RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | ΔΔGexp / kcal M-1 | |ΔΔG-ΔΔGexp| / kcal M-1 | Work distribution | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
RUN4099 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-21_2 | −7.5 ± 0.3 | 2.7 ± 0.2 | 9.4 ± 0.4 | ||||||||
RUN4097 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-21_1 | 1.7 ± 0.3 | 2.7 ± 0.2 | 9.4 ± 0.3 | ||||||||
RUN4100 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-21_4 | 2.7 ± 0.4 | 2.7 ± 0.2 | 9.4 ± 0.4 | ||||||||
RUN4098 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-21_3 | 6.6 ± 0.2 | 2.7 ± 0.2 | 9.4 ± 0.2 | ||||||||
RUN2840 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-15_1 | −6.0 ± 0.2 | 2.9 ± 0.2 | 8.5 ± 0.3 | ||||||||
RUN2842 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-15_2 | 6.1 ± 0.3 | 2.9 ± 0.2 | 8.5 ± 0.3 | ||||||||
RUN2838 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-14_2 | −6.6 ± 0.2 | 2.1 ± 0.2 | 8.3 ± 0.2 | ||||||||
RUN2837 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-14_1 | 0.1 ± 0.2 | 2.1 ± 0.2 | 8.3 ± 0.2 | ||||||||
RUN2810 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-5_1 | −5.5 ± 0.2 | 3.2 ± 0.2 | 8.3 ± 0.3 | ||||||||
RUN2811 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-5_2 | 1.8 ± 0.1 | 3.2 ± 0.2 | 8.3 ± 0.2 | ||||||||
RUN2694 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-20_1 | −5.8 ± 0.2 | 2.8 ± 0.2 | 7.8 ± 0.2 | ||||||||
RUN2696 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-20_3 | −0.12 ± 0.09 | 2.8 ± 0.2 | 7.8 ± 0.2 | ||||||||
RUN2695 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-20_2 | −0.0 ± 0.2 | 2.8 ± 0.2 | 7.8 ± 0.3 | ||||||||
RUN2697 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-20_4 | 1.8 ± 0.2 | 2.8 ± 0.2 | 7.8 ± 0.2 | ||||||||
RUN2403 | PET-UNK-29afea89-2_1 | MAT-POS-f9802937-9_1 | −3.1 ± 0.3 | 4.2 ± 0.2 | 7.3 ± 0.4 | ||||||||
RUN3482 | PET-UNK-29afea89-2_1 | MAT-POS-a13804f0-1_3 | −5.7 ± 0.1 | 2.4 ± 0.2 | 7.3 ± 0.2 | ||||||||
RUN3478 | PET-UNK-29afea89-2_1 | MAT-POS-a13804f0-1_2 | 0.4 ± 0.1 | 2.4 ± 0.2 | 7.3 ± 0.2 | ||||||||
RUN3481 | PET-UNK-29afea89-2_1 | MAT-POS-a13804f0-1_4 | 1.4 ± 0.4 | 2.4 ± 0.2 | 7.3 ± 0.4 | ||||||||
RUN3477 | PET-UNK-29afea89-2_1 | MAT-POS-a13804f0-1_1 | 2.0 ± 0.3 | 2.4 ± 0.2 | 7.3 ± 0.3 | ||||||||
RUN0 | PET-UNK-29afea89-2_1 | DAR-DIA-23aa0b97-20_1 | −3.3 ± 0.2 | 3.9 ± 0.2 | 7.2 ± 0.2 | ||||||||
RUN331 | PET-UNK-29afea89-2_1 | MAR-UCB-f313ec4d-3_1 | −2.7 ± 0.3 | 4.2 ± 0.2 | 6.9 ± 0.4 | ||||||||
RUN2370 | PET-UNK-29afea89-2_1 | EDG-MED-5d232de5-8_1 | −3.0 ± 0.4 | 3.7 ± 0.2 | 6.7 ± 0.5 | ||||||||
RUN142 | PET-UNK-29afea89-2_1 | NIR-WEI-f9286bb6-4_2 | −2.6 ± 0.1 | 4.2 ± 0.2 | 6.6 ± 0.2 | ||||||||
RUN138 | PET-UNK-29afea89-2_1 | NIR-WEI-f9286bb6-4_1 | −2.0 ± 0.3 | 4.2 ± 0.2 | 6.6 ± 0.3 | ||||||||
RUN4109 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-24_1 | −5.9 ± 0.2 | 1.4 ± 0.2 | 6.5 ± 0.3 | ||||||||
RUN4110 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-24_2 | −1.1 ± 0.3 | 1.4 ± 0.2 | 6.5 ± 0.3 | ||||||||
RUN4113 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-24_4 | 3.0 ± 0.1 | 1.4 ± 0.2 | 6.5 ± 0.2 | ||||||||
RUN4112 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-24_3 | 5.4 ± 0.2 | 1.4 ± 0.2 | 6.5 ± 0.2 | ||||||||
RUN289 | PET-UNK-29afea89-2_1 | EDJ-MED-e4b030d8-7_1 | −2.3 ± 0.3 | 4.2 ± 0.2 | 6.5 ± 0.4 | ||||||||
RUN241 | PET-UNK-29afea89-2_1 | LON-WEI-4d77710c-51_1 | −2.9 ± 0.2 | 3.5 ± 0.2 | 6.4 ± 0.3 | ||||||||
RUN2680 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_7 | −5.0 ± 0.2 | 2.6 ± 0.2 | 6.3 ± 0.2 | ||||||||
RUN2681 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_8 | −1.7 ± 0.3 | 2.6 ± 0.2 | 6.3 ± 0.4 | ||||||||
RUN2679 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_5 | −1.1 ± 0.2 | 2.6 ± 0.2 | 6.3 ± 0.2 | ||||||||
RUN2677 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_4 | −0.1 ± 0.2 | 2.6 ± 0.2 | 6.3 ± 0.2 | ||||||||
RUN2676 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_3 | −0.1 ± 0.2 | 2.6 ± 0.2 | 6.3 ± 0.3 | ||||||||
RUN2675 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_2 | 1.4 ± 0.3 | 2.6 ± 0.2 | 6.3 ± 0.4 | ||||||||
RUN2678 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_6 | 1.8 ± 0.2 | 2.6 ± 0.2 | 6.3 ± 0.3 | ||||||||
RUN2674 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-15_1 | 3.7 ± 0.4 | 2.6 ± 0.2 | 6.3 ± 0.4 | ||||||||
RUN180 | PET-UNK-29afea89-2_1 | MAT-POS-4211dce8-1_1 | −2.0 ± 0.3 | 4.2 ± 0.2 | 6.2 ± 0.4 | ||||||||
RUN137 | PET-UNK-29afea89-2_1 | NIR-WEI-f9286bb6-1_2 | −2.4 ± 0.3 | 4.2 ± 0.2 | 6.2 ± 0.3 | ||||||||
RUN136 | PET-UNK-29afea89-2_1 | NIR-WEI-f9286bb6-1_1 | 0.8 ± 0.1 | 4.2 ± 0.2 | 6.2 ± 0.2 | ||||||||
RUN2714 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_4 | −3.1 ± 0.1 | 4.2 ± 0.2 | 6.2 ± 0.2 | ||||||||
RUN2712 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_1 | −1.7 ± 0.3 | 4.2 ± 0.2 | 6.2 ± 0.3 | ||||||||
RUN2716 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_5 | −1.0 ± 0.1 | 4.2 ± 0.2 | 6.2 ± 0.2 | ||||||||
RUN2715 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_3 | −0.4 ± 0.3 | 4.2 ± 0.2 | 6.2 ± 0.3 | ||||||||
RUN2717 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_6 | 0.45 ± 0.09 | 4.2 ± 0.2 | 6.2 ± 0.2 | ||||||||
RUN2719 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_8 | 0.53 ± 0.07 | 4.2 ± 0.2 | 6.2 ± 0.2 | ||||||||
RUN2713 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_2 | 2.3 ± 0.2 | 4.2 ± 0.2 | 6.2 ± 0.3 | ||||||||
RUN2718 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-25_7 | 2.9 ± 0.3 | 4.2 ± 0.2 | 6.2 ± 0.4 | ||||||||
RUN2800 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-1_1 | −3.6 ± 0.2 | 2.9 ± 0.2 | 6.1 ± 0.2 | ||||||||
RUN2801 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-1_2 | 0.91 ± 0.07 | 2.9 ± 0.2 | 6.1 ± 0.2 | ||||||||
RUN184 | PET-UNK-29afea89-2_1 | ALP-POS-f13221e1-3_1 | −2.8 ± 0.2 | 3.3 ± 0.2 | 6.1 ± 0.3 | ||||||||
RUN3587 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_2 | −3.9 ± 0.2 | 3.3 ± 0.2 | 6.0 ± 0.3 | ||||||||
RUN3589 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_4 | −2.05 ± 0.10 | 3.3 ± 0.2 | 6.0 ± 0.2 | ||||||||
RUN3588 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_1 | −0.7 ± 0.2 | 3.3 ± 0.2 | 6.0 ± 0.2 | ||||||||
RUN3592 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_5 | 0.69 ± 0.09 | 3.3 ± 0.2 | 6.0 ± 0.2 | ||||||||
RUN3599 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_7 | 1.5 ± 0.4 | 3.3 ± 0.2 | 6.0 ± 0.4 | ||||||||
RUN3591 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_6 | 2.2 ± 0.2 | 3.3 ± 0.2 | 6.0 ± 0.3 | ||||||||
RUN3590 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_3 | 2.8 ± 0.4 | 3.3 ± 0.2 | 6.0 ± 0.4 | ||||||||
RUN3600 | PET-UNK-29afea89-2_1 | MAT-POS-932d1078-1_8 | 3.7 ± 0.1 | 3.3 ± 0.2 | 6.0 ± 0.2 | ||||||||
RUN43 | PET-UNK-29afea89-2_1 | ERI-UCB-ce40166b-6_2 | −2.7 ± 0.2 | 3.7 ± 0.2 | 6.0 ± 0.3 | ||||||||
RUN42 | PET-UNK-29afea89-2_1 | ERI-UCB-ce40166b-6_1 | −0.2 ± 0.2 | 3.7 ± 0.2 | 6.0 ± 0.3 | ||||||||
RUN292 | PET-UNK-29afea89-2_1 | EDJ-MED-e4b030d8-12_1 | −1.4 ± 0.2 | 4.2 ± 0.2 | 5.7 ± 0.3 | ||||||||
RUN2664 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-13_3 | −3.7 ± 0.4 | 2.6 ± 0.2 | 5.6 ± 0.5 | ||||||||
RUN2663 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-13_2 | −2.5 ± 0.3 | 2.6 ± 0.2 | 5.6 ± 0.4 | ||||||||
RUN2665 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-13_4 | −2.5 ± 0.5 | 2.6 ± 0.2 | 5.6 ± 0.5 | ||||||||
RUN2661 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-13_1 | −2.0 ± 0.4 | 2.6 ± 0.2 | 5.6 ± 0.4 | ||||||||
RUN2734 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-28_3 | −2.8 ± 0.2 | 3.6 ± 0.2 | 5.6 ± 0.2 | ||||||||
RUN2735 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-28_4 | −0.6 ± 0.1 | 3.6 ± 0.2 | 5.6 ± 0.2 | ||||||||
RUN2733 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-28_2 | 2.6 ± 0.2 | 3.6 ± 0.2 | 5.6 ± 0.3 | ||||||||
RUN2732 | PET-UNK-29afea89-2_1 | EDG-MED-ba1ac7b9-28_1 | 3.1 ± 0.3 | 3.6 ± 0.2 | 5.6 ± 0.3 | ||||||||
RUN372 | PET-UNK-29afea89-2_1 | MAT-POS-8a69d52e-5_1 | −1.4 ± 0.5 | 4.2 ± 0.2 | 5.6 ± 0.5 | ||||||||
RUN304 | PET-UNK-29afea89-2_1 | MAT-POS-afd4d4fd-2_1 | −1.8 ± 0.3 | 3.7 ± 0.2 | 5.5 ± 0.3 | ||||||||
RUN2340 | PET-UNK-29afea89-2_1 | EDJ-MED-d08626de-1_1 | −1.8 ± 0.4 | 3.7 ± 0.2 | 5.5 ± 0.4 | ||||||||
RUN2963 | PET-UNK-29afea89-2_1 | ALP-UNI-8e43a71e-7_2 | −2.3 ± 0.4 | 3.3 ± 0.2 | 5.5 ± 0.4 | ||||||||
RUN2964 | PET-UNK-29afea89-2_1 | ALP-UNI-8e43a71e-7_1 | −2.1 ± 0.2 | 3.3 ± 0.2 | 5.5 ± 0.2 | ||||||||
RUN186 | PET-UNK-29afea89-2_1 | MAT-POS-f7918075-2_2 | −4.5 ± 0.5 | 1.3 ± 0.2 | 5.5 ± 0.5 | ||||||||
RUN185 | PET-UNK-29afea89-2_1 | MAT-POS-f7918075-2_1 | −3.7 ± 0.2 | 1.3 ± 0.2 | 5.5 ± 0.3 | ||||||||
RUN374 | PET-UNK-29afea89-2_1 | MAT-POS-8a69d52e-6_1 | −1.1 ± 0.4 | 4.2 ± 0.2 | 5.4 ± 0.4 | ||||||||
RUN307 | PET-UNK-29afea89-2_1 | ALP-POS-477dc5b7-3_2 | −2.1 ± 0.2 | 3.7 ± 0.2 | 5.4 ± 0.2 | ||||||||
RUN306 | PET-UNK-29afea89-2_1 | ALP-POS-477dc5b7-3_1 | 1.3 ± 0.3 | 3.7 ± 0.2 | 5.4 ± 0.3 | ||||||||
RUN1 | PET-UNK-29afea89-2_1 | DAR-DIA-23aa0b97-19_1 | −1.9 ± 0.2 | 3.4 ± 0.2 | 5.3 ± 0.3 | ||||||||
RUN4047 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-12_3 | −6.3 ± 0.2 | −0.2 ± 0.2 | 5.3 ± 0.2 | ||||||||
RUN4046 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-12_2 | −0.0 ± 0.3 | −0.2 ± 0.2 | 5.3 ± 0.4 | ||||||||
RUN4048 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-12_4 | 2.6 ± 0.3 | −0.2 ± 0.2 | 5.3 ± 0.3 | ||||||||
RUN4045 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-12_1 | 3.1 ± 0.4 | −0.2 ± 0.2 | 5.3 ± 0.4 | ||||||||
RUN2371 | PET-UNK-29afea89-2_1 | EDG-MED-5d232de5-6_1 | −1.7 ± 0.3 | 3.9 ± 0.2 | 5.2 ± 0.4 | ||||||||
RUN2372 | PET-UNK-29afea89-2_1 | EDG-MED-5d232de5-6_2 | −0.1 ± 0.2 | 3.9 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN4103 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-22_3 | −4.3 ± 0.3 | 1.7 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN4102 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-22_2 | −0.2 ± 0.2 | 1.7 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN4101 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-22_1 | 0.2 ± 0.2 | 1.7 ± 0.2 | 5.2 ± 0.2 | ||||||||
RUN4104 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-22_4 | 2.8 ± 0.5 | 1.7 ± 0.2 | 5.2 ± 0.6 | ||||||||
RUN326 | PET-UNK-29afea89-2_1 | MAR-UCB-f313ec4d-2_1 | −3.0 ± 0.4 | 2.2 ± 0.2 | 5.2 ± 0.4 | ||||||||
RUN2805 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-3_1 | −2.2 ± 0.2 | 3.4 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN2806 | PET-UNK-29afea89-2_1 | EDJ-MED-ee07cf00-3_2 | 5.3 ± 0.2 | 3.4 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN2191 | PET-UNK-29afea89-2_1 | CHO-MSK-a31cca77-1_1 | −1.3 ± 0.4 | 4.2 ± 0.2 | 5.2 ± 0.4 | ||||||||
RUN2192 | PET-UNK-29afea89-2_1 | CHO-MSK-a31cca77-1_2 | 0.3 ± 0.3 | 4.2 ± 0.2 | 5.2 ± 0.3 | ||||||||
RUN4091 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-18_1 | −4.8 ± 0.2 | 0.7 ± 0.2 | 5.0 ± 0.3 | ||||||||
RUN4092 | PET-UNK-29afea89-2_1 | MAT-POS-4223bc15-18_2 | 0.8 ± 0.3 | 0.7 ± 0.2 | 5.0 ± 0.3 | ||||||||
RUN1159 | PET-UNK-29afea89-2_1 | JOH-UNI-f51e3bbc-1_2 | −1.2 ± 0.2 | 4.2 ± 0.2 | 5.0 ± 0.3 |