2026-05-23 00:09:02 NPdock start 2026-05-23 00:09:02 ver: server 2026-05-23 00:09:02 mode: 11111 2026-05-23 00:09:02 is RNA? 1 2026-05-23 00:09:02 Interface: prot: '' na: '' 2026-05-23 00:09:02 Curr dir:/home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/ 2026-05-23 00:09:02 GRAMM in progress... 2026-05-23 00:09:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-05-23 01:18:20 GRAMM done 2026-05-23 01:18:20 DARS scoring in progress... 2026-05-23 01:18:20 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-05-23 01:18:20 DARS start [DARS_potential_v3_scoring.py] 2026-05-23 01:18:20 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-05-23 01:18:21 1/20000 prot-na_1000.pdb -1991280.22 2026-05-23 01:18:43 100/20000 prot-na_94.pdb -2901551.77 2026-05-23 01:19:06 200/20000 prot-na_194.pdb -2432300.27 2026-05-23 01:19:29 300/20000 prot-na_294.pdb -2217788.21 2026-05-23 01:19:52 400/20000 prot-na_394.pdb -2653169.44 2026-05-23 01:20:15 500/20000 prot-na_494.pdb -2677506.01 2026-05-23 01:20:39 600/20000 prot-na_594.pdb -2168782.13 2026-05-23 01:21:02 700/20000 prot-na_694.pdb -1864985.73 2026-05-23 01:21:26 800/20000 prot-na_794.pdb -2210843.74 2026-05-23 01:21:49 900/20000 prot-na_894.pdb -2471847.15 2026-05-23 01:22:13 1000/20000 prot-na_994.pdb -2105271.57 2026-05-23 01:22:36 1100/20000 prot-na_1100.pdb -2430266.75 2026-05-23 01:23:00 1200/20000 prot-na_1200.pdb -3200876.47 2026-05-23 01:23:23 1300/20000 prot-na_1300.pdb -1991578.30 2026-05-23 01:23:47 1400/20000 prot-na_1400.pdb -2120786.28 2026-05-23 01:24:11 1500/20000 prot-na_1500.pdb -2558298.43 2026-05-23 01:24:34 1600/20000 prot-na_1600.pdb -2949398.17 2026-05-23 01:24:57 1700/20000 prot-na_1700.pdb -2607396.66 2026-05-23 01:25:21 1800/20000 prot-na_1800.pdb -1814858.59 2026-05-23 01:25:44 1900/20000 prot-na_1900.pdb -2828611.31 2026-05-23 01:26:07 2000/20000 prot-na_2000.pdb -1765291.60 2026-05-23 01:26:30 2100/20000 prot-na_2100.pdb -2756052.01 2026-05-23 01:26:53 2200/20000 prot-na_2200.pdb -2615227.81 2026-05-23 01:27:16 2300/20000 prot-na_2300.pdb -2716533.34 2026-05-23 01:27:38 2400/20000 prot-na_2400.pdb -2261509.67 2026-05-23 01:28:01 2500/20000 prot-na_2500.pdb -2253184.88 2026-05-23 01:28:24 2600/20000 prot-na_2600.pdb -1834031.49 2026-05-23 01:28:46 2700/20000 prot-na_2700.pdb -2605545.31 2026-05-23 01:29:09 2800/20000 prot-na_2800.pdb -2178116.13 2026-05-23 01:29:32 2900/20000 prot-na_2900.pdb -2007159.44 2026-05-23 01:29:55 3000/20000 prot-na_3000.pdb -2431712.09 2026-05-23 01:30:18 3100/20000 prot-na_3100.pdb -1796775.71 2026-05-23 01:30:41 3200/20000 prot-na_3200.pdb -3926061.88 2026-05-23 01:31:04 3300/20000 prot-na_3300.pdb -1841882.88 2026-05-23 01:31:27 3400/20000 prot-na_3400.pdb -2800508.55 2026-05-23 01:31:50 3500/20000 prot-na_3500.pdb -2685529.39 2026-05-23 01:32:13 3600/20000 prot-na_3600.pdb -2040122.10 2026-05-23 01:32:36 3700/20000 prot-na_3700.pdb -2805612.53 2026-05-23 01:33:00 3800/20000 prot-na_3800.pdb -2328234.38 2026-05-23 01:33:24 3900/20000 prot-na_3900.pdb -4747525.50 2026-05-23 01:33:47 4000/20000 prot-na_4000.pdb -2743222.62 2026-05-23 01:34:10 4100/20000 prot-na_4100.pdb -2962160.24 2026-05-23 01:34:32 4200/20000 prot-na_4200.pdb -1694162.49 2026-05-23 01:34:55 4300/20000 prot-na_4300.pdb -1476411.07 2026-05-23 01:35:19 4400/20000 prot-na_4400.pdb -5465189.73 2026-05-23 01:35:42 4500/20000 prot-na_4500.pdb -3205910.90 2026-05-23 01:36:04 4600/20000 prot-na_4600.pdb -2222302.69 2026-05-23 01:36:27 4700/20000 prot-na_4700.pdb -2548202.54 2026-05-23 01:36:50 4800/20000 prot-na_4800.pdb -2523510.79 2026-05-23 01:37:13 4900/20000 prot-na_4900.pdb -2479851.83 2026-05-23 01:37:36 5000/20000 prot-na_5000.pdb -1664306.73 2026-05-23 01:37:59 5100/20000 prot-na_5100.pdb -2397376.77 2026-05-23 01:38:22 5200/20000 prot-na_5200.pdb -2690822.68 2026-05-23 01:38:45 5300/20000 prot-na_5300.pdb -2529439.29 2026-05-23 01:39:08 5400/20000 prot-na_5400.pdb -1936343.10 2026-05-23 01:39:31 5500/20000 prot-na_5500.pdb -1837604.96 2026-05-23 01:39:54 5600/20000 prot-na_5600.pdb -2451193.54 2026-05-23 01:40:17 5700/20000 prot-na_5700.pdb -2377043.24 2026-05-23 01:40:40 5800/20000 prot-na_5800.pdb -2169970.46 2026-05-23 01:41:03 5900/20000 prot-na_5900.pdb -2816469.39 2026-05-23 01:41:26 6000/20000 prot-na_6000.pdb -1919314.28 2026-05-23 01:41:49 6100/20000 prot-na_6100.pdb -1823641.04 2026-05-23 01:42:12 6200/20000 prot-na_6200.pdb -1799995.47 2026-05-23 01:42:35 6300/20000 prot-na_6300.pdb -1997779.16 2026-05-23 01:42:59 6400/20000 prot-na_6400.pdb -1884385.68 2026-05-23 01:43:22 6500/20000 prot-na_6500.pdb -2303095.33 2026-05-23 01:43:46 6600/20000 prot-na_6600.pdb -1983819.43 2026-05-23 01:44:09 6700/20000 prot-na_6700.pdb -1679879.98 2026-05-23 01:44:32 6800/20000 prot-na_6800.pdb -2258992.34 2026-05-23 01:44:55 6900/20000 prot-na_6900.pdb -1205192.27 2026-05-23 01:45:18 7000/20000 prot-na_7000.pdb -2493931.71 2026-05-23 01:45:41 7100/20000 prot-na_7100.pdb -3371922.45 2026-05-23 01:46:04 7200/20000 prot-na_7200.pdb -1942835.37 2026-05-23 01:46:27 7300/20000 prot-na_7300.pdb -1808695.95 2026-05-23 01:46:50 7400/20000 prot-na_7400.pdb -1566701.71 2026-05-23 01:47:13 7500/20000 prot-na_7500.pdb -1749945.79 2026-05-23 01:47:36 7600/20000 prot-na_7600.pdb -1834730.74 2026-05-23 01:47:59 7700/20000 prot-na_7700.pdb -1999706.21 2026-05-23 01:48:22 7800/20000 prot-na_7800.pdb -2035897.76 2026-05-23 01:48:45 7900/20000 prot-na_7900.pdb -1876919.44 2026-05-23 01:49:07 8000/20000 prot-na_8000.pdb -3060499.54 2026-05-23 01:49:30 8100/20000 prot-na_8100.pdb -2247477.02 2026-05-23 01:49:52 8200/20000 prot-na_8200.pdb -1911613.69 2026-05-23 01:50:15 8300/20000 prot-na_8300.pdb -2497574.17 2026-05-23 01:50:38 8400/20000 prot-na_8400.pdb -1729792.41 2026-05-23 01:51:02 8500/20000 prot-na_8500.pdb -1325671.13 2026-05-23 01:51:25 8600/20000 prot-na_8600.pdb -2001846.25 2026-05-23 01:51:47 8700/20000 prot-na_8700.pdb -2008998.98 2026-05-23 01:52:10 8800/20000 prot-na_8800.pdb -1921757.59 2026-05-23 01:52:33 8900/20000 prot-na_8900.pdb -2127183.77 2026-05-23 01:52:55 9000/20000 prot-na_9000.pdb -1687994.42 2026-05-23 01:53:18 9100/20000 prot-na_9100.pdb -4540227.56 2026-05-23 01:53:40 9200/20000 prot-na_9200.pdb -3215197.77 2026-05-23 01:54:03 9300/20000 prot-na_9300.pdb -2156144.62 2026-05-23 01:54:26 9400/20000 prot-na_9400.pdb -2140838.99 2026-05-23 01:54:48 9500/20000 prot-na_9500.pdb -2472756.64 2026-05-23 01:55:11 9600/20000 prot-na_9600.pdb -2736256.78 2026-05-23 01:55:33 9700/20000 prot-na_9700.pdb -2441966.22 2026-05-23 01:55:56 9800/20000 prot-na_9800.pdb -2421692.02 2026-05-23 01:56:18 9900/20000 prot-na_9900.pdb -2700578.53 2026-05-23 01:56:41 10000/20000 prot-na_10000.pdb -2024396.72 2026-05-23 01:57:03 10100/20000 prot-na_10100.pdb -3192710.77 2026-05-23 01:57:26 10200/20000 prot-na_10200.pdb -1990305.47 2026-05-23 01:57:48 10300/20000 prot-na_10300.pdb -2671273.35 2026-05-23 01:58:11 10400/20000 prot-na_10400.pdb -2716154.68 2026-05-23 01:58:33 10500/20000 prot-na_10500.pdb -2074062.77 2026-05-23 01:58:55 10600/20000 prot-na_10600.pdb -1925832.34 2026-05-23 01:59:18 10700/20000 prot-na_10700.pdb -2533274.09 2026-05-23 01:59:40 10800/20000 prot-na_10800.pdb -2320213.26 2026-05-23 02:00:02 10900/20000 prot-na_10900.pdb -2088923.10 2026-05-23 02:00:25 11000/20000 prot-na_11000.pdb -2714259.14 2026-05-23 02:00:47 11100/20000 prot-na_11100.pdb -1605850.59 2026-05-23 02:01:09 11200/20000 prot-na_11200.pdb -1833770.70 2026-05-23 02:01:32 11300/20000 prot-na_11300.pdb -2589124.47 2026-05-23 02:01:54 11400/20000 prot-na_11400.pdb -1877320.72 2026-05-23 02:02:16 11500/20000 prot-na_11500.pdb -2603066.37 2026-05-23 02:02:39 11600/20000 prot-na_11600.pdb -3485816.47 2026-05-23 02:03:01 11700/20000 prot-na_11700.pdb -2052709.46 2026-05-23 02:03:23 11800/20000 prot-na_11800.pdb -2070967.67 2026-05-23 02:03:45 11900/20000 prot-na_11900.pdb -1699741.31 2026-05-23 02:04:08 12000/20000 prot-na_12000.pdb -1823407.48 2026-05-23 02:04:30 12100/20000 prot-na_12100.pdb -2978219.32 2026-05-23 02:04:52 12200/20000 prot-na_12200.pdb -2337647.28 2026-05-23 02:05:15 12300/20000 prot-na_12300.pdb -1932937.98 2026-05-23 02:05:38 12400/20000 prot-na_12400.pdb -2283810.32 2026-05-23 02:06:00 12500/20000 prot-na_12500.pdb -2190111.23 2026-05-23 02:06:23 12600/20000 prot-na_12600.pdb -1320569.62 2026-05-23 02:06:45 12700/20000 prot-na_12700.pdb -1137021.93 2026-05-23 02:07:08 12800/20000 prot-na_12800.pdb -1430201.51 2026-05-23 02:07:30 12900/20000 prot-na_12900.pdb -1012121.42 2026-05-23 02:07:53 13000/20000 prot-na_13000.pdb -2561440.13 2026-05-23 02:08:17 13100/20000 prot-na_13100.pdb -1200078.16 2026-05-23 02:08:40 13200/20000 prot-na_13200.pdb -2364905.77 2026-05-23 02:09:03 13300/20000 prot-na_13300.pdb -2188494.88 2026-05-23 02:09:25 13400/20000 prot-na_13400.pdb -1781265.30 2026-05-23 02:09:48 13500/20000 prot-na_13500.pdb -1895410.78 2026-05-23 02:10:10 13600/20000 prot-na_13600.pdb -2217200.82 2026-05-23 02:10:33 13700/20000 prot-na_13700.pdb -1015549.94 2026-05-23 02:10:56 13800/20000 prot-na_13800.pdb -2183067.63 2026-05-23 02:11:19 13900/20000 prot-na_13900.pdb -1984359.43 2026-05-23 02:11:41 14000/20000 prot-na_14000.pdb -2935008.09 2026-05-23 02:12:04 14100/20000 prot-na_14100.pdb -1572914.78 2026-05-23 02:12:27 14200/20000 prot-na_14200.pdb -1531090.73 2026-05-23 02:12:50 14300/20000 prot-na_14300.pdb -2787935.87 2026-05-23 02:13:13 14400/20000 prot-na_14400.pdb -1920266.39 2026-05-23 02:13:35 14500/20000 prot-na_14500.pdb -1703013.57 2026-05-23 02:13:57 14600/20000 prot-na_14600.pdb -1507710.79 2026-05-23 02:14:20 14700/20000 prot-na_14700.pdb -2049917.79 2026-05-23 02:14:43 14800/20000 prot-na_14800.pdb -2435479.15 2026-05-23 02:15:06 14900/20000 prot-na_14900.pdb -1620474.71 2026-05-23 02:15:29 15000/20000 prot-na_15000.pdb -1462723.91 2026-05-23 02:15:51 15100/20000 prot-na_15100.pdb -1899064.70 2026-05-23 02:16:14 15200/20000 prot-na_15200.pdb -3269403.68 2026-05-23 02:16:36 15300/20000 prot-na_15300.pdb -2540539.71 2026-05-23 02:16:58 15400/20000 prot-na_15400.pdb -2283821.43 2026-05-23 02:17:21 15500/20000 prot-na_15500.pdb -1830735.95 2026-05-23 02:17:43 15600/20000 prot-na_15600.pdb -1961207.09 2026-05-23 02:18:06 15700/20000 prot-na_15700.pdb -1904957.58 2026-05-23 02:18:28 15800/20000 prot-na_15800.pdb -2053699.36 2026-05-23 02:18:51 15900/20000 prot-na_15900.pdb -1759836.00 2026-05-23 02:19:13 16000/20000 prot-na_16000.pdb -2817324.42 2026-05-23 02:19:36 16100/20000 prot-na_16100.pdb -3971714.87 2026-05-23 02:19:58 16200/20000 prot-na_16200.pdb -1868596.24 2026-05-23 02:20:20 16300/20000 prot-na_16300.pdb -1367089.13 2026-05-23 02:20:42 16400/20000 prot-na_16400.pdb -1977860.56 2026-05-23 02:21:05 16500/20000 prot-na_16500.pdb -2906655.58 2026-05-23 02:21:28 16600/20000 prot-na_16600.pdb -1209018.75 2026-05-23 02:21:50 16700/20000 prot-na_16700.pdb -1923029.92 2026-05-23 02:22:12 16800/20000 prot-na_16800.pdb -2756964.91 2026-05-23 02:22:34 16900/20000 prot-na_16900.pdb -1736544.68 2026-05-23 02:22:56 17000/20000 prot-na_17000.pdb -2001199.18 2026-05-23 02:23:19 17100/20000 prot-na_17100.pdb -1580136.35 2026-05-23 02:23:42 17200/20000 prot-na_17200.pdb -2212362.68 2026-05-23 02:24:04 17300/20000 prot-na_17300.pdb -1613717.58 2026-05-23 02:24:27 17400/20000 prot-na_17400.pdb -1999648.47 2026-05-23 02:24:49 17500/20000 prot-na_17500.pdb -2089855.29 2026-05-23 02:25:12 17600/20000 prot-na_17600.pdb -2403265.83 2026-05-23 02:25:34 17700/20000 prot-na_17700.pdb -3714484.56 2026-05-23 02:25:57 17800/20000 prot-na_17800.pdb -1882970.53 2026-05-23 02:26:19 17900/20000 prot-na_17900.pdb -1254111.70 2026-05-23 02:26:42 18000/20000 prot-na_18000.pdb -3279101.60 2026-05-23 02:27:04 18100/20000 prot-na_18100.pdb -2731035.67 2026-05-23 02:27:27 18200/20000 prot-na_18200.pdb -1799881.26 2026-05-23 02:27:50 18300/20000 prot-na_18300.pdb -2011045.10 2026-05-23 02:28:12 18400/20000 prot-na_18400.pdb -1390191.86 2026-05-23 02:28:35 18500/20000 prot-na_18500.pdb -1477990.25 2026-05-23 02:28:57 18600/20000 prot-na_18600.pdb -1750671.66 2026-05-23 02:29:20 18700/20000 prot-na_18700.pdb -1670379.10 2026-05-23 02:29:42 18800/20000 prot-na_18800.pdb -1256786.48 2026-05-23 02:30:05 18900/20000 prot-na_18900.pdb -2284934.77 2026-05-23 02:30:27 19000/20000 prot-na_19000.pdb -2482232.39 2026-05-23 02:30:50 19100/20000 prot-na_19100.pdb -3999702.14 2026-05-23 02:31:12 19200/20000 prot-na_19200.pdb -1576991.31 2026-05-23 02:31:35 19300/20000 prot-na_19300.pdb -1463325.98 2026-05-23 02:31:58 19400/20000 prot-na_19400.pdb -1939254.38 2026-05-23 02:32:21 19500/20000 prot-na_19500.pdb -4138656.51 2026-05-23 02:32:43 19600/20000 prot-na_19600.pdb -1870462.06 2026-05-23 02:33:06 19700/20000 prot-na_19700.pdb -1662420.30 2026-05-23 02:33:29 19800/20000 prot-na_19800.pdb -1682756.37 2026-05-23 02:33:51 19900/20000 prot-na_19900.pdb -2047944.70 2026-05-23 02:34:14 20000/20000 prot-na_20000.pdb -1593679.01 2026-05-23 02:34:14 DARS scoring end 2026-05-23 02:34:14 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-05-23 02:34:14 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-05-23 02:34:14 100 best scored structures 2026-05-23 02:34:14 1 prot-na_5319.pdb -5760711.4 2026-05-23 02:34:14 2 prot-na_10078.pdb -5733170.14 2026-05-23 02:34:14 3 prot-na_9613.pdb -5574243.32 2026-05-23 02:34:14 4 prot-na_4400.pdb -5465189.73 2026-05-23 02:34:14 5 prot-na_2507.pdb -5115367.02 2026-05-23 02:34:14 6 prot-na_18844.pdb -5043813.02 2026-05-23 02:34:14 7 prot-na_1262.pdb -5037933.58 2026-05-23 02:34:14 8 prot-na_19837.pdb -4931649.37 2026-05-23 02:34:14 9 prot-na_778.pdb -4821773.97 2026-05-23 02:34:14 10 prot-na_3143.pdb -4791215.96 2026-05-23 02:34:14 11 prot-na_1613.pdb -4760839.47 2026-05-23 02:34:14 12 prot-na_12006.pdb -4749493.04 2026-05-23 02:34:14 13 prot-na_3900.pdb -4747525.5 2026-05-23 02:34:14 14 prot-na_6186.pdb -4715587.48 2026-05-23 02:34:14 15 prot-na_4256.pdb -4707619.01 2026-05-23 02:34:14 16 prot-na_16759.pdb -4706319.54 2026-05-23 02:34:14 17 prot-na_2177.pdb -4699293.19 2026-05-23 02:34:14 18 prot-na_7817.pdb -4682213.84 2026-05-23 02:34:14 19 prot-na_7392.pdb -4678973.51 2026-05-23 02:34:14 20 prot-na_16508.pdb -4664103.03 2026-05-23 02:34:14 21 prot-na_8163.pdb -4607436.79 2026-05-23 02:34:14 22 prot-na_8543.pdb -4589999.17 2026-05-23 02:34:14 23 prot-na_3840.pdb -4589793.51 2026-05-23 02:34:14 24 prot-na_6739.pdb -4589478.14 2026-05-23 02:34:14 25 prot-na_726.pdb -4578291.04 2026-05-23 02:34:14 26 prot-na_6442.pdb -4568848.58 2026-05-23 02:34:14 27 prot-na_2150.pdb -4548757.31 2026-05-23 02:34:14 28 prot-na_9100.pdb -4540227.56 2026-05-23 02:34:14 29 prot-na_1942.pdb -4521508.3 2026-05-23 02:34:14 30 prot-na_16859.pdb -4515397.65 2026-05-23 02:34:14 31 prot-na_19091.pdb -4506084.81 2026-05-23 02:34:14 32 prot-na_11394.pdb -4500973.96 2026-05-23 02:34:14 33 prot-na_19811.pdb -4497749.78 2026-05-23 02:34:14 34 prot-na_710.pdb -4486115.01 2026-05-23 02:34:14 35 prot-na_9147.pdb -4483459.14 2026-05-23 02:34:14 36 prot-na_9721.pdb -4481505.0 2026-05-23 02:34:14 37 prot-na_17575.pdb -4480978.8 2026-05-23 02:34:14 38 prot-na_16885.pdb -4477258.8 2026-05-23 02:34:14 39 prot-na_16673.pdb -4474285.99 2026-05-23 02:34:14 40 prot-na_19115.pdb -4473505.08 2026-05-23 02:34:14 41 prot-na_4217.pdb -4467662.66 2026-05-23 02:34:14 42 prot-na_15624.pdb -4465122.04 2026-05-23 02:34:14 43 prot-na_86.pdb -4461909.43 2026-05-23 02:34:14 44 prot-na_12919.pdb -4458664.52 2026-05-23 02:34:14 45 prot-na_6994.pdb -4454875.49 2026-05-23 02:34:14 46 prot-na_160.pdb -4440740.5 2026-05-23 02:34:14 47 prot-na_7291.pdb -4436883.75 2026-05-23 02:34:14 48 prot-na_16710.pdb -4430856.29 2026-05-23 02:34:14 49 prot-na_13343.pdb -4421268.93 2026-05-23 02:34:14 50 prot-na_3764.pdb -4420932.73 2026-05-23 02:34:14 51 prot-na_1406.pdb -4419232.5 2026-05-23 02:34:14 52 prot-na_6722.pdb -4414083.82 2026-05-23 02:34:14 53 prot-na_16034.pdb -4412909.85 2026-05-23 02:34:14 54 prot-na_8657.pdb -4412882.69 2026-05-23 02:34:14 55 prot-na_48.pdb -4408555.19 2026-05-23 02:34:14 56 prot-na_629.pdb -4403208.07 2026-05-23 02:34:14 57 prot-na_8293.pdb -4400976.04 2026-05-23 02:34:14 58 prot-na_5573.pdb -4400125.27 2026-05-23 02:34:14 59 prot-na_7983.pdb -4392321.18 2026-05-23 02:34:14 60 prot-na_360.pdb -4390743.21 2026-05-23 02:34:14 61 prot-na_1204.pdb -4377465.34 2026-05-23 02:34:14 62 prot-na_4224.pdb -4369948.0 2026-05-23 02:34:14 63 prot-na_107.pdb -4364138.32 2026-05-23 02:34:14 64 prot-na_9782.pdb -4353680.28 2026-05-23 02:34:14 65 prot-na_1588.pdb -4352232.33 2026-05-23 02:34:14 66 prot-na_7456.pdb -4348585.69 2026-05-23 02:34:14 67 prot-na_15011.pdb -4348122.29 2026-05-23 02:34:14 68 prot-na_775.pdb -4346004.26 2026-05-23 02:34:14 69 prot-na_19303.pdb -4334720.6 2026-05-23 02:34:14 70 prot-na_17768.pdb -4330135.04 2026-05-23 02:34:14 71 prot-na_11235.pdb -4326122.82 2026-05-23 02:34:14 72 prot-na_2034.pdb -4320915.83 2026-05-23 02:34:14 73 prot-na_14561.pdb -4317865.47 2026-05-23 02:34:14 74 prot-na_3322.pdb -4312259.69 2026-05-23 02:34:14 75 prot-na_3630.pdb -4310274.28 2026-05-23 02:34:14 76 prot-na_13669.pdb -4309075.07 2026-05-23 02:34:14 77 prot-na_2944.pdb -4308568.14 2026-05-23 02:34:14 78 prot-na_18358.pdb -4306162.96 2026-05-23 02:34:14 79 prot-na_1330.pdb -4303012.57 2026-05-23 02:34:14 80 prot-na_484.pdb -4300441.75 2026-05-23 02:34:14 81 prot-na_16151.pdb -4299785.13 2026-05-23 02:34:14 82 prot-na_1407.pdb -4299732.08 2026-05-23 02:34:14 83 prot-na_5325.pdb -4297148.54 2026-05-23 02:34:14 84 prot-na_963.pdb -4292511.06 2026-05-23 02:34:14 85 prot-na_296.pdb -4290888.16 2026-05-23 02:34:14 86 prot-na_8652.pdb -4284194.6 2026-05-23 02:34:14 87 prot-na_1466.pdb -4280271.27 2026-05-23 02:34:14 88 prot-na_10883.pdb -4279642.15 2026-05-23 02:34:14 89 prot-na_92.pdb -4278439.05 2026-05-23 02:34:14 90 prot-na_11054.pdb -4276212.79 2026-05-23 02:34:14 91 prot-na_3449.pdb -4271788.17 2026-05-23 02:34:14 92 prot-na_4230.pdb -4268036.67 2026-05-23 02:34:14 93 prot-na_6615.pdb -4262465.97 2026-05-23 02:34:14 94 prot-na_84.pdb -4245729.8 2026-05-23 02:34:14 95 prot-na_7023.pdb -4245394.94 2026-05-23 02:34:14 96 prot-na_53.pdb -4244068.46 2026-05-23 02:34:14 97 prot-na_9336.pdb -4243999.31 2026-05-23 02:34:14 98 prot-na_1410.pdb -4242654.38 2026-05-23 02:34:14 99 prot-na_15186.pdb -4241849.53 2026-05-23 02:34:14 100 prot-na_1832.pdb -4240807.88 2026-05-23 02:34:14 Chains: C,D 2026-05-23 02:34:31 100 best scored structures 2026-05-23 02:34:31 GRAMM analysis selected for further analysis: prot-na_10 2026-05-23 02:34:31 Cluster #1 with 5 structures 2026-05-23 02:34:31 1 prot-na_4400.pdb -5465189.73 2026-05-23 02:34:31 2 prot-na_3900.pdb -4747525.5 2026-05-23 02:34:31 3 prot-na_13669.pdb -4309075.07 2026-05-23 02:34:31 4 prot-na_1466.pdb -4280271.27 2026-05-23 02:34:31 5 prot-na_11054.pdb -4276212.79 2026-05-23 02:34:31 Cluster #2 with 5 structures 2026-05-23 02:34:31 1 prot-na_2507.pdb -5115367.02 2026-05-23 02:34:31 2 prot-na_19091.pdb -4506084.81 2026-05-23 02:34:31 3 prot-na_9147.pdb -4483459.14 2026-05-23 02:34:31 4 prot-na_1406.pdb -4419232.5 2026-05-23 02:34:31 5 prot-na_484.pdb -4300441.75 2026-05-23 02:34:31 Sent to refinement: clusters_found|prot-na_4400.pdb|prot-na_2507.pdb 2026-05-23 02:34:31 Sent to refinement: clusters_found|prot-na_4400.pdb|prot-na_2507.pdb 2026-05-23 02:34:31 DARS clustering end 2026-05-23 02:34:31 MC (refinement) init 2026-05-23 02:34:31 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/ 2026-05-23 02:34:31 Refinement of #1 /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_4400.pdb 2026-05-23 02:34:31 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb 2026-05-23 02:39:43 Refinement of #2 /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_2507.pdb 2026-05-23 02:39:43 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb 2026-05-23 02:44:56 start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U20 in the chain C is not compleet Missed atom C4' in the U 20 Missed atom C3' in the U 20 Missed atom C1' in the U 20 Missed atom C2' in the U 20 Missed atom O4' in the U 20 Missed atom N1 in the U 20 Missed atom C2 in the U 20 Missed atom N3 in the U 20 Missed atom C4 in the U 20 Missed atom C6 in the U 20 Missed atom C5 in the U 20 Warning, residue U20 in the chain D is not compleet Missed atom C4' in the U 20 Missed atom C3' in the U 20 Missed atom C1' in the U 20 Missed atom C2' in the U 20 Missed atom O4' in the U 20 Missed atom N1 in the U 20 Missed atom C2 in the U 20 Missed atom N3 in the U 20 Missed atom C4 in the U 20 Missed atom C6 in the U 20 Missed atom C5 in the U 20 0 - -1914526.88 -2548133.40 -2266393.49 2900000.00 1 T -1967647.33 -2617881.10 -2349766.23 3000000.00 T= 15000.0 K progress 0.1 2 R -2384022.18 -2628826.07 -2355196.11 2600000.00 T= 14985.295 K progress 0.2 3 R -2519305.87 -2665376.46 -2453929.41 2600000.00 T= 14941.18 K progress 0.3 4 T -2564304.18 -2671552.64 -2392751.54 2500000.00 T= 14926.475 K progress 0.4 5 R -2568534.24 -2671885.80 -2396648.44 2500000.00 T= 14911.77 K progress 0.5 6 T -2391982.36 -2357094.01 -2134888.35 2100000.00 T= 14852.95 K progress 0.6 7 T -2478822.49 -2522229.83 -2256592.66 2300000.00 T= 14764.72 K progress 0.7 8 R -2535566.88 -2499298.86 -2236268.02 2200000.00 T= 14750.015 K progress 0.8 9 T -2669261.59 -2355040.50 -2114221.09 1800000.00 T= 14720.605 K progress 0.9 10 T -2858191.75 -2745674.97 -2512516.78 2400000.00 T= 14705.9 K progress 1.0 11 R -3317339.53 -2845241.93 -2572097.60 2100000.00 T= 14661.785 K progress 1.1 12 R -3307716.28 -2839634.84 -2568081.44 2100000.00 T= 14602.965 K progress 1.2 13 R -2931500.54 -2743150.94 -2488349.60 2300000.00 T= 14573.555 K progress 1.3 14 R -2871492.35 -2696387.39 -2475104.95 2300000.00 T= 14558.85 K progress 1.4 15 T -3178501.97 -2631763.03 -2446738.94 1900000.00 T= 14485.325 K progress 1.5 16 R -3178293.54 -2631763.03 -2446530.51 1900000.00 T= 14382.39 K progress 1.6 17 T -3291451.08 -2695815.00 -2495636.08 1900000.00 T= 14352.98 K progress 1.7 18 T -3596322.48 -2862230.98 -2634091.50 1900000.00 T= 14323.57 K progress 1.8 19 T -3865185.39 -2784033.54 -2581151.85 1500000.00 T= 14132.405 K progress 1.9 20 R -3588009.28 -2876332.21 -2611677.07 1900000.00 T= 14088.29 K progress 2.0 21 R -3818879.13 -2825860.93 -2593018.19 1600000.00 T= 14044.175 K progress 2.1 22 R -3860273.87 -2853302.66 -2606971.21 1600000.00 T= 14000.06 K progress 2.2 23 T -3909951.39 -2686265.46 -2423685.93 1200000.00 T= 13911.83 K progress 2.3 24 R -3893788.50 -2684004.82 -2409783.68 1200000.00 T= 13779.485 K progress 2.4 25 T -3765044.26 -2746065.41 -2518978.86 1500000.00 T= 13750.075 K progress 2.5 26 R -3785475.86 -2752666.97 -2532808.89 1500000.00 T= 13573.615 K progress 2.6 27 R -3766882.60 -2825219.74 -2541662.85 1600000.00 T= 13500.09 K progress 2.7 28 T -3768128.07 -2672609.81 -2395518.27 1300000.00 T= 13397.155 K progress 2.8 29 T -3628886.84 -2567976.86 -2260909.98 1200000.00 T= 13367.745 K progress 2.9 30 T -3631821.21 -2756428.06 -2475393.14 1600000.00 T= 13338.335 K progress 3.0 31 R -3584728.35 -2727093.91 -2457634.43 1600000.00 T= 13294.22 K progress 3.1 32 T -3625994.76 -2790365.51 -2535629.25 1700000.00 T= 13279.515 K progress 3.2 33 R -3783042.55 -2812224.67 -2570817.87 1600000.00 T= 13235.4 K progress 3.3 34 R -3714602.42 -2776997.48 -2537604.95 1600000.00 T= 13220.695 K progress 3.4 35 T -3570015.41 -2716497.38 -2453518.03 1600000.00 T= 13147.17 K progress 3.5 36 R -3487431.77 -2719907.05 -2467524.72 1700000.00 T= 12956.005 K progress 3.6 37 T -4066962.32 -2921149.87 -2645812.45 1500000.00 T= 12941.3 K progress 3.7 38 R -3967095.05 -2849306.02 -2617789.03 1500000.00 T= 12853.07 K progress 3.8 39 T -3874195.79 -2665303.00 -2408892.79 1200000.00 T= 12838.365 K progress 3.9 40 R -3741377.15 -2571374.98 -2370002.17 1200000.00 T= 12691.315 K progress 4.0 41 R -3807856.04 -2697832.21 -2410023.83 1300000.00 T= 12603.085 K progress 4.1 42 T -4150222.20 -2807525.08 -2542697.12 1200000.00 T= 12588.38 K progress 4.2 43 R -4133085.03 -2799289.89 -2533795.14 1200000.00 T= 12000.18 K progress 4.3 44 R -4291793.40 -2903998.05 -2587795.35 1200000.00 T= 11897.245 K progress 4.4 45 R -4122579.36 -2812677.19 -2509902.17 1200000.00 T= 11529.62 K progress 4.5 46 R -4021039.75 -2852137.68 -2568902.07 1400000.00 T= 11500.21 K progress 4.6 47 R -4086673.98 -2838720.50 -2547953.48 1300000.00 T= 11470.8 K progress 4.7 48 R -4059423.73 -2817736.78 -2541686.95 1300000.00 T= 11411.98 K progress 4.8 49 T -3953255.17 -2660807.60 -2392447.58 1100000.00 T= 11397.275 K progress 4.9 50 T -3943537.68 -2716845.05 -2426692.63 1200000.00 T= 11235.52 K progress 5.0 51 T -4021766.40 -2746382.08 -2475384.33 1200000.00 T= 11147.29 K progress 5.1 52 R -3970296.90 -2820891.70 -2549405.19 1400000.00 T= 11000.24 K progress 5.2 53 R -3941753.81 -2804603.92 -2537149.90 1400000.00 T= 10970.83 K progress 5.3 54 T -3464142.52 -2765728.91 -2498413.62 1800000.00 T= 10941.42 K progress 5.4 55 T -3762329.44 -2708922.30 -2453407.14 1400000.00 T= 10853.19 K progress 5.5 56 T -4134151.50 -2937449.82 -2596701.68 1400000.00 T= 10838.485 K progress 5.6 57 T -4138077.67 -2950187.70 -2687889.97 1500000.00 T= 10573.795 K progress 5.7 58 T -4436620.84 -3154334.34 -2782286.50 1500000.00 T= 10500.27 K progress 5.8 59 R -4534134.60 -3190530.12 -2843604.47 1500000.00 T= 10103.235 K progress 5.9 60 R -4412001.30 -3134152.71 -2777848.59 1500000.00 T= 9853.25 K progress 6.0 61 R -4447009.91 -3154047.84 -2792962.07 1500000.00 T= 9456.215 K progress 6.1 62 R -4573998.02 -3227906.10 -2846091.93 1500000.00 T= 9279.755 K progress 6.2 63 R -4446688.50 -3158317.43 -2788371.06 1500000.00 T= 8353.34 K progress 6.3 64 R -4347241.93 -3021477.77 -2725764.16 1400000.00 T= 7691.615 K progress 6.4 65 R -4425620.71 -3142982.56 -2782638.14 1500000.00 T= 7662.205 K progress 6.5 66 R -4490563.63 -3169580.55 -2820983.08 1500000.00 T= 7647.5 K progress 6.6 67 R -4483101.25 -3166011.36 -2817089.88 1500000.00 T= 6735.79 K progress 6.7 68 R -4489188.61 -3169206.91 -2819981.69 1500000.00 T= 6632.855 K progress 6.8 69 R -4510461.88 -3182883.09 -2827578.78 1500000.00 T= 6279.935 K progress 6.9 70 R -4515091.34 -3184621.57 -2830469.76 1500000.00 T= 5941.72 K progress 7.0 71 R -4501150.16 -3175626.71 -2825523.45 1500000.00 T= 5559.39 K progress 7.1 72 R -4545756.68 -3202391.22 -2843365.46 1500000.00 T= 4706.5 K progress 7.2 73 R -4470275.25 -3176527.79 -2793747.46 1500000.00 T= 4074.185 K progress 7.3 74 R -4506605.08 -3194722.47 -2811882.60 1500000.00 T= 2897.785 K progress 7.4 75 R -4514330.44 -3191908.86 -2822421.58 1500000.00 T= 2721.325 K progress 7.5 76 R -4552627.49 -3219749.78 -2832877.71 1500000.00 T= 2530.16 K progress 7.6 77 R -4556269.41 -3218628.42 -2837640.99 1500000.00 T= 2427.225 K progress 7.7 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/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U20 in the chain C is not compleet Missed atom C4' in the U 20 Missed atom C3' in the U 20 Missed atom C1' in the U 20 Missed atom C2' in the U 20 Missed atom O4' in the U 20 Missed atom N1 in the U 20 Missed atom C2 in the U 20 Missed atom N3 in the U 20 Missed atom C4 in the U 20 Missed atom C6 in the U 20 Missed atom C5 in the U 20 Warning, residue U20 in the chain D is not compleet Missed atom C4' in the U 20 Missed atom C3' in the U 20 Missed atom C1' in the U 20 Missed atom C2' in the U 20 Missed atom O4' in the U 20 Missed atom N1 in the U 20 Missed atom C2 in the U 20 Missed atom N3 in the U 20 Missed atom C4 in the U 20 Missed atom C6 in the U 20 Missed atom C5 in the U 20 0 - -1084292.36 -2442347.30 -2241945.07 3600000.00 1 R -1411448.10 -2416694.46 -2194753.64 3200000.00 T= 15000.0 K progress 0.1 2 R -1755692.41 -2546136.21 -2309556.20 3100000.00 T= 14970.59 K progress 0.2 3 T -2050056.98 -2314007.71 -2136049.27 2400000.00 T= 14941.18 K progress 0.3 4 R -1927595.84 -2246433.57 -2081162.28 2400000.00 T= 14867.655 K progress 0.4 5 T -1701638.84 -1877499.96 -1824138.89 2000000.00 T= 14764.72 K progress 0.5 6 T -1996964.07 -1500951.57 -1496012.50 1000000.00 T= 14750.015 K progress 0.6 7 T -2057230.88 -1477431.72 -1379799.16 800000.00 T= 14735.31 K progress 0.7 8 R -2232105.01 -1529367.85 -1402737.16 700000.00 T= 14705.9 K progress 0.8 9 R -2279506.42 -1495720.28 -1383786.14 600000.00 T= 14691.195 K progress 0.9 10 R -2360935.66 -1543731.31 -1417204.35 600000.00 T= 14514.735 K progress 1.0 11 T -2458749.76 -1551559.59 -1507190.16 600000.00 T= 14411.8 K progress 1.1 12 T -2401675.28 -1675116.77 -1626558.51 900000.00 T= 14352.98 K progress 1.2 13 T -2238956.47 -1711029.45 -1627927.01 1100000.00 T= 14250.045 K progress 1.3 14 R -2301754.45 -1750426.49 -1651327.96 1100000.00 T= 14205.93 K progress 1.4 15 R -2354072.12 -1771535.55 -1682536.56 1100000.00 T= 14191.225 K progress 1.5 16 R -2720202.38 -1719346.73 -1600855.65 600000.00 T= 14176.52 K progress 1.6 17 T -2545010.89 -1917867.22 -1827143.67 1200000.00 T= 14044.175 K progress 1.7 18 R -2554412.15 -1925933.45 -1828478.70 1200000.00 T= 14029.47 K progress 1.8 19 R -2558484.96 -1923835.05 -1834649.91 1200000.00 T= 13911.83 K progress 1.9 20 T -2771041.16 -1627257.88 -1543783.28 400000.00 T= 13882.42 K progress 2.0 21 R -2775565.54 -1625949.24 -1549616.30 400000.00 T= 13823.6 K progress 2.1 22 T -2664134.22 -1569901.84 -1494232.38 400000.00 T= 13794.19 K progress 2.2 23 T -2540852.99 -1505507.09 -1435345.90 400000.00 T= 13779.485 K progress 2.3 24 R -2757251.41 -1667035.60 -1590215.80 500000.00 T= 13764.78 K progress 2.4 25 T -2946857.91 -1778765.92 -1668091.99 500000.00 T= 13647.14 K progress 2.5 26 R -2942305.55 -1773243.57 -1669061.98 500000.00 T= 13632.435 K progress 2.6 27 R -2917883.79 -1802867.60 -1715016.19 600000.00 T= 13588.32 K progress 2.7 28 T -2621021.71 -1597330.62 -1523691.09 500000.00 T= 13573.615 K progress 2.8 29 R -2623430.15 -1596739.56 -1526690.60 500000.00 T= 13558.91 K progress 2.9 30 R -2657248.63 -1610975.63 -1546272.99 500000.00 T= 13544.205 K progress 3.0 31 T -2675436.93 -1696522.08 -1578914.85 600000.00 T= 13397.155 K progress 3.1 32 R -2691567.81 -1633181.99 -1558385.82 500000.00 T= 13323.63 K progress 3.2 33 R -2767689.34 -1659409.59 -1608279.75 500000.00 T= 13294.22 K progress 3.3 34 T -2660255.23 -1630144.85 -1530110.38 500000.00 T= 13132.465 K progress 3.4 35 R -2715167.03 -1653672.28 -1561494.75 500000.00 T= 13058.94 K progress 3.5 36 R -2617791.14 -1702239.97 -1615551.17 700000.00 T= 13000.12 K progress 3.6 37 R -2583657.83 -1805265.20 -1678392.64 900000.00 T= 12911.89 K progress 3.7 38 R -2542778.20 -1779209.51 -1663568.69 900000.00 T= 12882.48 K progress 3.8 39 R -2695019.75 -1805151.96 -1689867.79 800000.00 T= 12823.66 K progress 3.9 40 R -2694053.82 -1803745.21 -1690308.62 800000.00 T= 12779.545 K progress 4.0 41 R -2695476.92 -1813397.03 -1682079.90 800000.00 T= 12735.43 K progress 4.1 42 R -2692254.76 -1803745.21 -1688509.56 800000.00 T= 12706.02 K progress 4.2 43 R -2711943.17 -1820584.40 -1691358.77 800000.00 T= 12603.085 K progress 4.3 44 R -2693361.13 -1800370.34 -1692990.79 800000.00 T= 12544.265 K progress 4.4 45 R -2779274.14 -1809168.67 -1670105.47 700000.00 T= 12323.69 K progress 4.5 46 T -2817003.14 -1744701.85 -1672301.29 600000.00 T= 12294.28 K progress 4.6 47 T -2919627.44 -1761862.45 -1657764.99 500000.00 T= 12279.575 K progress 4.7 48 R -2949092.58 -1772862.87 -1676229.70 500000.00 T= 12235.46 K progress 4.8 49 T -2943602.15 -1755151.97 -1688450.18 500000.00 T= 12191.345 K progress 4.9 50 T -2540920.52 -1715663.25 -1625257.27 800000.00 T= 11867.835 K progress 5.0 51 R -2533454.99 -1706514.47 -1626940.52 800000.00 T= 11853.13 K progress 5.1 52 R -2685538.71 -1743232.40 -1642306.32 700000.00 T= 11838.425 K progress 5.2 53 R -2669337.01 -1725968.62 -1643368.39 700000.00 T= 11823.72 K progress 5.3 54 R -2810929.65 -1739590.49 -1671339.16 600000.00 T= 11809.015 K progress 5.4 55 R -2842046.96 -1726346.10 -1615700.86 500000.00 T= 11676.67 K progress 5.5 56 T -2548547.59 -1773234.35 -1675313.25 900000.00 T= 11588.44 K progress 5.6 57 R -2664152.03 -1824500.29 -1739651.75 900000.00 T= 11514.915 K progress 5.7 58 T -2773082.62 -1874437.24 -1798645.38 900000.00 T= 11367.865 K progress 5.8 59 T -2723362.43 -1855746.67 -1767615.77 900000.00 T= 11044.355 K progress 5.9 60 T -2733079.83 -1791534.82 -1741545.01 800000.00 T= 10985.535 K progress 6.0 61 R -2636893.33 -1782669.83 -1654223.50 800000.00 T= 10956.125 K progress 6.1 62 R -2785562.00 -1761416.47 -1724145.53 700000.00 T= 10941.42 K progress 6.2 63 T -2941756.16 -1959896.28 -1881859.88 900000.00 T= 10897.305 K progress 6.3 64 R -2909130.75 -1951231.92 -1857898.83 900000.00 T= 9941.48 K progress 6.4 65 R -2941756.16 -1959896.28 -1881859.88 900000.00 T= 9617.97 K progress 6.5 66 R -2769143.07 -1923128.79 -1846014.29 1000000.00 T= 9603.265 K progress 6.6 67 R -2979866.10 -1975338.50 -1904527.61 900000.00 T= 9323.87 K progress 6.7 68 R -2795406.50 -1931293.48 -1864113.02 1000000.00 T= 9220.935 K progress 6.8 69 R -2841956.57 -1922005.95 -1819950.62 900000.00 T= 8926.835 K progress 6.9 70 T -3002743.85 -2033199.21 -1969544.64 1000000.00 T= 8823.9 K progress 7.0 71 R -3016453.45 -2036486.12 -1979967.34 1000000.00 T= 8662.145 K progress 7.1 72 R -3020193.58 -2037195.61 -1982997.97 1000000.00 T= 8573.915 K progress 7.2 73 T -3307863.63 -2055417.05 -1952446.58 700000.00 T= 8544.505 K progress 7.3 74 R -3291689.64 -2050209.36 -1941480.28 700000.00 T= 8059.24 K progress 7.4 75 R -3241782.30 -2027899.86 -1913882.44 700000.00 T= 7794.55 K progress 7.5 76 T -3112573.50 -1788457.81 -1724115.69 400000.00 T= 7765.14 K progress 7.6 77 T -3134011.44 -1850156.26 -1783855.18 500000.00 T= 7147.53 K progress 7.7 78 R -2999561.09 -1793666.14 -1705894.95 500000.00 T= 6912.25 K progress 7.8 79 T -3190088.25 -1898852.06 -1791236.20 500000.00 T= 6706.38 K progress 7.9 80 T -3162678.05 -1915950.35 -1846727.70 600000.00 T= 6647.56 K progress 8.0 81 T -3307831.08 -1983713.94 -1924117.14 600000.00 T= 6618.15 K progress 8.1 82 R -3306281.17 -1996097.05 -1910184.11 600000.00 T= 6382.87 K progress 8.2 83 R -3334784.47 -1988998.48 -1945785.99 600000.00 T= 6265.23 K progress 8.3 84 R -3332243.15 -2006152.20 -1926090.95 600000.00 T= 6177.0 K progress 8.4 85 R -3345720.75 -1961709.09 -1884011.66 500000.00 T= 6147.59 K progress 8.5 86 T -3335773.19 -2056356.67 -1979416.52 700000.00 T= 5735.85 K progress 8.6 87 T -3311526.65 -2048719.91 -1962806.73 700000.00 T= 5721.145 K progress 8.7 88 T -3241891.62 -1964342.15 -1877549.48 600000.00 T= 5618.21 K progress 8.8 89 R -3396987.47 -2055427.48 -1941559.99 600000.00 T= 5559.39 K progress 8.9 90 T -3406117.85 -2088701.42 -2017416.43 700000.00 T= 5441.75 K progress 9.0 91 R -3435429.74 -2109134.79 -2026294.96 700000.00 T= 5250.585 K progress 9.1 92 R -3428408.30 -2097476.36 -2030931.93 700000.00 T= 4500.63 K progress 9.2 93 R -3431475.13 -2108979.76 -2022495.37 700000.00 T= 4397.695 K progress 9.3 94 R -3435349.87 -2112438.17 -2022911.70 700000.00 T= 3941.84 K progress 9.4 95 R -3364686.11 -2070484.11 -1994202.00 700000.00 T= 3706.56 K progress 9.5 96 R -3428408.30 -2097476.36 -2030931.93 700000.00 T= 3603.625 K progress 9.6 97 R -3428408.30 -2097476.36 -2030931.93 700000.00 T= 3133.065 K progress 9.7 98 R -3433448.21 -2104211.37 -2029236.84 700000.00 T= 3118.36 K progress 9.8 99 R -3436327.54 -2101902.06 -2034425.48 700000.00 T= 3030.13 K progress 9.9 100 R -3435349.87 -2112438.17 -2022911.70 700000.00 T= 2986.015 K progress 10.0 101 T -3479268.80 -2028082.44 -1951186.36 500000.00 T= 2515.455 K progress 10.1 102 T -3551830.88 -2153697.52 -2098133.36 700000.00 T= 2338.995 K progress 10.2 103 R -3550008.44 -2145849.09 -2104159.36 700000.00 T= 2118.42 K progress 10.3 104 R -3553492.08 -2152340.03 -2101152.06 700000.00 T= 2000.78 K progress 10.4 105 R -3557848.74 -2162363.44 -2095485.30 700000.00 T= 1368.465 K progress 10.5 106 R -3570232.41 -2165811.29 -2104421.12 700000.00 T= 721.445 K progress 10.6 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sat May 23 02:34:31 2026 ['prot-na_4400.pdb', 'prot-na_2507.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_4400.pdb dir: /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/ file: prot-na_4400.pdb find `pwd` -iname prot-na_4400.pdb copy /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_10/prot-na_4400.pdb to /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_2507.pdb dir: /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/ file: prot-na_2507.pdb find `pwd` -iname prot-na_2507.pdb copy /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16/prot-na_10/prot-na_2507.pdb to /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb run_mc::OK! = stderr empty 2026-05-23 02:44:56 npdock::MC (refinement) end 2026-05-23 02:44:56 npdock::OK 2026-05-23 02:44:56 Set finished status of d013c7ca-f2a8-4f9e-896a-80f204c15f16