2026-10-23 16:00:04 NPdock start 2026-10-23 16:00:04 ver: v1.2-23-gfce5bd3-dirty 2026-10-23 16:00:04 mode: None 2026-10-23 16:00:04 is RNA? True 2026-10-23 16:00:04 Interface: prot: '433:A,513:A' na: '5:A' 2026-10-23 16:00:04 Curr dir:/home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/ 2026-10-23 16:00:04 GRAMM in progress... 2026-10-23 16:00:04 timeout 72h python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '433:A,513:A' -ri '5:A' -n '1' -pf 'A,B' -rf 'A,D' 2026-10-23 16:38:38 GRAMM done 2026-10-23 16:38:38 DARS scoring in progress... 2026-10-23 16:38:38 timeout 72h /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-10-23 16:38:38 DARS start [DARS_potential_v3_scoring.py] 2026-10-23 16:38:38 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-10-23 16:38:39 1/105 prot-na_22.pdb -4040641.90 2026-10-23 16:39:02 100/105 prot-na_18789.pdb -3088950.17 2026-10-23 16:39:03 DARS scoring end 2026-10-23 16:39:03 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-10-23 16:39:03 timeout 72h python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-10-23 16:39:04 100 best scored structures 2026-10-23 16:39:04 1 prot-na_14680.pdb -4663937.61 2026-10-23 16:39:04 2 prot-na_505.pdb -4384087.85 2026-10-23 16:39:04 3 prot-na_22.pdb -4040641.9 2026-10-23 16:39:04 4 prot-na_9440.pdb -3949225.18 2026-10-23 16:39:04 5 prot-na_16327.pdb -3943628.35 2026-10-23 16:39:04 6 prot-na_16449.pdb -3872069.0 2026-10-23 16:39:04 7 prot-na_152.pdb -3867918.77 2026-10-23 16:39:04 8 prot-na_12643.pdb -3797492.4 2026-10-23 16:39:04 9 prot-na_15508.pdb -3782096.78 2026-10-23 16:39:04 10 prot-na_12347.pdb -3730784.87 2026-10-23 16:39:04 11 prot-na_10689.pdb -3730225.89 2026-10-23 16:39:04 12 prot-na_18110.pdb -3620865.34 2026-10-23 16:39:04 13 prot-na_13360.pdb -3607757.13 2026-10-23 16:39:04 14 prot-na_2913.pdb -3591554.39 2026-10-23 16:39:04 15 prot-na_4315.pdb -3483920.21 2026-10-23 16:39:04 16 prot-na_4102.pdb -3320364.77 2026-10-23 16:39:04 17 prot-na_503.pdb -3317616.54 2026-10-23 16:39:04 18 prot-na_2958.pdb -3277098.49 2026-10-23 16:39:04 19 prot-na_7248.pdb -3268558.47 2026-10-23 16:39:04 20 prot-na_12277.pdb -3235667.22 2026-10-23 16:39:04 21 prot-na_5171.pdb -3138794.78 2026-10-23 16:39:04 22 prot-na_18981.pdb -3138731.91 2026-10-23 16:39:04 23 prot-na_953.pdb -3115871.47 2026-10-23 16:39:04 24 prot-na_18789.pdb -3088950.17 2026-10-23 16:39:04 25 prot-na_2217.pdb -3062669.41 2026-10-23 16:39:04 26 prot-na_2028.pdb -3025236.9 2026-10-23 16:39:04 27 prot-na_3697.pdb -2985098.08 2026-10-23 16:39:04 28 prot-na_14629.pdb -2979072.39 2026-10-23 16:39:04 29 prot-na_423.pdb -2946968.95 2026-10-23 16:39:04 30 prot-na_6666.pdb -2893857.65 2026-10-23 16:39:04 31 prot-na_1248.pdb -2873900.86 2026-10-23 16:39:04 32 prot-na_19628.pdb -2851523.55 2026-10-23 16:39:04 33 prot-na_15906.pdb -2821935.51 2026-10-23 16:39:04 34 prot-na_18990.pdb -2818863.59 2026-10-23 16:39:04 35 prot-na_4498.pdb -2797971.06 2026-10-23 16:39:04 36 prot-na_536.pdb -2795746.65 2026-10-23 16:39:04 37 prot-na_943.pdb -2795212.87 2026-10-23 16:39:04 38 prot-na_10142.pdb -2753996.17 2026-10-23 16:39:04 39 prot-na_18072.pdb -2752598.36 2026-10-23 16:39:04 40 prot-na_10232.pdb -2745324.08 2026-10-23 16:39:04 41 prot-na_16566.pdb -2740547.02 2026-10-23 16:39:04 42 prot-na_1958.pdb -2692934.19 2026-10-23 16:39:04 43 prot-na_3806.pdb -2683960.41 2026-10-23 16:39:04 44 prot-na_3704.pdb -2680916.31 2026-10-23 16:39:04 45 prot-na_3741.pdb -2638893.5 2026-10-23 16:39:04 46 prot-na_15966.pdb -2626677.2 2026-10-23 16:39:04 47 prot-na_1219.pdb -2618578.59 2026-10-23 16:39:04 48 prot-na_3437.pdb -2613533.45 2026-10-23 16:39:04 49 prot-na_16445.pdb -2578885.18 2026-10-23 16:39:04 50 prot-na_3743.pdb -2559463.1 2026-10-23 16:39:04 51 prot-na_9505.pdb -2554906.64 2026-10-23 16:39:04 52 prot-na_6347.pdb -2540047.2 2026-10-23 16:39:04 53 prot-na_7889.pdb -2534124.95 2026-10-23 16:39:04 54 prot-na_10254.pdb -2520041.91 2026-10-23 16:39:04 55 prot-na_2203.pdb -2518831.85 2026-10-23 16:39:04 56 prot-na_13853.pdb -2491377.21 2026-10-23 16:39:04 57 prot-na_1792.pdb -2471347.98 2026-10-23 16:39:04 58 prot-na_411.pdb -2454350.61 2026-10-23 16:39:04 59 prot-na_14650.pdb -2410357.38 2026-10-23 16:39:04 60 prot-na_3775.pdb -2357813.29 2026-10-23 16:39:04 61 prot-na_7918.pdb -2350946.15 2026-10-23 16:39:04 62 prot-na_9433.pdb -2349488.83 2026-10-23 16:39:04 63 prot-na_6494.pdb -2340776.14 2026-10-23 16:39:04 64 prot-na_1222.pdb -2338132.18 2026-10-23 16:39:04 65 prot-na_1984.pdb -2329118.68 2026-10-23 16:39:04 66 prot-na_7519.pdb -2313744.5 2026-10-23 16:39:04 67 prot-na_9761.pdb -2295947.83 2026-10-23 16:39:04 68 prot-na_13028.pdb -2265054.68 2026-10-23 16:39:04 69 prot-na_15322.pdb -2213968.02 2026-10-23 16:39:04 70 prot-na_1440.pdb -2205085.28 2026-10-23 16:39:04 71 prot-na_6064.pdb -2158709.38 2026-10-23 16:39:04 72 prot-na_15281.pdb -2149195.12 2026-10-23 16:39:04 73 prot-na_16544.pdb -2144559.86 2026-10-23 16:39:04 74 prot-na_1342.pdb -2132735.16 2026-10-23 16:39:04 75 prot-na_7642.pdb -2120840.66 2026-10-23 16:39:04 76 prot-na_18536.pdb -2094386.35 2026-10-23 16:39:04 77 prot-na_3632.pdb -2062097.68 2026-10-23 16:39:04 78 prot-na_6766.pdb -2035297.08 2026-10-23 16:39:04 79 prot-na_19618.pdb -2021768.72 2026-10-23 16:39:04 80 prot-na_154.pdb -1969909.05 2026-10-23 16:39:04 81 prot-na_1279.pdb -1963397.02 2026-10-23 16:39:04 82 prot-na_11448.pdb -1946607.39 2026-10-23 16:39:04 83 prot-na_17448.pdb -1904099.99 2026-10-23 16:39:04 84 prot-na_17915.pdb -1895131.64 2026-10-23 16:39:04 85 prot-na_5056.pdb -1887534.89 2026-10-23 16:39:04 86 prot-na_9051.pdb -1887068.75 2026-10-23 16:39:04 87 prot-na_16733.pdb -1877947.85 2026-10-23 16:39:04 88 prot-na_19768.pdb -1834506.77 2026-10-23 16:39:04 89 prot-na_17378.pdb -1832329.93 2026-10-23 16:39:04 90 prot-na_6303.pdb -1831451.95 2026-10-23 16:39:04 91 prot-na_11138.pdb -1796922.99 2026-10-23 16:39:04 92 prot-na_13824.pdb -1780548.84 2026-10-23 16:39:04 93 prot-na_14160.pdb -1774703.89 2026-10-23 16:39:04 94 prot-na_3719.pdb -1762945.31 2026-10-23 16:39:04 95 prot-na_10073.pdb -1690590.96 2026-10-23 16:39:04 96 prot-na_17742.pdb -1620084.47 2026-10-23 16:39:04 97 prot-na_14896.pdb -1593870.66 2026-10-23 16:39:04 98 prot-na_12030.pdb -1559654.19 2026-10-23 16:39:04 99 prot-na_4584.pdb -1508364.26 2026-10-23 16:39:04 100 prot-na_1400.pdb -1406711.47 2026-10-23 16:39:04 Chains: C,D 2026-10-23 16:39:17 100 best scored structures 2026-10-23 16:39:17 GRAMM analysis selected for further analysis: prot-na_15 2026-10-23 16:39:17 Cluster #1 with 8 structures 2026-10-23 16:39:17 1 prot-na_505.pdb -4384087.85 2026-10-23 16:39:17 2 prot-na_22.pdb -4040641.9 2026-10-23 16:39:17 3 prot-na_9440.pdb -3949225.18 2026-10-23 16:39:17 4 prot-na_12643.pdb -3797492.4 2026-10-23 16:39:17 5 prot-na_18110.pdb -3620865.34 2026-10-23 16:39:17 6 prot-na_953.pdb -3115871.47 2026-10-23 16:39:17 7 prot-na_423.pdb -2946968.95 2026-10-23 16:39:17 8 prot-na_6666.pdb -2893857.65 2026-10-23 16:39:17 Cluster #2 with 8 structures 2026-10-23 16:39:17 1 prot-na_12277.pdb -3235667.22 2026-10-23 16:39:17 2 prot-na_2028.pdb -3025236.9 2026-10-23 16:39:17 3 prot-na_15906.pdb -2821935.51 2026-10-23 16:39:17 4 prot-na_18990.pdb -2818863.59 2026-10-23 16:39:17 5 prot-na_4498.pdb -2797971.06 2026-10-23 16:39:17 6 prot-na_15966.pdb -2626677.2 2026-10-23 16:39:17 7 prot-na_1219.pdb -2618578.59 2026-10-23 16:39:17 8 prot-na_3437.pdb -2613533.45 2026-10-23 16:39:17 Cluster #3 with 7 structures 2026-10-23 16:39:17 1 prot-na_14629.pdb -2979072.39 2026-10-23 16:39:17 2 prot-na_3704.pdb -2680916.31 2026-10-23 16:39:17 3 prot-na_7889.pdb -2534124.95 2026-10-23 16:39:17 4 prot-na_1222.pdb -2338132.18 2026-10-23 16:39:17 5 prot-na_16544.pdb -2144559.86 2026-10-23 16:39:17 6 prot-na_6766.pdb -2035297.08 2026-10-23 16:39:17 7 prot-na_17915.pdb -1895131.64 2026-10-23 16:39:17 Cluster #4 with 5 structures 2026-10-23 16:39:17 1 prot-na_16327.pdb -3943628.35 2026-10-23 16:39:17 2 prot-na_16449.pdb -3872069.0 2026-10-23 16:39:17 3 prot-na_10689.pdb -3730225.89 2026-10-23 16:39:17 4 prot-na_2913.pdb -3591554.39 2026-10-23 16:39:17 5 prot-na_5171.pdb -3138794.78 2026-10-23 16:39:17 Cluster #5 with 5 structures 2026-10-23 16:39:17 1 prot-na_13360.pdb -3607757.13 2026-10-23 16:39:17 2 prot-na_4102.pdb -3320364.77 2026-10-23 16:39:17 3 prot-na_19628.pdb -2851523.55 2026-10-23 16:39:17 4 prot-na_16445.pdb -2578885.18 2026-10-23 16:39:17 5 prot-na_411.pdb -2454350.61 2026-10-23 16:39:17 Sent to refinement: clusters_found|prot-na_505.pdb|prot-na_12277.pdb|prot-na_14629.pdb 2026-10-23 16:39:17 Sent to refinement: clusters_found|prot-na_505.pdb|prot-na_12277.pdb|prot-na_14629.pdb 2026-10-23 16:39:17 DARS clustering end 2026-10-23 16:39:17 MC (refinement) init 2026-10-23 16:39:17 timeout 72h python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/ 2026-10-23 16:39:17 Refinement of #1 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_505.pdb 2026-10-23 16:39:17 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb 2026-10-23 16:44:19 Refinement of #2 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_12277.pdb 2026-10-23 16:44:19 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb 2026-10-23 16:49:01 Refinement of #3 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_14629.pdb 2026-10-23 16:49:01 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb 2026-10-23 16:53:56 start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom NH1 in the ARG 418 Missed atom NH2 in the ARG 418 0 - -2069594.66 -2102792.69 -1966801.97 2000000.00 1 R -2058769.56 -2095166.82 -1963602.74 2000000.00 T= 14970.59 K progress 0.1 2 R -1790320.36 -2132001.80 -1958318.55 2300000.00 T= 14926.475 K progress 0.2 3 R -2061152.32 -2100157.39 -1960994.93 2000000.00 T= 14911.77 K progress 0.3 4 T -1862091.77 -2054540.77 -1907551.00 2100000.00 T= 14897.065 K progress 0.4 5 R -1850621.31 -2056990.49 -1893630.82 2100000.00 T= 14852.95 K progress 0.5 6 R -2011991.75 -2006545.19 -1905446.56 1900000.00 T= 14808.835 K progress 0.6 7 R -2011871.28 -2005459.81 -1906411.48 1900000.00 T= 14602.965 K progress 0.7 8 R -1989729.22 -2000036.67 -1889692.54 1900000.00 T= 14558.85 K progress 0.8 9 R -2006351.68 -2004437.52 -1901914.16 1900000.00 T= 14088.29 K progress 0.9 10 R -2001077.97 -2001289.40 -1899788.57 1900000.00 T= 13367.745 K progress 1.0 11 R -1765613.98 -2034323.72 -1931290.26 2200000.00 T= 13250.105 K progress 1.1 12 T -1715135.32 -2135273.42 -1979861.89 2400000.00 T= 13161.875 K progress 1.2 13 R -1705361.23 -2134407.24 -1970953.99 2400000.00 T= 13147.17 K progress 1.3 14 R -1743104.34 -2146282.39 -1996821.95 2400000.00 T= 13088.35 K progress 1.4 15 R -1588778.76 -2294563.38 -2094215.38 2800000.00 T= 13058.94 K progress 1.5 16 R -1876975.90 -2221976.81 -2054999.09 2400000.00 T= 13044.235 K progress 1.6 17 R -2122968.44 -2197700.93 -2025267.50 2100000.00 T= 13029.53 K progress 1.7 18 T -2233174.47 -2249496.50 -2083677.97 2100000.00 T= 13014.825 K progress 1.8 19 R -2292624.90 -2289270.91 -2103353.99 2100000.00 T= 13000.12 K progress 1.9 20 R -2298704.55 -2287930.19 -2110774.37 2100000.00 T= 12970.71 K progress 2.0 21 R -2284059.55 -2285613.80 -2098445.75 2100000.00 T= 12720.725 K progress 2.1 22 R -2297200.95 -2291384.54 -2105816.41 2100000.00 T= 12647.2 K progress 2.2 23 R -2289693.18 -2283574.34 -2106118.85 2100000.00 T= 12603.085 K progress 2.3 24 R -2332707.11 -2261990.18 -2070716.93 2000000.00 T= 12544.265 K progress 2.4 25 R -2517034.61 -2361864.01 -2155170.60 2000000.00 T= 12397.215 K progress 2.5 26 T -2463041.17 -2316116.87 -2146924.30 2000000.00 T= 11941.36 K progress 2.6 27 R -2421161.28 -2313353.28 -2107808.00 2000000.00 T= 11911.95 K progress 2.7 28 R -2328262.33 -2260805.34 -2067456.99 2000000.00 T= 11750.195 K progress 2.8 29 R -2265645.47 -2272872.12 -2092773.35 2100000.00 T= 11544.325 K progress 2.9 30 R -2267688.90 -2277023.22 -2090665.68 2100000.00 T= 11470.8 K progress 3.0 31 R -2326936.10 -2240620.87 -2086315.22 2000000.00 T= 11367.865 K progress 3.1 32 R -2484825.16 -2332458.63 -2152366.53 2000000.00 T= 11264.93 K progress 3.2 33 R -2375176.77 -2289248.00 -2085928.77 2000000.00 T= 11161.995 K progress 3.3 34 R -2311231.43 -2229341.93 -2081889.50 2000000.00 T= 10941.42 K progress 3.4 35 R -2319236.24 -2226888.25 -2092347.99 2000000.00 T= 10912.01 K progress 3.5 36 R -2276739.43 -2291546.13 -2085193.31 2100000.00 T= 10897.305 K progress 3.6 37 R -2229688.98 -2262584.39 -2067104.59 2100000.00 T= 10823.78 K progress 3.7 38 R -2392008.49 -2307084.12 -2084924.37 2000000.00 T= 10750.255 K progress 3.8 39 R -2384393.53 -2305298.11 -2079095.42 2000000.00 T= 10588.5 K progress 3.9 40 R -2259426.91 -2414004.64 -2145422.27 2300000.00 T= 10559.09 K progress 4.0 41 R -2512286.32 -2338349.43 -2173936.89 2000000.00 T= 10470.86 K progress 4.1 42 R -2371768.57 -2258963.78 -2112804.80 2000000.00 T= 10117.94 K progress 4.2 43 R -2327587.69 -2225004.12 -2102583.57 2000000.00 T= 9970.89 K progress 4.3 44 R -2312484.81 -2219637.61 -2092847.20 2000000.00 T= 9882.66 K progress 4.4 45 R -2566178.17 -2340722.93 -2125455.24 1900000.00 T= 9853.25 K progress 4.5 46 R -2604631.48 -2341751.43 -2162880.05 1900000.00 T= 9470.92 K progress 4.6 47 R -2426175.32 -2299869.19 -2126306.13 2000000.00 T= 9118.0 K progress 4.7 48 R -2404476.46 -2298705.37 -2105771.09 2000000.00 T= 9015.065 K progress 4.8 49 T -2358765.67 -2253813.85 -2104951.83 2000000.00 T= 8882.72 K progress 4.9 50 R -2374731.39 -2259213.92 -2115517.47 2000000.00 T= 8706.26 K progress 5.0 51 R -2572441.85 -2314193.41 -2158248.45 1900000.00 T= 8603.325 K progress 5.1 52 R -2595374.86 -2328322.72 -2167052.14 1900000.00 T= 8544.505 K progress 5.2 53 R -2561240.97 -2311426.49 -2149814.49 1900000.00 T= 8500.39 K progress 5.3 54 R -2548954.98 -2297967.38 -2150987.60 1900000.00 T= 8265.11 K progress 5.4 55 R -2554625.97 -2304426.43 -2150199.54 1900000.00 T= 7912.19 K progress 5.5 56 R -2519859.18 -2286343.39 -2133515.79 1900000.00 T= 7838.665 K progress 5.6 57 R -2537521.15 -2290805.16 -2146715.99 1900000.00 T= 7750.435 K progress 5.7 58 R -2530505.94 -2282878.35 -2147627.59 1900000.00 T= 7618.09 K progress 5.8 59 R -2495438.93 -2283750.49 -2111688.44 1900000.00 T= 7412.22 K progress 5.9 60 T -2432836.11 -2243633.60 -2089202.51 1900000.00 T= 7382.81 K progress 6.0 61 R -2426969.35 -2233159.94 -2093809.41 1900000.00 T= 6588.74 K progress 6.1 62 R -2422736.10 -2237660.98 -2085075.12 1900000.00 T= 6500.51 K progress 6.2 63 R -2343694.58 -2201094.81 -2042599.77 1900000.00 T= 6324.05 K progress 6.3 64 R -2371853.71 -2218289.55 -2053564.17 1900000.00 T= 6250.525 K progress 6.4 65 R -2351500.01 -2207485.63 -2044014.38 1900000.00 T= 6162.295 K progress 6.5 66 T -2432669.95 -2315541.77 -2117128.17 2000000.00 T= 6147.59 K progress 6.6 67 R -2541951.54 -2362670.22 -2179281.32 2000000.00 T= 6059.36 K progress 6.7 68 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5868.195 K progress 6.8 69 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5632.915 K progress 6.9 70 R -2540714.08 -2361432.76 -2179281.32 2000000.00 T= 5515.275 K progress 7.0 71 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5485.865 K progress 7.1 72 R -2539828.41 -2356462.33 -2183366.07 2000000.00 T= 5412.34 K progress 7.2 73 R -2544519.49 -2356790.11 -2187729.38 2000000.00 T= 4574.155 K progress 7.3 74 R -2655547.26 -2381575.71 -2173971.55 1900000.00 T= 4015.365 K progress 7.4 75 R -2653517.69 -2377529.80 -2175987.88 1900000.00 T= 3677.15 K progress 7.5 76 R -2654351.11 -2377529.80 -2176821.31 1900000.00 T= 3088.95 K progress 7.6 77 R -2654351.11 -2377529.80 -2176821.31 1900000.00 T= 3030.13 K progress 7.7 78 R -2653517.69 -2377529.80 -2175987.88 1900000.00 T= 1192.005 K progress 7.8 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom NH1 in the ARG 418 Missed atom NH2 in the ARG 418 0 - -1349652.63 -1519569.81 -1430082.82 1600000.00 1 T -1785786.61 -1485613.62 -1400172.99 1100000.00 T= 15000.0 K progress 0.1 2 T -1608426.89 -1481782.06 -1426644.83 1300000.00 T= 14985.295 K progress 0.2 3 T -1354764.22 -1497720.74 -1457043.47 1600000.00 T= 14926.475 K progress 0.3 4 T -1552278.24 -1573698.59 -1478579.65 1500000.00 T= 14911.77 K progress 0.4 5 R -1530367.96 -1546681.83 -1483686.13 1500000.00 T= 14897.065 K progress 0.5 6 R -1685051.05 -1563143.35 -1521907.70 1400000.00 T= 14882.36 K progress 0.6 7 R -1677305.42 -1561600.18 -1515705.24 1400000.00 T= 14852.95 K progress 0.7 8 T -1835148.23 -1625178.19 -1509970.04 1300000.00 T= 14720.605 K progress 0.8 9 R -1748096.30 -1650086.69 -1498009.62 1400000.00 T= 14705.9 K progress 0.9 10 R -1806726.52 -1685044.49 -1521682.03 1400000.00 T= 14676.49 K progress 1.0 11 R -2194881.33 -1647367.23 -1547514.10 1000000.00 T= 14661.785 K progress 1.1 12 R -2179012.24 -1643907.91 -1535104.34 1000000.00 T= 14529.44 K progress 1.2 13 R -2162522.35 -1633293.94 -1529228.41 1000000.00 T= 14338.275 K progress 1.3 14 R -2179012.24 -1643907.91 -1535104.34 1000000.00 T= 14323.57 K progress 1.4 15 R -2198402.80 -1607577.68 -1490825.12 900000.00 T= 14088.29 K progress 1.5 16 R -2152608.15 -1583154.39 -1469453.76 900000.00 T= 14058.88 K progress 1.6 17 T -2079291.02 -1533881.14 -1445409.87 900000.00 T= 14044.175 K progress 1.7 18 T -2077604.09 -1534324.30 -1443279.79 900000.00 T= 14014.765 K progress 1.8 19 R -2101857.87 -1528805.94 -1473051.92 900000.00 T= 13955.945 K progress 1.9 20 T -2181125.31 -1582740.12 -1498385.19 900000.00 T= 13853.01 K progress 2.0 21 R -2167100.55 -1587350.55 -1479750.01 900000.00 T= 13779.485 K progress 2.1 22 T -2159910.69 -1644043.66 -1515867.03 1000000.00 T= 13691.255 K progress 2.2 23 R -2255291.81 -1647513.11 -1507778.70 900000.00 T= 13603.025 K progress 2.3 24 R -2128485.87 -1626888.40 -1501597.47 1000000.00 T= 13514.795 K progress 2.4 25 R -2158311.52 -1642989.19 -1515322.33 1000000.00 T= 13500.09 K progress 2.5 26 R -2135376.74 -1674993.33 -1560383.41 1100000.00 T= 13441.27 K progress 2.6 27 R -2223757.01 -1723265.05 -1600491.96 1100000.00 T= 13411.86 K progress 2.7 28 R -2218242.13 -1684426.40 -1533815.73 1000000.00 T= 13382.45 K progress 2.8 29 R -2112069.31 -1729734.38 -1582334.93 1200000.00 T= 13294.22 K progress 2.9 30 R -1997740.31 -1661818.24 -1535922.07 1200000.00 T= 13220.695 K progress 3.0 31 T -2161240.22 -1730530.71 -1630709.51 1200000.00 T= 13205.99 K progress 3.1 32 T -2414296.65 -1784594.98 -1629701.67 1000000.00 T= 13161.875 K progress 3.2 33 T -2435837.84 -1669803.38 -1566034.46 800000.00 T= 13103.055 K progress 3.3 34 R -2377813.52 -1711594.44 -1566219.08 900000.00 T= 13058.94 K progress 3.4 35 T -2488366.06 -1644297.71 -1544068.35 700000.00 T= 13014.825 K progress 3.5 36 R -2015142.93 -1611248.35 -1503894.58 1100000.00 T= 13000.12 K progress 3.6 37 R -2021144.56 -1656775.25 -1564369.31 1200000.00 T= 12970.71 K progress 3.7 38 R -2069105.78 -1631484.01 -1537621.78 1100000.00 T= 12941.3 K progress 3.8 39 T -2537327.76 -1710974.82 -1626352.94 800000.00 T= 12926.595 K progress 3.9 40 R -2603170.46 -1707200.97 -1595969.49 700000.00 T= 12882.48 K progress 4.0 41 R -2517233.76 -1704012.68 -1613221.08 800000.00 T= 12779.545 K progress 4.1 42 R -2603567.89 -1705612.81 -1597955.07 700000.00 T= 12764.84 K progress 4.2 43 R -2581077.06 -1747908.83 -1633168.23 800000.00 T= 12691.315 K progress 4.3 44 R -2578611.33 -1750499.17 -1628112.16 800000.00 T= 12661.905 K progress 4.4 45 R -2605061.87 -1751439.47 -1653622.39 800000.00 T= 12647.2 K progress 4.5 46 T -2753606.27 -1858320.02 -1695286.25 800000.00 T= 12558.97 K progress 4.6 47 R -2718821.75 -1832747.78 -1686073.97 800000.00 T= 12470.74 K progress 4.7 48 R -2661034.35 -1797948.01 -1663086.33 800000.00 T= 12411.92 K progress 4.8 49 R -2443036.08 -1744734.89 -1598301.19 900000.00 T= 12323.69 K progress 4.9 50 R -2623850.94 -1786569.51 -1637281.43 800000.00 T= 12250.165 K progress 5.0 51 R -2674482.20 -1817552.33 -1656929.86 800000.00 T= 12059.0 K progress 5.1 52 R -2744343.60 -1856406.56 -1687937.04 800000.00 T= 11661.965 K progress 5.2 53 R -2741708.64 -1857383.51 -1684325.13 800000.00 T= 11617.85 K progress 5.3 54 R -2714623.87 -1836322.34 -1678301.53 800000.00 T= 11529.62 K progress 5.4 55 R -2741708.64 -1857383.51 -1684325.13 800000.00 T= 11500.21 K progress 5.5 56 T -2799780.40 -1880846.28 -1718934.12 800000.00 T= 11456.095 K progress 5.6 57 R -2644353.20 -1846502.92 -1697850.27 900000.00 T= 11250.225 K progress 5.7 58 T -2657098.52 -1804640.68 -1652457.85 800000.00 T= 11161.995 K progress 5.8 59 R -2627998.10 -1794151.03 -1633847.07 800000.00 T= 11147.29 K progress 5.9 60 R -2627375.41 -1794151.03 -1633224.38 800000.00 T= 11132.585 K progress 6.0 61 R -2621800.72 -1794647.99 -1627152.73 800000.00 T= 11103.175 K progress 6.1 62 R -2495859.77 -1721460.12 -1574399.66 800000.00 T= 11059.06 K progress 6.2 63 R -2578098.72 -1773168.87 -1604929.84 800000.00 T= 11029.65 K progress 6.3 64 R -2604443.43 -1786288.73 -1618154.70 800000.00 T= 11014.945 K progress 6.4 65 R -2645039.35 -1799984.55 -1645054.80 800000.00 T= 10985.535 K progress 6.5 66 R -2781608.21 -1868003.55 -1713604.66 800000.00 T= 10956.125 K progress 6.6 67 R -2669302.67 -1810531.91 -1658770.76 800000.00 T= 10397.335 K progress 6.7 68 R -2655411.07 -1801377.03 -1654034.04 800000.00 T= 10353.22 K progress 6.8 69 R -2569264.85 -1765129.82 -1604135.03 800000.00 T= 10309.105 K progress 6.9 70 R -2657907.77 -1803873.73 -1654034.04 800000.00 T= 10279.695 K progress 7.0 71 R -2811737.95 -1887368.37 -1724369.58 800000.00 T= 10264.99 K progress 7.1 72 R -2805701.30 -1881858.69 -1723842.61 800000.00 T= 10235.58 K progress 7.2 73 R -2810380.67 -1880811.73 -1729568.94 800000.00 T= 9779.725 K progress 7.3 74 R -2801716.68 -1878561.42 -1723155.26 800000.00 T= 9662.085 K progress 7.4 75 R -2830159.52 -1901369.31 -1728790.21 800000.00 T= 9559.15 K progress 7.5 76 R -2829221.69 -1900431.48 -1728790.21 800000.00 T= 9353.28 K progress 7.6 77 R -2840610.23 -1901051.21 -1739559.02 800000.00 T= 9220.935 K progress 7.7 78 R -2707105.43 -1827837.36 -1679268.07 800000.00 T= 8926.835 K progress 7.8 79 R -2802803.98 -1876875.65 -1725928.32 800000.00 T= 8868.015 K progress 7.9 80 R -2830218.36 -1894985.28 -1735233.08 800000.00 T= 8853.31 K progress 8.0 81 R -2826934.45 -1897394.06 -1729540.39 800000.00 T= 8529.8 K progress 8.1 82 R -2814359.37 -1886148.09 -1728211.27 800000.00 T= 8456.275 K progress 8.2 83 T -2923942.44 -1880885.17 -1743057.27 700000.00 T= 8441.57 K progress 8.3 84 R -2887838.19 -1869384.62 -1718453.57 700000.00 T= 8412.16 K progress 8.4 85 R -2827885.75 -1834891.46 -1692994.29 700000.00 T= 8382.75 K progress 8.5 86 R -2840350.51 -1840746.30 -1699604.22 700000.00 T= 8338.635 K progress 8.6 87 R -2890798.27 -1862880.41 -1727917.87 700000.00 T= 8323.93 K progress 8.7 88 R -2846930.55 -1844839.95 -1702090.60 700000.00 T= 7926.895 K progress 8.8 89 R -2818439.72 -1820562.02 -1697877.70 700000.00 T= 7735.73 K progress 8.9 90 R -2853415.57 -1848509.88 -1704905.69 700000.00 T= 7559.27 K progress 9.0 91 R -2827793.73 -1834852.59 -1692941.15 700000.00 T= 7279.875 K progress 9.1 92 R -2853415.57 -1848509.88 -1704905.69 700000.00 T= 6441.69 K progress 9.2 93 R -2815445.06 -1820558.73 -1694886.33 700000.00 T= 6191.705 K progress 9.3 94 R -2807947.34 -1816981.09 -1690966.25 700000.00 T= 5588.8 K progress 9.4 95 R -2818396.58 -1822914.54 -1695482.04 700000.00 T= 5500.57 K progress 9.5 96 R -2843478.56 -1843593.60 -1699884.96 700000.00 T= 5427.045 K progress 9.6 97 R -2812127.45 -1820157.58 -1691969.87 700000.00 T= 5353.52 K progress 9.7 98 R -2809263.11 -1818078.35 -1691184.76 700000.00 T= 5191.765 K progress 9.8 99 R -2809459.98 -1817341.93 -1692118.05 700000.00 T= 5132.945 K progress 9.9 100 R -2836198.23 -1831998.69 -1704199.54 700000.00 T= 4941.78 K progress 10.0 101 R -2892156.17 -1864238.30 -1727917.87 700000.00 T= 4824.14 K progress 10.1 102 R -2891574.91 -1868208.23 -1723366.68 700000.00 T= 4618.27 K progress 10.2 103 R -2888389.60 -1868221.48 -1720168.12 700000.00 T= 4338.875 K progress 10.3 104 R -2889941.97 -1864566.88 -1725375.09 700000.00 T= 4250.645 K progress 10.4 105 R -2888574.48 -1868208.23 -1720366.25 700000.00 T= 3618.33 K progress 10.5 106 R -2864011.44 -1852673.76 -1711337.68 700000.00 T= 2971.31 K progress 10.6 107 R -2847552.45 -1845795.13 -1701757.32 700000.00 T= 2530.16 K progress 10.7 108 R -2852037.42 -1847315.67 -1704721.75 700000.00 T= 2441.93 K progress 10.8 109 R -2857973.09 -1847929.66 -1710043.43 700000.00 T= 2427.225 K progress 10.9 110 R -2886932.57 -1864339.34 -1722593.23 700000.00 T= 2338.995 K progress 11.0 111 R -2900034.84 -1872611.04 -1727423.80 700000.00 T= 2294.88 K progress 11.1 112 R -2911254.76 -1878011.95 -1733242.81 700000.00 T= 1897.845 K progress 11.2 113 R -2924520.87 -1881895.15 -1742625.72 700000.00 T= 1883.14 K progress 11.3 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom NH1 in the ARG 418 Missed atom NH2 in the ARG 418 0 - -1800437.92 -1329028.53 -1171409.40 700000.00 1 R -1883048.47 -1367816.38 -1215232.09 700000.00 T= 15000.0 K progress 0.1 2 T -2148387.41 -1301281.49 -1147105.91 300000.00 T= 14985.295 K progress 0.2 3 R -2128914.66 -1300875.58 -1128039.07 300000.00 T= 14911.77 K progress 0.3 4 T -1664616.91 -1305523.20 -1159093.71 800000.00 T= 14852.95 K progress 0.4 5 T -1437329.22 -1415706.64 -1321622.58 1300000.00 T= 14838.245 K progress 0.5 6 T -1470505.78 -1593006.10 -1477499.68 1600000.00 T= 14823.54 K progress 0.6 7 T -1428045.37 -1639659.96 -1488385.41 1700000.00 T= 14808.835 K progress 0.7 8 R -1471422.35 -1647573.39 -1523848.96 1700000.00 T= 14779.425 K progress 0.8 9 T -1003169.93 -1737476.41 -1565693.53 2300000.00 T= 14764.72 K progress 0.9 10 R -1448679.60 -1704413.42 -1544266.18 1800000.00 T= 14720.605 K progress 1.0 11 R -1851073.77 -1714226.90 -1536846.86 1400000.00 T= 14647.08 K progress 1.1 12 T -1852363.31 -1678716.85 -1573646.46 1400000.00 T= 14602.965 K progress 1.2 13 R -2155591.33 -1666509.27 -1489082.06 1000000.00 T= 14573.555 K progress 1.3 14 T -2333896.72 -1737171.98 -1496724.74 900000.00 T= 14514.735 K progress 1.4 15 T -2273976.00 -1877625.97 -1696350.03 1300000.00 T= 14455.915 K progress 1.5 16 R -2524475.20 -1954999.92 -1769475.28 1200000.00 T= 14382.39 K progress 1.6 17 R -2467409.99 -1916934.17 -1750475.82 1200000.00 T= 14352.98 K progress 1.7 18 T -2440914.33 -2015008.29 -1825906.05 1400000.00 T= 14220.635 K progress 1.8 19 T -2356830.82 -1745127.06 -1511703.76 900000.00 T= 14191.225 K progress 1.9 20 R -2379251.40 -1736090.14 -1543161.26 900000.00 T= 14102.995 K progress 2.0 21 R -2663168.32 -1825936.67 -1637231.65 800000.00 T= 14088.29 K progress 2.1 22 R -2649371.55 -1818030.46 -1631341.10 800000.00 T= 13985.355 K progress 2.2 23 R -2610530.06 -1878355.78 -1632174.28 900000.00 T= 13941.24 K progress 2.3 24 T -2965688.35 -2008948.94 -1756739.40 800000.00 T= 13926.535 K progress 2.4 25 T -2709141.09 -1932682.12 -1676458.97 900000.00 T= 13735.37 K progress 2.5 26 R -2738936.73 -1946263.31 -1692673.42 900000.00 T= 13676.55 K progress 2.6 27 R -2693110.53 -1863205.90 -1629904.63 800000.00 T= 13647.14 K progress 2.7 28 R -2690542.81 -1862576.00 -1627966.81 800000.00 T= 13632.435 K progress 2.8 29 R -2826406.28 -1897423.27 -1628983.00 700000.00 T= 13514.795 K progress 2.9 30 R -2480266.45 -1819437.30 -1660829.15 1000000.00 T= 13441.27 K progress 3.0 31 T -2533655.36 -1835854.84 -1697800.52 1000000.00 T= 13353.04 K progress 3.1 32 T -2521595.49 -1757541.24 -1564054.25 800000.00 T= 13323.63 K progress 3.2 33 R -2515368.70 -1731797.58 -1483571.12 700000.00 T= 13264.81 K progress 3.3 34 T -2503843.25 -1722847.17 -1480996.08 700000.00 T= 13235.4 K progress 3.4 35 T -2751491.46 -1933630.61 -1717860.85 900000.00 T= 13176.58 K progress 3.5 36 R -2744296.50 -1924145.44 -1720151.06 900000.00 T= 13117.76 K progress 3.6 37 T -2838269.82 -1840890.44 -1597379.37 600000.00 T= 13088.35 K progress 3.7 38 R -2853273.65 -1854876.98 -1598396.67 600000.00 T= 13073.645 K progress 3.8 39 R -2786741.78 -1789880.23 -1596861.55 600000.00 T= 13058.94 K progress 3.9 40 R -2856935.75 -1842944.23 -1613991.52 600000.00 T= 13014.825 K progress 4.0 41 T -2921348.28 -2002736.90 -1818611.38 900000.00 T= 13000.12 K progress 4.1 42 T -2854100.54 -1863462.52 -1690638.02 700000.00 T= 12985.415 K progress 4.2 43 T -2103946.00 -1895331.92 -1708614.08 1500000.00 T= 12911.89 K progress 4.3 44 R -2382416.02 -2091525.40 -1890890.62 1600000.00 T= 12867.775 K progress 4.4 45 R -2638536.92 -2146999.28 -1891537.64 1400000.00 T= 12823.66 K progress 4.5 46 R -2716147.80 -2178047.71 -1938100.09 1400000.00 T= 12779.545 K progress 4.6 47 R -2675543.57 -2188583.38 -1986960.19 1500000.00 T= 12764.84 K progress 4.7 48 R -2671039.12 -2182910.12 -1988129.00 1500000.00 T= 12735.43 K progress 4.8 49 T -3031134.51 -2186327.92 -1944806.59 1100000.00 T= 12720.725 K progress 4.9 50 T -2814854.93 -1993253.42 -1821601.51 1000000.00 T= 12617.79 K progress 5.0 51 R -2683882.81 -1969227.52 -1814655.28 1100000.00 T= 12588.38 K progress 5.1 52 R -2820327.85 -1994572.33 -1825755.52 1000000.00 T= 12573.675 K progress 5.2 53 R -2805794.07 -1988116.08 -1817677.99 1000000.00 T= 12426.625 K progress 5.3 54 T -2675182.16 -1955383.14 -1819799.02 1100000.00 T= 12411.92 K progress 5.4 55 T -2632185.16 -1991423.06 -1840762.10 1200000.00 T= 12264.87 K progress 5.5 56 T -2910911.96 -2086626.00 -1924285.96 1100000.00 T= 12250.165 K progress 5.6 57 R -2945650.86 -2197588.72 -1948062.14 1200000.00 T= 12206.05 K progress 5.7 58 T -3342053.73 -2301862.55 -2040191.18 1000000.00 T= 12117.82 K progress 5.8 59 R -3342053.73 -2301862.55 -2040191.18 1000000.00 T= 12014.885 K progress 5.9 60 R -3298958.36 -2274395.18 -2024563.18 1000000.00 T= 11794.31 K progress 6.0 61 R -3299306.30 -2274516.36 -2024789.94 1000000.00 T= 11706.08 K progress 6.1 62 R -3347376.51 -2298865.55 -2048510.96 1000000.00 T= 11573.735 K progress 6.2 63 R -3334613.35 -2295247.40 -2039365.96 1000000.00 T= 11323.75 K progress 6.3 64 R -3346649.65 -2295164.36 -2051485.29 1000000.00 T= 11235.52 K progress 6.4 65 T -3005676.61 -2074834.94 -1830841.67 900000.00 T= 11132.585 K progress 6.5 66 R -3005041.88 -2239851.58 -1965190.30 1200000.00 T= 11103.175 K progress 6.6 67 R -3002506.37 -2239851.58 -1962654.78 1200000.00 T= 11059.06 K progress 6.7 68 T -2963444.93 -2211581.58 -1951863.35 1200000.00 T= 11014.945 K progress 6.8 69 R -3005136.00 -2230644.37 -1974491.63 1200000.00 T= 10735.55 K progress 6.9 70 R -3004291.20 -2236272.54 -1968018.65 1200000.00 T= 10676.73 K progress 7.0 71 R -3004403.47 -2215723.28 -1988680.19 1200000.00 T= 10500.27 K progress 7.1 72 R -3017007.64 -2234190.27 -1982817.36 1200000.00 T= 10441.45 K progress 7.2 73 R -3037371.58 -2232167.14 -2005204.44 1200000.00 T= 10323.81 K progress 7.3 74 R -2996855.45 -2212107.49 -1984747.95 1200000.00 T= 10191.465 K progress 7.4 75 R -3045091.25 -2249246.76 -1995844.49 1200000.00 T= 10132.645 K progress 7.5 76 R -3012921.64 -2225136.21 -1987785.43 1200000.00 T= 9985.595 K progress 7.6 77 R -3165651.94 -2252843.54 -2012808.40 1100000.00 T= 9867.955 K progress 7.7 78 T -3028996.46 -2182158.63 -1946837.82 1100000.00 T= 9662.085 K progress 7.8 79 T -3117171.27 -1960252.55 -1756918.72 600000.00 T= 9470.92 K progress 7.9 80 R -3129106.72 -1967834.96 -1761271.76 600000.00 T= 9412.1 K progress 8.0 81 R -2990271.31 -1939185.18 -1751086.14 700000.00 T= 9250.345 K progress 8.1 82 R -3148767.48 -1974817.37 -1773950.11 600000.00 T= 9220.935 K progress 8.2 83 R -3148767.48 -1974817.37 -1773950.11 600000.00 T= 9191.525 K progress 8.3 84 R -3148767.48 -1974817.37 -1773950.11 600000.00 T= 8853.31 K progress 8.4 85 R -3150331.40 -1981099.68 -1769231.72 600000.00 T= 8720.965 K progress 8.5 86 T -3142058.64 -1966925.81 -1775132.83 600000.00 T= 8676.85 K progress 8.6 87 T -3032478.68 -2033456.72 -1799021.96 800000.00 T= 8662.145 K progress 8.7 88 R -3039730.09 -2033518.60 -1806211.49 800000.00 T= 8647.44 K progress 8.8 89 T -2985954.00 -1972506.95 -1813447.05 800000.00 T= 8573.915 K progress 8.9 90 R -2992355.07 -1971793.50 -1820561.57 800000.00 T= 8559.21 K progress 9.0 91 T -3160697.74 -1982331.52 -1778366.23 600000.00 T= 8456.275 K progress 9.1 92 R -3160540.94 -1981739.66 -1778801.28 600000.00 T= 8338.635 K progress 9.2 93 R -3160695.58 -1985454.15 -1775241.43 600000.00 T= 8176.88 K progress 9.3 94 R -3167484.66 -1989440.78 -1778043.88 600000.00 T= 8103.355 K progress 9.4 95 T -3200534.75 -2180278.37 -1920256.38 900000.00 T= 8000.42 K progress 9.5 96 R -3224586.46 -2182991.45 -1941595.01 900000.00 T= 7897.485 K progress 9.6 97 R -3363137.11 -2210822.83 -1952314.28 800000.00 T= 6691.675 K progress 9.7 98 T -3318942.22 -2062355.53 -1856586.70 600000.00 T= 6382.87 K progress 9.8 99 R -3319218.16 -2062355.53 -1856862.63 600000.00 T= 5941.72 K progress 9.9 100 R -3327196.57 -2064270.17 -1862926.40 600000.00 T= 5838.785 K progress 10.0 101 R -3344929.45 -2071002.24 -1873927.20 600000.00 T= 5765.26 K progress 10.1 102 R -3316093.53 -2057774.35 -1858319.18 600000.00 T= 5647.62 K progress 10.2 103 R -3279997.24 -2040152.38 -1839844.85 600000.00 T= 4985.895 K progress 10.3 104 R -3351022.48 -2086890.01 -1864132.46 600000.00 T= 4456.515 K progress 10.4 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Fri Oct 23 16:39:17 2026 ['prot-na_505.pdb', 'prot-na_12277.pdb', 'prot-na_14629.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_505.pdb dir: /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/ file: prot-na_505.pdb find `pwd` -iname prot-na_505.pdb copy /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_15/prot-na_505.pdb to /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_12277.pdb dir: /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/ file: prot-na_12277.pdb find `pwd` -iname prot-na_12277.pdb copy /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_15/prot-na_12277.pdb to /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_14629.pdb dir: /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/ file: prot-na_14629.pdb find `pwd` -iname prot-na_14629.pdb copy /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3/prot-na_15/prot-na_14629.pdb to /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb run_mc::OK! = stderr empty 2026-10-23 16:53:56 MC (refinement) end 2026-10-23 16:53:56 OK 2026-10-23 16:53:56 Set finished status of 73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3