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-17_1.PDB 4.40205 -5.79000 -1.05000 -4.04000 -9.44000 -0.46000 10.10000 -11.86000 2.24000 5.10000 4.22000 0.00000 0.00000 0.00000 0.11000 0.62000 0.00000 -0.58000 0.00000 -0.16000 0.00000 2.38000 64.00000 HSE1_1SEM-17_2.PDB 4.17474 -6.06000 -1.05000 -2.63000 -9.47000 -1.03000 10.25000 -11.82000 2.22000 5.13000 3.45000 0.00000 0.00000 0.00000 0.14000 0.64000 0.00000 -0.81000 0.00000 -0.44000 0.00000 2.38000 64.00000 HSE1_1SEM-17_3.PDB 4.25010 -5.26000 -1.08000 -3.00000 -9.75000 -0.88000 10.65000 -12.07000 2.41000 5.25000 4.06000 0.00000 0.00000 0.00000 0.11000 0.71000 0.00000 -0.67000 0.00000 -0.29000 0.00000 2.38000 64.00000 HSE1_1SEM-17_4.PDB 5.32708 -5.64000 -1.11000 -5.84000 -10.52000 -0.96000 12.81000 -12.68000 3.27000 6.74000 3.78000 0.00000 0.00000 0.00000 0.07000 0.68000 0.00000 -1.01000 0.00000 -0.19000 0.00000 2.38000 64.00000 HSE1_1SEM-17_5.PDB 4.59975 -4.52000 -0.59000 -3.12000 -9.54000 -0.64000 10.58000 -11.79000 2.15000 5.06000 4.08000 0.00000 0.00000 0.00000 0.17000 0.66000 0.00000 -0.69000 0.00000 -0.20000 0.00000 2.38000 64.00000 HSE1_1SEM-17_6.PDB 3.88055 -4.02000 -0.60000 -3.40000 -9.59000 -0.68000 10.78000 -11.81000 2.90000 4.90000 4.42000 0.00000 0.00000 0.00000 0.10000 0.60000 0.00000 -0.83000 0.00000 -0.21000 0.00000 2.38000 64.00000 HSE1_1SEM-17_7.PDB 4.04798 -5.83000 -1.02000 -4.12000 -9.80000 -0.81000 10.91000 -12.18000 3.07000 5.22000 3.47000 0.00000 0.00000 0.00000 0.12000 0.61000 0.00000 -0.69000 0.00000 -0.00000 0.00000 2.38000 64.00000 HSE1_1SEM-17_8.PDB 4.08098 -5.82000 -1.06000 -3.60000 -9.94000 -0.51000 10.69000 -12.52000 2.35000 5.39000 3.98000 0.00000 0.00000 0.00000 0.15000 0.70000 0.00000 -0.80000 0.00000 0.06000 0.00000 2.38000 64.00000 HSE1_1SEM-17_9.PDB 4.00392 -6.06000 -1.07000 -3.94000 -9.40000 -0.75000 10.26000 -11.75000 2.36000 4.86000 3.97000 0.00000 0.00000 0.00000 0.14000 0.57000 0.00000 -0.78000 0.00000 0.04000 0.00000 2.38000 64.00000 HSE1_1SEM-17_10.PDB 5.47218 -5.32000 -0.54000 -4.03000 -9.68000 -0.33000 10.48000 -12.40000 2.58000 5.15000 3.94000 0.00000 0.00000 0.00000 0.13000 0.57000 0.00000 -0.57000 0.00000 -0.04000 0.00000 2.38000 64.00000 HSE1_1SEM-17_11.PDB 3.73944 -5.05000 -0.59000 -3.43000 -9.95000 -0.36000 10.18000 -12.68000 3.03000 5.25000 4.02000 0.00000 0.00000 0.00000 0.10000 0.71000 0.00000 -0.82000 0.00000 0.18000 0.00000 2.38000 64.00000 HSE1_1SEM-17_12.PDB 3.84603 -5.49000 -0.57000 -3.97000 -9.98000 -0.34000 10.53000 -12.68000 2.22000 5.58000 4.47000 0.00000 0.00000 0.00000 0.08000 0.61000 0.00000 -1.02000 0.00000 0.19000 0.00000 2.38000 64.00000 HSE1_1SEM-17_13.PDB 4.19272 -5.53000 -0.49000 -3.42000 -9.22000 -0.89000 9.74000 -11.78000 2.13000 4.81000 4.49000 0.00000 0.00000 0.00000 0.13000 0.55000 0.00000 -0.65000 0.00000 -0.38000 0.00000 2.38000 64.00000 HSE1_1SEM-17_14.PDB 4.36686 -6.43000 -1.03000 -3.87000 -10.01000 -0.79000 11.11000 -12.48000 2.29000 4.87000 4.06000 0.00000 0.00000 0.00000 0.14000 0.60000 0.00000 -0.76000 0.00000 0.04000 0.00000 2.38000 64.00000 HSE1_1SEM-17_15.PDB 3.93988 -5.20000 -0.53000 -2.06000 -8.91000 -0.79000 9.13000 -11.66000 2.16000 4.43000 3.77000 0.00000 0.00000 0.00000 0.09000 0.63000 0.00000 -0.50000 0.00000 -0.33000 0.00000 2.38000 64.00000 HSE1_1SEM-17_16.PDB 3.99121 -4.86000 -1.05000 -3.43000 -9.85000 -0.61000 10.65000 -12.57000 3.45000 5.33000 3.99000 0.00000 0.00000 0.00000 0.08000 0.73000 0.00000 -0.58000 0.00000 -0.26000 0.00000 2.38000 64.00000 HSE1_1SEM-17_17.PDB 5.29377 -5.21000 -0.03000 -1.52000 -9.40000 -0.90000 9.62000 -12.28000 2.32000 4.53000 3.42000 0.00000 0.00000 0.00000 0.08000 0.44000 0.00000 -0.76000 0.00000 -0.29000 0.00000 2.38000 64.00000 HSE1_1SEM-17_18.PDB 6.20935 -5.09000 -1.06000 -3.62000 -10.22000 -0.52000 10.99000 -12.85000 3.55000 4.87000 4.30000 0.00000 0.00000 0.00000 0.08000 0.66000 0.00000 -0.81000 0.00000 0.21000 0.00000 2.38000 64.00000 HSE1_1SEM-17_19.PDB 4.07573 -5.83000 -1.09000 -4.28000 -9.88000 -0.73000 10.94000 -12.34000 2.93000 4.81000 4.12000 0.00000 0.00000 0.00000 0.16000 0.69000 0.00000 -0.58000 0.00000 0.11000 0.00000 2.38000 64.00000 HSE1_1SEM-17_20.PDB 4.10974 -5.49000 -0.52000 -3.57000 -9.43000 -0.94000 9.95000 -12.06000 2.09000 4.87000 4.77000 0.00000 0.00000 0.00000 0.12000 0.65000 0.00000 -0.45000 0.00000 -0.33000 0.00000 2.38000 64.00000 HSE1_1SEM-17_21.PDB 4.15969 -4.12000 -0.40000 -3.46000 -9.14000 -0.76000 9.58000 -11.80000 3.05000 4.76000 4.78000 0.00000 0.00000 0.00000 0.08000 0.64000 0.00000 -0.51000 0.00000 -0.31000 0.00000 2.38000 64.00000 HSE1_1SEM-17_22.PDB 4.20240 -3.66000 -0.58000 -3.43000 -9.68000 -0.43000 10.68000 -12.18000 3.57000 4.69000 4.15000 0.00000 0.00000 0.00000 0.19000 0.67000 0.00000 -0.81000 0.00000 0.17000 0.00000 2.38000 64.00000 HSE1_1SEM-17_23.PDB 4.76740 -4.40000 -0.55000 -2.33000 -9.34000 -0.42000 9.94000 -11.82000 2.34000 4.47000 3.82000 0.00000 0.00000 0.00000 0.07000 0.60000 0.00000 -0.74000 0.00000 0.16000 0.00000 2.38000 64.00000 HSE1_1SEM-17_24.PDB 4.40625 -4.29000 -0.03000 -2.84000 -9.25000 -0.68000 9.72000 -11.88000 2.02000 4.72000 4.45000 0.00000 0.00000 0.00000 0.14000 0.47000 0.00000 -0.41000 0.00000 -0.25000 0.00000 2.38000 64.00000 HSE1_1SEM-17_25.PDB 3.70213 -5.92000 -0.56000 -3.36000 -9.59000 -0.69000 9.86000 -12.50000 2.42000 4.72000 4.50000 0.00000 0.00000 0.00000 0.13000 0.57000 0.00000 -0.91000 0.00000 0.06000 0.00000 2.38000 64.00000 HSE1_1SEM-17_26.PDB 3.75876 -5.33000 -0.55000 -3.08000 -9.61000 -0.64000 9.73000 -12.77000 2.41000 5.40000 4.46000 0.00000 0.00000 0.00000 0.12000 0.71000 0.00000 -0.51000 0.00000 -0.31000 0.00000 2.38000 64.00000 HSE1_1SEM-17_27.PDB 4.20495 -4.84000 -1.09000 -3.24000 -9.63000 -0.36000 10.46000 -12.00000 2.39000 5.05000 4.39000 0.00000 0.00000 0.00000 0.16000 0.62000 0.00000 -0.79000 0.00000 -0.18000 0.00000 2.38000 64.00000 HSE1_1SEM-17_28.PDB 5.53862 -6.20000 -0.04000 -3.32000 -9.56000 -0.55000 9.33000 -12.73000 2.45000 4.86000 4.08000 0.00000 0.00000 0.00000 0.15000 0.48000 0.00000 -0.83000 0.00000 -0.05000 0.00000 2.38000 64.00000 HSE1_1SEM-17_29.PDB 3.88991 -6.08000 -0.53000 -3.27000 -9.49000 -0.46000 9.33000 -12.52000 2.51000 4.59000 4.46000 0.00000 0.00000 0.00000 0.13000 0.49000 0.00000 -0.95000 0.00000 0.11000 0.00000 2.38000 64.00000 HSE1_1SEM-17_30.PDB 3.97259 -4.75000 -1.04000 -3.20000 -9.31000 -0.24000 10.05000 -11.63000 2.06000 5.11000 4.02000 0.00000 0.00000 0.00000 0.11000 0.68000 0.00000 -0.57000 0.00000 -0.11000 0.00000 2.38000 64.00000