_out #A #A // Nitrogen metabolism nit1 Glu Gln #ABCDE #ABCDE nit3_aux Gln GlnAux #ABCDE #ABCDE nit4 AKG Glu #ABCDE #ABCDE nit5_aux Glu GluAux #ABCDE #ABCDE nit6 PYR Ala #ABC #ABC nit7_aux Ala AlaAux #ABC #ABC nit8 OAA Asp #ABCD #ABCD nit9_aux Asp AspAux #ABCD #ABCD // Biosynthetic Pathways // Phosphoglycerate Family BM_pga1 PGA Ser #ABC #ABC BM_pga1_aux Ser SerAux #ABC #ABC // Pyruvate Family BM_pyr2 PYR PYR Val CO2 #ABC #abc #ABbcC #a BM_pyr2_aux Val ValAux #ABCDE #ABCDE // BM_pyr3 PYR PYR AKV CO2 #ABC #abc #ABbcC #a BM_pyr4 AKV AcCoA Leu CO2 #ABCDE #ab #abBCDE #A BM_pyr4_aux Leu LeuAux #ABCDEF #ABCDEF // // Aromatic Amino Acids BM_pep1 PEP E4P DAHP #ABC #abcd #ABCabcd BM_pep2 PEP DAHP Chor #ABC #abcdefg #ABCabcdefg // BM_pep3a Chor Phe CO2 // dito #ABCDEFGHIJ #ABCEFGHIJ #D // BM_pep3b Chor Phe CO2 // dito #ABCDEFGHIJ #ABCEJIHGF #D // BM_pep3_aux Phe PheAux #ABCEFGHIJ #ABCEFGHIJ // BM_pep4a Chor Tyr CO2 // dito #ABCDEFGHIJ #ABCEFGHIJ #D // BM_pep4b Chor Tyr CO2 // dito #ABCDEFGHIJ #ABCEJIHGF #D // BM_pep4_aux Tyr TyrAux #ABCEFGHIJ #ABCEFGHIJ // // Alpha-Ketoglutarate Family BM_akg1 Glu Pro #ABCDE #ABCDE BM_akg1_aux Pro ProAux #ABCDE #ABCDE // Oxaloacetate Family BM_oaa3 Asp Thr #ABCD #ABCD BM_oaa3_aux Thr ThrAux #ABCD #ABCD BM_oaa4 Thr PYR Ile CO2 #ABCD #abc #ABbCDc #a BM_oaa4_aux Ile IleAux #ABCDEF #ABCDEF // BM_oaa6a OAA PYR Lys CO2 #ABCD #abc #ABCDcb #a BM_oaa6b OAA PYR Lys CO2 #ABCD #abc #abcDCB #A BM_oaa6_aux Lys LysAux #ABCDEF #ABCDEF // //Biomass - Output BM_G6P G6P G6Paux #ABCDEF #ABCDEF BM_F6P F6P F6Paux #ABCDEF #ABCDEF BM_GAP GAP GAPaux #ABC #ABC BM_PGA PGA PGAaux #ABC #ABC BM_PEP PEP PEPaux #ABC #ABC BM_PYR PYR PYRaux #ABC #ABC BM_R5P R5P R5Paux #ABCDE #ABCDE BM_Ac AcCoA AcCoAaux #AB #AB BM_OAA OAA OAAaux #ABCD #ABCD BM_AKG AKG AKGaux #ABCDE #ABCDE BM_E4P E4P E4Paux #ABCD #ABCD //Gluconeogenesis gneo1 FBP F6P #ABCDEF #ABCDEF gneo2 PYR PEP #ABC #ABC //efflux Eff_Ac AcCoA AcCoA_eff #AB #AB Eff_AKG AKG AKG_eff #ABCDE #ABCDE Eff_PYR PYR PYR_eff #ABC #ABC syn_arg Glu CO2 Argin #ABCDE #a #ABCDEa syn_aspgin Asp Aspgin #ABCD #ABCD syn_gly Ser Gly 1C #ABC #AB #C gly_dec Gly 1C CO2 #AB #B #A syn_met Asp 1C Met #ABCD #a #ABCDa syn_trp1 E4P PEP trp_ts #ABCD #abc #ABCDabc syn_trp2 trp_ts R5P trp #ABCDEFG #abcde #ABCDEFGabcde syn_his R5P 1C His #ABCDE #a #ABCDEa syn_cys Ser Cys #ABC #ABC //Extra biomass efflux fluxes syn_arg_aux Argin Argin_aux #ABCDEF #ABCDEF syn_aspgin_aux Aspgin Aspgin_aux #ABCD #ABCD syn_gly_aux Gly Gly_aux #AB #AB syn_met_aux Met Met_aux #ABCDE #ABCDE syn_trp2_aux trp trp_aux #ABCDEFGHIJKL #ABCDEFGHIJKL syn_his_aux His His_aux #ABCDEF #ABCDEF syn_cys_aux Cys Cys_aux #ABC #ABC //added 19/07/2016 BM_1C 1C 1C_aux #A #A //Efflux to protein syn_arg_prot Argin Argin_prot #ABCDEF #ABCDEF syn_aspgin_prot Aspgin Aspgin_prot #ABCD #ABCD syn_gly_prot Gly Gly_prot #AB #AB syn_met_prot Met Met_prot #ABCDE #ABCDE syn_trp2_prot trp trp_prot #ABCDEFGHIJKL #ABCDEFGHIJKL syn_his_prot His His_prot #ABCDEF #ABCDEF syn_cys_prot Cys Cys_prot #ABC #ABC nit7_prot Ala Ala_prot #ABC #ABC nit9_prot Asp Asp_prot #ABCD #ABCD nit5_prot Glu Glu_prot #ABCDE #ABCDE nit3_prot Gln Gln_prot #ABCDE #ABCDE BM_oaa4_prot Ile Ile_prot #ABCDEF #ABCDEF BM_pyr4_prot Leu Leu_prot #ABCDEF #ABCDEF BM_oaa6_prot Lys Lys_prot #ABCDEF #ABCDEF BM_pep3_prot Phe Phe_prot #ABCEFGHIJ #ABCEFGHIJ BM_akg1_prot Pro Pro_prot #ABCDE #ABCDE BM_pga1_prot Ser Ser_prot #ABC #ABC BM_oaa3_prot Thr Thr_prot #ABCD #ABCD BM_pep4_prot Tyr Tyr_prot #ABCEFGHIJ #ABCEFGHIJ BM_pyr2_prot Val Val_prot #ABCDE #ABCDE //Efflux to CelA syn_arg_CelA Argin Argin_CelA #ABCDEF #ABCDEF syn_aspgin_CelA Aspgin Aspgin_CelA #ABCD #ABCD syn_gly_CelA Gly Gly_CelA #AB #AB syn_met_CelA Met Met_CelA #ABCDE #ABCDE syn_trp2_CelA trp trp_CelA #ABCDEFGHIJKL #ABCDEFGHIJKL syn_his_CelA His His_CelA #ABCDEF #ABCDEF syn_cys_CelA Cys Cys_CelA #ABC #ABC nit7_CelA Ala Ala_CelA #ABC #ABC nit9_CelA Asp Asp_CelA #ABCD #ABCD nit5_CelA Glu Glu_CelA #ABCDE #ABCDE nit3_CelA Gln Gln_CelA #ABCDE #ABCDE BM_oaa4_CelA Ile Ile_CelA #ABCDEF #ABCDEF BM_pyr4_CelA Leu Leu_CelA #ABCDEF #ABCDEF BM_oaa6_CelA Lys Lys_CelA #ABCDEF #ABCDEF BM_pep3_CelA Phe Phe_CelA #ABCEFGHIJ #ABCEFGHIJ BM_akg1_CelA Pro Pro_CelA #ABCDE #ABCDE BM_pga1_CelA Ser Ser_CelA #ABC #ABC BM_oaa3_CelA Thr Thr_CelA #ABCD #ABCD BM_pep4_CelA Tyr Tyr_CelA #ABCEFGHIJ #ABCEFGHIJ BM_pyr2_CelA Val Val_CelA #ABCDE #ABCDE FLUXES NET NAME FCD VALUE(F/C) ED_WEIGHT LOW(F) INC(F) UP(F) uptU F 55.62923957 upt1 F 44.03168467 upt0 D upt C 100 emp1 F 23.77563462 emp2 D emp3 D emp4 D emp5 D emp6 F 129.044814 ppp1 D ppp4 D ppp5 D ppp6 D tca1 D tca2 D tca3 D tca4 D tca6 D tca7a D tca7b D tca8 D ana1 D ana3 D coOut D coIn F 0.000737411 coExch D nit1 D nit3_aux D nit4 D nit5_aux D nit6 D nit7_aux F 2.081013291 nit8 D nit9_aux D BM_pga1 D BM_pga1_aux D BM_pyr2 D BM_pyr2_aux D BM_pyr3 D BM_pyr4 D BM_pyr4_aux D BM_pep1 D BM_pep2 D BM_pep3a D BM_pep3b D BM_pep3_aux D BM_pep4a D BM_pep4b D BM_pep4_aux D BM_akg1 D BM_akg1_aux D BM_oaa3 D BM_oaa3_aux D BM_oaa4 D BM_oaa4_aux D BM_oaa6a D BM_oaa6b D BM_oaa6_aux D BM_G6P D BM_F6P D BM_GAP D BM_PGA D BM_PEP D BM_PYR D BM_R5P D BM_Ac D BM_OAA D BM_AKG D BM_E4P D gneo1 C 0 gneo2 C 0 Eff_Ac F 34.31134556 Eff_AKG F 0.355548931 Eff_PYR F 9.838700968 syn_arg D syn_aspgin D syn_gly D syn_met D syn_trp1 D syn_trp2 D syn_his D syn_cys D syn_arg_aux D syn_aspgin_aux D syn_gly_aux D syn_met_aux D syn_trp2_aux D syn_his_aux D syn_cys_aux D gly_dec D BM_1C D //PROTEIN FLUXES syn_arg_prot D syn_aspgin_prot D syn_gly_prot D syn_met_prot D syn_trp2_prot D syn_his_prot D syn_cys_prot D nit7_prot F 0.092540057 nit9_prot D nit5_prot D nit3_prot D BM_oaa4_prot D BM_pyr4_prot D BM_oaa6_prot D BM_pep3_prot D BM_akg1_prot D BM_pga1_prot D BM_oaa3_prot D BM_pep4_prot D BM_pyr2_prot D //CelA FLUXES syn_arg_CelA D syn_aspgin_CelA D syn_gly_CelA D syn_met_CelA D syn_trp2_CelA D syn_his_CelA D syn_cys_CelA D nit7_CelA F 0.018530704 nit9_CelA D nit5_CelA D nit3_CelA D BM_oaa4_CelA D BM_pyr4_CelA D BM_oaa6_CelA D BM_pep3_CelA D BM_akg1_CelA D BM_pga1_CelA D BM_oaa3_CelA D BM_pep4_CelA D BM_pyr2_CelA D XCH NAME FCD VALUE(F/C) ED_WEIGHT LOW(F) INC(F) UP(F) uptU D upt1 D upt0 D upt C 0 emp1 F 0.99999323 emp2 C 0 emp3 F 0.99999272 emp4 F 0.999988049 emp5 F 0.99999154 emp6 C 0 ppp1 C 0 ppp4 F 0.979645762 ppp5 F 0.810961556 ppp6 F 0.898722378 tca1 F 0.204623515 tca2 C 0 tca3 C 0 tca4 F 0.665078996 tca6 F 0.999992791 tca7a D tca7b F 0.999971659 tca8 F 0.992408471 ana1 C 0 ana3 F 0.974639514 coOut D coIn D coExch D nit1 C 0 nit3_aux D nit4 C 0 nit5_aux D nit6 C 0 nit7_aux D nit8 C 0.5 // Nist K=0.143 nit9_aux D BM_pga1 C 0 BM_pga1_aux D BM_pyr2 C 0 BM_pyr2_aux D BM_pyr3 C 0 BM_pyr4 C 0 BM_pyr4_aux D BM_pep1 C 0 BM_pep2 C 0 BM_pep3a C 0 BM_pep3b C 0 BM_pep3_aux D BM_pep4a C 0 BM_pep4b C 0 BM_pep4_aux D BM_akg1 C 0 BM_akg1_aux D BM_oaa3 C 0 BM_oaa3_aux D BM_oaa4 C 0 BM_oaa4_aux D BM_oaa6a C 0 BM_oaa6b C 0 BM_oaa6_aux D BM_G6P D BM_F6P D BM_GAP D BM_PGA D BM_PEP D BM_PYR D BM_R5P D BM_Ac D BM_OAA D BM_AKG D BM_E4P D gneo1 C 0 gneo2 C 0 Eff_Ac D Eff_AKG D Eff_PYR D syn_arg C 0 syn_aspgin C 0 syn_gly C 0 syn_met C 0 syn_trp1 C 0 syn_trp2 C 0 syn_his C 0 syn_cys C 0 syn_arg_aux D syn_aspgin_aux D syn_gly_aux D syn_met_aux D syn_trp2_aux D syn_his_aux D syn_cys_aux D gly_dec C 0 BM_1C D //protein fluxes syn_arg_prot D syn_aspgin_prot D syn_gly_prot D syn_met_prot D syn_trp2_prot D syn_his_prot D syn_cys_prot D nit7_prot D nit9_prot D nit5_prot D nit3_prot D BM_oaa4_prot D BM_pyr4_prot D BM_oaa6_prot D BM_pep3_prot D BM_akg1_prot D BM_pga1_prot D BM_oaa3_prot D BM_pep4_prot D BM_pyr2_prot D //CelA FLUXES syn_arg_CelA D syn_aspgin_CelA D syn_gly_CelA D syn_met_CelA D syn_trp2_CelA D syn_his_CelA D syn_cys_CelA D nit7_CelA D nit9_CelA D nit5_CelA D nit3_CelA D BM_oaa4_CelA D BM_pyr4_CelA D BM_oaa6_CelA D BM_pep3_CelA D BM_akg1_CelA D BM_pga1_CelA D BM_oaa3_CelA D BM_pep4_CelA D BM_pyr2_CelA D EQUALITIES NET VALUE FORMULA 0 coExch-coIn 0 tca7a-tca7b 0 BM_oaa6a-BM_oaa6b 0 BM_pep3a-BM_pep3b 0 BM_pep4a-BM_pep4b //constraints biomassa 0 0.573*nit7_aux-syn_arg_aux 0 0.469*nit7_aux-syn_aspgin_aux 0 0.469*nit7_aux-nit9_aux 0 0.177*nit7_aux-syn_cys_aux 0 0.510*nit7_aux-nit5_aux 0 0.510*nit7_aux-nit3_aux 0 1.198*nit7_aux-syn_gly_aux 0 0.188*nit7_aux-syn_his_aux 0 0.563*nit7_aux-BM_oaa4_aux 0 0.875*nit7_aux-BM_pyr4_aux 0 0.667*nit7_aux-BM_oaa6_aux 0 0.302*nit7_aux-syn_met_aux 0 0.365*nit7_aux-BM_pep3_aux 0 0.427*nit7_aux-BM_akg1_aux 0 0.417*nit7_aux-BM_pga1_aux 0 0.490*nit7_aux-BM_oaa3_aux 0 0.115*nit7_aux-syn_trp2_aux 0 0.271*nit7_aux-BM_pep4_aux 0 0.823*nit7_aux-BM_pyr2_aux 0 4.673*nit7_aux-BM_Ac 0 0.034*nit7_aux-BM_E4P 0 0.944*nit7_aux-BM_F6P 0 0.458*nit7_aux-BM_G6P 0 1.411*nit7_aux-BM_GAP 0 1.548*nit7_aux-BM_OAA 0 0.362*nit7_aux-BM_AKG 0 0.383*nit7_aux-BM_PEP 0 1.514*nit7_aux-BM_PGA 0 1.419*nit7_aux-BM_PYR 0 2.161*nit7_aux-BM_R5P 0 0.765*nit7_aux-BM_1C //Constraints protein 0 0.573*nit7_prot-syn_arg_prot 0 0.469*nit7_prot-syn_aspgin_prot 0 0.469*nit7_prot-nit9_prot 0 0.177*nit7_prot-syn_cys_prot 0 0.510*nit7_prot-nit5_prot 0 0.510*nit7_prot-nit3_prot 0 1.198*nit7_prot-syn_gly_prot 0 0.188*nit7_prot-syn_his_prot 0 0.563*nit7_prot-BM_oaa4_prot 0 0.875*nit7_prot-BM_pyr4_prot 0 0.667*nit7_prot-BM_oaa6_prot 0 0.302*nit7_prot-syn_met_prot 0 0.365*nit7_prot-BM_pep3_prot 0 0.427*nit7_prot-BM_akg1_prot 0 0.417*nit7_prot-BM_pga1_prot 0 0.490*nit7_prot-BM_oaa3_prot 0 0.115*nit7_prot-syn_trp2_prot 0 0.271*nit7_prot-BM_pep4_prot 0 0.823*nit7_prot-BM_pyr2_prot //Constraints CelA 0 0.581*nit7_CelA-syn_arg_CelA 0 0.452*nit7_CelA-syn_aspgin_CelA 0 0.516*nit7_CelA-nit9_CelA 0 0.161*nit7_CelA-syn_cys_CelA 0 0.548*nit7_CelA-nit5_CelA 0 0.065*nit7_CelA-nit3_CelA 0 0.871*nit7_CelA-syn_gly_CelA 0 0.129*nit7_CelA-syn_his_CelA 0 0.355*nit7_CelA-BM_oaa4_CelA 0 0.581*nit7_CelA-BM_pyr4_CelA 0 0.065*nit7_CelA-BM_oaa6_CelA 0 0.129*nit7_CelA-syn_met_CelA 0 0.258*nit7_CelA-BM_pep3_CelA 0 0.387*nit7_CelA-BM_akg1_CelA 0 0.258*nit7_CelA-BM_pga1_CelA 0 0.581*nit7_CelA-BM_oaa3_CelA 0 0.452*nit7_CelA-syn_trp2_CelA 0 0.323*nit7_CelA-BM_pep4_CelA 0 0.677*nit7_CelA-BM_pyr2_CelA XCH VALUE FORMULA 0 tca7a-tca7b INEQUALITIES NET VALUE COMP FORMULA 0 <= ana1 0 <= emp1 0 <= emp6 XCH VALUE COMP FORMULA // Inequalities for Input and Output Fluxes are generated automatically // Example // 0.85 >= tcc3a // 0.85 >= tcc5a FLUX_MEASUREMENTS FLUX_NAME VALUE DEVIATION // Val Dev nit7_aux 2.542 0.076 Eff_AKG 0.47 0.042 Eff_PYR 18.58 2.238 nit7_CelA 0.018 0.002 nit7_prot 0.091 0.006 uptU 56 0.1 upt1 44 0.1 nit7_aux 1.805 0.062 Eff_AKG 0.242 0.035 Eff_PYR 9.935 0.305 nit7_CelA 0.022 0.006 nit7_prot 0.087 0.012 uptU 56 0.1 upt1 44 0.1 LABEL_INPUT META_NAME ISOTOPOMER VALUE GLCU #111111 0.94 // 100% unitary marked #111110 0.01 // 100-99% = 1% Impurity by 12C #111101 0.01 // 0.01/6=0.00167 for each possible m5 mass isotopomer #111011 0.01 #110111 0.01 #101111 0.01 #011111 0.01 GLC1 #100000 0.937 // 100% 1 marked #100001 0.0105 // 100-99% = 1% Impurity by 12C #100010 0.0105 // 0.01/5=0.002 for each possible m5 mass isotopomer #100100 0.0105 #101000 0.0105 #110000 0.0105 #000000 0.0105 GLC0 #000000 0.937 // 100% 1 marked #000001 0.0105 // 100-99% = 1% Impurity by 12C #000010 0.0105 // 0.01/5=0.002 for each possible m5 mass isotopomer #000100 0.0105 #001000 0.0105 #010000 0.0105 #100000 0.0105 CO2_in #0 0.99 #1 0.01 LABEL_MEASUREMENTS META_NAME CUM_GROUP VALUE DEVIATION CUM_CONSTRAINTS PEAK_MEASUREMENTS META_NAME PEAK_NO VALUE_S VALUE_D- VALUE_D+ VALUE_DD VALUE_T DEVIATION_S DEVIATION_D- DEVIATION_D+ DEVIATION_DD/T MASS_SPECTROMETRY META_NAME FRAGMENT WEIGHT VALUE DEVIATION Ala 1,2,3 0 0.2508 0.004 1 0.163 0.004 2 0.1099 0.004 3 0.4763 0.004 Ala 2,3 0 0.29 0.004 1 0.1831 0.004 2 0.5269 0.004 Ser 1,2 0 0.3765 0.004 1 0.1263 0.004 2 0.4972 0.004 Ser 2 0 0.442 0.004 1 0.558 0.004 Val 1,2,3,4,5 0 0.0763 0.004 1 0.0978 0.004 2 0.1963 0.004 3 0.2456 0.004 4 0.1405 0.004 5 0.2436 0.004 Val 2,3,4,5 0 0.0879 0.004 1 0.1097 0.004 2 0.3406 0.004 3 0.1906 0.004 4 0.2713 0.004 Leu 2,3,4,5,6 0 0.0278 0.004 1 0.093 0.004 2 0.1854 0.004 3 0.2917 0.004 4 0.2214 0.004 5 0.1807 0.004 Ile 2,3,4,5,6 0 0.0344 0.004 1 0.0943 0.004 2 0.1823 0.004 3 0.284 0.004 4 0.2196 0.004 5 0.1854 0.004 Ser 1,2,3 0 0.2422 0.004 1 0.1732 0.004 2 0.1046 0.004 3 0.48 0.004 Ser 2,3 0 0.2759 0.004 1 0.2086 0.004 2 0.5155 0.004 Thr 1,2,3,4 0 0.0827 0.004 1 0.1929 0.004 2 0.2212 0.004 3 0.2257 0.004 4 0.2775 0.004 Thr 2,3,4 0 0.1307 0.004 1 0.2478 0.004 2 0.2819 0.004 3 0.3396 0.004 Phe 1,2,3,4,5,6,7,8,9 0 0.0192 0.004 1 0.0329 0.004 2 0.0644 0.004 3 0.1121 0.004 4 0.1203 0.004 5 0.1688 0.004 6 0.1619 0.004 7 0.1358 0.004 8 0.0911 0.004 9 0.0935 0.004 Phe 2,3,4,5,6,7,8,9 0 0.0232 0.004 1 0.0368 0.004 2 0.1002 0.004 3 0.1149 0.004 4 0.1687 0.004 5 0.1488 0.004 6 0.1829 0.004 7 0.1114 0.004 8 0.113 0.004 Phe 1,2 0 0.3865 0.004 1 0.108 0.004 2 0.5054 0.004 Asp 1,2,3,4 0 0.0814 0.004 1 0.1731 0.004 2 0.2206 0.004 3 0.243 0.004 4 0.282 0.004 Asp 2,3,4 0 0.1249 0.004 1 0.2401 0.004 2 0.2849 0.004 3 0.35 0.004 Asp 1,2 0 0.2935 0.004 1 0.2198 0.004 2 0.4866 0.004 Glu 1,2,3,4,5 0 0.0332 0.004 1 0.0866 0.004 2 0.1807 0.004 3 0.2809 0.004 4 0.2196 0.004 5 0.199 0.004 Glu 2,3,4,5 0 0.0641 0.004 1 0.1312 0.004 2 0.3061 0.004 3 0.2485 0.004 4 0.2501 0.004 Tyr 1,2 0 0.3884 0.004 1 0.108 0.004 2 0.5036 0.004 Ile 2,3,4,5,6 0 0.0354 0.004 1 0.0933 0.004 2 0.1888 0.004 3 0.2889 0.004 4 0.2135 0.004 5 0.1802 0.004 Ser 2,3 0 0.2805 0.004 1 0.2043 0.004 2 0.5153 0.004 Phe 2,3,4,5,6,7,8,9 0 0.0214 0.004 1 0.0391 0.004 2 0.1061 0.004 3 0.1134 0.004 4 0.1786 0.004 5 0.1447 0.004 6 0.1823 0.004 7 0.1072 0.004 8 0.1072 0.004 Asp 1,2 0 0.2857 0.004 1 0.2226 0.004 2 0.4918 0.004 Glu 2,3,4,5 0 0.0615 0.004 1 0.131 0.004 2 0.3174 0.004 3 0.2421 0.004 4 0.248 0.004 Ala 1,2,3 0 0.2517 0.004 1 0.1611 0.004 2 0.1088 0.004 3 0.4785 0.004 Ala 2,3 0 0.2768 0.004 1 0.1789 0.004 2 0.5443 0.004 Ser 1,2 0 0.3687 0.004 1 0.1296 0.004 2 0.5017 0.004 Ser 2 0 0.4429 0.004 1 0.5571 0.004 Val 1,2,3,4,5 0 0.0729 0.004 1 0.0953 0.004 2 0.1962 0.004 3 0.2439 0.004 4 0.1439 0.004 5 0.2478 0.004 Val 2,3,4,5 0 0.0836 0.004 1 0.1043 0.004 2 0.3384 0.004 3 0.1869 0.004 4 0.2868 0.004 Leu 2,3,4,5,6 0 0.0241 0.004 1 0.0923 0.004 2 0.1811 0.004 3 0.2919 0.004 4 0.217 0.004 5 0.1935 0.004 Ile 2,3,4,5,6 0 0.0284 0.004 1 0.0902 0.004 2 0.1825 0.004 3 0.2874 0.004 4 0.2196 0.004 5 0.192 0.004 Ser 1,2,3 0 0.223 0.004 1 0.1905 0.004 2 0.1192 0.004 3 0.4673 0.004 Ser 2,3 0 0.2619 0.004 1 0.2313 0.004 2 0.5068 0.004 Thr 1,2,3,4 0 0.0744 0.004 1 0.155 0.004 2 0.2497 0.004 3 0.2494 0.004 4 0.2714 0.004 Thr 2,3,4 0 0.1129 0.004 1 0.2316 0.004 2 0.307 0.004 3 0.3485 0.004 Phe 1,2,3,4,5,6,7,8,9 0 0.0153 0.004 1 0.0327 0.004 2 0.0644 0.004 3 0.1115 0.004 4 0.1268 0.004 5 0.1682 0.004 6 0.1637 0.004 7 0.1303 0.004 8 0.0899 0.004 9 0.0973 0.004 Phe 2,3,4,5,6,7,8,9 0 0.0201 0.004 1 0.0365 0.004 2 0.1118 0.004 3 0.1119 0.004 4 0.1683 0.004 5 0.1467 0.004 6 0.1878 0.004 7 0.1082 0.004 8 0.1086 0.004 Phe 1,2 0 0.384 0.004 1 0.1133 0.004 2 0.5027 0.004 Asp 1,2,3,4 0 0.063 0.004 1 0.1625 0.004 2 0.2416 0.004 3 0.2697 0.004 4 0.2633 0.004 Asp 2,3,4 0 0.1032 0.004 1 0.2436 0.004 2 0.3103 0.004 3 0.3429 0.004 Asp 1,2 0 0.2662 0.004 1 0.2489 0.004 2 0.4848 0.004 Glu 1,2,3,4,5 0 0.0293 0.004 1 0.0873 0.004 2 0.1832 0.004 3 0.2816 0.004 4 0.2295 0.004 5 0.1891 0.004 Glu 2,3,4,5 0 0.0531 0.004 1 0.1387 0.004 2 0.2957 0.004 3 0.2673 0.004 4 0.2452 0.004 Tyr 1,2 0 0.3819 0.004 1 0.111 0.004 2 0.5071 0.004 Ile 2,3,4,5,6 0 0.0274 0.004 1 0.0935 0.004 2 0.1853 0.004 3 0.2981 0.004 4 0.2168 0.004 5 0.1789 0.004 Ser 2,3 0 0.2621 0.004 1 0.2364 0.004 2 0.5015 0.004 Phe 2,3,4,5,6,7,8,9 0 0.0206 0.004 1 0.0373 0.004 2 0.1076 0.004 3 0.1167 0.004 4 0.1732 0.004 5 0.1469 0.004 6 0.1812 0.004 7 0.1103 0.004 8 0.1062 0.004 Asp 1,2 0 0.2575 0.004 1 0.2479 0.004 2 0.4946 0.004 Glu 2,3,4,5 0 0.0555 0.004 1 0.1407 0.004 2 0.2952 0.004 3 0.2627 0.004 4 0.2459 0.004 OPTIONS OPT_NAME OPT_VALUE optctrl_maxit 600