name Intraclash total energy Backbone Hbond Sidechain Hbond Van der Waals Electrostatics Solvation Polar Solvation Hydrophobic Van de Waals clashes entropy side chain entropy main chain sloop_entropy mloop_entropy cis_bond torsional clash backbone clash helix dipole water bridge disulfide electrostatic Kon partial covalent bonds HSE1_1SEM-18_1.PDB 6.21550 -4.20000 -0.88000 -3.31000 -9.80000 -0.73000 9.38000 -12.97000 3.97000 6.07000 4.69000 0.00000 0.00000 0.00000 0.50000 1.02000 0.00000 -0.56000 0.00000 -0.56000 0.00000 2.38000 65.00000 HSE1_1SEM-18_2.PDB 4.46370 -3.49000 -0.86000 -3.21000 -9.89000 -0.64000 9.46000 -13.07000 4.94000 6.04000 4.25000 0.00000 0.00000 0.00000 0.45000 0.86000 0.00000 -0.43000 0.00000 -0.52000 0.00000 2.38000 65.00000 HSE1_1SEM-18_3.PDB 6.21653 -3.77000 -0.87000 -2.49000 -9.83000 -0.33000 9.26000 -13.04000 3.72000 5.77000 4.56000 0.00000 0.00000 0.00000 0.22000 0.99000 0.00000 -0.50000 0.00000 -0.23000 0.00000 2.38000 65.00000 HSE1_1SEM-18_4.PDB 7.04334 -4.71000 -1.68000 -5.68000 -9.86000 -0.94000 10.65000 -12.37000 4.59000 7.46000 4.65000 0.00000 0.00000 0.00000 0.20000 0.85000 0.00000 -1.12000 0.00000 -0.60000 0.00000 2.38000 65.00000 HSE1_1SEM-18_5.PDB 6.28075 -1.31000 -0.02000 -2.53000 -9.78000 -0.56000 9.50000 -13.13000 5.96000 5.41000 4.24000 0.00000 0.00000 0.00000 0.33000 0.93000 0.00000 -0.31000 0.00000 -0.42000 0.00000 2.38000 65.00000 HSE1_1SEM-18_6.PDB 3.89900 -3.30000 -0.89000 -2.48000 -10.06000 -0.31000 9.37000 -13.48000 4.75000 5.88000 4.51000 0.00000 0.00000 0.00000 0.45000 0.84000 0.00000 -0.82000 0.00000 -0.23000 0.00000 2.38000 65.00000 HSE1_1SEM-18_7.PDB 5.40572 -6.64000 -0.84000 -3.39000 -9.74000 -0.72000 8.93000 -13.31000 3.42000 6.05000 4.25000 0.00000 0.00000 0.00000 0.16000 0.95000 0.00000 -0.91000 0.00000 -0.55000 0.00000 2.38000 65.00000 HSE1_1SEM-18_8.PDB 6.29402 -3.92000 -0.87000 -4.99000 -9.50000 -0.46000 9.25000 -12.43000 3.91000 6.71000 4.93000 0.00000 0.00000 0.00000 0.43000 0.87000 0.00000 -0.66000 0.00000 -0.23000 0.00000 2.38000 65.00000 HSE1_1SEM-18_9.PDB 4.24888 -2.45000 -0.89000 -3.19000 -9.30000 -1.01000 8.69000 -12.55000 6.45000 6.07000 4.46000 0.00000 0.00000 0.00000 0.27000 1.00000 0.00000 -0.54000 0.00000 -0.91000 0.00000 2.38000 65.00000 HSE1_1SEM-18_10.PDB 3.66723 -5.47000 -0.84000 -3.25000 -10.11000 -0.71000 9.56000 -13.75000 4.09000 6.45000 4.28000 0.00000 0.00000 0.00000 0.17000 0.89000 0.00000 -0.81000 0.00000 -0.56000 0.00000 2.38000 65.00000 HSE1_1SEM-18_11.PDB 3.71055 -3.45000 -0.51000 -2.99000 -10.30000 -0.57000 10.34000 -13.72000 4.51000 6.18000 4.62000 0.00000 0.00000 0.00000 0.19000 0.80000 0.00000 -0.78000 0.00000 -0.41000 0.00000 2.38000 65.00000 HSE1_1SEM-18_12.PDB 3.23444 -3.49000 -0.83000 -2.97000 -9.27000 -1.05000 8.53000 -12.52000 5.12000 6.20000 4.19000 0.00000 0.00000 0.00000 0.54000 0.86000 0.00000 -0.44000 0.00000 -0.98000 0.00000 2.38000 65.00000 HSE1_1SEM-18_13.PDB 7.05872 -3.80000 -1.69000 -3.60000 -10.04000 -1.94000 10.25000 -12.98000 5.33000 7.89000 4.79000 0.00000 0.00000 0.00000 0.64000 0.93000 0.00000 -0.86000 0.00000 -1.60000 0.00000 2.38000 65.00000 HSE1_1SEM-18_14.PDB 6.06916 -2.88000 -0.84000 -4.19000 -8.39000 0.01000 7.92000 -11.13000 3.78000 5.68000 4.31000 0.00000 0.00000 0.00000 0.29000 0.97000 0.00000 -0.47000 0.00000 0.15000 0.00000 2.38000 65.00000 HSE1_1SEM-18_15.PDB 5.24707 -1.04000 -0.49000 -1.24000 -9.87000 -0.37000 9.52000 -13.14000 5.69000 5.11000 4.05000 0.00000 0.00000 0.00000 0.60000 0.88000 0.00000 -0.59000 0.00000 -0.33000 0.00000 2.38000 65.00000 HSE1_1SEM-18_16.PDB 5.02986 -1.91000 -0.85000 -1.51000 -9.45000 -0.17000 8.23000 -12.98000 5.53000 5.36000 3.92000 0.00000 0.00000 0.00000 0.60000 0.89000 0.00000 -0.38000 0.00000 -0.20000 0.00000 2.38000 65.00000 HSE1_1SEM-18_17.PDB 5.99133 -1.92000 -0.89000 -1.51000 -8.93000 -0.48000 7.92000 -12.14000 5.32000 5.38000 4.00000 0.00000 0.00000 0.00000 0.58000 0.91000 0.00000 -0.59000 0.00000 -0.57000 0.00000 2.38000 65.00000 HSE1_1SEM-18_18.PDB 3.21670 -4.59000 -2.41000 -4.55000 -10.60000 -2.20000 11.42000 -13.33000 6.17000 7.85000 4.51000 0.00000 0.00000 0.00000 0.71000 1.00000 0.00000 -0.50000 0.00000 -1.66000 0.00000 2.38000 65.00000 HSE1_1SEM-18_19.PDB 4.19292 -2.41000 -1.73000 -2.87000 -9.71000 -0.54000 10.01000 -12.31000 5.76000 5.67000 4.23000 0.00000 0.00000 0.00000 0.25000 0.85000 0.00000 -0.91000 0.00000 -0.26000 0.00000 2.38000 65.00000 HSE1_1SEM-18_20.PDB 5.08792 -1.52000 -0.49000 -4.06000 -8.90000 -0.22000 8.88000 -11.77000 4.90000 5.87000 4.49000 0.00000 0.00000 0.00000 0.63000 1.02000 0.00000 -0.75000 0.00000 -0.08000 0.00000 2.38000 65.00000 HSE1_1SEM-18_21.PDB 6.50118 -2.77000 -0.88000 -1.66000 -9.73000 -1.10000 9.94000 -12.56000 4.29000 5.55000 4.64000 0.00000 0.00000 0.00000 0.45000 1.11000 0.00000 -0.68000 0.00000 -1.01000 0.00000 2.38000 65.00000 HSE1_1SEM-18_22.PDB 5.35361 -3.46000 -0.84000 -4.22000 -8.38000 -0.36000 7.55000 -11.43000 4.43000 6.08000 3.90000 0.00000 0.00000 0.00000 0.58000 0.94000 0.00000 -0.55000 0.00000 -0.23000 0.00000 2.38000 65.00000 HSE1_1SEM-18_23.PDB 3.68868 -1.04000 -0.05000 -1.58000 -9.47000 -0.15000 8.70000 -12.75000 5.56000 4.48000 4.21000 0.00000 0.00000 0.00000 0.43000 0.84000 0.00000 -0.35000 0.00000 -0.08000 0.00000 2.38000 65.00000 HSE1_1SEM-18_24.PDB 5.52450 -4.07000 -0.45000 -2.90000 -10.07000 -0.57000 9.75000 -13.64000 4.55000 5.72000 4.39000 0.00000 0.00000 0.00000 0.38000 0.93000 0.00000 -0.82000 0.00000 -0.43000 0.00000 2.38000 65.00000 HSE1_1SEM-18_25.PDB 4.77716 -4.36000 -0.85000 -2.50000 -9.87000 -0.26000 8.78000 -13.53000 4.72000 5.77000 4.10000 0.00000 0.00000 0.00000 0.17000 0.76000 0.00000 -0.69000 0.00000 -0.20000 0.00000 2.38000 65.00000 HSE1_1SEM-18_26.PDB 5.95504 -3.99000 -1.72000 -3.99000 -10.22000 -0.76000 10.29000 -13.21000 4.68000 7.32000 4.61000 0.00000 0.00000 0.00000 0.76000 1.01000 0.00000 -1.14000 0.00000 -0.61000 0.00000 2.38000 65.00000 HSE1_1SEM-18_27.PDB 7.52735 -5.49000 -1.78000 -6.30000 -9.37000 -0.97000 9.71000 -12.01000 3.59000 7.67000 4.97000 0.00000 0.00000 0.00000 0.45000 0.93000 0.00000 -0.72000 0.00000 -0.73000 0.00000 2.38000 65.00000 HSE1_1SEM-18_28.PDB 3.06786 -0.85000 -0.01000 -3.45000 -8.47000 -0.16000 8.23000 -11.32000 5.29000 5.55000 3.97000 0.00000 0.00000 0.00000 0.67000 0.79000 0.00000 -1.12000 0.00000 -0.04000 0.00000 2.38000 65.00000 HSE1_1SEM-18_29.PDB 6.20874 -3.96000 -0.58000 -2.31000 -9.54000 -1.22000 9.41000 -12.78000 4.30000 5.81000 3.99000 0.00000 0.00000 0.00000 0.75000 0.92000 0.00000 -0.69000 0.00000 -1.11000 0.00000 2.38000 65.00000 HSE1_1SEM-18_30.PDB 3.73350 -4.90000 -0.88000 -4.84000 -9.20000 -0.45000 8.44000 -12.40000 4.07000 6.38000 4.27000 0.00000 0.00000 0.00000 0.43000 0.87000 0.00000 -0.46000 0.00000 -0.25000 0.00000 2.38000 65.00000