2026-07-26 21:02:02 NPdock start 2026-07-26 21:02:02 ver: server 2026-07-26 21:02:02 mode: 11111 2026-07-26 21:02:02 is RNA? 1 2026-07-26 21:02:02 Interface: prot: '' na: '' 2026-07-26 21:02:02 Curr dir:/home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/ 2026-07-26 21:02:02 GRAMM in progress... 2026-07-26 21:02:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-07-26 22:11:33 GRAMM done 2026-07-26 22:11:33 DARS scoring in progress... 2026-07-26 22:11:33 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-07-26 22:11:34 DARS start [DARS_potential_v3_scoring.py] 2026-07-26 22:11:34 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-07-26 22:11:35 1/20000 na-prot_1000.pdb -3491434.00 2026-07-26 22:11:53 100/20000 na-prot_94.pdb -3361151.59 2026-07-26 22:12:12 200/20000 na-prot_194.pdb -2692249.58 2026-07-26 22:12:32 300/20000 na-prot_294.pdb -3553865.60 2026-07-26 22:12:50 400/20000 na-prot_394.pdb -2747800.74 2026-07-26 22:13:09 500/20000 na-prot_494.pdb -2848951.60 2026-07-26 22:13:27 600/20000 na-prot_594.pdb -2501165.04 2026-07-26 22:13:45 700/20000 na-prot_694.pdb -2153619.05 2026-07-26 22:14:03 800/20000 na-prot_794.pdb -4753940.71 2026-07-26 22:14:22 900/20000 na-prot_894.pdb -2822758.50 2026-07-26 22:14:40 1000/20000 na-prot_994.pdb -3297593.68 2026-07-26 22:14:58 1100/20000 na-prot_1100.pdb -2674424.97 2026-07-26 22:15:17 1200/20000 na-prot_1200.pdb -2254570.91 2026-07-26 22:15:35 1300/20000 na-prot_1300.pdb -2712587.93 2026-07-26 22:15:53 1400/20000 na-prot_1400.pdb -2548358.11 2026-07-26 22:16:12 1500/20000 na-prot_1500.pdb -1988457.13 2026-07-26 22:16:30 1600/20000 na-prot_1600.pdb -3059350.11 2026-07-26 22:16:49 1700/20000 na-prot_1700.pdb -1876559.76 2026-07-26 22:17:10 1800/20000 na-prot_1800.pdb -2573892.07 2026-07-26 22:17:29 1900/20000 na-prot_1900.pdb -3558038.83 2026-07-26 22:17:48 2000/20000 na-prot_2000.pdb -2343467.80 2026-07-26 22:18:06 2100/20000 na-prot_2100.pdb -1579945.73 2026-07-26 22:18:25 2200/20000 na-prot_2200.pdb -2336597.98 2026-07-26 22:18:43 2300/20000 na-prot_2300.pdb -1756878.30 2026-07-26 22:19:02 2400/20000 na-prot_2400.pdb -1714542.00 2026-07-26 22:19:20 2500/20000 na-prot_2500.pdb -2434696.52 2026-07-26 22:19:39 2600/20000 na-prot_2600.pdb -2166037.57 2026-07-26 22:19:57 2700/20000 na-prot_2700.pdb -2419183.10 2026-07-26 22:20:16 2800/20000 na-prot_2800.pdb -4203763.00 2026-07-26 22:20:34 2900/20000 na-prot_2900.pdb -3258121.86 2026-07-26 22:20:52 3000/20000 na-prot_3000.pdb -3880674.95 2026-07-26 22:21:11 3100/20000 na-prot_3100.pdb -2839536.90 2026-07-26 22:21:29 3200/20000 na-prot_3200.pdb -2171874.53 2026-07-26 22:21:47 3300/20000 na-prot_3300.pdb -2397276.99 2026-07-26 22:22:06 3400/20000 na-prot_3400.pdb -3116980.54 2026-07-26 22:22:24 3500/20000 na-prot_3500.pdb -3113988.83 2026-07-26 22:22:42 3600/20000 na-prot_3600.pdb -2118751.06 2026-07-26 22:23:00 3700/20000 na-prot_3700.pdb -1827000.54 2026-07-26 22:23:18 3800/20000 na-prot_3800.pdb -3457715.90 2026-07-26 22:23:36 3900/20000 na-prot_3900.pdb -2083605.36 2026-07-26 22:23:54 4000/20000 na-prot_4000.pdb -2166269.98 2026-07-26 22:24:12 4100/20000 na-prot_4100.pdb -1547426.13 2026-07-26 22:24:30 4200/20000 na-prot_4200.pdb -2320258.34 2026-07-26 22:24:48 4300/20000 na-prot_4300.pdb -2102305.90 2026-07-26 22:25:06 4400/20000 na-prot_4400.pdb -2513713.54 2026-07-26 22:25:24 4500/20000 na-prot_4500.pdb -3371680.91 2026-07-26 22:25:41 4600/20000 na-prot_4600.pdb -2329837.34 2026-07-26 22:25:59 4700/20000 na-prot_4700.pdb -2252723.31 2026-07-26 22:26:17 4800/20000 na-prot_4800.pdb -1889640.81 2026-07-26 22:26:35 4900/20000 na-prot_4900.pdb -2716133.07 2026-07-26 22:26:53 5000/20000 na-prot_5000.pdb -2071697.60 2026-07-26 22:27:11 5100/20000 na-prot_5100.pdb -1700806.71 2026-07-26 22:27:29 5200/20000 na-prot_5200.pdb -2094291.47 2026-07-26 22:27:47 5300/20000 na-prot_5300.pdb -1726819.93 2026-07-26 22:28:04 5400/20000 na-prot_5400.pdb -2628379.17 2026-07-26 22:28:22 5500/20000 na-prot_5500.pdb -1602227.25 2026-07-26 22:28:40 5600/20000 na-prot_5600.pdb -1720673.75 2026-07-26 22:28:58 5700/20000 na-prot_5700.pdb -1436205.77 2026-07-26 22:29:16 5800/20000 na-prot_5800.pdb -2233494.44 2026-07-26 22:29:34 5900/20000 na-prot_5900.pdb -2226905.12 2026-07-26 22:29:51 6000/20000 na-prot_6000.pdb -1584512.77 2026-07-26 22:30:09 6100/20000 na-prot_6100.pdb -1406188.35 2026-07-26 22:30:28 6200/20000 na-prot_6200.pdb -1822066.74 2026-07-26 22:30:45 6300/20000 na-prot_6300.pdb -2281630.78 2026-07-26 22:31:03 6400/20000 na-prot_6400.pdb -2486487.78 2026-07-26 22:31:21 6500/20000 na-prot_6500.pdb -3322634.77 2026-07-26 22:31:39 6600/20000 na-prot_6600.pdb -1531395.16 2026-07-26 22:31:57 6700/20000 na-prot_6700.pdb -2892366.67 2026-07-26 22:32:15 6800/20000 na-prot_6800.pdb -3396287.67 2026-07-26 22:32:33 6900/20000 na-prot_6900.pdb -2083725.75 2026-07-26 22:32:51 7000/20000 na-prot_7000.pdb -2497680.58 2026-07-26 22:33:09 7100/20000 na-prot_7100.pdb -1490904.60 2026-07-26 22:33:27 7200/20000 na-prot_7200.pdb -2159674.64 2026-07-26 22:33:45 7300/20000 na-prot_7300.pdb -1892890.55 2026-07-26 22:34:03 7400/20000 na-prot_7400.pdb -1912851.70 2026-07-26 22:34:21 7500/20000 na-prot_7500.pdb -1786293.41 2026-07-26 22:34:38 7600/20000 na-prot_7600.pdb -1807951.78 2026-07-26 22:34:56 7700/20000 na-prot_7700.pdb -2313545.25 2026-07-26 22:35:14 7800/20000 na-prot_7800.pdb -1731816.17 2026-07-26 22:35:32 7900/20000 na-prot_7900.pdb -2178865.66 2026-07-26 22:35:50 8000/20000 na-prot_8000.pdb -1950711.07 2026-07-26 22:36:08 8100/20000 na-prot_8100.pdb -1904690.02 2026-07-26 22:36:26 8200/20000 na-prot_8200.pdb -1952804.29 2026-07-26 22:36:44 8300/20000 na-prot_8300.pdb -2823625.77 2026-07-26 22:37:01 8400/20000 na-prot_8400.pdb -1914805.52 2026-07-26 22:37:19 8500/20000 na-prot_8500.pdb -1639158.48 2026-07-26 22:37:37 8600/20000 na-prot_8600.pdb -2332994.10 2026-07-26 22:37:55 8700/20000 na-prot_8700.pdb -1702451.46 2026-07-26 22:38:13 8800/20000 na-prot_8800.pdb -3699511.50 2026-07-26 22:38:31 8900/20000 na-prot_8900.pdb -2112968.27 2026-07-26 22:38:49 9000/20000 na-prot_9000.pdb -1233039.38 2026-07-26 22:39:07 9100/20000 na-prot_9100.pdb -1974091.94 2026-07-26 22:39:25 9200/20000 na-prot_9200.pdb -1963991.15 2026-07-26 22:39:43 9300/20000 na-prot_9300.pdb -2422470.28 2026-07-26 22:40:01 9400/20000 na-prot_9400.pdb -1468318.87 2026-07-26 22:40:18 9500/20000 na-prot_9500.pdb -2057547.89 2026-07-26 22:40:36 9600/20000 na-prot_9600.pdb -2384160.30 2026-07-26 22:40:54 9700/20000 na-prot_9700.pdb -1941219.53 2026-07-26 22:41:12 9800/20000 na-prot_9800.pdb -2056056.78 2026-07-26 22:41:30 9900/20000 na-prot_9900.pdb -2074168.87 2026-07-26 22:41:48 10000/20000 na-prot_10000.pdb -2179581.38 2026-07-26 22:42:06 10100/20000 na-prot_10100.pdb -2292396.73 2026-07-26 22:42:24 10200/20000 na-prot_10200.pdb -2262279.67 2026-07-26 22:42:43 10300/20000 na-prot_10300.pdb -1777317.52 2026-07-26 22:43:01 10400/20000 na-prot_10400.pdb -3485974.64 2026-07-26 22:43:19 10500/20000 na-prot_10500.pdb -1854758.90 2026-07-26 22:43:37 10600/20000 na-prot_10600.pdb -3135070.49 2026-07-26 22:43:55 10700/20000 na-prot_10700.pdb -1791643.93 2026-07-26 22:44:13 10800/20000 na-prot_10800.pdb -2129931.56 2026-07-26 22:44:31 10900/20000 na-prot_10900.pdb -3150402.06 2026-07-26 22:44:49 11000/20000 na-prot_11000.pdb -2530492.17 2026-07-26 22:45:06 11100/20000 na-prot_11100.pdb -2404117.05 2026-07-26 22:45:24 11200/20000 na-prot_11200.pdb -3199331.60 2026-07-26 22:45:42 11300/20000 na-prot_11300.pdb -2711207.14 2026-07-26 22:46:00 11400/20000 na-prot_11400.pdb -2087055.65 2026-07-26 22:46:18 11500/20000 na-prot_11500.pdb -2826478.26 2026-07-26 22:46:35 11600/20000 na-prot_11600.pdb -2099274.03 2026-07-26 22:46:53 11700/20000 na-prot_11700.pdb -2295614.59 2026-07-26 22:47:11 11800/20000 na-prot_11800.pdb -1931394.96 2026-07-26 22:47:29 11900/20000 na-prot_11900.pdb -1955909.76 2026-07-26 22:47:47 12000/20000 na-prot_12000.pdb -2132242.82 2026-07-26 22:48:05 12100/20000 na-prot_12100.pdb -1744269.64 2026-07-26 22:48:23 12200/20000 na-prot_12200.pdb -1895951.61 2026-07-26 22:48:41 12300/20000 na-prot_12300.pdb -1869938.80 2026-07-26 22:48:59 12400/20000 na-prot_12400.pdb -4410094.43 2026-07-26 22:49:17 12500/20000 na-prot_12500.pdb -2142439.63 2026-07-26 22:49:35 12600/20000 na-prot_12600.pdb -2088691.28 2026-07-26 22:49:53 12700/20000 na-prot_12700.pdb -2850821.88 2026-07-26 22:50:10 12800/20000 na-prot_12800.pdb -1771811.87 2026-07-26 22:50:28 12900/20000 na-prot_12900.pdb -1640436.66 2026-07-26 22:50:46 13000/20000 na-prot_13000.pdb -3885172.17 2026-07-26 22:51:04 13100/20000 na-prot_13100.pdb -1815438.04 2026-07-26 22:51:21 13200/20000 na-prot_13200.pdb -1994927.68 2026-07-26 22:51:39 13300/20000 na-prot_13300.pdb -2223768.17 2026-07-26 22:51:57 13400/20000 na-prot_13400.pdb -2389513.93 2026-07-26 22:52:15 13500/20000 na-prot_13500.pdb -1901590.14 2026-07-26 22:52:33 13600/20000 na-prot_13600.pdb -1853115.06 2026-07-26 22:52:51 13700/20000 na-prot_13700.pdb -1823480.83 2026-07-26 22:53:09 13800/20000 na-prot_13800.pdb -1858359.99 2026-07-26 22:53:26 13900/20000 na-prot_13900.pdb -1595355.40 2026-07-26 22:53:44 14000/20000 na-prot_14000.pdb -1802531.64 2026-07-26 22:54:02 14100/20000 na-prot_14100.pdb -1304102.66 2026-07-26 22:54:20 14200/20000 na-prot_14200.pdb -1882876.50 2026-07-26 22:54:38 14300/20000 na-prot_14300.pdb -1788810.26 2026-07-26 22:54:56 14400/20000 na-prot_14400.pdb -2373343.76 2026-07-26 22:55:14 14500/20000 na-prot_14500.pdb -2476653.09 2026-07-26 22:55:32 14600/20000 na-prot_14600.pdb -1764247.43 2026-07-26 22:55:50 14700/20000 na-prot_14700.pdb -2269504.54 2026-07-26 22:56:07 14800/20000 na-prot_14800.pdb -2182318.49 2026-07-26 22:56:25 14900/20000 na-prot_14900.pdb -2261487.14 2026-07-26 22:56:43 15000/20000 na-prot_15000.pdb -2063828.50 2026-07-26 22:57:01 15100/20000 na-prot_15100.pdb -1672940.81 2026-07-26 22:57:19 15200/20000 na-prot_15200.pdb -2108052.95 2026-07-26 22:57:37 15300/20000 na-prot_15300.pdb -2140952.92 2026-07-26 22:57:54 15400/20000 na-prot_15400.pdb -1459931.49 2026-07-26 22:58:12 15500/20000 na-prot_15500.pdb -2299715.80 2026-07-26 22:58:30 15600/20000 na-prot_15600.pdb -1869857.35 2026-07-26 22:58:48 15700/20000 na-prot_15700.pdb -2223855.81 2026-07-26 22:59:06 15800/20000 na-prot_15800.pdb -2172163.77 2026-07-26 22:59:24 15900/20000 na-prot_15900.pdb -1910276.80 2026-07-26 22:59:43 16000/20000 na-prot_16000.pdb -5525077.59 2026-07-26 23:00:03 16100/20000 na-prot_16100.pdb -2018727.77 2026-07-26 23:00:22 16200/20000 na-prot_16200.pdb -1142753.17 2026-07-26 23:00:40 16300/20000 na-prot_16300.pdb -1696821.65 2026-07-26 23:00:57 16400/20000 na-prot_16400.pdb -1241495.27 2026-07-26 23:01:15 16500/20000 na-prot_16500.pdb -2898500.41 2026-07-26 23:01:33 16600/20000 na-prot_16600.pdb -1540627.93 2026-07-26 23:01:51 16700/20000 na-prot_16700.pdb -2335196.66 2026-07-26 23:02:09 16800/20000 na-prot_16800.pdb -2311385.93 2026-07-26 23:02:27 16900/20000 na-prot_16900.pdb -1238552.57 2026-07-26 23:02:44 17000/20000 na-prot_17000.pdb -2488295.53 2026-07-26 23:03:02 17100/20000 na-prot_17100.pdb -3102957.44 2026-07-26 23:03:20 17200/20000 na-prot_17200.pdb -2006645.17 2026-07-26 23:03:38 17300/20000 na-prot_17300.pdb -2418478.64 2026-07-26 23:03:56 17400/20000 na-prot_17400.pdb -2488079.41 2026-07-26 23:04:14 17500/20000 na-prot_17500.pdb -1428262.11 2026-07-26 23:04:31 17600/20000 na-prot_17600.pdb -1788431.51 2026-07-26 23:04:49 17700/20000 na-prot_17700.pdb -1951399.76 2026-07-26 23:05:07 17800/20000 na-prot_17800.pdb -1721014.40 2026-07-26 23:05:24 17900/20000 na-prot_17900.pdb -2112431.69 2026-07-26 23:05:43 18000/20000 na-prot_18000.pdb -2216784.71 2026-07-26 23:06:01 18100/20000 na-prot_18100.pdb -891545.31 2026-07-26 23:06:18 18200/20000 na-prot_18200.pdb -2916356.85 2026-07-26 23:06:36 18300/20000 na-prot_18300.pdb -2323902.69 2026-07-26 23:06:54 18400/20000 na-prot_18400.pdb -1923930.23 2026-07-26 23:07:12 18500/20000 na-prot_18500.pdb -2016503.25 2026-07-26 23:07:30 18600/20000 na-prot_18600.pdb -3081627.87 2026-07-26 23:07:48 18700/20000 na-prot_18700.pdb -2147120.78 2026-07-26 23:08:05 18800/20000 na-prot_18800.pdb -2528924.80 2026-07-26 23:08:24 18900/20000 na-prot_18900.pdb -2104120.69 2026-07-26 23:08:41 19000/20000 na-prot_19000.pdb -1581938.37 2026-07-26 23:08:59 19100/20000 na-prot_19100.pdb -1766826.23 2026-07-26 23:09:17 19200/20000 na-prot_19200.pdb -3181036.67 2026-07-26 23:09:35 19300/20000 na-prot_19300.pdb -2755226.32 2026-07-26 23:09:52 19400/20000 na-prot_19400.pdb -1670129.12 2026-07-26 23:10:10 19500/20000 na-prot_19500.pdb -4101795.75 2026-07-26 23:10:28 19600/20000 na-prot_19600.pdb -995896.64 2026-07-26 23:10:46 19700/20000 na-prot_19700.pdb -2215312.03 2026-07-26 23:11:04 19800/20000 na-prot_19800.pdb -2437129.93 2026-07-26 23:11:22 19900/20000 na-prot_19900.pdb -3071582.49 2026-07-26 23:11:40 20000/20000 na-prot_20000.pdb -1926303.30 2026-07-26 23:11:40 DARS scoring end 2026-07-26 23:11:40 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-26 23:11:40 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-26 23:11:40 100 best scored structures 2026-07-26 23:11:40 1 na-prot_18710.pdb -7033252.85 2026-07-26 23:11:40 2 na-prot_1725.pdb -6883439.75 2026-07-26 23:11:40 3 na-prot_736.pdb -6535708.68 2026-07-26 23:11:40 4 na-prot_5325.pdb -6101545.71 2026-07-26 23:11:40 5 na-prot_1320.pdb -5551015.57 2026-07-26 23:11:40 6 na-prot_16000.pdb -5525077.59 2026-07-26 23:11:40 7 na-prot_9231.pdb -5489373.06 2026-07-26 23:11:40 8 na-prot_4975.pdb -5441248.94 2026-07-26 23:11:40 9 na-prot_19374.pdb -5434544.31 2026-07-26 23:11:40 10 na-prot_6336.pdb -5419511.82 2026-07-26 23:11:40 11 na-prot_11051.pdb -5382500.42 2026-07-26 23:11:40 12 na-prot_2079.pdb -5329091.33 2026-07-26 23:11:40 13 na-prot_11869.pdb -5324143.76 2026-07-26 23:11:40 14 na-prot_11836.pdb -5313974.76 2026-07-26 23:11:40 15 na-prot_1542.pdb -5309248.76 2026-07-26 23:11:40 16 na-prot_230.pdb -5275003.35 2026-07-26 23:11:40 17 na-prot_1084.pdb -5209684.84 2026-07-26 23:11:40 18 na-prot_11218.pdb -5170221.72 2026-07-26 23:11:40 19 na-prot_7394.pdb -5150884.97 2026-07-26 23:11:40 20 na-prot_4376.pdb -5148691.8 2026-07-26 23:11:40 21 na-prot_2085.pdb -5123983.57 2026-07-26 23:11:40 22 na-prot_1955.pdb -5122779.62 2026-07-26 23:11:40 23 na-prot_11082.pdb -5122366.54 2026-07-26 23:11:40 24 na-prot_2120.pdb -5105195.8 2026-07-26 23:11:40 25 na-prot_6145.pdb -5097141.23 2026-07-26 23:11:40 26 na-prot_1501.pdb -5092026.3 2026-07-26 23:11:40 27 na-prot_2261.pdb -5079352.18 2026-07-26 23:11:40 28 na-prot_2504.pdb -5074446.94 2026-07-26 23:11:40 29 na-prot_2538.pdb -5073342.53 2026-07-26 23:11:40 30 na-prot_1592.pdb -5067177.58 2026-07-26 23:11:40 31 na-prot_6683.pdb -5051097.15 2026-07-26 23:11:40 32 na-prot_11089.pdb -5042985.71 2026-07-26 23:11:40 33 na-prot_5614.pdb -5025785.55 2026-07-26 23:11:40 34 na-prot_17434.pdb -5025344.84 2026-07-26 23:11:40 35 na-prot_461.pdb -5015662.93 2026-07-26 23:11:40 36 na-prot_1579.pdb -5005128.8 2026-07-26 23:11:40 37 na-prot_1262.pdb -5002331.99 2026-07-26 23:11:40 38 na-prot_1377.pdb -4984084.21 2026-07-26 23:11:40 39 na-prot_13524.pdb -4972392.18 2026-07-26 23:11:40 40 na-prot_10583.pdb -4961538.29 2026-07-26 23:11:40 41 na-prot_12184.pdb -4953999.07 2026-07-26 23:11:40 42 na-prot_1444.pdb -4947150.31 2026-07-26 23:11:40 43 na-prot_12241.pdb -4932603.15 2026-07-26 23:11:40 44 na-prot_18658.pdb -4915811.5 2026-07-26 23:11:40 45 na-prot_7.pdb -4912417.52 2026-07-26 23:11:40 46 na-prot_960.pdb -4905798.67 2026-07-26 23:11:40 47 na-prot_967.pdb -4904804.54 2026-07-26 23:11:40 48 na-prot_1541.pdb -4904079.32 2026-07-26 23:11:40 49 na-prot_1248.pdb -4903889.81 2026-07-26 23:11:40 50 na-prot_2182.pdb -4900700.33 2026-07-26 23:11:40 51 na-prot_3015.pdb -4887779.73 2026-07-26 23:11:40 52 na-prot_17707.pdb -4879793.56 2026-07-26 23:11:40 53 na-prot_391.pdb -4872110.81 2026-07-26 23:11:40 54 na-prot_3250.pdb -4869481.14 2026-07-26 23:11:40 55 na-prot_411.pdb -4866872.54 2026-07-26 23:11:40 56 na-prot_2187.pdb -4861672.12 2026-07-26 23:11:40 57 na-prot_11574.pdb -4848090.71 2026-07-26 23:11:40 58 na-prot_791.pdb -4842616.21 2026-07-26 23:11:40 59 na-prot_2639.pdb -4825058.31 2026-07-26 23:11:40 60 na-prot_718.pdb -4796000.35 2026-07-26 23:11:40 61 na-prot_1182.pdb -4781152.89 2026-07-26 23:11:40 62 na-prot_218.pdb -4772579.4 2026-07-26 23:11:40 63 na-prot_674.pdb -4767941.72 2026-07-26 23:11:40 64 na-prot_3944.pdb -4760365.08 2026-07-26 23:11:40 65 na-prot_794.pdb -4753940.71 2026-07-26 23:11:40 66 na-prot_2564.pdb -4753829.03 2026-07-26 23:11:40 67 na-prot_2306.pdb -4742592.11 2026-07-26 23:11:40 68 na-prot_5412.pdb -4738122.14 2026-07-26 23:11:40 69 na-prot_1344.pdb -4732366.6 2026-07-26 23:11:40 70 na-prot_274.pdb -4722216.48 2026-07-26 23:11:40 71 na-prot_59.pdb -4721690.02 2026-07-26 23:11:40 72 na-prot_4511.pdb -4717057.1 2026-07-26 23:11:40 73 na-prot_1436.pdb -4711850.46 2026-07-26 23:11:40 74 na-prot_101.pdb -4705167.85 2026-07-26 23:11:40 75 na-prot_2872.pdb -4699104.74 2026-07-26 23:11:40 76 na-prot_10188.pdb -4697094.9 2026-07-26 23:11:40 77 na-prot_19444.pdb -4678048.45 2026-07-26 23:11:40 78 na-prot_748.pdb -4673333.29 2026-07-26 23:11:40 79 na-prot_25.pdb -4659725.84 2026-07-26 23:11:40 80 na-prot_1333.pdb -4652762.57 2026-07-26 23:11:40 81 na-prot_12395.pdb -4642409.84 2026-07-26 23:11:40 82 na-prot_4152.pdb -4638050.92 2026-07-26 23:11:40 83 na-prot_106.pdb -4630944.53 2026-07-26 23:11:40 84 na-prot_4124.pdb -4622986.76 2026-07-26 23:11:40 85 na-prot_2854.pdb -4620443.11 2026-07-26 23:11:40 86 na-prot_4674.pdb -4617646.84 2026-07-26 23:11:40 87 na-prot_4006.pdb -4616334.31 2026-07-26 23:11:40 88 na-prot_7948.pdb -4611506.02 2026-07-26 23:11:40 89 na-prot_1878.pdb -4608202.55 2026-07-26 23:11:40 90 na-prot_2046.pdb -4597963.79 2026-07-26 23:11:40 91 na-prot_6185.pdb -4594763.73 2026-07-26 23:11:40 92 na-prot_340.pdb -4590657.36 2026-07-26 23:11:40 93 na-prot_15716.pdb -4585999.03 2026-07-26 23:11:40 94 na-prot_14580.pdb -4584871.38 2026-07-26 23:11:40 95 na-prot_1297.pdb -4583672.35 2026-07-26 23:11:40 96 na-prot_12424.pdb -4583588.84 2026-07-26 23:11:40 97 na-prot_16072.pdb -4583366.31 2026-07-26 23:11:40 98 na-prot_3012.pdb -4581323.77 2026-07-26 23:11:40 99 na-prot_2043.pdb -4579423.0 2026-07-26 23:11:40 100 na-prot_9752.pdb -4575302.44 2026-07-26 23:11:40 Chains: B 2026-07-26 23:11:53 100 best scored structures 2026-07-26 23:11:53 GRAMM analysis selected for further analysis: prot-na_10 2026-07-26 23:11:53 Cluster #1 with 11 structures 2026-07-26 23:11:53 1 na-prot_6336.pdb -5419511.82 2026-07-26 23:11:53 2 na-prot_11051.pdb -5382500.42 2026-07-26 23:11:53 3 na-prot_4376.pdb -5148691.8 2026-07-26 23:11:53 4 na-prot_1955.pdb -5122779.62 2026-07-26 23:11:53 5 na-prot_960.pdb -4905798.67 2026-07-26 23:11:53 6 na-prot_3015.pdb -4887779.73 2026-07-26 23:11:53 7 na-prot_59.pdb -4721690.02 2026-07-26 23:11:53 8 na-prot_2872.pdb -4699104.74 2026-07-26 23:11:53 9 na-prot_4006.pdb -4616334.31 2026-07-26 23:11:53 10 na-prot_340.pdb -4590657.36 2026-07-26 23:11:53 11 na-prot_12424.pdb -4583588.84 2026-07-26 23:11:53 Cluster #2 with 8 structures 2026-07-26 23:11:53 1 na-prot_2538.pdb -5073342.53 2026-07-26 23:11:53 2 na-prot_10583.pdb -4961538.29 2026-07-26 23:11:53 3 na-prot_2182.pdb -4900700.33 2026-07-26 23:11:53 4 na-prot_2639.pdb -4825058.31 2026-07-26 23:11:53 5 na-prot_794.pdb -4753940.71 2026-07-26 23:11:53 6 na-prot_1344.pdb -4732366.6 2026-07-26 23:11:53 7 na-prot_4674.pdb -4617646.84 2026-07-26 23:11:53 8 na-prot_14580.pdb -4584871.38 2026-07-26 23:11:53 Cluster #3 with 7 structures 2026-07-26 23:11:53 1 na-prot_4975.pdb -5441248.94 2026-07-26 23:11:53 2 na-prot_7394.pdb -5150884.97 2026-07-26 23:11:53 3 na-prot_11082.pdb -5122366.54 2026-07-26 23:11:53 4 na-prot_1501.pdb -5092026.3 2026-07-26 23:11:53 5 na-prot_967.pdb -4904804.54 2026-07-26 23:11:53 6 na-prot_718.pdb -4796000.35 2026-07-26 23:11:53 7 na-prot_674.pdb -4767941.72 2026-07-26 23:11:53 Cluster #4 with 6 structures 2026-07-26 23:11:53 1 na-prot_11218.pdb -5170221.72 2026-07-26 23:11:53 2 na-prot_2120.pdb -5105195.8 2026-07-26 23:11:53 3 na-prot_2504.pdb -5074446.94 2026-07-26 23:11:53 4 na-prot_1377.pdb -4984084.21 2026-07-26 23:11:53 5 na-prot_791.pdb -4842616.21 2026-07-26 23:11:53 6 na-prot_2046.pdb -4597963.79 2026-07-26 23:11:53 Cluster #5 with 6 structures 2026-07-26 23:11:53 1 na-prot_230.pdb -5275003.35 2026-07-26 23:11:53 2 na-prot_1592.pdb -5067177.58 2026-07-26 23:11:53 3 na-prot_13524.pdb -4972392.18 2026-07-26 23:11:53 4 na-prot_12241.pdb -4932603.15 2026-07-26 23:11:53 5 na-prot_748.pdb -4673333.29 2026-07-26 23:11:53 6 na-prot_106.pdb -4630944.53 2026-07-26 23:11:53 Cluster #6 with 5 structures 2026-07-26 23:11:53 1 na-prot_1320.pdb -5551015.57 2026-07-26 23:11:53 2 na-prot_19374.pdb -5434544.31 2026-07-26 23:11:53 3 na-prot_1542.pdb -5309248.76 2026-07-26 23:11:53 4 na-prot_2854.pdb -4620443.11 2026-07-26 23:11:53 5 na-prot_6185.pdb -4594763.73 2026-07-26 23:11:53 Sent to refinement: clusters_found|na-prot_6336.pdb|na-prot_2538.pdb|na-prot_4975.pdb 2026-07-26 23:11:53 Sent to refinement: clusters_found|na-prot_6336.pdb|na-prot_2538.pdb|na-prot_4975.pdb 2026-07-26 23:11:53 DARS clustering end 2026-07-26 23:11:53 MC (refinement) init 2026-07-26 23:11:53 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/ 2026-07-26 23:11:53 Refinement of #1 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_6336.pdb 2026-07-26 23:11:53 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb 2026-07-26 23:16:04 Refinement of #2 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_2538.pdb 2026-07-26 23:16:04 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb 2026-07-26 23:20:02 Refinement of #3 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_4975.pdb 2026-07-26 23:20:02 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb 2026-07-26 23:24:14 start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain A has not P atom 0 - -1094674.34 -2525413.90 -2269260.44 3700000.00 1 R -2331006.29 -2542481.60 -2288524.69 2500000.00 T= 15000.0 K progress 0.1 2 R -2591250.54 -2473935.60 -2217314.95 2100000.00 T= 14970.59 K progress 0.2 3 T -2840477.19 -2567405.00 -2273072.19 2000000.00 T= 14926.475 K progress 0.3 4 T -2963964.25 -2579749.01 -2384215.24 2000000.00 T= 14882.36 K progress 0.4 5 T -3020866.35 -2517589.25 -2303277.10 1800000.00 T= 14867.655 K progress 0.5 6 R -2552948.82 -2527513.25 -2325435.58 2300000.00 T= 14750.015 K progress 0.6 7 R -2548395.16 -2524537.90 -2323857.26 2300000.00 T= 14735.31 K progress 0.7 8 T -2668514.33 -2530121.27 -2338393.06 2200000.00 T= 14661.785 K progress 0.8 9 R -2567968.23 -2653976.21 -2413992.02 2500000.00 T= 14647.08 K progress 0.9 10 R -2789585.05 -2458016.34 -2231568.70 1900000.00 T= 14617.67 K progress 1.0 11 R -2514033.00 -2590702.65 -2323330.36 2400000.00 T= 14544.145 K progress 1.1 12 R -2516959.37 -2586510.77 -2330448.59 2400000.00 T= 14514.735 K progress 1.2 13 T -2696423.59 -2458348.90 -2238074.70 2000000.00 T= 14470.62 K progress 1.3 14 T -2802252.86 -2578057.19 -2324195.67 2100000.00 T= 14441.21 K progress 1.4 15 R -2843917.88 -2499605.79 -2244312.10 1900000.00 T= 14397.095 K progress 1.5 16 R -2783777.10 -2571197.71 -2312579.39 2100000.00 T= 14367.685 K progress 1.6 17 R -3088658.52 -2528515.73 -2260142.79 1700000.00 T= 14352.98 K progress 1.7 18 R -3166540.90 -2568010.15 -2298530.75 1700000.00 T= 14338.275 K progress 1.8 19 T -3098457.63 -2368636.40 -2129821.23 1400000.00 T= 14000.06 K progress 1.9 20 R -3095282.39 -2359874.56 -2135407.84 1400000.00 T= 13970.65 K progress 2.0 21 R -3210608.22 -2371246.44 -2139361.78 1300000.00 T= 13882.42 K progress 2.1 22 R -3228232.48 -2383688.60 -2144543.88 1300000.00 T= 13838.305 K progress 2.2 23 T -3297296.61 -2541047.48 -2256249.13 1500000.00 T= 13382.45 K progress 2.3 24 R -3322203.20 -2550235.92 -2271967.27 1500000.00 T= 13323.63 K progress 2.4 25 R -3359054.36 -2553800.88 -2305253.47 1500000.00 T= 13029.53 K progress 2.5 26 R -3351229.49 -2554171.12 -2297058.37 1500000.00 T= 12779.545 K progress 2.6 27 T -3229007.44 -2539736.35 -2289271.10 1600000.00 T= 12706.02 K progress 2.7 28 R -3396333.90 -2583366.36 -2312967.54 1500000.00 T= 12661.905 K progress 2.8 29 R -3213767.32 -2540864.93 -2272902.39 1600000.00 T= 12456.035 K progress 2.9 30 R -3198269.83 -2518830.67 -2279439.16 1600000.00 T= 12235.46 K progress 3.0 31 T -3462461.51 -2555072.30 -2307389.20 1400000.00 T= 12206.05 K progress 3.1 32 R -3289404.05 -2472182.54 -2217221.50 1400000.00 T= 11353.16 K progress 3.2 33 R -3200802.14 -2503411.47 -2197390.67 1500000.00 T= 11176.7 K progress 3.3 34 T -3252039.83 -2522224.74 -2229815.09 1500000.00 T= 11132.585 K progress 3.4 35 R -3269142.30 -2533799.69 -2235342.61 1500000.00 T= 11014.945 K progress 3.5 36 R -3266061.35 -2529518.96 -2236542.39 1500000.00 T= 10956.125 K progress 3.6 37 R -3267749.43 -2531443.71 -2236305.72 1500000.00 T= 10926.715 K progress 3.7 38 R -3253753.49 -2508305.85 -2245447.63 1500000.00 T= 10867.895 K progress 3.8 39 R -3161511.07 -2516083.87 -2245427.20 1600000.00 T= 10853.19 K progress 3.9 40 R -3281845.38 -2528109.30 -2253736.09 1500000.00 T= 10764.96 K progress 4.0 41 R -3247532.30 -2505436.31 -2242096.00 1500000.00 T= 10720.845 K progress 4.1 42 T -3274948.97 -2485203.13 -2189745.85 1400000.00 T= 10691.435 K progress 4.2 43 R -3522459.62 -2499612.20 -2222847.42 1200000.00 T= 10662.025 K progress 4.3 44 R -3366880.67 -2494577.84 -2272302.82 1400000.00 T= 10647.32 K progress 4.4 45 R -3489514.63 -2514299.61 -2275215.02 1300000.00 T= 10559.09 K progress 4.5 46 T -3513329.11 -2485782.72 -2227546.39 1200000.00 T= 10485.565 K progress 4.6 47 R -3532000.13 -2495965.93 -2236034.20 1200000.00 T= 10382.63 K progress 4.7 48 T -3519921.88 -2609766.31 -2310155.58 1400000.00 T= 10250.285 K progress 4.8 49 R -3488237.26 -2598288.88 -2289948.38 1400000.00 T= 9853.25 K progress 4.9 50 R -3488468.08 -2604484.31 -2283983.77 1400000.00 T= 9838.545 K progress 5.0 51 R -3501727.70 -2595201.45 -2306526.25 1400000.00 T= 9456.215 K progress 5.1 52 R -3508974.34 -2596983.34 -2311991.00 1400000.00 T= 9382.69 K progress 5.2 53 T -3268057.06 -2447042.91 -2221014.15 1400000.00 T= 9250.345 K progress 5.3 54 T -3338033.47 -2541057.13 -2296976.35 1500000.00 T= 9220.935 K progress 5.4 55 T -3547446.29 -2592786.26 -2354660.03 1400000.00 T= 9191.525 K progress 5.5 56 R -3704702.39 -2631895.67 -2372806.72 1300000.00 T= 9044.475 K progress 5.6 57 T -3482362.64 -2585710.95 -2296651.69 1400000.00 T= 8897.425 K progress 5.7 58 T -3545304.67 -2550129.67 -2295175.00 1300000.00 T= 8868.015 K progress 5.8 59 R -3544648.87 -2548914.04 -2295734.83 1300000.00 T= 8265.11 K progress 5.9 60 R -3620196.88 -2545782.12 -2274414.76 1200000.00 T= 8206.29 K progress 6.0 61 R -3638097.09 -2555489.81 -2282607.28 1200000.00 T= 7176.94 K progress 6.1 62 R -3657537.25 -2564789.61 -2292747.64 1200000.00 T= 6632.855 K progress 6.2 63 R -3646821.84 -2555680.59 -2291141.26 1200000.00 T= 5750.555 K progress 6.3 64 R -3661860.66 -2566647.38 -2295213.28 1200000.00 T= 5721.145 K progress 6.4 65 R -3659767.84 -2569027.37 -2290740.48 1200000.00 T= 5279.995 K progress 6.5 66 R -3541500.40 -2544675.02 -2296825.39 1300000.00 T= 5235.88 K progress 6.6 67 R -3652133.62 -2562346.56 -2289787.06 1200000.00 T= 5206.47 K progress 6.7 68 R -3659767.84 -2569027.37 -2290740.48 1200000.00 T= 4515.335 K progress 6.8 69 R -3650349.27 -2560332.10 -2290017.17 1200000.00 T= 4280.055 K progress 6.9 70 R -3656404.27 -2568573.04 -2287831.23 1200000.00 T= 3838.905 K progress 7.0 71 R -3657159.24 -2563986.13 -2293173.12 1200000.00 T= 3530.1 K progress 7.1 72 R -3661045.35 -2563041.86 -2298003.49 1200000.00 T= 3485.985 K progress 7.2 73 R -3661139.62 -2563316.87 -2297822.76 1200000.00 T= 2824.26 K progress 7.3 74 R -3656724.96 -2565778.74 -2290946.23 1200000.00 T= 2162.535 K progress 7.4 75 R -3643321.40 -2562034.79 -2281286.61 1200000.00 T= 1294.94 K progress 7.5 76 R -3654703.97 -2565092.24 -2289611.73 1200000.00 T= 324.41 K progress 7.6 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/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain A has not P atom 0 - -2222213.29 -2360141.45 -2262071.84 2400000.00 1 T -2239289.84 -2337917.89 -2201371.96 2300000.00 T= 15000.0 K progress 0.1 2 T -2182208.30 -2339116.66 -2243091.64 2400000.00 T= 14411.8 K progress 0.2 3 R -2410237.04 -2336966.20 -2173270.84 2100000.00 T= 14397.095 K progress 0.3 4 R -2409583.43 -2336312.59 -2173270.84 2100000.00 T= 14073.585 K progress 0.4 5 R -2405712.06 -2336825.93 -2168886.13 2100000.00 T= 13808.895 K progress 0.5 6 R -2191449.88 -2341168.82 -2250281.06 2400000.00 T= 10853.19 K progress 0.6 7 R -2207189.65 -2346243.61 -2160946.04 2300000.00 T= 10735.55 K progress 0.7 8 T -2139423.73 -2239703.50 -2099720.23 2200000.00 T= 10514.975 K progress 0.8 9 R -2143112.93 -2247701.03 -2095411.90 2200000.00 T= 10353.22 K progress 0.9 10 R -2158542.74 -2246806.24 -2111736.50 2200000.00 T= 10103.235 K progress 1.0 11 T -2323204.74 -2285597.12 -2137607.61 2100000.00 T= 10029.71 K progress 1.1 12 R -2171807.32 -2268655.77 -2103151.54 2200000.00 T= 9912.07 K progress 1.2 13 R -2095542.79 -2234943.09 -2060599.70 2200000.00 T= 9750.315 K progress 1.3 14 T -2186651.74 -2276242.09 -2110409.64 2200000.00 T= 9720.905 K progress 1.4 15 R -2258257.64 -2350982.66 -2107274.98 2200000.00 T= 9706.2 K progress 1.5 16 R -2269773.08 -2349742.01 -2120031.06 2200000.00 T= 9029.77 K progress 1.6 17 R -2521741.70 -2355016.05 -2166725.65 2000000.00 T= 8868.015 K progress 1.7 18 R -2522695.48 -2366784.68 -2155910.80 2000000.00 T= 8735.67 K progress 1.8 19 R -2547993.42 -2382076.75 -2165916.67 2000000.00 T= 8088.65 K progress 1.9 20 R -2528082.75 -2363032.20 -2165050.55 2000000.00 T= 6956.365 K progress 2.0 21 R -2536823.66 -2372836.75 -2163986.91 2000000.00 T= 6588.74 K progress 2.1 22 R -2544399.31 -2378483.76 -2165915.55 2000000.00 T= 6118.18 K progress 2.2 23 R -2539534.56 -2383275.70 -2156258.86 2000000.00 T= 6000.54 K progress 2.3 24 R -2544165.54 -2383466.52 -2160699.02 2000000.00 T= 5927.015 K progress 2.4 25 R -2530436.67 -2359615.69 -2170820.98 2000000.00 T= 5603.505 K progress 2.5 26 T -2545364.15 -2371621.41 -2173742.73 2000000.00 T= 4927.075 K progress 2.6 27 R -2546247.68 -2365643.24 -2180604.44 2000000.00 T= 4177.12 K progress 2.7 28 R -2517983.05 -2355202.64 -2162780.41 2000000.00 T= 4030.07 K progress 2.8 29 R -2520134.98 -2360883.05 -2159251.93 2000000.00 T= 3794.79 K progress 2.9 30 R -2540461.99 -2374479.07 -2165982.93 2000000.00 T= 3603.625 K progress 3.0 31 R -2561178.22 -2386080.66 -2175097.55 2000000.00 T= 3280.115 K progress 3.1 32 R -2561178.22 -2386080.66 -2175097.55 2000000.00 T= 2927.195 K progress 3.2 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/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain A has not P atom 0 - -2002725.76 -2471162.44 -2331563.32 2800000.00 1 T -2506904.59 -2377305.81 -2229598.77 2100000.00 T= 15000.0 K progress 0.1 2 T -2929543.32 -2400255.09 -2229288.23 1700000.00 T= 14970.59 K progress 0.2 3 R -2927652.07 -2400656.39 -2226995.68 1700000.00 T= 14911.77 K progress 0.3 4 T -2931343.99 -2379340.23 -2252003.76 1700000.00 T= 14647.08 K progress 0.4 5 R -2931343.99 -2379340.23 -2252003.76 1700000.00 T= 14632.375 K progress 0.5 6 R -2905597.04 -2376265.59 -2229331.45 1700000.00 T= 14500.03 K progress 0.6 7 R -2889901.98 -2369599.28 -2220302.70 1700000.00 T= 14470.62 K progress 0.7 8 T -2881233.62 -2200223.07 -2081010.56 1400000.00 T= 14352.98 K progress 0.8 9 R -2880291.34 -2205443.90 -2074847.43 1400000.00 T= 14294.16 K progress 0.9 10 T -2756674.01 -2056831.00 -1899843.01 1200000.00 T= 14161.815 K progress 1.0 11 R -3094339.53 -2027056.51 -1867283.01 800000.00 T= 14132.405 K progress 1.1 12 R -3115041.41 -2226712.24 -2088329.18 1200000.00 T= 14073.585 K progress 1.2 13 R -3103672.95 -2281966.78 -2121706.17 1300000.00 T= 14044.175 K progress 1.3 14 T -3013166.76 -2301777.75 -2111389.01 1400000.00 T= 13985.355 K progress 1.4 15 R -3281219.45 -2337266.31 -2143953.14 1200000.00 T= 13911.83 K progress 1.5 16 R -3022196.55 -2315141.02 -2107055.53 1400000.00 T= 13882.42 K progress 1.6 17 T -3178668.77 -2309800.44 -2068868.34 1200000.00 T= 13838.305 K progress 1.7 18 R -3184844.53 -2310394.18 -2074450.35 1200000.00 T= 13823.6 K progress 1.8 19 R -3191348.92 -2316900.68 -2074448.24 1200000.00 T= 13779.485 K progress 1.9 20 T -3187553.90 -2161047.32 -1926506.58 900000.00 T= 13750.075 K progress 2.0 21 R -3507992.74 -2093982.05 -1914010.70 500000.00 T= 13720.665 K progress 2.1 22 R -3551914.82 -2116476.64 -1935438.18 500000.00 T= 13485.385 K progress 2.2 23 R -3563777.35 -2130338.49 -1933438.87 500000.00 T= 13411.86 K progress 2.3 24 T -3553655.08 -2155259.84 -1998395.24 600000.00 T= 13382.45 K progress 2.4 25 T -3434435.21 -2072139.37 -1862295.84 500000.00 T= 13264.81 K progress 2.5 26 R -3317135.15 -2049202.12 -1867933.04 600000.00 T= 13029.53 K progress 2.6 27 T -3068986.10 -1904197.81 -1764788.29 600000.00 T= 13014.825 K progress 2.7 28 T -3155995.36 -1911793.20 -1744202.16 500000.00 T= 12838.365 K progress 2.8 29 R -3173119.70 -1927310.53 -1745809.17 500000.00 T= 12823.66 K progress 2.9 30 R -3152899.73 -1914032.32 -1738867.41 500000.00 T= 12808.955 K progress 3.0 31 R -3359405.75 -2089165.05 -1870240.69 600000.00 T= 12794.25 K progress 3.1 32 T -3304495.98 -2105453.65 -1899042.32 700000.00 T= 12779.545 K progress 3.2 33 R -3407067.24 -2104466.42 -1902600.81 600000.00 T= 12720.725 K progress 3.3 34 R -3374352.39 -2065187.85 -1909164.54 600000.00 T= 12558.97 K progress 3.4 35 T -3520416.78 -2106336.76 -1914080.02 500000.00 T= 12294.28 K progress 3.5 36 R -3459237.70 -2061342.66 -1897895.04 500000.00 T= 12088.41 K progress 3.6 37 T -3394114.14 -2033492.01 -1860622.13 500000.00 T= 12073.705 K progress 3.7 38 R -3394263.50 -2049346.75 -1844916.76 500000.00 T= 12059.0 K progress 3.8 39 R -3374988.99 -2032778.29 -1842210.70 500000.00 T= 12044.295 K progress 3.9 40 R -3398209.58 -2036999.33 -1861210.25 500000.00 T= 12029.59 K progress 4.0 41 R -3362340.91 -2024788.23 -1837552.67 500000.00 T= 12014.885 K progress 4.1 42 R -3414428.83 -2045263.82 -1869165.01 500000.00 T= 11956.065 K progress 4.2 43 R -3400621.88 -2048788.83 -1851833.05 500000.00 T= 11911.95 K progress 4.3 44 T -3696266.75 -2188095.06 -2008171.68 500000.00 T= 11897.245 K progress 4.4 45 R -3535767.96 -2162030.73 -1973737.22 600000.00 T= 11647.26 K progress 4.5 46 R -3546153.83 -2168733.01 -1977420.82 600000.00 T= 11588.44 K progress 4.6 47 R -3537156.97 -2152187.68 -1984969.29 600000.00 T= 11514.915 K progress 4.7 48 R -3544734.96 -2155029.46 -1989705.50 600000.00 T= 11456.095 K progress 4.8 49 T -3572421.75 -2226946.78 -2045474.97 700000.00 T= 11426.685 K progress 4.9 50 R -3565264.97 -2226131.36 -2039133.61 700000.00 T= 11397.275 K progress 5.0 51 R -3440848.05 -2227154.20 -2013693.85 800000.00 T= 11294.34 K progress 5.1 52 T -3477420.75 -2183594.09 -1993826.66 700000.00 T= 11264.93 K progress 5.2 53 R -3475875.53 -2183050.92 -1992824.62 700000.00 T= 11191.405 K progress 5.3 54 R -3451756.59 -2171594.77 -1980161.82 700000.00 T= 11176.7 K progress 5.4 55 R -3441641.84 -2154944.86 -1986696.97 700000.00 T= 11147.29 K progress 5.5 56 R -3492523.08 -2191992.54 -2000530.54 700000.00 T= 10882.6 K progress 5.6 57 T -3410235.63 -2157571.77 -1952663.86 700000.00 T= 10867.895 K progress 5.7 58 R -3261950.47 -2141790.24 -1920160.23 800000.00 T= 10853.19 K progress 5.8 59 R -3375155.74 -2138002.09 -1937153.65 700000.00 T= 10838.485 K progress 5.9 60 R -3323187.01 -2106397.20 -1916789.81 700000.00 T= 10823.78 K progress 6.0 61 T -3272801.80 -2162698.49 -2010103.31 900000.00 T= 10779.665 K progress 6.1 62 T -3428522.79 -2216098.43 -2012424.37 800000.00 T= 10559.09 K progress 6.2 63 T -3302117.56 -2046112.84 -1856004.72 600000.00 T= 10500.27 K progress 6.3 64 T -3499799.11 -2117631.92 -1882167.19 500000.00 T= 10456.155 K progress 6.4 65 T -3518550.95 -2107669.63 -1910881.32 500000.00 T= 10441.45 K progress 6.5 66 T -3329630.84 -2074574.64 -1855056.20 600000.00 T= 10397.335 K progress 6.6 67 R -3313108.64 -2057694.67 -1855413.97 600000.00 T= 10367.925 K progress 6.7 68 T -3318783.90 -2104106.11 -1914677.79 700000.00 T= 10264.99 K progress 6.8 69 T -3440714.46 -2116626.02 -1924088.45 600000.00 T= 10250.285 K progress 6.9 70 R -3589016.97 -2133812.75 -1955204.22 500000.00 T= 10162.055 K progress 7.0 71 R -3589584.58 -2136616.29 -1952968.29 500000.00 T= 9279.755 K progress 7.1 72 T -3482867.07 -2091802.57 -1891064.50 500000.00 T= 9220.935 K progress 7.2 73 R -3496443.75 -2095322.06 -1901121.70 500000.00 T= 9162.115 K progress 7.3 74 R -3498257.72 -2106487.55 -1891770.17 500000.00 T= 9044.475 K progress 7.4 75 T -3592798.33 -2126344.66 -1966453.67 500000.00 T= 8941.54 K progress 7.5 76 R -3587333.82 -2123813.39 -1963520.43 500000.00 T= 8926.835 K progress 7.6 77 R -3559140.69 -2106098.43 -1953042.26 500000.00 T= 8823.9 K progress 7.7 78 R -3542068.89 -2100684.61 -1941384.28 500000.00 T= 8794.49 K progress 7.8 79 R -3542234.68 -2109045.07 -1933189.61 500000.00 T= 8618.03 K progress 7.9 80 R -3559560.96 -2121642.11 -1937918.85 500000.00 T= 8515.095 K progress 8.0 81 R -3514538.89 -2078165.83 -1936373.06 500000.00 T= 8309.225 K progress 8.1 82 R -3497179.90 -2070113.84 -1927066.06 500000.00 T= 8279.815 K progress 8.2 83 R -3488233.52 -2071949.22 -1916284.29 500000.00 T= 8147.47 K progress 8.3 84 R -3588025.99 -2119345.09 -1968680.90 500000.00 T= 8103.355 K progress 8.4 85 R -3576656.00 -2122618.82 -1954037.18 500000.00 T= 7823.96 K progress 8.5 86 T -3584539.48 -2172450.76 -2012088.72 600000.00 T= 7750.435 K progress 8.6 87 R -3494011.69 -2132529.33 -1961482.36 600000.00 T= 7338.695 K progress 8.7 88 T -3455141.59 -2081613.28 -1873528.31 500000.00 T= 7309.285 K progress 8.8 89 R -3418227.24 -2052422.31 -1865804.93 500000.00 T= 7235.76 K progress 8.9 90 R -3509152.38 -2116686.39 -1892466.00 500000.00 T= 7191.645 K progress 9.0 91 T -3358974.03 -2009112.61 -1849861.43 500000.00 T= 7162.235 K progress 9.1 92 R -3328476.79 -1997087.43 -1831389.36 500000.00 T= 7147.53 K progress 9.2 93 T -3370969.78 -2144122.95 -1926846.82 700000.00 T= 7132.825 K progress 9.3 94 T -3361586.15 -2105339.07 -1856247.09 600000.00 T= 7088.71 K progress 9.4 95 R -3392489.10 -2099516.22 -1892972.88 600000.00 T= 7029.89 K progress 9.5 96 R -3509675.98 -2111954.26 -1897721.71 500000.00 T= 6926.955 K progress 9.6 97 R -3504151.51 -2111685.08 -1892466.42 500000.00 T= 6838.725 K progress 9.7 98 T -3463015.65 -2091681.36 -1871334.28 500000.00 T= 6794.61 K progress 9.8 99 T -3564082.90 -2113510.16 -1950572.74 500000.00 T= 6765.2 K progress 9.9 100 R -3593948.24 -2128967.18 -1964981.07 500000.00 T= 6750.495 K progress 10.0 101 R -3586987.52 -2121300.21 -1965687.30 500000.00 T= 6706.38 K progress 10.1 102 R -3401962.22 -2134936.26 -1967025.96 700000.00 T= 6588.74 K progress 10.2 103 R -3545264.57 -2107266.53 -1937998.03 500000.00 T= 6559.33 K progress 10.3 104 R -3589788.51 -2133853.15 -1955935.36 500000.00 T= 6485.805 K progress 10.4 105 T -3551202.81 -2105388.18 -1945814.62 500000.00 T= 6397.575 K progress 10.5 106 R -3541102.32 -2128034.37 -1913067.95 500000.00 T= 6353.46 K progress 10.6 107 R -3555023.64 -2112367.48 -1942656.17 500000.00 T= 6132.885 K progress 10.7 108 R -3506352.00 -2088389.93 -1917962.07 500000.00 T= 5618.21 K progress 10.8 109 R -3573011.18 -2129471.05 -1943540.13 500000.00 T= 5544.685 K progress 10.9 110 R -3547642.83 -2113184.19 -1934458.64 500000.00 T= 5338.815 K progress 11.0 111 R -3560342.88 -2122400.13 -1937942.75 500000.00 T= 5265.29 K progress 11.1 112 R -3541638.44 -2113082.83 -1928555.61 500000.00 T= 5235.88 K progress 11.2 113 R -3530145.04 -2103120.59 -1927024.45 500000.00 T= 5177.06 K progress 11.3 114 T -3593334.84 -2141339.21 -1951995.63 500000.00 T= 4412.4 K progress 11.4 115 R -3595863.96 -2144897.68 -1950966.28 500000.00 T= 4280.055 K progress 11.5 116 T -3606103.82 -2125834.14 -1980269.68 500000.00 T= 3868.315 K progress 11.6 117 R -3607635.29 -2130405.53 -1977229.76 500000.00 T= 3706.56 K progress 11.7 118 R -3600034.30 -2129356.76 -1970677.54 500000.00 T= 3618.33 K progress 11.8 119 R -3625171.16 -2141915.74 -1983255.42 500000.00 T= 3294.82 K progress 11.9 120 R -3607248.05 -2131850.03 -1975398.02 500000.00 T= 2897.785 K progress 12.0 121 R -3600034.30 -2129356.76 -1970677.54 500000.00 T= 2706.62 K progress 12.1 122 R -3589562.58 -2122635.15 -1966927.43 500000.00 T= 2427.225 K progress 12.2 123 R -3610531.02 -2135081.39 -1975449.63 500000.00 T= 2338.995 K progress 12.3 124 R -3616683.08 -2134845.59 -1981837.49 500000.00 T= 427.345 K progress 12.4 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sun Jul 26 23:11:53 2026 ['na-prot_6336.pdb', 'na-prot_2538.pdb', 'na-prot_4975.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_6336.pdb dir: /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/ file: na-prot_6336.pdb find `pwd` -iname na-prot_6336.pdb copy /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/prot-na_10/na-prot_6336.pdb to /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_6336/na-prot_6336.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_2538.pdb dir: /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/ file: na-prot_2538.pdb find `pwd` -iname na-prot_2538.pdb copy /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/prot-na_10/na-prot_2538.pdb to /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/na-prot_4975.pdb dir: /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/ file: na-prot_4975.pdb find `pwd` -iname na-prot_4975.pdb copy /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f/prot-na_10/na-prot_4975.pdb to /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb run_mc::OK! = stderr empty 2026-07-26 23:24:14 npdock::MC (refinement) end 2026-07-26 23:24:14 npdock::OK 2026-07-26 23:24:14 Set finished status of 64c6590c-39ff-461a-b324-72d5dc660b6f