| 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 | -27.86 | 1.12 | 22.6 | 0.63 | 1.16 | 1.29 | 0.50 | 0.56 | 0.0159 | 199.475 | 0.0155 | 340.045 | 9903.65 | 17002.15 | 9903.65 | 17002.15 |
| [18433, 18434] | 2 | RL_8 | G1 | 2 | Matt | 6.42 | 0.0 | -24.96 | 0.70 | 14.69 | 0.74 | -3.86 | 1.02 | -1.67 | 0.44 | 0.0143 | 203.855 | 0.0182 | 324.035 | 10122.7 | 16201.85 | 10122.7 | 16201.85 |
| [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 | -40.96 | 0.33 | -19.26 | 0.33 | -8.36 | 0.15 | 0.0001 | 202.78 | 0.0108 | 345.44 | 10099.05 | 17272.05 | 10099.05 | 17272.05 |
| [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 | 209.21 | 0.06 | -234.44 | 0.45 | -18.82 | 0.45 | -8.17 | 0.20 | 0.0004 | 222.0 | 0.0107 | 344.63 | 11070.05 | 17231.4 | 11070.05 | 17231.4 |
| [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 | -205.08 | 0.10 | 188.21 | 0.61 | -10.45 | 0.62 | -4.54 | 0.27 | 0.0100 | 177.025 | 0.0202 | 313.03 | 8821.3 | 15651.6 | 8821.3 | 15651.6 |
| [18433, 18434] | 11 | RL_8 | G6 | 1 | Paige | 6.42 | 0.0 | -15.32 | 0.87 | -6.61 | 1.05 | -15.52 | 1.36 | -6.74 | 0.59 | 0.0079 | 204.5 | 0.0237 | 319.415 | 10205.05 | 15970.85 | 10205.05 | 15970.85 |
| [18433, 18434] | 12 | RL_8 | G6 | 2 | Paige | 6.42 | 0.0 | -24.53 | 0.57 | 6.4 | 0.61 | -11.72 | 0.84 | -5.09 | 0.36 | 0.0069 | 201.26 | 0.0134 | 352.43 | 10002.9 | 17621.45 | 10002.9 | 17621.45 |
| [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 | 0.0021 | 200.075 | 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 | 0.09 | 99.81 | 0.41 | -15.66 | 0.42 | -6.80 | 0.18 | 0.0020 | 193.44 | 0.0107 | 330.835 | 9601.95 | 16541.65 | 9601.95 | 16541.65 |
| [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 | -1.02 | 0.37 | -18.84 | 0.38 | -8.18 | 0.16 | 0.0008 | 194.265 | 0.0109 | 303.035 | 9693.35 | 15151.85 | 9693.35 | 15151.85 |
| [18433, 18434] | 18 | RL_8 | G11 | 1 | Julie | 6.42 | 0.0 | 83.78 | 0.07 | -104.26 | 0.30 | -14.06 | 0.31 | -6.11 | 0.14 | 0.0008 | 204.985 | 0.0098 | 345.625 | 10204.9 | 17281.3 | 10204.9 | 17281.3 |
| [18433, 18434] | 19 | RL_8 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.05 | -48.99 | 0.21 | -11.86 | 0.22 | -5.15 | 0.10 | 0.0005 | 192.515 | 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 | 0.14 | 5.7 | 0.57 | -24.52 | 0.59 | -10.65 | 0.25 | 0.0018 | 184.67 | 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 | -27.86 | 1.12 | 25.26 | 0.60 | 3.82 | 1.27 | 1.66 | 0.55 | 0.0159 | 199.475 | 0.0219 | 329.23 | 9913.65 | 16461.45 | 9913.65 | 16461.45 |
| [18433, 18434] | 24 | RL_10 | G1 | 2 | Matt | 6.42 | 0.0 | -24.96 | 0.70 | 17.12 | 0.92 | -1.43 | 1.16 | -0.62 | 0.50 | 0.0143 | 203.855 | 0.0278 | 326.645 | 10152.7 | 16332.3 | 10152.7 | 16332.3 |
| [18433, 18434] | 25 | RL_10 | G2 | 1 | Jason | 6.42 | 0.0 | -88.38 | 0.17 | 59.41 | 0.58 | -22.56 | 0.61 | -9.80 | 0.26 | 0.0009 | 200.09 | 0.0172 | 315.625 | 9984.4 | 15781.15 | 9984.4 | 15781.15 |
| [18433, 18434] | 26 | RL_10 | G3 | 1 | Tim | 6.42 | 0.0 | 15.29 | 0.05 | -38.81 | 0.75 | -17.11 | 0.75 | -7.43 | 0.33 | 0.0001 | 202.78 | 0.0163 | 345.025 | 10109.05 | 17251.2 | 10109.05 | 17251.2 |
| [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 | -38.67 | 0.57 | -17.02 | 0.57 | -7.39 | 0.25 | 0.0003 | 215.64 | 0.0165 | 340.22 | 10758.6 | 17011.05 | 10758.6 | 17011.05 |
| [18433, 18434] | 29 | RL_10 | G3 | 4 | Tim | 6.42 | 0.0 | 6.14 | 0.03 | -25.49 | 0.42 | -12.93 | 0.42 | -5.61 | 0.18 | 0.0001 | 195.55 | 0.0105 | 343.665 | 9767.6 | 17183.25 | 9767.6 | 17183.25 |
| [18433, 18434] | 30 | RL_10 | G4 | 1 | Julie | 6.42 | 0.0 | 209.21 | 0.06 | -234.54 | 1.62 | -18.92 | 1.62 | -8.21 | 0.70 | 0.0004 | 222.0 | 0.0154 | 336.05 | 11090.05 | 16802.5 | 11090.05 | 16802.5 |
| [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 | -205.08 | 0.10 | 194.19 | 0.91 | -4.47 | 0.91 | -1.94 | 0.40 | 0.0100 | 177.025 | 0.0282 | 333.025 | 8831.3 | 16651.2 | 8831.3 | 16651.2 |
| [18433, 18434] | 33 | RL_10 | G6 | 1 | Paige | 6.42 | 0.0 | -15.32 | 0.87 | -5.21 | 0.72 | -14.11 | 1.13 | -6.13 | 0.49 | 0.0079 | 204.5 | 0.0238 | 332.45 | 10205.05 | 16622.6 | 10205.05 | 16622.6 |
| [18433, 18434] | 34 | RL_10 | G6 | 2 | Paige | 6.42 | 0.0 | -24.53 | 0.57 | 8.82 | 0.77 | -9.30 | 0.96 | -4.04 | 0.42 | 0.0069 | 201.26 | 0.0178 | 350.62 | 10032.9 | 17531.0 | 10032.9 | 17531.0 |
| [18433, 18434] | 35 | RL_10 | G7 | 1 | Steven | 6.42 | 0.0 | -3.63 | 0.04 | -12.71 | 0.60 | -9.93 | 0.60 | -4.31 | 0.26 | 0.0001 | 195.13 | 0.0104 | 337.66 | 9742.05 | 16883.1 | 9742.05 | 16883.1 |
| [18433, 18434] | 36 | RL_10 | G7 | 2 | Steven | 6.42 | 0.0 | 8.37 | 0.20 | -28.84 | 0.58 | -14.05 | 0.61 | -6.10 | 0.27 | 0.0021 | 200.075 | 0.0152 | 343.275 | 9977.65 | 17163.8 | 9977.65 | 17163.8 |
| [18433, 18434] | 37 | RL_10 | G9 | 1 | Rob | 6.42 | 0.0 | -121.89 | 0.09 | 101.72 | 0.95 | -13.75 | 0.96 | -5.97 | 0.42 | 0.0020 | 193.44 | 0.0181 | 311.25 | 9641.95 | 15562.4 | 9641.95 | 15562.4 |
| [18433, 18434] | 38 | RL_10 | G9 | 2 | Rob | 6.42 | 0.0 | -77.88 | 0.05 | 60.88 | 0.68 | -10.58 | 0.68 | -4.60 | 0.30 | 0.0002 | 183.76 | 0.0111 | 336.235 | 9148.05 | 16811.65 | 9148.05 | 16811.65 |
| [18433, 18434] | 39 | RL_10 | G10 | 1 | Tim | 6.42 | 0.0 | -24.24 | 0.08 | 2.14 | 0.80 | -15.69 | 0.81 | -6.81 | 0.35 | 0.0008 | 194.265 | 0.0154 | 332.24 | 9713.35 | 16612.05 | 9713.35 | 16612.05 |
| [18433, 18434] | 40 | RL_10 | G11 | 1 | Julie | 6.42 | 0.0 | 83.78 | 0.07 | -102.24 | 0.44 | -12.04 | 0.44 | -5.23 | 0.19 | 0.0008 | 204.985 | 0.0159 | 331.22 | 10204.9 | 16561.05 | 10204.9 | 16561.05 |
| [18433, 18434] | 41 | RL_10 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.05 | -46.75 | 0.49 | -9.61 | 0.49 | -4.18 | 0.21 | 0.0005 | 192.515 | 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 | 0.14 | 8.37 | 0.62 | -21.85 | 0.63 | -9.49 | 0.27 | 0.0018 | 184.67 | 0.0157 | 329.24 | 9183.4 | 16462.0 | 9183.4 | 16462.0 |
| [18433, 18434] | 43 | RL_10 | G12 | 2 | Paige | 6.42 | 0.0 | -37.46 | 0.09 | 8.04 | 0.89 | -23.00 | 0.90 | -9.99 | 0.39 | 0.001 | 201.87 | 0.0163 | 316.43 | 10063.5 | 15821.6 | 10063.5 | 15821.6 |
| [18433, 18434] | 44 | RL_10 | G13 | 1 | Steven | 6.42 | 0.0 | 45.03 | 0.07 | -65.74 | 0.87 | -14.29 | 0.87 | -6.21 | 0.38 | 0.0006 | 201.165 | 0.0197 | 328.43 | 10028.25 | 16421.4 | 10028.25 | 16421.4 |
| [18433, 18434] | 45 | RL_12 | G1 | 1 | Matt | 6.42 | 0.0 | -27.86 | 1.12 | 25.53 | 0.64 | 4.08 | 1.29 | 1.77 | 0.56 | 0.0159 | 199.475 | 0.0214 | 335.015 | 9973.65 | 16750.8 | 9973.65 | 16750.8 |
| [18433, 18434] | 46 | RL_12 | G1 | 2 | Matt | 6.42 | 0.0 | -24.96 | 0.70 | 15.73 | 0.70 | -2.81 | 0.99 | -1.22 | 0.43 | 0.0143 | 203.855 | 0.0251 | 319.84 | 10192.7 | 15992.05 | 10192.7 | 15992.05 |
| [18433, 18434] | 47 | RL_12 | G2 | 1 | Jason | 6.42 | 0.0 | -88.38 | 0.17 | 59.15 | 0.79 | -22.82 | 0.81 | -9.91 | 0.35 | 0.0009 | 200.09 | 0.0269 | 319.445 | 10004.4 | 15972.25 | 10004.4 | 15972.25 |
| [18433, 18434] | 48 | RL_12 | G3 | 1 | Tim | 6.42 | 0.0 | 15.29 | 0.05 | -41.4 | 0.60 | -19.70 | 0.60 | -8.55 | 0.26 | 0.0001 | 202.78 | 0.0154 | 342.63 | 10139.05 | 17131.4 | 10139.05 | 17131.4 |
| [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 | -41.31 | 0.52 | -19.66 | 0.52 | -8.54 | 0.23 | 0.0003 | 215.64 | 0.0161 | 338.425 | 10782.0 | 16921.3 | 10782.0 | 16921.3 |
| [18433, 18434] | 51 | RL_12 | G3 | 4 | Tim | 6.42 | 0.0 | 6.14 | 0.03 | -27.43 | 0.42 | -14.88 | 0.42 | -6.46 | 0.18 | 0.0001 | 195.55 | 0.0087 | 349.655 | 9777.6 | 17482.7 | 9777.6 | 17482.7 |
| [18433, 18434] | 52 | RL_12 | G4 | 1 | Julie | 6.42 | 0.0 | 209.21 | 0.06 | -233.61 | 2.63 | -17.98 | 2.63 | -7.81 | 1.14 | 0.0004 | 222.0 | 0.0165 | 360.225 | 11100.05 | 18011.2 | 11100.05 | 18011.2 |
| [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 | -205.08 | 0.10 | 193.6 | 1.20 | -5.07 | 1.20 | -2.20 | 0.52 | 0.0100 | 177.025 | 0.0276 | 317.05 | 8851.3 | 15852.55 | 8851.3 | 15852.55 |
| [18433, 18434] | 55 | RL_12 | G6 | 1 | Paige | 6.42 | 0.0 | -15.32 | 0.87 | -7.44 | 0.61 | -16.35 | 1.06 | -7.10 | 0.46 | 0.0079 | 204.5 | 0.0206 | 365.43 | 10225.05 | 18271.6 | 10225.05 | 18271.6 |
| [18433, 18434] | 56 | RL_12 | G6 | 2 | Paige | 6.42 | 0.0 | -24.53 | 0.57 | 6.93 | 0.85 | -11.19 | 1.02 | -4.86 | 0.44 | 0.0069 | 201.26 | 0.0163 | 353.25 | 10062.9 | 17662.6 | 10062.9 | 17662.6 |
| [18433, 18434] | 57 | RL_12 | G7 | 1 | Steven | 6.42 | 0.0 | -3.63 | 0.04 | -14.88 | 0.69 | -12.10 | 0.69 | -5.26 | 0.30 | 0.0001 | 195.13 | 0.0076 | 346.05 | 9756.45 | 17302.55 | 9756.45 | 17302.55 |
| [18433, 18434] | 58 | RL_12 | G7 | 2 | Steven | 6.42 | 0.0 | 8.37 | 0.20 | -30.76 | 0.54 | -15.97 | 0.57 | -6.93 | 0.25 | 0.0021 | 200.075 | 0.0133 | 348.83 | 10003.7 | 17441.5 | 10003.7 | 17441.5 |
| [18433, 18434] | 59 | RL_12 | G8 | 1 | Rob | 6.42 | 0.0 | 193.92 | 0.10 | -204.13 | 1.06 | -3.80 | 1.07 | -1.65 | 0.46 | 0.0019 | 187.215 | 0.0340 | 361.23 | 9360.85 | 18061.5 | 9360.85 | 18061.5 |
| [18433, 18434] | 60 | RL_12 | G9 | 1 | Rob | 6.42 | 0.0 | -121.89 | 0.09 | 99.25 | 0.64 | -16.22 | 0.65 | -7.05 | 0.28 | 0.0020 | 193.44 | 0.0173 | 333.045 | 9671.95 | 16652.35 | 9671.95 | 16652.35 |
| [18433, 18434] | 61 | RL_12 | G9 | 2 | Rob | 6.42 | 0.0 | -77.88 | 0.05 | 58.71 | 0.57 | -12.76 | 0.57 | -5.54 | 0.25 | 0.0002 | 183.76 | 0.0109 | 336.21 | 9188.05 | 16810.5 | 9188.05 | 16810.5 |
| [18433, 18434] | 62 | RL_12 | G10 | 1 | Tim | 6.42 | 0.0 | -24.24 | 0.08 | 1.24 | 0.64 | -16.58 | 0.64 | -7.20 | 0.28 | 0.0008 | 194.265 | 0.0175 | 311.02 | 9713.35 | 15550.9 | 9713.35 | 15550.9 |
| [18433, 18434] | 63 | RL_12 | G11 | 1 | Julie | 6.42 | 0.0 | 83.78 | 0.07 | -104.84 | 0.47 | -14.64 | 0.48 | -6.36 | 0.21 | 0.0008 | 204.985 | 0.0149 | 317.825 | 10249.25 | 15891.25 | 10249.25 | 15891.25 |
| [18433, 18434] | 64 | RL_12 | G11 | 2 | Julie | 6.42 | 0.0 | 30.72 | 0.05 | -48.91 | 0.60 | -11.78 | 0.60 | -5.12 | 0.26 | 0.0005 | 192.515 | 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 | 0.14 | 6.77 | 0.62 | -23.45 | 0.63 | -10.19 | 0.27 | 0.0018 | 184.67 | 0.0174 | 326.62 | 9233.4 | 16330.9 | 9233.4 | 16330.9 |
| [18433, 18434] | 66 | RL_12 | G12 | 2 | Paige | 6.42 | 0.0 | -37.46 | 0.09 | 7.74 | 0.71 | -23.30 | 0.71 | -10.12 | 0.31 | 0.001 | 201.87 | 0.019 | 291.25 | 10093.5 | 14562.5 | 10093.5 | 14562.5 |
| [18433, 18434] | 67 | RL_12 | G13 | 1 | Steven | 6.42 | 0.0 | 45.03 | 0.07 | -65.87 | 0.61 | -14.42 | 0.61 | -6.26 | 0.27 | 0.0006 | 201.165 | 0.0136 | 325.845 | 10058.25 | 16292.25 | 10058.25 | 16292.25 |
