"Classification Performance Measures on hotspot and all descriptors. Experimental data for log10(koff) is based on the kinetically characterized mutations from SKEMPI which satisfy ?log10(koff) <-1 & ?log10(koff) >0. Descriptors are ranked according to highest MCC. TPR – True Positive Rate, FPR – False Positive Rate, MCC – Matthew’s Correlation Coefficient, F1 – F1-Score, Acc. – Accuracy, Spec. - Specificity, Prec. – Precision, Rec. – Recall",,,,,,,,,,,,,,,,,,,,, ?log10(koff) <-1 and ?log10(koff) >0 (CDS1). Hotspot Descriptors,,,,,,,,,,,?log10(koff) <-1 and ?log10(koff) >0 (CDS1). Hotspot Descriptors and Molecular Descriptors,,,,,,,,,, Rank,Hotspot Descriptors,Descriptor Category,TPR,FPR,MCC,F1,Acc,Spec,Prec,,Rank,Descriptor,Descriptor Category,TPR,FPR,MCC,F1,Acc,Spec,Prec,Descriptor Type 1,RimHSEnergy,KFC2a,0.52,0.09,0.31,0.35,0.89,0.91,0.26,,1,RimHSEnergy,KFC2a,0.52,0.09,0.31,0.35,0.89,0.91,0.26,Hotspot 2,HS_PosCoop,RFSpot_KFC2,0.61,0.14,0.30,0.32,0.85,0.86,0.21,,2,HS_PosCoop,RFSpot_KFC2,0.61,0.14,0.30,0.32,0.85,0.86,0.21,Hotspot 3,RimHS,RFSpot,0.32,0.04,0.29,0.33,0.92,0.96,0.33,,3,RimHS,RFSpot,0.32,0.04,0.29,0.33,0.92,0.96,0.33,Hotspot 4,RimHS,KFC2a,0.32,0.04,0.28,0.32,0.92,0.96,0.31,,4,RimHS,KFC2a,0.32,0.04,0.28,0.32,0.92,0.96,0.31,Hotspot 5,HSEner_PosCoop,RFSpot,0.58,0.15,0.27,0.29,0.84,0.85,0.19,,5,HSEner_PosCoop,RFSpot,0.58,0.15,0.27,0.29,0.84,0.85,0.19,Hotspot 6,HS_PosCoop,RFSpot,0.65,0.20,0.24,0.26,0.79,0.80,0.16,,6,HS_PosCoop,RFSpot,0.65,0.20,0.24,0.26,0.79,0.80,0.16,Hotspot 7,CoreHSEnergy,RFSpot_KFC2,0.39,0.08,0.24,0.29,0.89,0.92,0.23,,7,CoreHSEnergy,RFSpot_KFC2,0.39,0.08,0.24,0.29,0.89,0.92,0.23,Hotspot 8,Int_HS_Energy,RFSpot_KFC2,0.39,0.08,0.23,0.28,0.89,0.92,0.22,,8,Int_HS_Energy,RFSpot_KFC2,0.39,0.08,0.23,0.28,0.89,0.92,0.22,Hotspot 9,HSEner_PosCoop,RFSpot_KFC2,0.42,0.10,0.23,0.28,0.88,0.90,0.21,,9,HSEner_PosCoop,RFSpot_KFC2,0.42,0.10,0.23,0.28,0.88,0.90,0.21,Hotspot 10,No_Clusters,RFSpot,0.45,0.13,0.20,0.25,0.84,0.87,0.17,,10,No_Clusters,RFSpot,0.45,0.13,0.20,0.25,0.84,0.87,0.17,Hotspot 11,No_HS,Hotpoint2,0.48,0.16,0.20,0.23,0.82,0.84,0.15,,11,AP_DOPE,AP,0.81,0.37,0.20,0.20,0.64,0.63,0.11,Molecular 12,SuppHSEnergy,KFC2a,0.55,0.20,0.20,0.23,0.79,0.80,0.14,,12,No_HS,Hotpoint2,0.48,0.16,0.20,0.23,0.82,0.84,0.15,Hotspot 13,SuppHS,KFC2a,0.32,0.09,0.18,0.24,0.88,0.91,0.19,,13,SuppHSEnergy,KFC2a,0.55,0.20,0.20,0.23,0.79,0.80,0.14,Hotspot 14,CoreHSEnergy,RFSpot,0.39,0.12,0.18,0.23,0.85,0.88,0.16,,14,SuppHS,KFC2a,0.32,0.09,0.18,0.24,0.88,0.91,0.19,Hotspot 15,Int_Energy_1,KFC2a,0.52,0.20,0.18,0.21,0.79,0.80,0.14,,15,CoreHSEnergy,RFSpot,0.39,0.12,0.18,0.23,0.85,0.88,0.16,Hotspot 16,No_HS,KFC2a,0.42,0.14,0.18,0.22,0.84,0.86,0.15,,16,Int_Energy_1,KFC2a,0.52,0.20,0.18,0.21,0.79,0.80,0.14,Hotspot 17,No_Clusters,Hotpoint2,0.48,0.18,0.18,0.22,0.80,0.82,0.14,,17,No_HS,KFC2a,0.42,0.14,0.18,0.22,0.84,0.86,0.15,Hotspot 18,HSEner_NegCoop,Hotpoint1,0.45,0.16,0.18,0.22,0.82,0.84,0.14,,18,No_Clusters,Hotpoint2,0.48,0.18,0.18,0.22,0.80,0.82,0.14,Hotspot 19,HSEner_NegCoop,RFSpot_KFC2,0.35,0.13,0.15,0.20,0.84,0.87,0.14,,19,CP_TB,CP,0.71,0.34,0.18,0.19,0.66,0.66,0.11,Molecular 20,Int_HS_Energy,KFC2a,0.45,0.19,0.15,0.20,0.79,0.81,0.13,,20,HSEner_NegCoop,Hotpoint1,0.45,0.16,0.18,0.22,0.82,0.84,0.14,Hotspot 21,Int_Energy_1,KFC2b,0.58,0.29,0.15,0.18,0.71,0.71,0.11,,21,ACE19_INTERaction,PB,0.48,0.19,0.17,0.21,0.79,0.81,0.14,Molecular 22,RimHSEnergy,RFSpot,0.32,0.12,0.14,0.20,0.85,0.88,0.14,,22,ACE19_SCREENing,PB,0.45,0.19,0.15,0.20,0.79,0.81,0.13,Molecular 23,Int_HS_Energy,RFSpot,0.35,0.14,0.14,0.19,0.83,0.86,0.13,,23,ACE19_HYDRophobic,PB,0.42,0.17,0.15,0.20,0.81,0.83,0.13,Molecular 24,No_HS,RFSpot,0.26,0.09,0.14,0.19,0.88,0.91,0.15,,24,HSEner_NegCoop,RFSpot_KFC2,0.35,0.13,0.15,0.20,0.84,0.87,0.14,Hotspot 25,CoreHS,RFSpot,0.29,0.11,0.13,0.19,0.86,0.89,0.14,,25,Int_HS_Energy,KFC2a,0.45,0.19,0.15,0.20,0.79,0.81,0.13,Hotspot 26,CoreHS,KFC2b,0.13,0.03,0.13,0.16,0.92,0.97,0.22,,26,Int_Energy_1,KFC2b,0.58,0.29,0.15,0.18,0.71,0.71,0.11,Hotspot 27,No_HS,KFC2b,0.29,0.11,0.13,0.19,0.86,0.89,0.14,,27,GEOMETRIC,CP,0.74,0.43,0.15,0.17,0.58,0.57,0.09,Molecular 28,HSEner_NegCoop,KFC2a,0.45,0.22,0.13,0.18,0.76,0.78,0.11,,28,CP_RMFCA,CP,0.58,0.29,0.15,0.18,0.70,0.71,0.11,Molecular 29,SuppHSEnergy,KFC2b,0.39,0.18,0.12,0.18,0.79,0.82,0.11,,29,DFIRE,AP,0.77,0.46,0.15,0.16,0.55,0.54,0.09,Molecular 30,SuppHS,Hotpoint2,0.29,0.12,0.12,0.18,0.85,0.88,0.13,,30,RimHSEnergy,RFSpot,0.32,0.12,0.14,0.20,0.85,0.88,0.14,Hotspot 31,CoreHSEnergy,Hotpoint1,0.32,0.14,0.12,0.18,0.83,0.86,0.12,,31,NSc,CP,0.77,0.47,0.14,0.16,0.54,0.53,0.09,Molecular 32,Int_HS_Energy,KFC2b,0.39,0.19,0.12,0.17,0.79,0.81,0.11,,32,PY_fa_atr,PB,0.45,0.20,0.14,0.19,0.78,0.80,0.12,Molecular 33,MaxClusterSize,Hotpoint2,0.03,0.00,0.12,0.06,0.94,1.00,0.50,,33,Int_HS_Energy,RFSpot,0.35,0.14,0.14,0.19,0.83,0.86,0.13,Hotspot 34,HSEner_NegCoop,RFSpot,0.32,0.15,0.11,0.17,0.82,0.85,0.11,,34,No_HS,RFSpot,0.26,0.09,0.14,0.19,0.88,0.91,0.15,Hotspot 35,SuppHSEnergy,RFSpot_KFC2,0.23,0.09,0.11,0.17,0.87,0.91,0.13,,35,CoreHS,RFSpot,0.29,0.11,0.13,0.19,0.86,0.89,0.14,Hotspot 36,CoreHS,Hotpoint2,0.13,0.04,0.11,0.15,0.92,0.96,0.17,,36,CoreHS,KFC2b,0.13,0.03,0.13,0.16,0.92,0.97,0.22,Hotspot 37,RimHSEnergy,RFSpot_KFC2,0.16,0.05,0.10,0.16,0.90,0.95,0.15,,37,AP_MPS,AP,0.48,0.24,0.13,0.18,0.74,0.76,0.11,Molecular 38,RimHS,Hotpoint2,0.29,0.13,0.10,0.17,0.83,0.87,0.12,,38,No_HS,KFC2b,0.29,0.11,0.13,0.19,0.86,0.89,0.14,Hotspot 39,HS_NegCoop,RFSpot_KFC2,0.29,0.14,0.10,0.16,0.83,0.86,0.11,,39,HSEner_NegCoop,KFC2a,0.45,0.22,0.13,0.18,0.76,0.78,0.11,Hotspot 40,AVG_HS_PathLength,KFC2a,0.71,0.51,0.09,0.14,0.50,0.49,0.08,,40,SuppHSEnergy,KFC2b,0.39,0.18,0.12,0.18,0.79,0.82,0.11,Hotspot 41,RimHS,RFSpot_KFC2,0.06,0.01,0.09,0.10,0.93,0.99,0.22,,41,SuppHS,Hotpoint2,0.29,0.12,0.12,0.18,0.85,0.88,0.13,Hotspot 42,No_HS,Hotpoint1,0.32,0.17,0.09,0.15,0.80,0.83,0.10,,42,CoreHSEnergy,Hotpoint1,0.32,0.14,0.12,0.18,0.83,0.86,0.12,Hotspot 43,HS_NegCoop,RFSpot,0.35,0.20,0.09,0.15,0.77,0.80,0.10,,43,Int_HS_Energy,KFC2b,0.39,0.19,0.12,0.17,0.79,0.81,0.11,Hotspot 44,CoreHS,Hotpoint1,0.29,0.16,0.08,0.15,0.81,0.84,0.10,,44,MaxClusterSize,Hotpoint2,0.03,0.00,0.12,0.06,0.94,1.00,0.50,Hotspot 45,MaxClusterSize,RFSpot,0.10,0.03,0.08,0.12,0.92,0.97,0.16,,45,DCOMPLEX,AP,0.81,0.56,0.12,0.15,0.46,0.44,0.08,Molecular 46,Int_HS_Energy,Hotpoint1,0.26,0.13,0.08,0.15,0.83,0.87,0.10,,46,HSEner_NegCoop,RFSpot,0.32,0.15,0.11,0.17,0.82,0.85,0.11,Hotspot 47,HS_NegCoop,KFC2b,0.39,0.24,0.08,0.14,0.74,0.76,0.09,,47,FX2_Energy_VdW,PB,0.45,0.25,0.11,0.16,0.74,0.75,0.10,Molecular 48,SuppHS,KFC2b,0.23,0.12,0.08,0.14,0.84,0.88,0.10,,48,SuppHSEnergy,RFSpot_KFC2,0.23,0.09,0.11,0.17,0.87,0.91,0.13,Hotspot 49,CoreHSEnergy,KFC2a,0.35,0.23,0.07,0.14,0.75,0.77,0.08,,49,CoreHS,Hotpoint2,0.13,0.04,0.11,0.15,0.92,0.96,0.17,Hotspot 50,No_Clusters,KFC2b,0.19,0.10,0.07,0.13,0.86,0.90,0.10,,50,RimHSEnergy,RFSpot_KFC2,0.16,0.05,0.10,0.16,0.90,0.95,0.15,Hotspot 51,HS_NegCoop,KFC2a,0.45,0.32,0.06,0.13,0.66,0.68,0.08,,51,AP_T2,AP,0.74,0.52,0.10,0.14,0.50,0.48,0.08,Molecular 52,HS_PosCoop,KFC2a,0.45,0.32,0.06,0.13,0.66,0.68,0.08,,52,RimHS,Hotpoint2,0.29,0.13,0.10,0.17,0.83,0.87,0.12,Hotspot 53,SuppHS,RFSpot_KFC2,0.16,0.09,0.06,0.12,0.87,0.91,0.10,,53,FX1_int_Energy_VdW,PB,0.45,0.26,0.10,0.16,0.73,0.74,0.10,Molecular 54,HSEner_NegCoop,KFC2b,0.29,0.20,0.05,0.13,0.77,0.80,0.08,,54,HS_NegCoop,RFSpot_KFC2,0.29,0.14,0.10,0.16,0.83,0.86,0.11,Hotspot 55,RimHS,Hotpoint1,0.03,0.01,0.05,0.05,0.94,0.99,0.17,,55,PY_fa_dun,PB,0.81,0.59,0.10,0.14,0.43,0.41,0.08,Molecular 56,HSEner_PosCoop,KFC2b,0.35,0.26,0.05,0.12,0.72,0.74,0.08,,56,FX2_Energy_SolvH,PB,0.52,0.32,0.10,0.15,0.67,0.68,0.09,Molecular 57,HS_PosCoop,KFC2b,0.45,0.36,0.04,0.12,0.63,0.64,0.07,,57,FX1_int_Energy_SolvH,PB,0.52,0.32,0.10,0.15,0.67,0.68,0.09,Molecular 58,SuppHSEnergy,Hotpoint2,0.52,0.42,0.04,0.12,0.58,0.58,0.07,,58,PY_fa_intra_rep,PB,0.81,0.61,0.09,0.14,0.41,0.39,0.07,Molecular 59,HSEner_NegCoop,Hotpoint2,0.55,0.46,0.04,0.12,0.54,0.54,0.07,,59,AVG_HS_PathLength,KFC2a,0.71,0.51,0.09,0.14,0.50,0.49,0.08,Hotspot 60,No_Clusters,KFC2a,0.19,0.13,0.04,0.11,0.83,0.87,0.08,,60,RimHS,RFSpot_KFC2,0.06,0.01,0.09,0.10,0.93,0.99,0.22,Hotspot 61,CoreHSEnergy,KFC2b,0.29,0.22,0.04,0.12,0.75,0.78,0.07,,61,CHARM_vdwaals,PB,0.90,0.73,0.09,0.13,0.30,0.27,0.07,Molecular 62,HSEner_PosCoop,KFC2a,0.39,0.31,0.04,0.12,0.67,0.69,0.07,,62,DDFIRE,AP,0.71,0.52,0.09,0.14,0.49,0.48,0.08,Molecular 63,HS_NegCoop,Hotpoint1,0.23,0.17,0.03,0.11,0.79,0.83,0.07,,63,AP_T1,AP,0.71,0.52,0.09,0.14,0.49,0.48,0.08,Molecular 64,HS_PosCoop,Hotpoint1,0.35,0.31,0.02,0.11,0.67,0.69,0.06,,64,No_HS,Hotpoint1,0.32,0.17,0.09,0.15,0.80,0.83,0.10,Hotspot 65,CoreHS,RFSpot_KFC2,0.19,0.17,0.02,0.10,0.80,0.83,0.07,,65,HS_NegCoop,RFSpot,0.35,0.20,0.09,0.15,0.77,0.80,0.10,Hotspot 66,CoreHS,KFC2a,0.16,0.14,0.02,0.09,0.82,0.86,0.07,,66,CP_SKOb,CP,0.55,0.37,0.08,0.14,0.62,0.63,0.08,Molecular 67,HS_NegCoop,Hotpoint2,0.29,0.27,0.01,0.10,0.71,0.73,0.06,,67,CoreHS,Hotpoint1,0.29,0.16,0.08,0.15,0.81,0.84,0.10,Hotspot 68,RimHSEnergy,Hotpoint1,0.03,0.03,0.01,0.04,0.92,0.97,0.07,,68,MaxClusterSize,RFSpot,0.10,0.03,0.08,0.12,0.92,0.97,0.16,Hotspot 69,No_Clusters,RFSpot_KFC2,0.16,0.15,0.01,0.09,0.81,0.85,0.06,,69,FX2_BackHbond,PB,0.77,0.60,0.08,0.13,0.42,0.40,0.07,Molecular 70,AVG_HS_PathLength,RFSpot_KFC2,0.29,0.28,0.01,0.10,0.70,0.72,0.06,,70,PY_fa_pair,PB,0.48,0.32,0.08,0.14,0.67,0.68,0.08,Molecular 71,Int_Energy_1,RFSpot_KFC2,0.55,0.53,0.01,0.11,0.47,0.47,0.06,,71,Int_HS_Energy,Hotpoint1,0.26,0.13,0.08,0.15,0.83,0.87,0.10,Hotspot 72,MaxClusterSize,KFC2a,0.00,0.00,0.00,0.00,0.94,1.00,NaN,,72,CHARM_elec,PB,0.58,0.41,0.08,0.14,0.59,0.59,0.08,Molecular 73,MaxClusterSize,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,,73,FX1_int_BackHbond,PB,0.77,0.60,0.08,0.13,0.42,0.40,0.07,Molecular 74,RimHSEnergy,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,,74,CP_SKOa,CP,0.58,0.41,0.08,0.14,0.59,0.59,0.08,Molecular 75,RimHS,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,,75,HS_NegCoop,KFC2b,0.39,0.24,0.08,0.14,0.74,0.76,0.09,Hotspot 76,SuppHS,Hotpoint1,0.10,0.10,0.00,0.07,0.85,0.90,0.05,,76,CP_MSBM,CP,0.74,0.58,0.08,0.13,0.44,0.42,0.07,Molecular 77,SuppHS,RFSpot,0.03,0.04,-0.01,0.04,0.91,0.96,0.05,,77,FX2_kn electrostatic,PB,0.61,0.45,0.08,0.13,0.55,0.55,0.08,Molecular 78,No_HS,RFSpot_KFC2,0.16,0.17,-0.01,0.08,0.79,0.83,0.05,,78,SuppHS,KFC2b,0.23,0.12,0.08,0.14,0.84,0.88,0.10,Hotspot 79,HSEner_PosCoop,Hotpoint1,0.26,0.28,-0.01,0.09,0.70,0.72,0.05,,79,FX1_int_kn electrostatic,PB,0.61,0.46,0.07,0.13,0.55,0.54,0.07,Molecular 80,AVG_HS_PathLength,Hotpoint2,0.55,0.57,-0.01,0.10,0.43,0.43,0.05,,80,CoreHSEnergy,KFC2a,0.35,0.23,0.07,0.14,0.75,0.77,0.08,Hotspot 81,CoreHSEnergy,Hotpoint2,0.45,0.48,-0.01,0.10,0.52,0.52,0.05,,81,No_Clusters,KFC2b,0.19,0.10,0.07,0.13,0.86,0.90,0.10,Hotspot 82,RimHSEnergy,Hotpoint2,0.35,0.39,-0.02,0.09,0.60,0.61,0.05,,82,OPUS_PSP1,CP,0.74,0.60,0.07,0.13,0.42,0.40,0.07,Molecular 83,Int_Energy_1,RFSpot,0.45,0.49,-0.02,0.09,0.51,0.51,0.05,,83,HS_NegCoop,KFC2a,0.45,0.32,0.06,0.13,0.66,0.68,0.08,Hotspot 84,MaxClusterSize,Hotpoint1,0.00,0.01,-0.02,0.00,0.94,0.99,0.00,,84,HS_PosCoop,KFC2a,0.45,0.32,0.06,0.13,0.66,0.68,0.08,Hotspot 85,MaxClusterSize,RFSpot_KFC2,0.00,0.01,-0.02,0.00,0.93,0.99,0.00,,85,CP_HLPL,CP,0.52,0.38,0.06,0.13,0.61,0.62,0.07,Molecular 86,SuppHSEnergy,Hotpoint1,0.10,0.13,-0.03,0.06,0.82,0.87,0.04,,86,SuppHS,RFSpot_KFC2,0.16,0.09,0.06,0.12,0.87,0.91,0.10,Hotspot 87,HS_PosCoop,Hotpoint2,0.16,0.21,-0.03,0.07,0.75,0.79,0.04,,87,CP_Qm,CP,0.61,0.49,0.06,0.13,0.52,0.51,0.07,Molecular 88,HSEner_PosCoop,Hotpoint2,0.35,0.45,-0.05,0.08,0.54,0.55,0.05,,88,OPUS_PSP2,CP,0.48,0.37,0.05,0.13,0.62,0.63,0.07,Molecular 89,SuppHSEnergy,RFSpot,0.03,0.10,-0.05,0.02,0.85,0.90,0.02,,89,CP_SJKG,CP,0.65,0.53,0.05,0.12,0.48,0.47,0.07,Molecular 90,No_Clusters,Hotpoint1,0.13,0.23,-0.06,0.05,0.73,0.77,0.03,,90,HSEner_NegCoop,KFC2b,0.29,0.20,0.05,0.13,0.77,0.80,0.08,Hotspot 91,AVG_HS_PathLength,Hotpoint1,0.23,0.37,-0.07,0.06,0.61,0.63,0.04,,91,RimHS,Hotpoint1,0.03,0.01,0.05,0.05,0.94,0.99,0.17,Hotspot 92,Int_Energy_1,Hotpoint1,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,,92,CP_SKOIP,CP,0.68,0.57,0.05,0.12,0.44,0.43,0.07,Molecular 93,Int_Energy_1,Hotpoint2,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,,93,HSEner_PosCoop,KFC2b,0.35,0.26,0.05,0.12,0.72,0.74,0.08,Hotspot 94,Int_HS_Energy,Hotpoint2,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,,94,FX1_int_ helix dipole,PB,0.81,0.72,0.05,0.12,0.31,0.28,0.06,Molecular 95,AVG_HS_PathLength,KFC2b,0.19,0.40,-0.10,0.05,0.58,0.60,0.03,,95,PY_hbond_lr_bb,PB,0.97,0.91,0.04,0.11,0.14,0.09,0.06,Molecular 96,AVG_HS_PathLength,RFSpot,0.03,0.30,-0.14,0.01,0.66,0.70,0.01,,96,HS_PosCoop,KFC2b,0.45,0.36,0.04,0.12,0.63,0.64,0.07,Hotspot ,,,,,,,,,,,97,SuppHSEnergy,Hotpoint2,0.52,0.42,0.04,0.12,0.58,0.58,0.07,Hotspot ,,,,,,,,,,,98,CHARM_sasa,PB,0.52,0.43,0.04,0.12,0.57,0.57,0.07,Molecular ,,,,,,,,,,,99,HSEner_NegCoop,Hotpoint2,0.55,0.46,0.04,0.12,0.54,0.54,0.07,Hotspot ,,,,,,,,,,,100,No_Clusters,KFC2a,0.19,0.13,0.04,0.11,0.83,0.87,0.08,Hotspot ,,,,,,,,,,,101,CP_Qp,CP,0.45,0.37,0.04,0.12,0.62,0.63,0.07,Molecular ,,,,,,,,,,,102,CoreHSEnergy,KFC2b,0.29,0.22,0.04,0.12,0.75,0.78,0.07,Hotspot ,,,,,,,,,,,103,HSEner_PosCoop,KFC2a,0.39,0.31,0.04,0.12,0.67,0.69,0.07,Hotspot ,,,,,,,,,,,104,FX1_int_water bonds,PB,1.00,0.98,0.04,0.11,0.08,0.02,0.06,Molecular ,,,,,,,,,,,105,FX1_int_partial covalent interactions,PB,1.00,0.98,0.04,0.11,0.08,0.02,0.06,Molecular ,,,,,,,,,,,106,FX2_water bonds,PB,1.00,0.98,0.04,0.11,0.08,0.02,0.06,Molecular ,,,,,,,,,,,107,FX2_loop_entropy,PB,1.00,0.98,0.04,0.11,0.08,0.02,0.06,Molecular ,,,,,,,,,,,108,FX1_int_Energy_Ionisation,PB,0.94,0.89,0.03,0.11,0.16,0.11,0.06,Molecular ,,,,,,,,,,,109,CP_BL,CP,0.48,0.41,0.03,0.12,0.58,0.59,0.07,Molecular ,,,,,,,,,,,110,HS_NegCoop,Hotpoint1,0.23,0.17,0.03,0.11,0.79,0.83,0.07,Hotspot ,,,,,,,,,,,111,PY_hbond_bb_sc,PB,0.65,0.59,0.03,0.11,0.42,0.41,0.06,Molecular ,,,,,,,,,,,112,CP_MJPL,CP,0.48,0.43,0.03,0.11,0.57,0.57,0.06,Molecular ,,,,,,,,,,,113,CP_TS,CP,0.45,0.40,0.03,0.11,0.60,0.60,0.06,Molecular ,,,,,,,,,,,114,NIP,CP,0.65,0.60,0.02,0.11,0.42,0.40,0.06,Molecular ,,,,,,,,,,,115,HS_PosCoop,Hotpoint1,0.35,0.31,0.02,0.11,0.67,0.69,0.06,Hotspot ,,,,,,,,,,,116,CP_RMFCEN2,CP,0.48,0.44,0.02,0.11,0.56,0.56,0.06,Molecular ,,,,,,,,,,,117,CHARM_total,PB,0.87,0.84,0.02,0.11,0.20,0.16,0.06,Molecular ,,,,,,,,,,,118,AP_DARS,AP,0.61,0.57,0.02,0.11,0.44,0.43,0.06,Molecular ,,,,,,,,,,,119,CoreHS,RFSpot_KFC2,0.19,0.17,0.02,0.10,0.80,0.83,0.07,Hotspot ,,,,,,,,,,,120,CoreHS,KFC2a,0.16,0.14,0.02,0.09,0.82,0.86,0.07,Hotspot ,,,,,,,,,,,121,FX2_Energy_Ionisation,PB,0.90,0.88,0.02,0.11,0.16,0.12,0.06,Molecular ,,,,,,,,,,,122,FX2_energy_torsion,PB,0.68,0.65,0.01,0.11,0.37,0.35,0.06,Molecular ,,,,,,,,,,,123,CP_TD,CP,0.55,0.52,0.01,0.11,0.49,0.48,0.06,Molecular ,,,,,,,,,,,124,CP_RMFCEN1,CP,0.48,0.45,0.01,0.11,0.54,0.55,0.06,Molecular ,,,,,,,,,,,125,FX1_int_SideHbond,PB,0.71,0.68,0.01,0.11,0.34,0.32,0.06,Molecular ,,,,,,,,,,,126,HS_NegCoop,Hotpoint2,0.29,0.27,0.01,0.10,0.71,0.73,0.06,Hotspot ,,,,,,,,,,,127,FX1_int_Electro,PB,0.39,0.36,0.01,0.10,0.62,0.64,0.06,Molecular ,,,,,,,,,,,128,FX1_int_cis_bond,PB,1.00,1.00,0.01,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,129,FX2_cis_bond,PB,1.00,1.00,0.01,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,130,FX2_disulfide,PB,1.00,1.00,0.01,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,131,RimHSEnergy,Hotpoint1,0.03,0.03,0.01,0.04,0.92,0.97,0.07,Hotspot ,,,,,,,,,,,132,No_Clusters,RFSpot_KFC2,0.16,0.15,0.01,0.09,0.81,0.85,0.06,Hotspot ,,,,,,,,,,,133,AVG_HS_PathLength,RFSpot_KFC2,0.29,0.28,0.01,0.10,0.70,0.72,0.06,Hotspot ,,,,,,,,,,,134,AP_URS,AP,0.52,0.50,0.01,0.10,0.50,0.50,0.06,Molecular ,,,,,,,,,,,135,Int_Energy_1,RFSpot_KFC2,0.55,0.53,0.01,0.11,0.47,0.47,0.06,Hotspot ,,,,,,,,,,,136,FX1_int_energy_torsion,PB,0.71,0.71,0.00,0.11,0.32,0.29,0.06,Molecular ,,,,,,,,,,,137,ACE19_COULomb,PB,0.48,0.48,0.00,0.10,0.52,0.52,0.06,Molecular ,,,,,,,,,,,138,MaxClusterSize,KFC2a,0.00,0.00,0.00,0.00,0.94,1.00,NaN,Hotspot ,,,,,,,,,,,139,MaxClusterSize,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,Hotspot ,,,,,,,,,,,140,RimHSEnergy,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,Hotspot ,,,,,,,,,,,141,RimHS,KFC2b,0.00,0.00,0.00,0.00,0.94,1.00,NaN,Hotspot ,,,,,,,,,,,142,FX1_int_loop_entropy,PB,1.00,1.00,0.00,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,143,FX1_int_disulfide,PB,1.00,1.00,0.00,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,144,FX1_int_Entropy Complex,PB,1.00,1.00,0.00,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,145,FX2_partial covalent interactions,PB,1.00,1.00,0.00,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,146,FX2_Entropy Complex,PB,1.00,1.00,0.00,0.11,0.06,0.00,0.06,Molecular ,,,,,,,,,,,147,SuppHS,Hotpoint1,0.10,0.10,0.00,0.07,0.85,0.90,0.05,Hotspot ,,,,,,,,,,,148,FX2_SideHbond,PB,0.65,0.65,0.00,0.10,0.36,0.35,0.06,Molecular ,,,,,,,,,,,149,CP_MJ3h,CP,0.58,0.59,0.00,0.10,0.42,0.41,0.06,Molecular ,,,,,,,,,,,150,CP_MJ2,CP,0.42,0.43,0.00,0.10,0.56,0.57,0.06,Molecular ,,,,,,,,,,,151,SuppHS,RFSpot,0.03,0.04,-0.01,0.04,0.91,0.96,0.05,Hotspot ,,,,,,,,,,,152,PY_fa_rep,PB,0.84,0.85,-0.01,0.11,0.19,0.15,0.06,Molecular ,,,,,,,,,,,153,CP_BFKV,CP,0.52,0.53,-0.01,0.10,0.47,0.47,0.06,Molecular ,,,,,,,,,,,154,FX2_Electro,PB,0.35,0.37,-0.01,0.09,0.62,0.63,0.05,Molecular ,,,,,,,,,,,155,No_HS,RFSpot_KFC2,0.16,0.17,-0.01,0.08,0.79,0.83,0.05,Hotspot ,,,,,,,,,,,156,CP_Qa,CP,0.61,0.63,-0.01,0.10,0.38,0.37,0.06,Molecular ,,,,,,,,,,,157,HSEner_PosCoop,Hotpoint1,0.26,0.28,-0.01,0.09,0.70,0.72,0.05,Hotspot ,,,,,,,,,,,158,AVG_HS_PathLength,Hotpoint2,0.55,0.57,-0.01,0.10,0.43,0.43,0.05,Hotspot ,,,,,,,,,,,159,CoreHSEnergy,Hotpoint2,0.45,0.48,-0.01,0.10,0.52,0.52,0.05,Hotspot ,,,,,,,,,,,160,CP_GKS,CP,0.42,0.45,-0.01,0.09,0.54,0.55,0.05,Molecular ,,,,,,,,,,,161,FX2_Entropy_mainc,PB,0.61,0.64,-0.01,0.10,0.37,0.36,0.05,Molecular ,,,,,,,,,,,162,ACE19_SOLVation,PB,0.52,0.55,-0.01,0.10,0.46,0.45,0.05,Molecular ,,,,,,,,,,,163,PY_pro_close,PB,0.94,0.95,-0.01,0.11,0.10,0.05,0.06,Molecular ,,,,,,,,,,,164,RimHSEnergy,Hotpoint2,0.35,0.39,-0.02,0.09,0.60,0.61,0.05,Hotspot ,,,,,,,,,,,165,Int_Energy_1,RFSpot,0.45,0.49,-0.02,0.09,0.51,0.51,0.05,Hotspot ,,,,,,,,,,,166,FX2_ helix dipole,PB,0.65,0.68,-0.02,0.10,0.34,0.32,0.05,Molecular ,,,,,,,,,,,167,MaxClusterSize,Hotpoint1,0.00,0.01,-0.02,0.00,0.94,0.99,0.00,Hotspot ,,,,,,,,,,,168,CP_TEl,CP,0.52,0.56,-0.02,0.10,0.44,0.44,0.05,Molecular ,,,,,,,,,,,169,CP_VD,CP,0.39,0.43,-0.02,0.09,0.55,0.57,0.05,Molecular ,,,,,,,,,,,170,MaxClusterSize,RFSpot_KFC2,0.00,0.01,-0.02,0.00,0.93,0.99,0.00,Hotspot ,,,,,,,,,,,171,SuppHSEnergy,Hotpoint1,0.10,0.13,-0.03,0.06,0.82,0.87,0.04,Hotspot ,,,,,,,,,,,172,PY_hbond_sc,PB,0.45,0.51,-0.03,0.09,0.49,0.49,0.05,Molecular ,,,,,,,,,,,173,HS_PosCoop,Hotpoint2,0.16,0.21,-0.03,0.07,0.75,0.79,0.04,Hotspot ,,,,,,,,,,,174,CP_MS,CP,0.35,0.42,-0.03,0.09,0.57,0.58,0.05,Molecular ,,,,,,,,,,,175,CP_TSC,CP,0.29,0.36,-0.03,0.08,0.62,0.64,0.05,Molecular ,,,,,,,,,,,176,AP_DOPE_HR,AP,0.61,0.68,-0.03,0.10,0.34,0.32,0.05,Molecular ,,,,,,,,,,,177,OPUS_PSP3,CP,0.87,0.91,-0.04,0.10,0.13,0.09,0.05,Molecular ,,,,,,,,,,,178,CP_MJ2h,CP,0.39,0.47,-0.04,0.08,0.53,0.53,0.05,Molecular ,,,,,,,,,,,179,CP_MJ1,CP,0.68,0.75,-0.04,0.10,0.27,0.25,0.05,Molecular ,,,,,,,,,,,180,FX1_int_Entropy_mainc,PB,0.58,0.66,-0.04,0.09,0.35,0.34,0.05,Molecular ,,,,,,,,,,,181,CP_BT,CP,0.45,0.54,-0.04,0.09,0.46,0.46,0.05,Molecular ,,,,,,,,,,,182,HSEner_PosCoop,Hotpoint2,0.35,0.45,-0.05,0.08,0.54,0.55,0.05,Hotspot ,,,,,,,,,,,183,SuppHSEnergy,RFSpot,0.03,0.10,-0.05,0.02,0.85,0.90,0.02,Hotspot ,,,,,,,,,,,184,No_Clusters,Hotpoint1,0.13,0.23,-0.06,0.05,0.73,0.77,0.03,Hotspot ,,,,,,,,,,,185,FX1_int_Energy_vdwclash,PB,0.90,0.96,-0.06,0.10,0.09,0.04,0.05,Molecular ,,,,,,,,,,,186,FX2_Energy_vdwclash,PB,0.87,0.94,-0.06,0.10,0.11,0.06,0.05,Molecular ,,,,,,,,,,,187,AVG_HS_PathLength,Hotpoint1,0.23,0.37,-0.07,0.06,0.61,0.63,0.04,Hotspot ,,,,,,,,,,,188,FX2_backbone_vdwclash,PB,0.48,0.63,-0.07,0.08,0.37,0.37,0.04,Molecular ,,,,,,,,,,,189,Int_Energy_1,Hotpoint1,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,Hotspot ,,,,,,,,,,,190,Int_Energy_1,Hotpoint2,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,Hotspot ,,,,,,,,,,,191,Int_HS_Energy,Hotpoint2,0.29,0.45,-0.08,0.07,0.53,0.55,0.04,Hotspot ,,,,,,,,,,,192,FX1_int_backbone_vdwclash,PB,0.52,0.70,-0.09,0.08,0.31,0.30,0.04,Molecular ,,,,,,,,,,,193,PY_hbond_sr_bb,PB,0.81,0.92,-0.09,0.09,0.12,0.08,0.05,Molecular ,,,,,,,,,,,194,AVG_HS_PathLength,KFC2b,0.19,0.40,-0.10,0.05,0.58,0.60,0.03,Hotspot ,,,,,,,,,,,195,CP_TEs,CP,0.35,0.61,-0.12,0.06,0.38,0.39,0.03,Molecular ,,,,,,,,,,,196,CHARM_gb+sasa,PB,0.39,0.64,-0.12,0.06,0.36,0.36,0.03,Molecular ,,,,,,,,,,,197,FX2_Entropy_sidec,PB,0.45,0.70,-0.13,0.07,0.30,0.30,0.04,Molecular ,,,,,,,,,,,198,ACE19_SASL,PB,0.42,0.69,-0.13,0.07,0.32,0.31,0.04,Molecular ,,,,,,,,,,,199,AVG_HS_PathLength,RFSpot,0.03,0.30,-0.14,0.01,0.66,0.70,0.01,Hotspot ,,,,,,,,,,,200,CP_RO,CP,0.52,0.77,-0.14,0.07,0.25,0.23,0.04,Molecular ,,,,,,,,,,,201,PY_fa_sol,PB,0.61,0.84,-0.14,0.08,0.18,0.16,0.04,Molecular ,,,,,,,,,,,202,CHARM_gb,PB,0.39,0.68,-0.14,0.06,0.33,0.32,0.03,Molecular ,,,,,,,,,,,203,FX1_int_Entropy_sidec,PB,0.42,0.71,-0.15,0.06,0.30,0.29,0.03,Molecular ,,,,,,,,,,,204,FX2_Energy_SolvP,PB,0.61,0.87,-0.17,0.08,0.16,0.13,0.04,Molecular ,,,,,,,,,,,205,ACE19_SELF,PB,0.52,0.81,-0.17,0.07,0.21,0.19,0.04,Molecular ,,,,,,,,,,,206,FX1_int_Energy_SolvP,PB,0.61,0.88,-0.18,0.08,0.15,0.12,0.04,Molecular