numb residue # ligand Gold_Chemscore_Fitness Experimental LV1 LV2 LV3 LV4 LV5 abs(diff expr-LV1) abs(diff expr-LV2) abs(diff expr-LV3) abs(diff expr-LV4) abs(diff expr-LV5) mean sd





1 P20 21 P20.21
-8.483 -9.065 -9.015 -9.412 -9.312 -8.926 0.582 0.532 0.929 0.829 0.443







2 P21 22 P21.22
-8.483 -8.344 -7.979 -7.806 -7.342 -7.362 0.139 0.504 0.677 1.141 1.121







3 P22 23 P22.23
-8.483 -8.844 -8.671 -9.025 -8.866 -8.351 0.361 0.188 0.542 0.383 0.132







4 P23 24 P23.24
-8.483 -8.981 -8.840 -9.188 -9.163 -8.752 0.498 0.357 0.705 0.680 0.269







5 P24 25 P24.25
-8.483 -8.756 -8.207 -8.406 -7.948 -7.550 0.273 0.276 0.077 0.535 0.933







6 P25 26 P25.26
-8.483 -8.982 -8.914 -9.262 -9.268 -8.744 0.499 0.431 0.779 0.785 0.261







7 P26 27 P26.27
-8.483 -9.022 -8.743 -9.353 -9.513 -9.468 0.539 0.260 0.870 1.030 0.985







8 P27 28 P27.28
-8.483 -8.778 -8.689 -8.918 -8.700 -8.588 0.295 0.206 0.435 0.217 0.105







9 P28 29 P28.29
-8.483 -8.989 -8.700 -9.176 -8.926 -8.747 0.506 0.217 0.693 0.443 0.264







10 P29 30 P29.30 -8.483 -8.161 -8.723 -9.256 -9.162 -9.898 0.322 0.240 0.773 0.679 1.415 0.593 0.474
11 P30 31 P30.31
-7.867 -9.016 -9.133 -9.505 -9.535 -9.024 1.149 1.266 1.638 1.668 1.157







12 P31 32 P31.32
-7.867 -8.067 -8.806 -8.336 -8.042 -8.525 0.200 0.939 0.469 0.175 0.658







13 P32 33 P32.33
-7.867 -8.057 -8.079 -7.776 -6.843 -6.988 0.190 0.212 0.091 1.024 0.879







14 P33 34 P33.34
-7.867 -9.161 -9.413 -10.130 -10.590 -10.160 1.294 1.546 2.263 2.723 2.293







15 P34 35 P34.35
-7.867 -8.830 -8.505 -8.811 -8.276 -7.932 0.963 0.638 0.944 0.409 0.065







16 P35 36 P35.36
-7.867 -7.932 -7.785 -7.261 -6.301 -6.532 0.065 0.082 0.606 1.566 1.335







17 P36 37 P36.37
-7.867 -8.919 -8.724 -9.231 -8.969 -9.077 1.052 0.857 1.364 1.102 1.210







18 P37 38 P37.38
-7.867 -7.791 -8.299 -8.633 -9.686 -11.130 0.076 0.432 0.766 1.819 3.263







19 P38 39 P38.39
-7.867 -7.881 -7.880 -7.372 -7.035 -7.693 0.014 0.013 0.495 0.832 0.174







20 P39 40 P39.40 -7.867 -7.965 -8.250 -7.819 -7.324 -7.831 0.098 0.383 0.048 0.543 0.036 1.107 1.026
21 P40 41 P40.41
-6.913 -9.335 -9.732 -10.690 -10.660 -10.580 2.422 2.819 3.777 3.747 3.667







22 P41 42 P41.42
-6.913 -7.922 -8.051 -7.943 -7.332 -8.697 1.009 1.138 1.030 0.419 1.784







23 P42 43 P42.43
-6.913 -8.361 -8.560 -8.300 -7.522 -7.679 1.448 1.647 1.387 0.609 0.766







24 P43 44 P43.44
-6.913 -8.207 -9.143 -8.895 -8.839 -9.633 1.294 2.230 1.982 1.926 2.720







25 P44 45 P44.45
-6.913 -8.214 -7.511 -7.085 -7.136 -8.267 1.301 0.598 0.172 0.223 1.354







26 P45 46 P45.46
-6.913 -8.260 -9.223 -8.880 -8.591 -9.240 1.347 2.310 1.967 1.678 2.327







27 P46 47 P46.47
-6.913 -8.205 -9.290 -8.803 -8.654 -9.170 1.292 2.377 1.890 1.741 2.257







28 P47 48 P47.48
-6.913 -8.356 -9.297 -8.872 -8.543 -8.875 1.443 2.384 1.959 1.630 1.962







29 P48 49 P48.49
-6.913 -8.029 -7.142 -6.876 -6.798 -7.685 1.116 0.229 0.037 0.115 0.772







30 P49 50 P49.50 -6.913 -8.042 -8.329 -8.285 -7.615 -8.763 1.129 1.416 1.372 0.702 1.850 1.946 0.879
31 P50 51 P50.51
-9.304 -9.019 -9.044 -9.445 -9.084 -8.535 0.285 0.260 0.141 0.220 0.769







32 P51 52 P51.52
-9.304 -9.054 -8.958 -9.446 -8.623 -7.989 0.250 0.346 0.142 0.681 1.315







33 P52 53 P52.53
-9.304 -9.007 -8.879 -9.209 -9.176 -8.737 0.297 0.425 0.095 0.128 0.567







34 P53 54 P53.54
-9.304 -8.976 -8.964 -9.347 -9.195 -8.349 0.328 0.340 0.043 0.109 0.955







35 P54 55 P54.55
-9.304 -9.002 -8.923 -9.161 -8.477 -7.566 0.302 0.381 0.143 0.827 1.738







36 P55 56 P55.56
-9.304 -8.926 -8.782 -9.196 -9.234 -9.101 0.378 0.522 0.108 0.070 0.203







37 P56 57 P56.57
-9.304 -9.109 -9.042 -9.565 -8.947 -8.428 0.195 0.262 0.261 0.357 0.876







38 P57 58 P57.58
-9.304 -9.238 -9.202 -9.781 -9.137 -8.279 0.066 0.102 0.477 0.167 1.025







39 P58 59 P58.59
-9.304 -8.954 -8.800 -9.261 -8.572 -8.276 0.350 0.504 0.043 0.732 1.028







40 P59 60 P59.60 -9.304 -9.125 -9.187 -9.765 -9.141 -8.866 0.179 0.117 0.461 0.163 0.438 0.891 0.439
41 P60 61 P60.61
-9.676 -9.000 -9.112 -9.548 -9.382 -8.915 0.676 0.564 0.128 0.294 0.761







42 P61 62 P61.62
-9.676 -8.945 -8.688 -9.145 -8.612 -8.366 0.731 0.988 0.531 1.064 1.310







43 P62 63 P62.63
-9.676 -9.240 -9.501 -10.140 -10.140 -9.710 0.436 0.175 0.464 0.464 0.034







44 P63 64 P63.64
-9.676 -9.118 -9.243 -9.835 -9.021 -8.546 0.558 0.433 0.159 0.655 1.130







45 P64 65 P64.65
-9.676 -9.160 -9.340 -9.753 -9.087 -8.226 0.516 0.336 0.077 0.589 1.450







46 P65 66 P65.66
-9.676 -8.992 -9.091 -9.513 -9.457 -9.227 0.684 0.585 0.163 0.219 0.449







47 P66 67 P66.67
-9.676 -9.164 -9.326 -9.674 -8.921 -7.943 0.512 0.350 0.002 0.755 1.733







48 P67 68 P67.68
-9.676 -9.279 -9.546 -10.330 -9.743 -9.341 0.397 0.130 0.654 0.067 0.335







49 P68 69 P68.69
-9.676 -8.881 -8.703 -8.927 -8.807 -8.330 0.795 0.973 0.749 0.869 1.346







50 P69 70 P69.70 -9.676 -8.931 -8.732 -9.211 -8.663 -8.405 0.745 0.944 0.465 1.013 1.271 0.982 0.556
51 P70 71 P70.71
-8.956 -8.209 -8.728 -8.376 -8.445 -9.008 0.747 0.228 0.580 0.511 0.052







52 P71 72 P71.72
-8.956 -8.174 -8.716 -8.514 -7.908 -8.812 0.782 0.240 0.442 1.048 0.144







53 P72 73 P72.73
-8.956 -8.118 -8.377 -8.032 -7.584 -8.044 0.838 0.579 0.924 1.372 0.912







54 P73 74 P73.74
-8.956 -8.121 -8.503 -8.101 -8.059 -8.568 0.835 0.453 0.855 0.897 0.388







55 P74 75 P74.75
-8.956 -8.236 -8.626 -8.381 -7.868 -8.408 0.720 0.330 0.575 1.088 0.548







56 P75 76 P75.76
-8.956 -8.181 -8.508 -8.199 -7.646 -8.167 0.775 0.448 0.757 1.310 0.789







57 P76 77 P76.77
-8.956 -8.244 -8.531 -8.342 -8.005 -8.716 0.712 0.425 0.614 0.951 0.240







58 P77 78 P77.78
-8.956 -8.180 -8.318 -8.038 -7.695 -8.342 0.776 0.638 0.918 1.261 0.614







59 P78 79 P78.79
-8.956 -8.296 -8.629 -8.519 -7.904 -8.482 0.660 0.327 0.437 1.052 0.474







60 P79 80 P79.80 -8.956 -8.171 -8.749 -8.325 -8.266 -8.824 0.785 0.207 0.631 0.690 0.132 0.429 0.291
61 P80 81 P80.81
-7.120 -8.195 -8.848 -8.511 -8.644 -9.159 1.075 1.728 1.391 1.524 2.039







62 P81 82 P81.82
-7.120 -8.167 -8.683 -8.664 -7.670 -8.857 1.047 1.563 1.544 0.550 1.737







63 P82 83 P82.83
-7.120 -8.077 -8.372 -7.945 -7.527 -7.933 0.957 1.252 0.825 0.407 0.813







64 P83 84 P83.84
-7.120 -8.197 -8.597 -8.327 -7.723 -8.250 1.077 1.477 1.207 0.603 1.130







65 P84 85 P84.85
-7.120 -8.012 -7.913 -7.545 -7.232 -7.935 0.892 0.793 0.425 0.112 0.815







66 P85 86 P85.86
-7.120 -8.169 -8.504 -8.168 -8.116 -8.758 1.049 1.384 1.048 0.996 1.638







67 P86 87 P86.87
-7.120 -8.171 -8.344 -8.060 -7.315 -7.926 1.051 1.224 0.940 0.195 0.806







68 P87 88 P87.88
-7.120 -8.029 -8.211 -8.188 -7.554 -8.900 0.909 1.091 1.068 0.434 1.780







69 P88 89 P88.89
-7.120 -8.219 -8.303 -8.178 -7.877 -8.747 1.099 1.183 1.058 0.757 1.627







70 P89 90 P89.90 -7.120 -8.078 -8.347 -8.390 -7.682 -8.971 0.958 1.227 1.270 0.562 1.851 1.424 0.481
71 P90 91 P90.91
-6.299 -8.474 -8.349 -8.134 -7.915 -7.441 2.175 2.050 1.835 1.616 1.142





72 P91 92 P91.92
-6.299 -7.228 -6.591 -6.307 -6.149 -6.837 0.929 0.292 0.008 0.150 0.538

73 P92 93 P92.93
-6.299 -7.689 -7.859 -7.947 -8.615 -10.030 1.390 1.560 1.648 2.316 3.731

74 P93 94 P93.94
-6.299 -7.654 -7.871 -7.648 -7.201 -7.849 1.355 1.572 1.349 0.902 1.550

75 P94 95 P94.95
-6.299 -7.501 -7.173 -7.214 -7.377 -8.510 1.202 0.874 0.915 1.078 2.211

76 P95 96 P95.96
-6.299 -7.615 -7.703 -7.866 -8.493 -10.220 1.316 1.404 1.567 2.194 3.921

77 P96 97 P96.97
-6.299 -7.625 -7.457 -7.637 -7.949 -8.789 1.326 1.158 1.338 1.650 2.490

78 P97 98 P97.98
-6.299 -7.688 -7.903 -7.962 -8.646 -10.230 1.389 1.604 1.663 2.347 3.931

79 P98 99 P98.99
-6.299 -7.611 -7.639 -7.603 -8.113 -9.372 1.312 1.340 1.304 1.814 3.073

80 P99 100 P99.100
-6.299 -8.322 -8.471 -8.317 -8.361 -8.707 2.023 2.172 2.018 2.062 2.408 2.500 1.183











0.797 0.829 0.840 0.916 1.234


















0.494 0.668 0.674 0.697 0.957















































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































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