"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 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 (CDS2) Hotspot Descriptors,,,,,,,,,,,,|?log10(koff)| >1 (CDS2) Hotspot & 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,HSEner_PosCoop,RFSpot,0.58,0.03,0.62,0.65,0.92,0.97,0.75,,1,HSEner_PosCoop,RFSpot,0.58,0.03,0.62,0.65,0.92,0.97,0.75,Hotspot 2,CoreHSEnergy,RFSpot_KFC2,0.39,0.00,0.57,0.55,0.92,1.00,0.92,,2,CoreHSEnergy,RFSpot_KFC2,0.39,0.00,0.57,0.55,0.92,1.00,0.92,Hotspot 3,HSEner_PosCoop,RFSpot_KFC2,0.42,0.02,0.52,0.54,0.91,0.98,0.76,,3,HSEner_PosCoop,RFSpot_KFC2,0.42,0.02,0.52,0.54,0.91,0.98,0.76,Hotspot 4,Int_HS_Energy,RFSpot_KFC2,0.39,0.01,0.52,0.52,0.91,0.99,0.80,,4,Int_HS_Energy,RFSpot_KFC2,0.39,0.01,0.52,0.52,0.91,0.99,0.80,Hotspot 5,HS_PosCoop,RFSpot_KFC2,0.61,0.08,0.51,0.58,0.89,0.92,0.54,,5,HS_PosCoop,RFSpot_KFC2,0.61,0.08,0.51,0.58,0.89,0.92,0.54,Hotspot 6,CoreHSEnergy,RFSpot,0.39,0.02,0.50,0.51,0.91,0.98,0.75,,6,CoreHSEnergy,RFSpot,0.39,0.02,0.50,0.51,0.91,0.98,0.75,Hotspot 7,HS_PosCoop,RFSpot,0.65,0.10,0.48,0.55,0.86,0.90,0.48,,7,HS_PosCoop,RFSpot,0.65,0.10,0.48,0.55,0.86,0.90,0.48,Hotspot 8,Int_HS_Energy,RFSpot,0.35,0.02,0.47,0.48,0.90,0.98,0.73,,8,PY_fa_atr,PB,0.45,0.04,0.47,0.52,0.89,0.96,0.61,Molecular 9,RimHSEnergy,KFC2a,0.52,0.08,0.44,0.51,0.87,0.92,0.50,,9,Int_HS_Energy,RFSpot,0.35,0.02,0.47,0.48,0.90,0.98,0.73,Hotspot 10,Int_Energy_1,KFC2a,0.52,0.10,0.39,0.47,0.85,0.90,0.43,,10,CP_TB,CP,0.71,0.15,0.45,0.52,0.83,0.85,0.41,Molecular 11,HSEner_NegCoop,RFSpot,0.32,0.03,0.38,0.42,0.89,0.97,0.59,,11,RimHSEnergy,KFC2a,0.52,0.08,0.44,0.51,0.87,0.92,0.50,Hotspot 12,SuppHSEnergy,KFC2a,0.55,0.12,0.37,0.46,0.84,0.88,0.40,,12,ACE19_INTERaction,PB,0.48,0.07,0.43,0.50,0.88,0.93,0.52,Molecular 13,HSEner_NegCoop,Hotpoint1,0.45,0.08,0.37,0.45,0.86,0.92,0.45,,13,ACE19_HYDRophobic,PB,0.42,0.05,0.42,0.48,0.89,0.95,0.57,Molecular 14,Int_Energy_1,KFC2b,0.58,0.15,0.36,0.44,0.82,0.85,0.36,,14,ACE19_SCREENing,PB,0.45,0.07,0.40,0.47,0.87,0.93,0.50,Molecular 15,No_HS,RFSpot,0.26,0.02,0.35,0.36,0.89,0.98,0.62,,15,AP_MPS,AP,0.48,0.08,0.40,0.48,0.86,0.92,0.47,Molecular 16,Int_HS_Energy,KFC2a,0.45,0.10,0.34,0.42,0.84,0.90,0.40,,16,Int_Energy_1,KFC2a,0.52,0.10,0.39,0.47,0.85,0.90,0.43,Hotspot 17,RimHS,KFC2a,0.32,0.05,0.33,0.39,0.87,0.95,0.50,,17,HSEner_NegCoop,RFSpot,0.32,0.03,0.38,0.42,0.89,0.97,0.59,Hotspot 18,CoreHSEnergy,Hotpoint1,0.32,0.05,0.32,0.38,0.87,0.95,0.48,,18,SuppHSEnergy,KFC2a,0.55,0.12,0.37,0.46,0.84,0.88,0.40,Hotspot 19,Int_HS_Energy,Hotpoint1,0.26,0.03,0.31,0.35,0.88,0.97,0.53,,19,HSEner_NegCoop,Hotpoint1,0.45,0.08,0.37,0.45,0.86,0.92,0.45,Hotspot 20,RimHS,RFSpot,0.32,0.06,0.31,0.38,0.86,0.94,0.45,,20,FX1_int_Energy_VdW,PB,0.45,0.08,0.37,0.45,0.86,0.92,0.45,Molecular 21,HS_NegCoop,RFSpot,0.35,0.08,0.30,0.38,0.85,0.92,0.41,,21,FX2_Energy_VdW,PB,0.45,0.08,0.37,0.45,0.86,0.92,0.45,Molecular 22,HSEner_NegCoop,RFSpot_KFC2,0.35,0.08,0.30,0.38,0.85,0.92,0.41,,22,Int_Energy_1,KFC2b,0.58,0.15,0.36,0.44,0.82,0.85,0.36,Hotspot 23,MaxClusterSize,RFSpot,0.10,0.00,0.29,0.18,0.89,1.00,1.00,,23,No_HS,RFSpot,0.26,0.02,0.35,0.36,0.89,0.98,0.62,Hotspot 24,RimHSEnergy,RFSpot,0.32,0.07,0.29,0.36,0.86,0.93,0.42,,24,AP_DOPE,AP,0.81,0.31,0.35,0.41,0.71,0.69,0.28,Molecular 25,No_Clusters,RFSpot,0.45,0.13,0.28,0.38,0.82,0.87,0.33,,25,Int_HS_Energy,KFC2a,0.45,0.10,0.34,0.42,0.84,0.90,0.40,Hotspot 26,No_HS,KFC2a,0.42,0.12,0.28,0.38,0.82,0.88,0.34,,26,RimHS,KFC2a,0.32,0.05,0.33,0.39,0.87,0.95,0.50,Hotspot 27,SuppHSEnergy,RFSpot_KFC2,0.23,0.03,0.28,0.31,0.87,0.97,0.50,,27,CoreHSEnergy,Hotpoint1,0.32,0.05,0.32,0.38,0.87,0.95,0.48,Hotspot 28,SuppHS,KFC2a,0.32,0.08,0.27,0.35,0.85,0.92,0.38,,28,Int_HS_Energy,Hotpoint1,0.26,0.03,0.31,0.35,0.88,0.97,0.53,Hotspot 29,HSEner_NegCoop,KFC2a,0.45,0.15,0.26,0.37,0.80,0.85,0.31,,29,RimHS,RFSpot,0.32,0.06,0.31,0.38,0.86,0.94,0.45,Hotspot 30,SuppHSEnergy,KFC2b,0.39,0.12,0.25,0.35,0.82,0.88,0.32,,30,HS_NegCoop,RFSpot,0.35,0.08,0.30,0.38,0.85,0.92,0.41,Hotspot 31,No_HS,Hotpoint2,0.48,0.18,0.25,0.36,0.78,0.82,0.28,,31,HSEner_NegCoop,RFSpot_KFC2,0.35,0.08,0.30,0.38,0.85,0.92,0.41,Hotspot 32,HS_NegCoop,RFSpot_KFC2,0.29,0.08,0.24,0.32,0.84,0.92,0.36,,32,CP_RMFCA,CP,0.58,0.20,0.30,0.40,0.77,0.80,0.30,Molecular 33,No_HS,Hotpoint1,0.32,0.09,0.23,0.33,0.83,0.91,0.33,,33,MaxClusterSize,RFSpot,0.10,0.00,0.29,0.18,0.89,1.00,1.00,Hotspot 34,Int_HS_Energy,KFC2b,0.39,0.13,0.23,0.34,0.81,0.87,0.30,,34,RimHSEnergy,RFSpot,0.32,0.07,0.29,0.36,0.86,0.93,0.42,Hotspot 35,CoreHS,RFSpot,0.29,0.09,0.21,0.31,0.83,0.91,0.32,,35,No_Clusters,RFSpot,0.45,0.13,0.28,0.38,0.82,0.87,0.33,Hotspot 36,CoreHS,Hotpoint2,0.13,0.02,0.21,0.21,0.87,0.98,0.50,,36,CP_SKOb,CP,0.55,0.19,0.28,0.38,0.77,0.81,0.29,Molecular 37,CoreHS,KFC2b,0.13,0.02,0.19,0.20,0.87,0.98,0.44,,37,No_HS,KFC2a,0.42,0.12,0.28,0.38,0.82,0.88,0.34,Hotspot 38,RimHSEnergy,RFSpot_KFC2,0.16,0.04,0.18,0.23,0.86,0.96,0.38,,38,FX1_int_Energy_SolvH,PB,0.52,0.17,0.28,0.38,0.79,0.83,0.30,Molecular 39,No_HS,KFC2b,0.29,0.11,0.18,0.29,0.82,0.89,0.28,,39,SuppHSEnergy,RFSpot_KFC2,0.23,0.03,0.28,0.31,0.87,0.97,0.50,Hotspot 40,CoreHSEnergy,KFC2a,0.35,0.15,0.18,0.30,0.79,0.85,0.26,,40,GEOMETRIC,CP,0.74,0.34,0.27,0.36,0.67,0.66,0.24,Molecular 41,RimHS,Hotpoint2,0.29,0.11,0.17,0.28,0.81,0.89,0.27,,41,NSc,CP,0.77,0.37,0.27,0.36,0.65,0.63,0.23,Molecular 42,No_Clusters,Hotpoint2,0.48,0.26,0.17,0.30,0.71,0.74,0.21,,42,FX2_Energy_SolvH,PB,0.52,0.18,0.27,0.38,0.78,0.82,0.30,Molecular 43,Int_Energy_1,RFSpot_KFC2,0.55,0.31,0.16,0.30,0.67,0.69,0.20,,43,SuppHS,KFC2a,0.32,0.08,0.27,0.35,0.85,0.92,0.38,Hotspot 44,CoreHS,Hotpoint1,0.29,0.12,0.16,0.27,0.80,0.88,0.26,,44,HSEner_NegCoop,KFC2a,0.45,0.15,0.26,0.37,0.80,0.85,0.31,Hotspot 45,Int_Energy_1,RFSpot,0.45,0.25,0.15,0.29,0.71,0.75,0.21,,45,CP_HLPL,CP,0.52,0.19,0.25,0.36,0.77,0.81,0.28,Molecular 46,AVG_HS_PathLength,KFC2a,0.71,0.49,0.15,0.28,0.54,0.51,0.17,,46,SuppHSEnergy,KFC2b,0.39,0.12,0.25,0.35,0.82,0.88,0.32,Hotspot 47,HSEner_NegCoop,Hotpoint2,0.55,0.36,0.13,0.27,0.63,0.64,0.18,,47,No_HS,Hotpoint2,0.48,0.18,0.25,0.36,0.78,0.82,0.28,Hotspot 48,HS_NegCoop,KFC2b,0.39,0.23,0.12,0.26,0.72,0.77,0.20,,48,CP_SKOa,CP,0.58,0.25,0.24,0.35,0.73,0.75,0.25,Molecular 49,SuppHS,RFSpot_KFC2,0.16,0.07,0.12,0.20,0.84,0.93,0.26,,49,HS_NegCoop,RFSpot_KFC2,0.29,0.08,0.24,0.32,0.84,0.92,0.36,Hotspot 50,CoreHSEnergy,KFC2b,0.29,0.16,0.11,0.24,0.77,0.84,0.21,,50,No_HS,Hotpoint1,0.32,0.09,0.23,0.33,0.83,0.91,0.33,Hotspot 51,SuppHSEnergy,Hotpoint2,0.52,0.36,0.11,0.26,0.63,0.64,0.17,,51,Int_HS_Energy,KFC2b,0.39,0.13,0.23,0.34,0.81,0.87,0.30,Hotspot 52,HSEner_NegCoop,KFC2b,0.29,0.16,0.11,0.24,0.77,0.84,0.20,,52,DCOMPLEX,AP,0.81,0.47,0.22,0.32,0.56,0.53,0.20,Molecular 53,HS_NegCoop,Hotpoint1,0.23,0.12,0.11,0.22,0.80,0.88,0.22,,53,CP_Qm,CP,0.61,0.30,0.22,0.33,0.69,0.70,0.23,Molecular 54,RimHS,Hotpoint1,0.03,0.00,0.10,0.06,0.87,1.00,0.50,,54,PY_fa_dun,PB,0.81,0.49,0.21,0.31,0.55,0.51,0.19,Molecular 55,MaxClusterSize,Hotpoint2,0.03,0.00,0.10,0.06,0.87,1.00,0.50,,55,PY_fa_pair,PB,0.48,0.21,0.21,0.33,0.75,0.79,0.25,Molecular 56,HS_PosCoop,KFC2a,0.45,0.31,0.10,0.25,0.66,0.69,0.18,,56,CoreHS,RFSpot,0.29,0.09,0.21,0.31,0.83,0.91,0.32,Hotspot 57,SuppHS,Hotpoint2,0.29,0.18,0.09,0.23,0.75,0.82,0.19,,57,CoreHS,Hotpoint2,0.13,0.02,0.21,0.21,0.87,0.98,0.50,Hotspot 58,HS_NegCoop,KFC2a,0.45,0.33,0.09,0.24,0.64,0.67,0.17,,58,AP_T2,AP,0.74,0.44,0.20,0.31,0.58,0.56,0.20,Molecular 59,RimHS,RFSpot_KFC2,0.06,0.02,0.08,0.11,0.86,0.98,0.29,,59,DFIRE,AP,0.77,0.47,0.20,0.31,0.56,0.53,0.19,Molecular 60,HSEner_PosCoop,KFC2b,0.35,0.25,0.08,0.23,0.70,0.75,0.17,,60,CP_Qp,CP,0.45,0.20,0.20,0.32,0.75,0.80,0.25,Molecular 61,AVG_HS_PathLength,RFSpot_KFC2,0.29,0.21,0.07,0.21,0.73,0.79,0.17,,61,FX1_int_BackHbond,PB,0.77,0.49,0.19,0.30,0.55,0.51,0.19,Molecular 62,SuppHS,KFC2b,0.23,0.16,0.06,0.19,0.76,0.84,0.17,,62,FX2_BackHbond,PB,0.77,0.49,0.19,0.30,0.55,0.51,0.19,Molecular 63,HSEner_PosCoop,KFC2a,0.39,0.31,0.06,0.22,0.65,0.69,0.15,,63,CoreHS,KFC2b,0.13,0.02,0.19,0.20,0.87,0.98,0.44,Hotspot 64,No_HS,RFSpot_KFC2,0.16,0.12,0.04,0.16,0.79,0.88,0.16,,64,RimHSEnergy,RFSpot_KFC2,0.16,0.04,0.18,0.23,0.86,0.96,0.38,Hotspot 65,HSEner_PosCoop,Hotpoint2,0.35,0.31,0.04,0.21,0.65,0.69,0.14,,65,CP_BL,CP,0.48,0.24,0.18,0.31,0.73,0.76,0.23,Molecular 66,No_Clusters,KFC2a,0.19,0.16,0.03,0.17,0.76,0.84,0.15,,66,No_HS,KFC2b,0.29,0.11,0.18,0.29,0.82,0.89,0.28,Hotspot 67,HS_PosCoop,KFC2b,0.45,0.42,0.02,0.21,0.56,0.58,0.13,,67,CP_MJPL,CP,0.48,0.24,0.18,0.31,0.72,0.76,0.22,Molecular 68,RimHSEnergy,Hotpoint1,0.03,0.02,0.02,0.05,0.86,0.98,0.17,,68,CoreHSEnergy,KFC2a,0.35,0.15,0.18,0.30,0.79,0.85,0.26,Hotspot 69,SuppHS,RFSpot,0.03,0.02,0.02,0.05,0.86,0.98,0.17,,69,CHARM_elec,PB,0.58,0.32,0.18,0.31,0.66,0.68,0.21,Molecular 70,SuppHS,Hotpoint1,0.10,0.08,0.01,0.12,0.81,0.92,0.14,,70,RimHS,Hotpoint2,0.29,0.11,0.17,0.28,0.81,0.89,0.27,Hotspot 71,CoreHS,RFSpot_KFC2,0.19,0.18,0.01,0.16,0.74,0.82,0.14,,71,CP_MSBM,CP,0.74,0.48,0.17,0.29,0.55,0.52,0.18,Molecular 72,No_Clusters,RFSpot_KFC2,0.16,0.15,0.01,0.15,0.76,0.85,0.14,,72,DDFIRE,AP,0.71,0.46,0.17,0.29,0.56,0.54,0.18,Molecular 73,CoreHSEnergy,Hotpoint2,0.45,0.44,0.01,0.20,0.55,0.56,0.13,,73,No_Clusters,Hotpoint2,0.48,0.26,0.17,0.30,0.71,0.74,0.21,Hotspot 74,MaxClusterSize,KFC2a,0.00,0.00,0.00,0.00,0.87,1.00,NaN,,74,Int_Energy_1,RFSpot_KFC2,0.55,0.31,0.16,0.30,0.67,0.69,0.20,Hotspot 75,MaxClusterSize,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,,75,CoreHS,Hotpoint1,0.29,0.12,0.16,0.27,0.80,0.88,0.26,Hotspot 76,RimHSEnergy,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,,76,CP_SJKG,CP,0.65,0.41,0.16,0.29,0.60,0.59,0.19,Molecular 77,RimHS,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,,77,OPUS_PSP2,CP,0.48,0.27,0.15,0.29,0.70,0.73,0.21,Molecular 78,MaxClusterSize,RFSpot_KFC2,0.00,0.00,0.00,0.00,0.87,1.00,NaN,,78,Int_Energy_1,RFSpot,0.45,0.25,0.15,0.29,0.71,0.75,0.21,Hotspot 79,CoreHS,KFC2a,0.16,0.16,0.00,0.14,0.75,0.84,0.13,,79,AVG_HS_PathLength,KFC2a,0.71,0.49,0.15,0.28,0.54,0.51,0.17,Hotspot 80,AVG_HS_PathLength,Hotpoint2,0.55,0.55,0.00,0.20,0.46,0.45,0.13,,80,FX1_int_kn electrostatic,PB,0.61,0.40,0.14,0.28,0.60,0.60,0.18,Molecular 81,SuppHSEnergy,RFSpot,0.03,0.04,-0.01,0.05,0.84,0.96,0.11,,81,FX2_kn electrostatic,PB,0.61,0.40,0.14,0.28,0.60,0.60,0.18,Molecular 82,HSEner_PosCoop,Hotpoint1,0.26,0.27,-0.01,0.16,0.67,0.73,0.12,,82,CP_TS,CP,0.45,0.26,0.14,0.28,0.70,0.74,0.20,Molecular 83,No_Clusters,KFC2b,0.19,0.21,-0.01,0.15,0.71,0.79,0.12,,83,CP_SKOIP,CP,0.68,0.47,0.14,0.27,0.55,0.53,0.17,Molecular 84,Int_Energy_1,Hotpoint1,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,,84,CP_GKS,CP,0.42,0.24,0.13,0.27,0.71,0.76,0.20,Molecular 85,Int_Energy_1,Hotpoint2,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,,85,HSEner_NegCoop,Hotpoint2,0.55,0.36,0.13,0.27,0.63,0.64,0.18,Hotspot 86,Int_HS_Energy,Hotpoint2,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,,86,OPUS_PSP1,CP,0.74,0.55,0.13,0.27,0.49,0.45,0.16,Molecular 87,HS_PosCoop,Hotpoint2,0.16,0.19,-0.02,0.13,0.73,0.81,0.11,,87,AP_T1,AP,0.71,0.52,0.13,0.27,0.51,0.48,0.17,Molecular 88,HS_NegCoop,Hotpoint2,0.29,0.32,-0.02,0.17,0.63,0.68,0.12,,88,FX1_int_ helix dipole,PB,0.81,0.63,0.12,0.26,0.43,0.37,0.16,Molecular 89,MaxClusterSize,Hotpoint1,0.00,0.00,-0.02,0.00,0.87,1.00,0.00,,89,HS_NegCoop,KFC2b,0.39,0.23,0.12,0.26,0.72,0.77,0.20,Hotspot 90,RimHSEnergy,Hotpoint2,0.35,0.40,-0.03,0.17,0.57,0.60,0.11,,90,SuppHS,RFSpot_KFC2,0.16,0.07,0.12,0.20,0.84,0.93,0.26,Hotspot 91,SuppHSEnergy,Hotpoint1,0.10,0.13,-0.03,0.10,0.77,0.87,0.10,,91,CoreHSEnergy,KFC2b,0.29,0.16,0.11,0.24,0.77,0.84,0.21,Hotspot 92,HS_PosCoop,Hotpoint1,0.35,0.42,-0.05,0.17,0.55,0.58,0.11,,92,SuppHSEnergy,Hotpoint2,0.52,0.36,0.11,0.26,0.63,0.64,0.17,Hotspot 93,AVG_HS_PathLength,Hotpoint1,0.23,0.30,-0.05,0.14,0.64,0.70,0.10,,93,HSEner_NegCoop,KFC2b,0.29,0.16,0.11,0.24,0.77,0.84,0.20,Hotspot 94,No_Clusters,Hotpoint1,0.13,0.31,-0.14,0.08,0.61,0.69,0.06,,94,FX1_int_Electro,PB,0.39,0.24,0.11,0.25,0.71,0.76,0.19,Molecular 95,AVG_HS_PathLength,RFSpot,0.03,0.19,-0.14,0.03,0.71,0.81,0.02,,95,HS_NegCoop,Hotpoint1,0.23,0.12,0.11,0.22,0.80,0.88,0.22,Hotspot 96,AVG_HS_PathLength,KFC2b,0.19,0.40,-0.14,0.10,0.55,0.60,0.07,,96,RimHS,Hotpoint1,0.03,0.00,0.10,0.06,0.87,1.00,0.50,Hotspot ,,,,,,,,,,,97,MaxClusterSize,Hotpoint2,0.03,0.00,0.10,0.06,0.87,1.00,0.50,Hotspot ,,,,,,,,,,,98,HS_PosCoop,KFC2a,0.45,0.31,0.10,0.25,0.66,0.69,0.18,Hotspot ,,,,,,,,,,,99,CP_BFKV,CP,0.52,0.37,0.10,0.25,0.61,0.63,0.17,Molecular ,,,,,,,,,,,100,PY_fa_intra_rep,PB,0.81,0.67,0.10,0.25,0.39,0.33,0.15,Molecular ,,,,,,,,,,,101,SuppHS,Hotpoint2,0.29,0.18,0.09,0.23,0.75,0.82,0.19,Hotspot ,,,,,,,,,,,102,CP_TSC,CP,0.29,0.18,0.09,0.23,0.75,0.82,0.19,Molecular ,,,,,,,,,,,103,AP_DARS,AP,0.61,0.48,0.09,0.25,0.53,0.52,0.16,Molecular ,,,,,,,,,,,104,FX2_Electro,PB,0.35,0.24,0.09,0.24,0.71,0.76,0.18,Molecular ,,,,,,,,,,,105,CP_RMFCEN2,CP,0.48,0.36,0.09,0.25,0.62,0.64,0.16,Molecular ,,,,,,,,,,,106,HS_NegCoop,KFC2a,0.45,0.33,0.09,0.24,0.64,0.67,0.17,Hotspot ,,,,,,,,,,,107,CHARM_sasa,PB,0.52,0.39,0.09,0.25,0.60,0.61,0.16,Molecular ,,,,,,,,,,,108,RimHS,RFSpot_KFC2,0.06,0.02,0.08,0.11,0.86,0.98,0.29,Hotspot ,,,,,,,,,,,109,CP_MJ2,CP,0.42,0.31,0.08,0.24,0.66,0.69,0.17,Molecular ,,,,,,,,,,,110,CP_MJ3h,CP,0.58,0.46,0.08,0.24,0.55,0.54,0.16,Molecular ,,,,,,,,,,,111,HSEner_PosCoop,KFC2b,0.35,0.25,0.08,0.23,0.70,0.75,0.17,Hotspot ,,,,,,,,,,,112,NIP,CP,0.65,0.53,0.08,0.25,0.50,0.47,0.15,Molecular ,,,,,,,,,,,113,FX1_int_SideHbond,PB,0.71,0.60,0.08,0.24,0.44,0.40,0.15,Molecular ,,,,,,,,,,,114,PY_hbond_lr_bb,PB,0.97,0.90,0.08,0.24,0.21,0.10,0.14,Molecular ,,,,,,,,,,,115,PY_hbond_bb_sc,PB,0.65,0.54,0.07,0.24,0.49,0.46,0.15,Molecular ,,,,,,,,,,,116,CP_TD,CP,0.55,0.45,0.07,0.24,0.55,0.55,0.15,Molecular ,,,,,,,,,,,117,FX1_int_Energy_Ionisation,PB,0.94,0.87,0.07,0.24,0.23,0.13,0.14,Molecular ,,,,,,,,,,,118,AVG_HS_PathLength,RFSpot_KFC2,0.29,0.21,0.07,0.21,0.73,0.79,0.17,Hotspot ,,,,,,,,,,,119,CHARM_vdwaals,PB,0.90,0.83,0.07,0.24,0.26,0.17,0.14,Molecular ,,,,,,,,,,,120,CP_VD,CP,0.39,0.30,0.06,0.22,0.66,0.70,0.16,Molecular ,,,,,,,,,,,121,CP_MS,CP,0.35,0.27,0.06,0.22,0.68,0.73,0.16,Molecular ,,,,,,,,,,,122,SuppHS,KFC2b,0.23,0.16,0.06,0.19,0.76,0.84,0.17,Hotspot ,,,,,,,,,,,123,HSEner_PosCoop,KFC2a,0.39,0.31,0.06,0.22,0.65,0.69,0.15,Hotspot ,,,,,,,,,,,124,CP_BT,CP,0.45,0.38,0.05,0.22,0.60,0.62,0.15,Molecular ,,,,,,,,,,,125,CP_Qa,CP,0.61,0.55,0.04,0.23,0.47,0.45,0.14,Molecular ,,,,,,,,,,,126,CP_TEl,CP,0.52,0.46,0.04,0.22,0.54,0.54,0.14,Molecular ,,,,,,,,,,,127,FX2_SideHbond,PB,0.65,0.59,0.04,0.23,0.44,0.41,0.14,Molecular ,,,,,,,,,,,128,No_HS,RFSpot_KFC2,0.16,0.12,0.04,0.16,0.79,0.88,0.16,Hotspot ,,,,,,,,,,,129,FX2_ helix dipole,PB,0.65,0.59,0.04,0.23,0.44,0.41,0.14,Molecular ,,,,,,,,,,,130,HSEner_PosCoop,Hotpoint2,0.35,0.31,0.04,0.21,0.65,0.69,0.14,Hotspot ,,,,,,,,,,,131,CP_RMFCEN1,CP,0.48,0.43,0.03,0.22,0.56,0.57,0.14,Molecular ,,,,,,,,,,,132,CP_MJ2h,CP,0.39,0.34,0.03,0.21,0.62,0.66,0.14,Molecular ,,,,,,,,,,,133,No_Clusters,KFC2a,0.19,0.16,0.03,0.17,0.76,0.84,0.15,Hotspot ,,,,,,,,,,,134,AP_URS,AP,0.52,0.48,0.02,0.21,0.52,0.52,0.14,Molecular ,,,,,,,,,,,135,ACE19_COULomb,PB,0.48,0.45,0.02,0.21,0.54,0.55,0.14,Molecular ,,,,,,,,,,,136,FX2_Energy_Ionisation,PB,0.90,0.88,0.02,0.23,0.22,0.12,0.13,Molecular ,,,,,,,,,,,137,HS_PosCoop,KFC2b,0.45,0.42,0.02,0.21,0.56,0.58,0.13,Hotspot ,,,,,,,,,,,138,RimHSEnergy,Hotpoint1,0.03,0.02,0.02,0.05,0.86,0.98,0.17,Hotspot ,,,,,,,,,,,139,SuppHS,RFSpot,0.03,0.02,0.02,0.05,0.86,0.98,0.17,Hotspot ,,,,,,,,,,,140,SuppHS,Hotpoint1,0.10,0.08,0.01,0.12,0.81,0.92,0.14,Hotspot ,,,,,,,,,,,141,CoreHS,RFSpot_KFC2,0.19,0.18,0.01,0.16,0.74,0.82,0.14,Hotspot ,,,,,,,,,,,142,No_Clusters,RFSpot_KFC2,0.16,0.15,0.01,0.15,0.76,0.85,0.14,Hotspot ,,,,,,,,,,,143,CoreHSEnergy,Hotpoint2,0.45,0.44,0.01,0.20,0.55,0.56,0.13,Hotspot ,,,,,,,,,,,144,PY_hbond_sc,PB,0.45,0.45,0.00,0.20,0.54,0.55,0.13,Molecular ,,,,,,,,,,,145,MaxClusterSize,KFC2a,0.00,0.00,0.00,0.00,0.87,1.00,NaN,Hotspot ,,,,,,,,,,,146,MaxClusterSize,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,Hotspot ,,,,,,,,,,,147,RimHSEnergy,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,Hotspot ,,,,,,,,,,,148,RimHS,KFC2b,0.00,0.00,0.00,0.00,0.87,1.00,NaN,Hotspot ,,,,,,,,,,,149,MaxClusterSize,RFSpot_KFC2,0.00,0.00,0.00,0.00,0.87,1.00,NaN,Hotspot ,,,,,,,,,,,150,FX1_int_water bonds,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,151,FX1_int_loop_entropy,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,152,FX1_int_cis_bond,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,153,FX1_int_disulfide,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,154,FX1_int_partial covalent interactions,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,155,FX1_int_Entropy Complex,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,156,FX2_water bonds,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,157,FX2_loop_entropy,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,158,FX2_cis_bond,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,159,FX2_disulfide,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,160,FX2_partial covalent interactions,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,161,FX2_Entropy Complex,PB,1.00,1.00,0.00,0.23,0.13,0.00,0.13,Molecular ,,,,,,,,,,,162,CoreHS,KFC2a,0.16,0.16,0.00,0.14,0.75,0.84,0.13,Hotspot ,,,,,,,,,,,163,FX1_int_energy_torsion,PB,0.71,0.71,0.00,0.21,0.34,0.29,0.13,Molecular ,,,,,,,,,,,164,AVG_HS_PathLength,Hotpoint2,0.55,0.55,0.00,0.20,0.46,0.45,0.13,Hotspot ,,,,,,,,,,,165,PY_pro_close,PB,0.94,0.94,0.00,0.22,0.17,0.06,0.13,Molecular ,,,,,,,,,,,166,FX2_Entropy_mainc,PB,0.61,0.62,-0.01,0.21,0.41,0.38,0.13,Molecular ,,,,,,,,,,,167,SuppHSEnergy,RFSpot,0.03,0.04,-0.01,0.05,0.84,0.96,0.11,Hotspot ,,,,,,,,,,,168,HSEner_PosCoop,Hotpoint1,0.26,0.27,-0.01,0.16,0.67,0.73,0.12,Hotspot ,,,,,,,,,,,169,No_Clusters,KFC2b,0.19,0.21,-0.01,0.15,0.71,0.79,0.12,Hotspot ,,,,,,,,,,,170,ACE19_SOLVation,PB,0.52,0.54,-0.02,0.20,0.47,0.46,0.12,Molecular ,,,,,,,,,,,171,FX2_energy_torsion,PB,0.68,0.70,-0.02,0.21,0.35,0.30,0.12,Molecular ,,,,,,,,,,,172,CP_MJ1,CP,0.68,0.70,-0.02,0.21,0.35,0.30,0.12,Molecular ,,,,,,,,,,,173,Int_Energy_1,Hotpoint1,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,Hotspot ,,,,,,,,,,,174,Int_Energy_1,Hotpoint2,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,Hotspot ,,,,,,,,,,,175,Int_HS_Energy,Hotpoint2,0.29,0.31,-0.02,0.17,0.64,0.69,0.12,Hotspot ,,,,,,,,,,,176,HS_PosCoop,Hotpoint2,0.16,0.19,-0.02,0.13,0.73,0.81,0.11,Hotspot ,,,,,,,,,,,177,HS_NegCoop,Hotpoint2,0.29,0.32,-0.02,0.17,0.63,0.68,0.12,Hotspot ,,,,,,,,,,,178,MaxClusterSize,Hotpoint1,0.00,0.00,-0.02,0.00,0.87,1.00,0.00,Hotspot ,,,,,,,,,,,179,RimHSEnergy,Hotpoint2,0.35,0.40,-0.03,0.17,0.57,0.60,0.11,Hotspot ,,,,,,,,,,,180,SuppHSEnergy,Hotpoint1,0.10,0.13,-0.03,0.10,0.77,0.87,0.10,Hotspot ,,,,,,,,,,,181,FX1_int_Entropy_mainc,PB,0.58,0.64,-0.04,0.19,0.39,0.36,0.12,Molecular ,,,,,,,,,,,182,HS_PosCoop,Hotpoint1,0.35,0.42,-0.05,0.17,0.55,0.58,0.11,Hotspot ,,,,,,,,,,,183,AVG_HS_PathLength,Hotpoint1,0.23,0.30,-0.05,0.14,0.64,0.70,0.10,Hotspot ,,,,,,,,,,,184,CP_TEs,CP,0.35,0.50,-0.10,0.15,0.48,0.50,0.09,Molecular ,,,,,,,,,,,185,CHARM_total,PB,0.87,0.94,-0.10,0.21,0.16,0.06,0.12,Molecular ,,,,,,,,,,,186,AP_DOPE_HR,AP,0.61,0.76,-0.11,0.18,0.29,0.24,0.10,Molecular ,,,,,,,,,,,187,No_Clusters,Hotpoint1,0.13,0.31,-0.14,0.08,0.61,0.69,0.06,Hotspot ,,,,,,,,,,,188,AVG_HS_PathLength,RFSpot,0.03,0.19,-0.14,0.03,0.71,0.81,0.02,Hotspot ,,,,,,,,,,,189,OPUS_PSP3,CP,0.87,0.96,-0.14,0.21,0.14,0.04,0.12,Molecular ,,,,,,,,,,,190,FX2_Energy_vdwclash,PB,0.87,0.96,-0.14,0.21,0.14,0.04,0.12,Molecular ,,,,,,,,,,,191,AVG_HS_PathLength,KFC2b,0.19,0.40,-0.14,0.10,0.55,0.60,0.07,Hotspot ,,,,,,,,,,,192,FX1_int_Energy_vdwclash,PB,0.90,0.98,-0.16,0.21,0.13,0.02,0.12,Molecular ,,,,,,,,,,,193,PY_hbond_sr_bb,PB,0.81,0.94,-0.16,0.20,0.16,0.06,0.11,Molecular ,,,,,,,,,,,194,PY_fa_rep,PB,0.84,0.96,-0.17,0.20,0.14,0.04,0.11,Molecular ,,,,,,,,,,,195,FX1_int_backbone_vdwclash,PB,0.52,0.76,-0.18,0.15,0.28,0.24,0.09,Molecular ,,,,,,,,,,,196,FX2_backbone_vdwclash,PB,0.48,0.75,-0.19,0.15,0.28,0.25,0.09,Molecular ,,,,,,,,,,,197,CP_RO,CP,0.52,0.78,-0.21,0.15,0.25,0.22,0.09,Molecular ,,,,,,,,,,,198,FX2_Entropy_sidec,PB,0.45,0.74,-0.21,0.14,0.29,0.26,0.08,Molecular ,,,,,,,,,,,199,FX1_int_Entropy_sidec,PB,0.42,0.73,-0.23,0.13,0.29,0.27,0.08,Molecular ,,,,,,,,,,,200,CHARM_gb+sasa,PB,0.39,0.72,-0.24,0.12,0.29,0.28,0.07,Molecular ,,,,,,,,,,,201,CHARM_gb,PB,0.39,0.73,-0.25,0.12,0.28,0.27,0.07,Molecular ,,,,,,,,,,,202,ACE19_SASL,PB,0.42,0.79,-0.29,0.12,0.23,0.21,0.07,Molecular ,,,,,,,,,,,203,PY_fa_sol,PB,0.61,0.91,-0.30,0.16,0.16,0.09,0.09,Molecular ,,,,,,,,,,,204,FX2_Energy_SolvP,PB,0.61,0.93,-0.34,0.15,0.14,0.07,0.09,Molecular ,,,,,,,,,,,205,FX1_int_Energy_SolvP,PB,0.61,0.94,-0.37,0.15,0.13,0.06,0.09,Molecular ,,,,,,,,,,,206,ACE19_SELF,PB,0.52,0.93,-0.42,0.13,0.13,0.07,0.07,Molecular