| Project | RUN | System | Guest | Microstate | Person | dG1 (kT) | dG1 sigma (kT) | dG2 (kT) | dG2 sigma (kT) | dG3 (kT) | dG3 sigma (kT) | dG_binding (RT) | dG_binding sigma (RT) | log10Kd | log10Kd sigma | L WL-increment | ns of L simulation | RL WL-increment | ns of RL simulation | total ns of L simulation | total ns of RL simulation | total ns of L simulation included | total ns of RL simulation included |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| [18433, 18434] | 1 | RL_8 | G1 | 1 | Matt | 6.42 | 0.0 | -28.3 | 1.07 | 22.57 | 0.61 | 0.69 | 1.24 | 0.30 | 0.54 | 0.0075 | 217.815 | 0.015 | 346.005 | 9903.65 | 17002.15 | 9373.55 | 16262.15 |
| [18433, 18434] | 2 | RL_8 | G1 | 2 | Matt | 6.42 | 0.0 | -24.59 | 0.62 | 14.8 | 0.66 | -3.37 | 0.90 | -1.47 | 0.39 | 0.0083 | 240.07 | 0.0154 | 336.97 | 10122.7 | 16201.85 | 7572.0 | 12130.9 |
| [18433, 18434] | 3 | RL_8 | G2 | 1 | Jason | 6.42 | 0.0 | -88.38 | 0.17 | 55.97 | 0.48 | -26.00 | 0.51 | -11.29 | 0.22 | 0.0009 | 200.09 | 0.0107 | 332.035 | 9964.4 | 16601.7 | 9964.4 | 16601.7 |
| [18433, 18434] | 4 | RL_8 | G3 | 1 | Tim | 6.42 | 0.0 | 15.29 | 0.05 | -40.92 | 0.31 | -19.22 | 0.31 | -8.35 | 0.13 | 0.0001 | 202.78 | 0.0103 | 351.265 | 10099.05 | 17272.05 | 9866.65 | 17212.05 |
| [18433, 18434] | 5 | RL_8 | G3 | 2 | Tim | 6.42 | 0.0 | 6.29 | 0.04 | -28.03 | 0.22 | -15.33 | 0.23 | -6.66 | 0.10 | 0.0000 | 203.155 | 0.0055 | 346.645 | 10127.85 | 17332.3 | 10127.85 | 17332.3 |
| [18433, 18434] | 6 | RL_8 | G3 | 3 | Tim | 6.42 | 0.0 | 15.23 | 0.05 | -40.78 | 0.42 | -19.13 | 0.42 | -8.31 | 0.18 | 0.0003 | 215.64 | 0.0094 | 352.44 | 10721.15 | 17622.05 | 10721.15 | 17622.05 |
| [18433, 18434] | 7 | RL_8 | G3 | 4 | Tim | 6.42 | 0.0 | 6.14 | 0.03 | -27.88 | 0.49 | -15.32 | 0.49 | -6.66 | 0.21 | 0.0001 | 195.55 | 0.0057 | 356.83 | 9756.0 | 17841.6 | 9756.0 | 17841.6 |
| [18433, 18434] | 8 | RL_8 | G4 | 1 | Julie | 6.42 | 0.0 | 209.2 | 0.04 | -234.43 | 0.43 | -18.81 | 0.43 | -8.17 | 0.19 | 0.0001 | 225.71 | 0.0104 | 347.785 | 11070.05 | 17231.4 | 10809.25 | 17041.4 |
| [18433, 18434] | 9 | RL_8 | G4 | 2 | Julie | 6.42 | 0.0 | 88.8 | 0.05 | -112.58 | 0.38 | -17.36 | 0.38 | -7.54 | 0.17 | 0.0001 | 206.23 | 0.0043 | 358.46 | 10248.75 | 17922.95 | 10248.75 | 17922.95 |
| [18433, 18434] | 10 | RL_8 | G5 | 1 | Jason | 6.42 | 0.0 | -204.98 | 0.08 | 187.99 | 0.50 | -10.58 | 0.50 | -4.59 | 0.22 | 0.0013 | 180.435 | 0.0167 | 342.21 | 8821.3 | 15651.6 | 5660.9 | 10950.7 |
| [18433, 18434] | 11 | RL_8 | G6 | 1 | Paige | 6.42 | 0.0 | -14.86 | 1.01 | -6.72 | 0.50 | -15.16 | 1.12 | -6.58 | 0.49 | 0.0052 | 222.17 | 0.0165 | 346.43 | 10205.05 | 15970.85 | 8433.75 | 13510.75 |
| [18433, 18434] | 12 | RL_8 | G6 | 2 | Paige | 6.42 | 0.0 | -24.55 | 0.53 | 6.43 | 0.61 | -11.71 | 0.81 | -5.09 | 0.35 | 0.0058 | 207.1 | 0.0129 | 358.57 | 10002.9 | 17621.45 | 9712.55 | 17211.45 |
| [18433, 18434] | 13 | RL_8 | G7 | 1 | Steven | 6.42 | 0.0 | -3.63 | 0.04 | -15.39 | 0.28 | -12.61 | 0.28 | -5.48 | 0.12 | 0.0001 | 195.13 | 0.0038 | 352.235 | 9727.6 | 17611.7 | 9727.6 | 17611.7 |
| [18433, 18434] | 14 | RL_8 | G7 | 2 | Steven | 6.42 | 0.0 | 8.37 | 0.20 | -30.38 | 0.32 | -15.59 | 0.37 | -6.77 | 0.16 | 0.0003 | 203.75 | 0.009 | 330.04 | 9957.65 | 16501.95 | 9957.65 | 16501.95 |
| [18433, 18434] | 15 | RL_8 | G9 | 1 | Rob | 6.42 | 0.0 | -121.89 | 0.06 | 99.82 | 0.41 | -15.65 | 0.41 | -6.80 | 0.18 | 0.0003 | 200.04 | 0.0102 | 336.7 | 9601.95 | 16541.65 | 9211.95 | 16161.65 |
| [18433, 18434] | 16 | RL_8 | G9 | 2 | Rob | 6.42 | 0.0 | -77.88 | 0.05 | 58.34 | 0.42 | -13.13 | 0.42 | -5.70 | 0.18 | 0.0002 | 183.76 | 0.0067 | 344.435 | 9128.05 | 17221.85 | 9128.05 | 17221.85 |
| [18433, 18434] | 17 | RL_8 | G10 | 1 | Tim | 6.42 | 0.0 | -24.24 | 0.08 | -1.05 | 0.34 | -18.88 | 0.35 | -8.20 | 0.15 | 0.0008 | 194.265 | 0.0101 | 311.915 | 9693.35 | 15151.85 | 9373.35 | 14971.85 |
| [18433, 18434] | 18 | RL_8 | G11 | 1 | Julie | 6.42 | 0.0 | 83.79 | 0.05 | -104.27 | 0.23 | -14.07 | 0.24 | -6.11 | 0.10 | 0.0002 | 208.555 | 0.0089 | 353.775 | 10204.9 | 17281.3 | 9824.4 | 16981.3 |
| [18433, 18434] | 19 | RL_8 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.03 | -48.99 | 0.21 | -11.86 | 0.21 | -5.15 | 0.09 | 0.0000 | 195.835 | 0.0042 | 344.655 | 9582.9 | 17232.85 | 9582.9 | 17232.85 |
| [18433, 18434] | 20 | RL_8 | G12 | 1 | Paige | 6.42 | 0.0 | -36.64 | 0.12 | 5.7 | 0.57 | -24.52 | 0.58 | -10.65 | 0.25 | 0.0013 | 187.415 | 0.0111 | 318.43 | 9153.4 | 15921.55 | 9153.4 | 15921.55 |
| [18433, 18434] | 21 | RL_8 | G12 | 2 | Paige | 6.42 | 0.0 | -37.46 | 0.09 | 4.94 | 0.56 | -26.10 | 0.56 | -11.34 | 0.24 | 0.001 | 201.87 | 0.0117 | 310.025 | 9963.4 | 15501.2 | 9963.4 | 15501.2 |
| [18433, 18434] | 22 | RL_8 | G13 | 1 | Steven | 6.42 | 0.0 | 45.03 | 0.07 | -68.52 | 0.32 | -17.07 | 0.33 | -7.41 | 0.14 | 0.0006 | 201.165 | 0.0081 | 345.47 | 10008.25 | 17273.55 | 10008.25 | 17273.55 |
| [18433, 18434] | 23 | RL_10 | G1 | 1 | Matt | 6.42 | 0.0 | -28.3 | 1.07 | 25.51 | 0.55 | 3.63 | 1.21 | 1.58 | 0.52 | 0.0075 | 217.815 | 0.0184 | 351.295 | 9913.65 | 16461.45 | 6452.55 | 11241.45 |
| [18433, 18434] | 24 | RL_10 | G1 | 2 | Matt | 6.42 | 0.0 | -24.59 | 0.62 | 17.62 | 0.91 | -0.55 | 1.10 | -0.24 | 0.48 | 0.0083 | 240.07 | 0.0184 | 391.375 | 10152.7 | 16332.3 | 1710.3 | 3131.0 |
| [18433, 18434] | 25 | RL_10 | G2 | 1 | Jason | 6.42 | 0.0 | -88.38 | 0.17 | 59.45 | 0.55 | -22.51 | 0.57 | -9.78 | 0.25 | 0.0009 | 200.09 | 0.0152 | 327.88 | 9984.4 | 15781.15 | 8364.05 | 13770.95 |
| [18433, 18434] | 26 | RL_10 | G3 | 1 | Tim | 6.42 | 0.0 | 15.29 | 0.05 | -38.82 | 0.66 | -17.11 | 0.66 | -7.43 | 0.29 | 0.0001 | 202.78 | 0.0148 | 365.84 | 10109.05 | 17251.2 | 8577.8 | 15731.2 |
| [18433, 18434] | 27 | RL_10 | G3 | 2 | Tim | 6.42 | 0.0 | 6.29 | 0.04 | -25.41 | 0.48 | -12.71 | 0.48 | -5.52 | 0.21 | 0.0000 | 203.155 | 0.0104 | 341.23 | 10147.85 | 17061.6 | 10147.85 | 17061.6 |
| [18433, 18434] | 28 | RL_10 | G3 | 3 | Tim | 6.42 | 0.0 | 15.23 | 0.05 | -38.83 | 0.57 | -17.19 | 0.57 | -7.46 | 0.25 | 0.0003 | 215.64 | 0.0146 | 352.15 | 10758.6 | 17011.05 | 9951.65 | 16551.05 |
| [18433, 18434] | 29 | RL_10 | G3 | 4 | Tim | 6.42 | 0.0 | 6.14 | 0.03 | -25.46 | 0.42 | -12.90 | 0.42 | -5.60 | 0.18 | 0.0001 | 195.55 | 0.0102 | 347.005 | 9767.6 | 17183.25 | 9525.4 | 17003.25 |
| [18433, 18434] | 30 | RL_10 | G4 | 1 | Julie | 6.42 | 0.0 | 209.2 | 0.04 | -234.64 | 1.65 | -19.02 | 1.65 | -8.26 | 0.72 | 0.0001 | 225.71 | 0.0140 | 351.385 | 11090.05 | 16802.5 | 9909.7 | 15812.4 |
| [18433, 18434] | 31 | RL_10 | G4 | 2 | Julie | 6.42 | 0.0 | 88.8 | 0.05 | -103.09 | 1.45 | -7.87 | 1.45 | -3.42 | 0.63 | 0.0001 | 206.23 | 0.0064 | 337.825 | 10284.85 | 16891.15 | 10284.85 | 16891.15 |
| [18433, 18434] | 32 | RL_10 | G5 | 1 | Jason | 6.42 | 0.0 | -204.98 | 0.08 | 193.82 | 0.66 | -4.74 | 0.67 | -2.06 | 0.29 | 0.0013 | 180.435 | 0.0193 | 404.285 | 8831.3 | 16651.2 | 1210.15 | 2830.0 |
| [18433, 18434] | 33 | RL_10 | G6 | 1 | Paige | 6.42 | 0.0 | -14.86 | 1.01 | -5.12 | 0.55 | -13.56 | 1.15 | -5.89 | 0.50 | 0.0052 | 222.17 | 0.0182 | 385.54 | 10205.05 | 16622.6 | 4272.1 | 7710.8 |
| [18433, 18434] | 34 | RL_10 | G6 | 2 | Paige | 6.42 | 0.0 | -24.55 | 0.53 | 8.86 | 0.72 | -9.28 | 0.89 | -4.03 | 0.39 | 0.0058 | 207.1 | 0.0161 | 365.145 | 10032.9 | 17531.0 | 8122.3 | 14971.0 |
| [18433, 18434] | 35 | RL_10 | G7 | 1 | Steven | 6.42 | 0.0 | -3.63 | 0.04 | -12.72 | 0.60 | -9.93 | 0.60 | -4.31 | 0.26 | 0.0001 | 195.13 | 0.0101 | 341.695 | 9742.05 | 16883.1 | 9537.8 | 16743.1 |
| [18433, 18434] | 36 | RL_10 | G7 | 2 | Steven | 6.42 | 0.0 | 8.37 | 0.20 | -28.87 | 0.48 | -14.08 | 0.52 | -6.12 | 0.23 | 0.0003 | 203.75 | 0.0135 | 363.035 | 9977.65 | 17163.8 | 8781.65 | 15973.55 |
| [18433, 18434] | 37 | RL_10 | G9 | 1 | Rob | 6.42 | 0.0 | -121.89 | 0.06 | 101.71 | 0.80 | -13.76 | 0.81 | -5.98 | 0.35 | 0.0003 | 200.04 | 0.0158 | 332.01 | 9641.95 | 15562.4 | 7751.25 | 13612.4 |
| [18433, 18434] | 38 | RL_10 | G9 | 2 | Rob | 6.42 | 0.0 | -77.88 | 0.05 | 60.85 | 0.65 | -10.62 | 0.65 | -4.61 | 0.28 | 0.0002 | 183.76 | 0.0108 | 339.83 | 9148.05 | 16811.65 | 8977.95 | 16651.65 |
| [18433, 18434] | 39 | RL_10 | G10 | 1 | Tim | 6.42 | 0.0 | -24.24 | 0.08 | 2.06 | 0.66 | -15.76 | 0.67 | -6.85 | 0.29 | 0.0008 | 194.265 | 0.0143 | 336.35 | 9713.35 | 16612.05 | 8883.1 | 15472.05 |
| [18433, 18434] | 40 | RL_10 | G11 | 1 | Julie | 6.42 | 0.0 | 83.79 | 0.05 | -102.26 | 0.43 | -12.05 | 0.43 | -5.24 | 0.19 | 0.0002 | 208.555 | 0.0152 | 333.5 | 10204.9 | 16561.05 | 9325.7 | 15341.05 |
| [18433, 18434] | 41 | RL_10 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.03 | -46.75 | 0.49 | -9.61 | 0.49 | -4.17 | 0.21 | 0.0000 | 195.835 | 0.0088 | 361.65 | 9602.25 | 18082.4 | 9602.25 | 18082.4 |
| [18433, 18434] | 42 | RL_10 | G12 | 1 | Paige | 6.42 | 0.0 | -36.64 | 0.12 | 8.35 | 0.62 | -21.87 | 0.64 | -9.50 | 0.28 | 0.0013 | 187.415 | 0.0151 | 333.375 | 9183.4 | 16462.0 | 8753.3 | 16002.0 |
| [18433, 18434] | 43 | RL_10 | G12 | 2 | Paige | 6.42 | 0.0 | -37.46 | 0.09 | 8.01 | 0.89 | -23.03 | 0.89 | -10.00 | 0.39 | 0.001 | 201.87 | 0.0151 | 325.49 | 10063.5 | 15821.6 | 8783.15 | 14321.5 |
| [18433, 18434] | 44 | RL_10 | G13 | 1 | Steven | 6.42 | 0.0 | 45.03 | 0.07 | -65.75 | 0.62 | -14.30 | 0.62 | -6.21 | 0.27 | 0.0006 | 201.165 | 0.0144 | 345.25 | 10028.25 | 16421.4 | 9198.25 | 15881.4 |
| [18433, 18434] | 45 | RL_12 | G1 | 1 | Matt | 6.42 | 0.0 | -28.3 | 1.07 | 25.42 | 0.58 | 3.54 | 1.22 | 1.54 | 0.53 | 0.0075 | 217.815 | 0.0165 | 367.435 | 9973.65 | 16750.8 | 6232.6 | 11390.55 |
| [18433, 18434] | 46 | RL_12 | G1 | 2 | Matt | 6.42 | 0.0 | -24.59 | 0.62 | 15.87 | 0.50 | -2.31 | 0.80 | -1.00 | 0.35 | 0.0083 | 240.07 | 0.0183 | 354.12 | 10192.7 | 15992.05 | 4821.95 | 7790.6 |
| [18433, 18434] | 47 | RL_12 | G2 | 1 | Jason | 6.42 | 0.0 | -88.38 | 0.17 | 59.08 | 0.50 | -22.88 | 0.53 | -9.94 | 0.23 | 0.0009 | 200.09 | 0.0156 | 333.955 | 10004.4 | 15972.25 | 9274.4 | 15361.95 |
| [18433, 18434] | 48 | RL_12 | G3 | 1 | Tim | 6.42 | 0.0 | 15.29 | 0.05 | -41.44 | 0.59 | -19.73 | 0.59 | -8.57 | 0.26 | 0.0001 | 202.78 | 0.0144 | 355.14 | 10139.05 | 17131.4 | 8990.65 | 15981.4 |
| [18433, 18434] | 49 | RL_12 | G3 | 2 | Tim | 6.42 | 0.0 | 6.29 | 0.04 | -27.58 | 0.41 | -14.88 | 0.41 | -6.46 | 0.18 | 0.0000 | 203.155 | 0.0082 | 358.635 | 10157.85 | 17931.65 | 10157.85 | 17931.65 |
| [18433, 18434] | 50 | RL_12 | G3 | 3 | Tim | 6.42 | 0.0 | 15.23 | 0.05 | -41.36 | 0.44 | -19.71 | 0.44 | -8.56 | 0.19 | 0.0003 | 215.64 | 0.015 | 350.695 | 10782.0 | 16921.3 | 9790.6 | 15781.2 |
| [18433, 18434] | 51 | RL_12 | G3 | 4 | Tim | 6.42 | 0.0 | 6.14 | 0.03 | -27.45 | 0.39 | -14.89 | 0.39 | -6.47 | 0.17 | 0.0001 | 195.55 | 0.008 | 359.225 | 9777.6 | 17482.7 | 9358.95 | 17242.7 |
| [18433, 18434] | 52 | RL_12 | G4 | 1 | Julie | 6.42 | 0.0 | 209.2 | 0.04 | -233.78 | 2.57 | -18.16 | 2.57 | -7.89 | 1.12 | 0.0001 | 225.71 | 0.0155 | 372.075 | 11100.05 | 18011.2 | 9912.0 | 16371.2 |
| [18433, 18434] | 53 | RL_12 | G4 | 2 | Julie | 6.42 | 0.0 | 88.8 | 0.05 | -100.87 | 2.37 | -5.66 | 2.37 | -2.46 | 1.03 | 0.0001 | 206.23 | 0.0077 | 356.24 | 10311.6 | 17812.05 | 10311.6 | 17812.05 |
| [18433, 18434] | 54 | RL_12 | G5 | 1 | Jason | 6.42 | 0.0 | -204.98 | 0.08 | 193.16 | 0.92 | -5.41 | 0.92 | -2.35 | 0.40 | 0.0013 | 180.435 | 0.0179 | 399.275 | 8851.3 | 15852.55 | 2470.05 | 5190.6 |
| [18433, 18434] | 55 | RL_12 | G6 | 1 | Paige | 6.42 | 0.0 | -14.86 | 1.01 | -7.24 | 0.58 | -15.68 | 1.16 | -6.81 | 0.50 | 0.0052 | 222.17 | 0.0176 | 385.05 | 10225.05 | 18271.6 | 6103.1 | 11551.5 |
| [18433, 18434] | 56 | RL_12 | G6 | 2 | Paige | 6.42 | 0.0 | -24.55 | 0.53 | 6.92 | 0.84 | -11.22 | 1.00 | -4.87 | 0.43 | 0.0058 | 207.1 | 0.0158 | 356.42 | 10062.9 | 17662.6 | 9672.8 | 16751.75 |
| [18433, 18434] | 57 | RL_12 | G7 | 1 | Steven | 6.42 | 0.0 | -3.63 | 0.04 | -14.91 | 0.42 | -12.12 | 0.42 | -5.27 | 0.18 | 0.0001 | 195.13 | 0.0069 | 351.275 | 9756.45 | 17302.55 | 9483.45 | 17212.55 |
| [18433, 18434] | 58 | RL_12 | G7 | 2 | Steven | 6.42 | 0.0 | 8.37 | 0.20 | -30.77 | 0.47 | -15.98 | 0.51 | -6.94 | 0.22 | 0.0003 | 203.75 | 0.0128 | 355.655 | 10003.7 | 17441.5 | 9483.85 | 17071.5 |
| [18433, 18434] | 59 | RL_12 | G8 | 1 | Rob | 6.42 | 0.0 | 193.92 | 0.10 | -205.15 | 1.01 | -4.82 | 1.02 | -2.09 | 0.44 | 0.0019 | 187.215 | 0.0237 | 419.0 | 9360.85 | 18061.5 | 1470.1 | 4190.0 |
| [18433, 18434] | 60 | RL_12 | G9 | 1 | Rob | 6.42 | 0.0 | -121.89 | 0.06 | 99.26 | 0.61 | -16.22 | 0.62 | -7.04 | 0.27 | 0.0003 | 200.04 | 0.0158 | 351.915 | 9671.95 | 16652.35 | 8310.6 | 15132.25 |
| [18433, 18434] | 61 | RL_12 | G9 | 2 | Rob | 6.42 | 0.0 | -77.88 | 0.05 | 58.72 | 0.51 | -12.75 | 0.51 | -5.54 | 0.22 | 0.0002 | 183.76 | 0.0104 | 341.645 | 9188.05 | 16810.5 | 9048.05 | 16740.5 |
| [18433, 18434] | 62 | RL_12 | G10 | 1 | Tim | 6.42 | 0.0 | -24.24 | 0.08 | 1.1 | 0.51 | -16.73 | 0.51 | -7.27 | 0.22 | 0.0008 | 194.265 | 0.0158 | 329.07 | 9713.35 | 15550.9 | 8203.15 | 13820.9 |
| [18433, 18434] | 63 | RL_12 | G11 | 1 | Julie | 6.42 | 0.0 | 83.79 | 0.05 | -104.86 | 0.40 | -14.65 | 0.40 | -6.36 | 0.17 | 0.0002 | 208.555 | 0.0139 | 331.765 | 10249.25 | 15891.25 | 9293.75 | 15261.25 |
| [18433, 18434] | 64 | RL_12 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.03 | -48.91 | 0.60 | -11.78 | 0.60 | -5.12 | 0.26 | 0.0000 | 195.835 | 0.0075 | 358.29 | 9625.8 | 17914.5 | 9625.8 | 17914.5 |
| [18433, 18434] | 65 | RL_12 | G12 | 1 | Paige | 6.42 | 0.0 | -36.64 | 0.12 | 6.79 | 0.61 | -23.43 | 0.63 | -10.17 | 0.27 | 0.0013 | 187.415 | 0.0163 | 338.655 | 9233.4 | 16330.9 | 8193.3 | 14900.9 |
| [18433, 18434] | 66 | RL_12 | G12 | 2 | Paige | 6.42 | 0.0 | -37.46 | 0.09 | 7.72 | 0.60 | -23.32 | 0.61 | -10.13 | 0.26 | 0.001 | 201.87 | 0.0168 | 310.845 | 10093.5 | 14562.5 | 7912.4 | 11812.2 |
| [18433, 18434] | 67 | RL_12 | G13 | 1 | Steven | 6.42 | 0.0 | 45.03 | 0.07 | -65.86 | 0.61 | -14.41 | 0.62 | -6.26 | 0.27 | 0.0006 | 201.165 | 0.0134 | 328.21 | 10058.25 | 16292.25 | 9908.25 | 16082.25 |
