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Table 2 Atomic four-body statistical potential.

From: Four-body atomic potential for modeling protein-ligand binding affinity: application to enzyme-inhibitor binding energy prediction

Quad Count f ijkl p ijkl s ijkl Quad Count f ijkl p ijkl s ijkl
CCCC 4015872 0.116386 0.160748 -0.140244 MMNS 363 1.05E-05 2.00E-09 3.720958
CCCM 1592 4.61E-05 0.000450 -0.989223 MMNX 0 0 3.02E-10 --
CCCN 4025206 0.116657 0.172495 -0.169866 MMOO 306 8.87E-06 4.29E-08 2.315530
CCCO 6202159 0.179748 0.193701 -0.032467 MMOS 104 3.01E-06 2.25E-09 3.127729
CCCS 293157 0.008496 0.005072 0.224008 MMOX 3 8.69E-08 3.39E-10 2.409325
CCCX 2796 8.10E-05 0.000765 -0.975047 MMSS 254 7.36E-06 2.94E-11 5.398477
CCMM 132 3.83E-06 4.73E-07 0.908235 MMSX 2 5.80E-08 8.87E-12 3.815151
CCMN 3318 9.62E-05 0.000362 -0.575981 MMXX 0 0 6.69E-13 --
CCMO 5325 0.000154 0.000407 -0.420893 MNNN 1030 2.99E-05 8.69E-06 0.535960
CCMS 2293 6.65E-05 1.07E-05 0.795108 MNNO 1128 3.27E-05 2.93E-05 0.047955
CCMX 15 4.35E-07 1.61E-06 -0.567697 MNNS 561 1.63E-05 7.67E-07 1.326526
CCNN 1797552 0.052096 0.069412 -0.124635 MNNX 5 1.45E-07 1.16E-07 0.098041
CCNO 8233136 0.238609 0.155892 0.184864 MNOO 3744 0.000109 3.29E-05 0.518626
CCNS 124653 0.003613 0.004082 -0.053081 MNOS 314 9.10E-06 1.72E-06 0.723107
CCNX 2007 5.82E-05 0.000616 -1.024729 MNOX 29 8.40E-07 2.60E-07 0.510083
CCOO 3366568 0.097568 0.087528 0.047161 MNSS 793 2.30E-05 2.25E-08 3.008398
CCOS 198630 0.005757 0.004584 0.098905 MNSX 5 1.45E-07 6.80E-09 1.328573
CCOX 4626 0.000134 0.000691 -0.712426 MNXX 9 2.61E-07 5.13E-10 2.706383
CCSS 15288 0.000443 6.00E-05 0.868158 MOOO 5430 0.000157 1.23E-05 1.106856
CCSX 144 4.17E-06 1.81E-05 -0.637352 MOOS 156 4.52E-06 9.67E-07 0.669977
CCXX 143 4.14E-06 1.37E-06 0.482159 MOOX 168 4.87E-06 1.46E-07 1.523669
CMMM 23 6.67E-07 2.21E-10 3.480397 MOSS 210 6.09E-06 2.53E-08 2.380989
CMMN 144 4.17E-06 2.54E-07 1.216422 MOSX 4 1.16E-07 7.64E-09 1.181307
CMMO 256 7.42E-06 2.85E-07 1.415945 MOXX 55 1.59E-06 5.76E-10 3.442148
CMMS 662 1.92E-05 7.46E-09 3.410480 MSSS 62 1.80E-06 2.21E-10 3.910199
CMMX 1 2.90E-08 1.12E-09 1.411130 MSSX 2 5.80E-08 1.00E-10 2.763224
CMNN 2474 7.17E-05 9.72E-05 -0.132029 MSXX 0 0 1.51E-11 --
CMNO 6267 0.000182 0.000218 -0.079754 MXXX 16 4.64E-07 7.58E-13 5.786451
CMNS 2588 7.50E-05 5.72E-06 1.118068 NNNN 3878 0.000112 0.000833 -0.869698
CMNX 26 7.54E-07 8.62E-07 -0.058415 NNNO 46665 0.001352 0.003740 -0.441730
CMOO 8481 0.000246 0.000123 0.302308 NNNS 460 1.33E-05 9.79E-05 -0.866046
CMOS 1010 2.93E-05 6.42E-06 0.659069 NNNX 34 9.85E-07 1.48E-05 -1.175817
CMOX 68 1.97E-06 9.68E-07 0.308765 NNOO 340620 0.009872 0.006299 0.195102
CMSS 2047 5.93E-05 8.40E-08 2.848813 NNOS 5637 0.000163 0.000330 -0.305233
CMSX 13 3.77E-07 2.53E-08 1.172117 NNOX 302 8.75E-06 4.98E-05 -0.754766
CMXX 6 1.74E-07 1.91E-09 1.958862 NNSS 311 9.01E-06 4.32E-06 0.319427
CNNN 102035 0.002957 0.012414 -0.623046 NNSX 6 1.74E-07 1.30E-06 -0.874705
CNNO 1995038 0.057819 0.041821 0.140679 NNXX 5 1.45E-07 9.83E-08 0.168652
CNNS 15892 0.000461 0.001095 -0.376176 NOOO 171147 0.004960 0.004716 0.021937
CNNX 578 1.68E-05 0.000165 -0.993919 NOOS 10697 0.000310 0.000370 -0.077374
CNOO 2734639 0.079254 0.046962 0.227273 NOOX 3102 8.99E-05 5.59E-05 0.206513
CNOS 95438 0.002766 0.002460 0.050981 NOSS 922 2.67E-05 9.70E-06 0.440012
CNOX 2168 6.28E-05 0.000371 -0.771173 NOSX 12 3.48E-07 2.93E-06 -0.925060
CNSS 4264 0.000124 3.22E-05 0.584024 NOXX 61 1.77E-06 2.21E-07 0.903627
CNSX 37 1.07E-06 9.71E-06 -0.957113 NSSS 33 9.56E-07 8.47E-08 1.052833
CNXX 61 1.77E-06 7.33E-07 0.382553 NSSX 0 0 3.83E-08 --
COOO 524994 0.015215 0.017579 -0.062707 NSXX 0 0 5.78E-09 --
COOS 34429 0.000998 0.001381 -0.141141 NXXX 3 8.69E-08 2.91E-10 2.475964
COOX 23801 0.000690 0.000208 0.520038 OOOO 34212 0.000992 0.001324 -0.125549
COSS 4380 0.000127 3.62E-05 0.545326 OOOS 4240 0.000123 0.000139 -0.052504
COSX 58 1.68E-06 1.09E-05 -0.812243 OOOX 9553 0.000277 2.09E-05 1.121777
COXX 65 1.88E-06 8.23E-07 0.359781 OOSS 300 8.69E-06 5.45E-06 0.203077
CSSS 285 8.26E-06 3.16E-07 1.417735 OOSX 36 1.04E-06 1.64E-06 -0.197264
CSSX 5 1.45E-07 1.43E-07 0.006247 OOXX 128 3.71E-06 1.24E-07 1.476181
CSXX 4 1.16E-07 2.15E-08 0.730845 OSSS 38 1.10E-06 9.51E-08 1.063748
CXXX 9 2.61E-07 1.08E-09 2.381656 OSSX 3 8.69E-08 4.30E-08 0.305472
MMMM 83 2.41E-06 3.86E-14 7.794725 OSXX 0 0 6.49E-09 --
MMMN 37 1.07E-06 5.92E-11 4.258301 OXXX 2 5.80E-08 3.26E-10 2.249518
MMMO 29 8.40E-07 6.64E-11 4.102142 SSSS 6 1.74E-07 6.23E-10 2.446092
MMMS 379 1.10E-05 1.74E-12 6.800300 SSSX 0 0 3.76E-10 --
MMMX 0 0 2.62E-13 -- SSXX 0 0 8.50E-11 --
MMNN 83 2.41E-06 3.40E-08 1.849597 SXXX 0 0 8.55E-12 --
MMNO 102 2.96E-06 7.64E-08 1.587734 XXXX 0 0 3.22E-13 --