pKe* free, A=0, B=0 - Wild-type: 0; QY92: 1; QF92: 2; QW92: 3 summary of simplex fitting results: iteration number 539 simplex: vertex = 0 function value = 1.01987495708081e+00 -1.2564247351e+00 -6.8793754134e+00 9.7801223683e+00 1.0000000000e-38 1.0000000000e-38 -1.4874224115e+00 -2.3949640652e-01 3.8629439464e-01 1.2006195022e+00 vertex = 1 function value = 1.01987495708104e+00 -1.2564249036e+00 -6.8793737789e+00 9.7801224637e+00 1.0000000000e-38 1.0000000000e-38 -1.4874222605e+00 -2.3949605978e-01 3.8629470521e-01 1.2006198630e+00 vertex = 2 function value = 1.01987495708082e+00 -1.2564248307e+00 -6.8793754938e+00 9.7801223022e+00 1.0000000000e-38 1.0000000000e-38 -1.4874223928e+00 -2.3949637670e-01 3.8629452541e-01 1.2006194604e+00 vertex = 3 function value = 1.01987495708077e+00 -1.2564248421e+00 -6.8793758554e+00 9.7801222249e+00 1.0000000000e-38 1.0000000000e-38 -1.4874225432e+00 -2.3949644908e-01 3.8629445190e-01 1.2006197386e+00 vertex = 4 function value = 1.01987495708080e+00 -1.2564248977e+00 -6.8793737875e+00 9.7801224710e+00 1.0000000000e-38 1.0000000000e-38 -1.4874221639e+00 -2.3949616602e-01 3.8629470330e-01 1.2006199232e+00 vertex = 5 function value = 1.01987495708081e+00 -1.2564248931e+00 -6.8793757658e+00 9.7801221924e+00 1.0000000000e-38 1.0000000000e-38 -1.4874224027e+00 -2.3949633014e-01 3.8629448115e-01 1.2006195331e+00 vertex = 6 function value = 1.01987495708089e+00 -1.2564247835e+00 -6.8793762059e+00 9.7801222504e+00 1.0000000000e-38 1.0000000000e-38 -1.4874225823e+00 -2.3949639506e-01 3.8629421871e-01 1.2006194574e+00 vertex = 7 function value = 1.01987495708098e+00 -1.2564249173e+00 -6.8793736230e+00 9.7801225365e+00 1.0000000000e-38 1.0000000000e-38 -1.4874221652e+00 -2.3949616498e-01 3.8629475070e-01 1.2006198764e+00 centroid: function value = 1.01987495708065e+00 -1.2564248504e+00 -6.8793749905e+00 9.7801223512e+00 1.0000000000e-38 1.0000000000e-38 -1.4874223653e+00 -2.3949629354e-01 3.8629452888e-01 1.2006196693e+00 mean=1.01987495708086e+00 rms=9.13250389286983e-14 test=8.95453293510542e-14 root mean square weighted error of best fit to data = 1.34952038906471e-01  pKe* free, A=0, B=0 - Wild-type: 0; QY92: 1; QF92: 2; QW92: 3 summary of results of quadratic fit iteration number 539 mean=1.01987495708086e+00 rms=9.13250389286983e-14 test=8.95453293510542e-14 mse = 1.82120528050116e-02 rms weighted error = 1.34952038906463e-01 yzero = 1.01987495708065e+00 ymin = 1.01987495708054e+00 y-pmin = 1.01987495708054e+00 parm free q centroid pmin std_dev 0 0 5.2547112300e-08 -1.2564248504e+00 -1.2564248714e+00 4.1803919724e-02 1 1 9.4549543284e-07 -6.8793749905e+00 -6.8795928830e+00 -1.0000000000e+00 2 2 1.0872058387e-07 9.7801223512e+00 9.7801222971e+00 5.0895603934e-02 5 3 1.2653793169e-07 -1.4874223653e+00 -1.4874223599e+00 4.6870479709e-02 6 4 1.2245634743e-07 -2.3949629354e-01 -2.3949634736e-01 5.0822220852e-02 7 5 1.4314424515e-07 3.8629452888e-01 3.8629441354e-01 9.5443570515e-02 8 6 1.8102664998e-07 1.2006196693e+00 1.2006196895e+00 1.1127493612e-01  pKe* free, A=0, B=0 - Wild-type: 0; QY92: 1; QF92: 2; QW92: 3 iteration number 539 logkobs logkcal diff weight pH Kconf_index 1 -5.750 -5.714 -0.036 1 6.810 0 2 -5.710 -5.625 -0.085 1 6.900 0 3 -5.360 -5.295 -0.065 1 7.230 0 4 -5.280 -5.146 -0.134 1 7.380 0 5 -4.690 -4.798 0.108 1 7.730 0 6 -4.780 -4.788 0.008 1 7.740 0 7 -4.890 -4.758 -0.132 1 7.770 0 8 -4.370 -4.219 -0.151 1 8.320 0 9 -4.200 -4.094 -0.106 1 8.450 0 10 -3.950 -3.823 -0.127 1 8.740 0 11 -3.880 -3.769 -0.111 1 8.800 0 12 -3.490 -3.460 -0.030 1 9.160 0 13 -3.000 -3.138 0.138 1 9.620 0 14 -2.960 -3.115 0.155 1 9.660 0 15 -2.860 -2.997 0.137 1 9.900 0 16 -2.780 -2.977 0.197 1 9.950 0 17 -2.750 -2.886 0.136 1 10.230 0 18 -2.710 -2.879 0.169 1 10.260 0 19 -2.860 -2.804 -0.056 1 10.720 0 20 -4.220 -4.467 0.247 1 6.810 1 21 -4.140 -4.377 0.237 1 6.900 1 22 -4.210 -4.377 0.167 1 6.900 1 23 -3.890 -4.048 0.158 1 7.230 1 24 -3.870 -3.899 0.029 1 7.380 1 25 -3.480 -3.552 0.072 1 7.730 1 26 -3.510 -3.542 0.032 1 7.740 1 27 -3.470 -3.513 0.043 1 7.770 1 28 -3.090 -2.979 -0.111 1 8.320 1 29 -3.000 -2.857 -0.143 1 8.450 1 30 -2.680 -2.594 -0.086 1 8.740 1 31 -2.670 -2.542 -0.128 1 8.800 1 32 -2.320 -2.255 -0.065 1 9.160 1 33 -1.950 -1.976 0.026 1 9.620 1 34 -1.900 -1.958 0.058 1 9.660 1 35 -1.890 -1.864 -0.026 1 9.900 1 36 -1.850 -1.849 -0.001 1 9.950 1 37 -2.040 -1.782 -0.258 1 10.230 1 38 -1.860 -1.776 -0.084 1 10.260 1 39 -2.150 -1.724 -0.426 1 10.720 1 40 -3.610 -3.772 0.162 1 6.880 2 41 -3.540 -3.752 0.212 1 6.900 2 42 -2.990 -2.933 -0.057 1 7.730 2 43 -2.960 -2.924 -0.036 1 7.740 2 44 -2.230 -2.036 -0.194 1 8.730 2 45 -2.170 -2.029 -0.141 1 8.740 2 46 -1.560 -1.547 -0.013 1 9.660 2 47 -1.620 -1.547 -0.073 1 9.660 2 48 -1.450 -1.484 0.034 1 9.950 2 49 -1.450 -1.484 0.034 1 9.950 2 50 -1.430 -1.446 0.016 1 10.260 2 51 -1.430 -1.446 0.016 1 10.260 2 52 -2.830 -2.965 0.135 1 6.880 3 53 -2.840 -2.945 0.105 1 6.900 3 54 -2.300 -2.167 -0.133 1 7.730 3 55 -2.290 -2.158 -0.132 1 7.740 3 56 -1.580 -1.504 -0.076 1 8.730 3 57 -1.520 -1.500 -0.020 1 8.740 3 58 -1.250 -1.316 0.066 1 9.660 3 59 -1.280 -1.316 0.036 1 9.660 3 60 -1.250 -1.300 0.050 1 9.950 3 61 -1.270 -1.300 0.030 1 9.950 3 62 -1.160 -1.291 0.131 1 10.260 3 63 -1.200 -1.291 0.091 1 10.260 3 START SPECIAL OUTPUT pKe* free, A=0, B=0 - Wild-type: 0; QY92: 1; QF92: 2; QW92: 3 iteration number 539 number of data points 63 rms weighted error 1.34952e-01 parm 0 logk*,ref -1.25642 +- 0.04180 parm 1 pKe* -6.87937 +- -1.00000 parm 2 pKe,ref 9.78012 +- 0.05090 parm 3 alpha 0.00000 fixed parm 4 beta 0.00000 fixed * 5 pKapp 9.76621 logklim -2.75776 logKconf -1.48742 +- 0.04687 * 6 pKapp 9.58254 logklim -1.69351 logKconf -0.23950 +- 0.05082 * 7 pKapp 9.24434 logklim -1.40591 logKconf 0.38629 +- 0.09544 * 8 pKapp 8.55297 logklim -1.28296 logKconf 1.20062 +- 0.11127 label logk*=-1.26 pKe*=-6.88 pKe=9.78 A=0.00 B=0.00 logKconf=-1.49 -0.24 0.39 1.20 label1 pKe* free, A=0, B=0 - Wild-type: 0; QY92: 1; QF92: 2; QW92: 3 END SPECIAL OUTPUT