2026-07-26 12:18:02 NPdock start 2026-07-26 12:18:02 ver: server 2026-07-26 12:18:02 mode: 11111 2026-07-26 12:18:02 is RNA? 1 2026-07-26 12:18:02 Interface: prot: '' na: '' 2026-07-26 12:18:02 Curr dir:/home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/ 2026-07-26 12:18:02 GRAMM in progress... 2026-07-26 12:18:02 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 12:53:11 GRAMM done 2026-07-26 12:53:11 DARS scoring in progress... 2026-07-26 12:53:11 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 12:53:12 DARS start [DARS_potential_v3_scoring.py] 2026-07-26 12:53:12 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-07-26 12:53:12 1/20000 na-prot_1000.pdb -1658360.54 2026-07-26 12:53:24 100/20000 na-prot_94.pdb -2085962.77 2026-07-26 12:53:37 200/20000 na-prot_194.pdb -1999571.46 2026-07-26 12:53:49 300/20000 na-prot_294.pdb -2394603.20 2026-07-26 12:54:01 400/20000 na-prot_394.pdb -1504851.86 2026-07-26 12:54:13 500/20000 na-prot_494.pdb -1646518.96 2026-07-26 12:54:25 600/20000 na-prot_594.pdb -1533896.09 2026-07-26 12:54:38 700/20000 na-prot_694.pdb -1675602.45 2026-07-26 12:54:50 800/20000 na-prot_794.pdb -1508554.77 2026-07-26 12:55:02 900/20000 na-prot_894.pdb -1629543.00 2026-07-26 12:55:15 1000/20000 na-prot_994.pdb -1450702.60 2026-07-26 12:55:27 1100/20000 na-prot_1100.pdb -853588.57 2026-07-26 12:55:40 1200/20000 na-prot_1200.pdb -1434058.14 2026-07-26 12:55:52 1300/20000 na-prot_1300.pdb -2059464.76 2026-07-26 12:56:05 1400/20000 na-prot_1400.pdb -2074151.62 2026-07-26 12:56:17 1500/20000 na-prot_1500.pdb -1342435.32 2026-07-26 12:56:30 1600/20000 na-prot_1600.pdb -2554597.47 2026-07-26 12:56:43 1700/20000 na-prot_1700.pdb -1328526.42 2026-07-26 12:56:55 1800/20000 na-prot_1800.pdb -1907217.77 2026-07-26 12:57:08 1900/20000 na-prot_1900.pdb -1408253.62 2026-07-26 12:57:22 2000/20000 na-prot_2000.pdb -2817476.75 2026-07-26 12:57:35 2100/20000 na-prot_2100.pdb -826572.91 2026-07-26 12:57:48 2200/20000 na-prot_2200.pdb -1669673.90 2026-07-26 12:58:01 2300/20000 na-prot_2300.pdb -1528416.21 2026-07-26 12:58:13 2400/20000 na-prot_2400.pdb -1099619.32 2026-07-26 12:58:26 2500/20000 na-prot_2500.pdb -1341605.21 2026-07-26 12:58:39 2600/20000 na-prot_2600.pdb -1229360.67 2026-07-26 12:58:52 2700/20000 na-prot_2700.pdb -1220273.21 2026-07-26 12:59:05 2800/20000 na-prot_2800.pdb -766158.01 2026-07-26 12:59:17 2900/20000 na-prot_2900.pdb -1742408.54 2026-07-26 12:59:30 3000/20000 na-prot_3000.pdb -1346210.18 2026-07-26 12:59:43 3100/20000 na-prot_3100.pdb -1629360.26 2026-07-26 12:59:56 3200/20000 na-prot_3200.pdb -1740129.72 2026-07-26 13:00:09 3300/20000 na-prot_3300.pdb -1372385.86 2026-07-26 13:00:22 3400/20000 na-prot_3400.pdb -824555.86 2026-07-26 13:00:35 3500/20000 na-prot_3500.pdb -2210804.99 2026-07-26 13:00:48 3600/20000 na-prot_3600.pdb -2497813.24 2026-07-26 13:01:01 3700/20000 na-prot_3700.pdb -2505362.92 2026-07-26 13:01:14 3800/20000 na-prot_3800.pdb -920319.07 2026-07-26 13:01:27 3900/20000 na-prot_3900.pdb -1855563.76 2026-07-26 13:01:41 4000/20000 na-prot_4000.pdb -1378212.48 2026-07-26 13:01:54 4100/20000 na-prot_4100.pdb -1156848.55 2026-07-26 13:02:07 4200/20000 na-prot_4200.pdb -1783072.35 2026-07-26 13:02:19 4300/20000 na-prot_4300.pdb -1991817.14 2026-07-26 13:02:32 4400/20000 na-prot_4400.pdb -1937755.12 2026-07-26 13:02:45 4500/20000 na-prot_4500.pdb -1766419.89 2026-07-26 13:02:57 4600/20000 na-prot_4600.pdb -1132298.93 2026-07-26 13:03:10 4700/20000 na-prot_4700.pdb -1597031.13 2026-07-26 13:03:23 4800/20000 na-prot_4800.pdb -651592.71 2026-07-26 13:03:36 4900/20000 na-prot_4900.pdb -1380823.56 2026-07-26 13:03:49 5000/20000 na-prot_5000.pdb -1791604.76 2026-07-26 13:04:02 5100/20000 na-prot_5100.pdb -1643464.50 2026-07-26 13:04:14 5200/20000 na-prot_5200.pdb -1637827.42 2026-07-26 13:04:27 5300/20000 na-prot_5300.pdb -1985226.33 2026-07-26 13:04:40 5400/20000 na-prot_5400.pdb -2278026.82 2026-07-26 13:04:53 5500/20000 na-prot_5500.pdb -1584068.03 2026-07-26 13:05:06 5600/20000 na-prot_5600.pdb -1728621.26 2026-07-26 13:05:19 5700/20000 na-prot_5700.pdb -1663588.88 2026-07-26 13:05:32 5800/20000 na-prot_5800.pdb -1151661.78 2026-07-26 13:05:45 5900/20000 na-prot_5900.pdb -1483059.05 2026-07-26 13:05:57 6000/20000 na-prot_6000.pdb -2041024.54 2026-07-26 13:06:10 6100/20000 na-prot_6100.pdb -974313.30 2026-07-26 13:06:26 6200/20000 na-prot_6200.pdb -2231573.77 2026-07-26 13:06:40 6300/20000 na-prot_6300.pdb -746297.35 2026-07-26 13:06:55 6400/20000 na-prot_6400.pdb -1176359.75 2026-07-26 13:07:09 6500/20000 na-prot_6500.pdb -1625707.71 2026-07-26 13:07:23 6600/20000 na-prot_6600.pdb -1576483.17 2026-07-26 13:07:36 6700/20000 na-prot_6700.pdb -1716298.19 2026-07-26 13:07:49 6800/20000 na-prot_6800.pdb -1134721.83 2026-07-26 13:08:02 6900/20000 na-prot_6900.pdb -1446596.59 2026-07-26 13:08:15 7000/20000 na-prot_7000.pdb -2037547.56 2026-07-26 13:08:28 7100/20000 na-prot_7100.pdb -720165.44 2026-07-26 13:08:41 7200/20000 na-prot_7200.pdb -1524168.20 2026-07-26 13:08:54 7300/20000 na-prot_7300.pdb -1487645.34 2026-07-26 13:09:07 7400/20000 na-prot_7400.pdb -1691973.32 2026-07-26 13:09:19 7500/20000 na-prot_7500.pdb -832152.48 2026-07-26 13:09:32 7600/20000 na-prot_7600.pdb -1481956.77 2026-07-26 13:09:45 7700/20000 na-prot_7700.pdb -1490706.29 2026-07-26 13:09:58 7800/20000 na-prot_7800.pdb -997622.26 2026-07-26 13:10:11 7900/20000 na-prot_7900.pdb -1075539.58 2026-07-26 13:10:24 8000/20000 na-prot_8000.pdb -1704567.23 2026-07-26 13:10:37 8100/20000 na-prot_8100.pdb -1979250.34 2026-07-26 13:10:49 8200/20000 na-prot_8200.pdb -1765367.73 2026-07-26 13:11:02 8300/20000 na-prot_8300.pdb -1418411.63 2026-07-26 13:11:15 8400/20000 na-prot_8400.pdb -923786.10 2026-07-26 13:11:28 8500/20000 na-prot_8500.pdb -2469022.04 2026-07-26 13:11:41 8600/20000 na-prot_8600.pdb -908344.01 2026-07-26 13:11:54 8700/20000 na-prot_8700.pdb -931360.28 2026-07-26 13:12:06 8800/20000 na-prot_8800.pdb -2231388.82 2026-07-26 13:12:19 8900/20000 na-prot_8900.pdb -706856.63 2026-07-26 13:12:32 9000/20000 na-prot_9000.pdb -1490867.22 2026-07-26 13:12:44 9100/20000 na-prot_9100.pdb -905957.36 2026-07-26 13:12:58 9200/20000 na-prot_9200.pdb -1652050.41 2026-07-26 13:13:11 9300/20000 na-prot_9300.pdb -1038055.20 2026-07-26 13:13:23 9400/20000 na-prot_9400.pdb -1440631.10 2026-07-26 13:13:36 9500/20000 na-prot_9500.pdb -1073233.66 2026-07-26 13:13:49 9600/20000 na-prot_9600.pdb -1712242.16 2026-07-26 13:14:02 9700/20000 na-prot_9700.pdb -2291640.33 2026-07-26 13:14:15 9800/20000 na-prot_9800.pdb -1063772.04 2026-07-26 13:14:27 9900/20000 na-prot_9900.pdb -796208.63 2026-07-26 13:14:40 10000/20000 na-prot_10000.pdb -1106348.28 2026-07-26 13:14:53 10100/20000 na-prot_10100.pdb -1860304.47 2026-07-26 13:15:05 10200/20000 na-prot_10200.pdb -1608657.30 2026-07-26 13:15:18 10300/20000 na-prot_10300.pdb -1799358.57 2026-07-26 13:15:31 10400/20000 na-prot_10400.pdb -2216512.75 2026-07-26 13:15:44 10500/20000 na-prot_10500.pdb -2428676.79 2026-07-26 13:15:57 10600/20000 na-prot_10600.pdb -1244641.67 2026-07-26 13:16:09 10700/20000 na-prot_10700.pdb -1112222.87 2026-07-26 13:16:22 10800/20000 na-prot_10800.pdb -1046497.75 2026-07-26 13:16:34 10900/20000 na-prot_10900.pdb -1888189.36 2026-07-26 13:16:47 11000/20000 na-prot_11000.pdb -1754059.75 2026-07-26 13:17:00 11100/20000 na-prot_11100.pdb -1213669.02 2026-07-26 13:17:12 11200/20000 na-prot_11200.pdb -1302387.03 2026-07-26 13:17:25 11300/20000 na-prot_11300.pdb -1999620.53 2026-07-26 13:17:38 11400/20000 na-prot_11400.pdb -617021.35 2026-07-26 13:17:51 11500/20000 na-prot_11500.pdb -1325411.39 2026-07-26 13:18:04 11600/20000 na-prot_11600.pdb -1546020.65 2026-07-26 13:18:17 11700/20000 na-prot_11700.pdb -1571846.14 2026-07-26 13:18:30 11800/20000 na-prot_11800.pdb -1253778.68 2026-07-26 13:18:43 11900/20000 na-prot_11900.pdb -1262998.95 2026-07-26 13:18:55 12000/20000 na-prot_12000.pdb -1010964.63 2026-07-26 13:19:08 12100/20000 na-prot_12100.pdb -1247636.13 2026-07-26 13:19:21 12200/20000 na-prot_12200.pdb -1980746.97 2026-07-26 13:19:33 12300/20000 na-prot_12300.pdb -1627342.30 2026-07-26 13:19:46 12400/20000 na-prot_12400.pdb -1553553.41 2026-07-26 13:19:59 12500/20000 na-prot_12500.pdb -1765130.54 2026-07-26 13:20:12 12600/20000 na-prot_12600.pdb -1697711.03 2026-07-26 13:20:25 12700/20000 na-prot_12700.pdb -2423657.27 2026-07-26 13:20:38 12800/20000 na-prot_12800.pdb -1331313.74 2026-07-26 13:20:51 12900/20000 na-prot_12900.pdb -1302137.73 2026-07-26 13:21:03 13000/20000 na-prot_13000.pdb -1423274.57 2026-07-26 13:21:16 13100/20000 na-prot_13100.pdb -2169577.63 2026-07-26 13:21:29 13200/20000 na-prot_13200.pdb -1652102.86 2026-07-26 13:21:42 13300/20000 na-prot_13300.pdb -1458191.97 2026-07-26 13:21:55 13400/20000 na-prot_13400.pdb -377507.02 2026-07-26 13:22:07 13500/20000 na-prot_13500.pdb -1410222.05 2026-07-26 13:22:20 13600/20000 na-prot_13600.pdb -1166247.02 2026-07-26 13:22:33 13700/20000 na-prot_13700.pdb -1090168.49 2026-07-26 13:22:47 13800/20000 na-prot_13800.pdb -1594990.91 2026-07-26 13:23:02 13900/20000 na-prot_13900.pdb -1429465.33 2026-07-26 13:23:17 14000/20000 na-prot_14000.pdb -1024028.00 2026-07-26 13:23:31 14100/20000 na-prot_14100.pdb -1429520.33 2026-07-26 13:23:44 14200/20000 na-prot_14200.pdb -1761641.12 2026-07-26 13:23:57 14300/20000 na-prot_14300.pdb -1913198.41 2026-07-26 13:24:10 14400/20000 na-prot_14400.pdb -1994886.44 2026-07-26 13:24:23 14500/20000 na-prot_14500.pdb -664765.77 2026-07-26 13:24:35 14600/20000 na-prot_14600.pdb -1545807.60 2026-07-26 13:24:48 14700/20000 na-prot_14700.pdb -1883706.13 2026-07-26 13:25:01 14800/20000 na-prot_14800.pdb -1813910.01 2026-07-26 13:25:14 14900/20000 na-prot_14900.pdb -1469729.64 2026-07-26 13:25:27 15000/20000 na-prot_15000.pdb -1388647.19 2026-07-26 13:25:40 15100/20000 na-prot_15100.pdb -1196864.18 2026-07-26 13:25:53 15200/20000 na-prot_15200.pdb -1009687.78 2026-07-26 13:26:06 15300/20000 na-prot_15300.pdb -455548.42 2026-07-26 13:26:19 15400/20000 na-prot_15400.pdb -681079.47 2026-07-26 13:26:32 15500/20000 na-prot_15500.pdb -1430382.56 2026-07-26 13:26:45 15600/20000 na-prot_15600.pdb -1386476.03 2026-07-26 13:26:58 15700/20000 na-prot_15700.pdb -1210178.54 2026-07-26 13:27:11 15800/20000 na-prot_15800.pdb -1060196.00 2026-07-26 13:27:24 15900/20000 na-prot_15900.pdb -1356057.01 2026-07-26 13:27:36 16000/20000 na-prot_16000.pdb -1758184.01 2026-07-26 13:27:49 16100/20000 na-prot_16100.pdb -619799.32 2026-07-26 13:28:02 16200/20000 na-prot_16200.pdb -1243651.71 2026-07-26 13:28:15 16300/20000 na-prot_16300.pdb -601378.43 2026-07-26 13:28:28 16400/20000 na-prot_16400.pdb -2593703.54 2026-07-26 13:28:40 16500/20000 na-prot_16500.pdb -1217684.08 2026-07-26 13:28:53 16600/20000 na-prot_16600.pdb -1874590.06 2026-07-26 13:29:06 16700/20000 na-prot_16700.pdb -1242389.24 2026-07-26 13:29:18 16800/20000 na-prot_16800.pdb -1371600.86 2026-07-26 13:29:31 16900/20000 na-prot_16900.pdb -1407430.08 2026-07-26 13:29:44 17000/20000 na-prot_17000.pdb -892735.33 2026-07-26 13:29:57 17100/20000 na-prot_17100.pdb -1372672.64 2026-07-26 13:30:10 17200/20000 na-prot_17200.pdb -2004974.88 2026-07-26 13:30:22 17300/20000 na-prot_17300.pdb -852695.07 2026-07-26 13:30:35 17400/20000 na-prot_17400.pdb -1202313.50 2026-07-26 13:30:48 17500/20000 na-prot_17500.pdb -1152209.18 2026-07-26 13:31:01 17600/20000 na-prot_17600.pdb -1468665.11 2026-07-26 13:31:13 17700/20000 na-prot_17700.pdb -847302.99 2026-07-26 13:31:26 17800/20000 na-prot_17800.pdb -1438367.19 2026-07-26 13:31:39 17900/20000 na-prot_17900.pdb -2021277.36 2026-07-26 13:31:52 18000/20000 na-prot_18000.pdb -1319477.52 2026-07-26 13:32:05 18100/20000 na-prot_18100.pdb -1004252.56 2026-07-26 13:32:17 18200/20000 na-prot_18200.pdb -1110851.98 2026-07-26 13:32:30 18300/20000 na-prot_18300.pdb -1262350.54 2026-07-26 13:32:43 18400/20000 na-prot_18400.pdb -2348682.55 2026-07-26 13:32:56 18500/20000 na-prot_18500.pdb -2166882.58 2026-07-26 13:33:08 18600/20000 na-prot_18600.pdb -1103307.40 2026-07-26 13:33:21 18700/20000 na-prot_18700.pdb -1588736.96 2026-07-26 13:33:34 18800/20000 na-prot_18800.pdb -843689.07 2026-07-26 13:33:47 18900/20000 na-prot_18900.pdb -703722.23 2026-07-26 13:33:59 19000/20000 na-prot_19000.pdb -1243865.07 2026-07-26 13:34:12 19100/20000 na-prot_19100.pdb -963610.32 2026-07-26 13:34:25 19200/20000 na-prot_19200.pdb -1680328.93 2026-07-26 13:34:38 19300/20000 na-prot_19300.pdb -1725106.70 2026-07-26 13:34:50 19400/20000 na-prot_19400.pdb -1411404.43 2026-07-26 13:35:03 19500/20000 na-prot_19500.pdb -1768795.83 2026-07-26 13:35:16 19600/20000 na-prot_19600.pdb -573816.51 2026-07-26 13:35:29 19700/20000 na-prot_19700.pdb -1402348.77 2026-07-26 13:35:42 19800/20000 na-prot_19800.pdb -1373439.90 2026-07-26 13:35:54 19900/20000 na-prot_19900.pdb -1188795.60 2026-07-26 13:36:07 20000/20000 na-prot_20000.pdb -1088204.61 2026-07-26 13:36:08 DARS scoring end 2026-07-26 13:36:08 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-26 13:36:08 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-26 13:36:08 100 best scored structures 2026-07-26 13:36:08 1 na-prot_436.pdb -4248063.78 2026-07-26 13:36:08 2 na-prot_17062.pdb -4197485.08 2026-07-26 13:36:08 3 na-prot_8039.pdb -4187005.98 2026-07-26 13:36:08 4 na-prot_1608.pdb -4072708.72 2026-07-26 13:36:08 5 na-prot_1721.pdb -3972210.67 2026-07-26 13:36:08 6 na-prot_2694.pdb -3970047.15 2026-07-26 13:36:08 7 na-prot_5420.pdb -3828715.82 2026-07-26 13:36:08 8 na-prot_9554.pdb -3761930.8 2026-07-26 13:36:08 9 na-prot_1079.pdb -3721385.55 2026-07-26 13:36:08 10 na-prot_1412.pdb -3691944.43 2026-07-26 13:36:08 11 na-prot_1837.pdb -3688956.75 2026-07-26 13:36:08 12 na-prot_207.pdb -3642399.04 2026-07-26 13:36:08 13 na-prot_10416.pdb -3600021.8 2026-07-26 13:36:08 14 na-prot_15863.pdb -3596978.31 2026-07-26 13:36:08 15 na-prot_3043.pdb -3547611.16 2026-07-26 13:36:08 16 na-prot_9789.pdb -3544866.61 2026-07-26 13:36:08 17 na-prot_3980.pdb -3522248.35 2026-07-26 13:36:08 18 na-prot_9.pdb -3516811.29 2026-07-26 13:36:08 19 na-prot_90.pdb -3512556.37 2026-07-26 13:36:08 20 na-prot_11770.pdb -3502945.78 2026-07-26 13:36:08 21 na-prot_13897.pdb -3489475.86 2026-07-26 13:36:08 22 na-prot_19158.pdb -3473149.36 2026-07-26 13:36:08 23 na-prot_11.pdb -3453876.58 2026-07-26 13:36:08 24 na-prot_15730.pdb -3450971.88 2026-07-26 13:36:08 25 na-prot_5689.pdb -3449246.59 2026-07-26 13:36:08 26 na-prot_13527.pdb -3441978.27 2026-07-26 13:36:08 27 na-prot_3803.pdb -3430735.12 2026-07-26 13:36:08 28 na-prot_4784.pdb -3420823.0 2026-07-26 13:36:08 29 na-prot_6951.pdb -3418739.21 2026-07-26 13:36:08 30 na-prot_19563.pdb -3407838.12 2026-07-26 13:36:08 31 na-prot_15510.pdb -3400004.19 2026-07-26 13:36:08 32 na-prot_13006.pdb -3396083.69 2026-07-26 13:36:08 33 na-prot_9852.pdb -3384872.22 2026-07-26 13:36:08 34 na-prot_9617.pdb -3382081.8 2026-07-26 13:36:08 35 na-prot_8297.pdb -3378030.74 2026-07-26 13:36:08 36 na-prot_1220.pdb -3376725.18 2026-07-26 13:36:08 37 na-prot_4284.pdb -3370566.97 2026-07-26 13:36:08 38 na-prot_7798.pdb -3357724.84 2026-07-26 13:36:08 39 na-prot_7624.pdb -3346128.85 2026-07-26 13:36:08 40 na-prot_6175.pdb -3327007.86 2026-07-26 13:36:08 41 na-prot_8364.pdb -3318209.19 2026-07-26 13:36:08 42 na-prot_15370.pdb -3316385.93 2026-07-26 13:36:08 43 na-prot_15235.pdb -3311256.23 2026-07-26 13:36:08 44 na-prot_434.pdb -3308029.7 2026-07-26 13:36:08 45 na-prot_12001.pdb -3306491.77 2026-07-26 13:36:08 46 na-prot_13807.pdb -3302557.34 2026-07-26 13:36:08 47 na-prot_975.pdb -3301852.9 2026-07-26 13:36:08 48 na-prot_3851.pdb -3300027.53 2026-07-26 13:36:08 49 na-prot_7112.pdb -3294716.83 2026-07-26 13:36:08 50 na-prot_13732.pdb -3290521.31 2026-07-26 13:36:08 51 na-prot_1765.pdb -3287209.3 2026-07-26 13:36:08 52 na-prot_5609.pdb -3248220.92 2026-07-26 13:36:08 53 na-prot_7897.pdb -3247853.21 2026-07-26 13:36:08 54 na-prot_347.pdb -3230751.38 2026-07-26 13:36:08 55 na-prot_380.pdb -3229635.43 2026-07-26 13:36:08 56 na-prot_5473.pdb -3215244.89 2026-07-26 13:36:08 57 na-prot_1182.pdb -3210283.1 2026-07-26 13:36:08 58 na-prot_6911.pdb -3186570.71 2026-07-26 13:36:08 59 na-prot_8027.pdb -3174743.75 2026-07-26 13:36:08 60 na-prot_12351.pdb -3170266.42 2026-07-26 13:36:08 61 na-prot_15983.pdb -3167779.96 2026-07-26 13:36:08 62 na-prot_15232.pdb -3164326.57 2026-07-26 13:36:08 63 na-prot_18328.pdb -3162633.81 2026-07-26 13:36:08 64 na-prot_14153.pdb -3146139.9 2026-07-26 13:36:08 65 na-prot_164.pdb -3144848.76 2026-07-26 13:36:08 66 na-prot_405.pdb -3144344.56 2026-07-26 13:36:08 67 na-prot_722.pdb -3141788.5 2026-07-26 13:36:08 68 na-prot_11328.pdb -3137557.14 2026-07-26 13:36:08 69 na-prot_127.pdb -3121464.53 2026-07-26 13:36:08 70 na-prot_13864.pdb -3120273.43 2026-07-26 13:36:08 71 na-prot_10532.pdb -3115610.72 2026-07-26 13:36:08 72 na-prot_241.pdb -3110986.44 2026-07-26 13:36:08 73 na-prot_2818.pdb -3104282.1 2026-07-26 13:36:08 74 na-prot_3751.pdb -3101830.12 2026-07-26 13:36:08 75 na-prot_2963.pdb -3098598.85 2026-07-26 13:36:08 76 na-prot_451.pdb -3096654.45 2026-07-26 13:36:08 77 na-prot_4221.pdb -3096323.57 2026-07-26 13:36:08 78 na-prot_5.pdb -3094660.89 2026-07-26 13:36:08 79 na-prot_6942.pdb -3091437.32 2026-07-26 13:36:08 80 na-prot_4461.pdb -3087484.65 2026-07-26 13:36:08 81 na-prot_19540.pdb -3085048.43 2026-07-26 13:36:08 82 na-prot_7151.pdb -3079405.15 2026-07-26 13:36:08 83 na-prot_10383.pdb -3076216.03 2026-07-26 13:36:08 84 na-prot_9649.pdb -3074436.25 2026-07-26 13:36:08 85 na-prot_1364.pdb -3072662.47 2026-07-26 13:36:08 86 na-prot_2515.pdb -3066648.93 2026-07-26 13:36:08 87 na-prot_3847.pdb -3066008.86 2026-07-26 13:36:08 88 na-prot_7626.pdb -3064087.44 2026-07-26 13:36:08 89 na-prot_2175.pdb -3063574.15 2026-07-26 13:36:08 90 na-prot_15916.pdb -3059183.29 2026-07-26 13:36:08 91 na-prot_1632.pdb -3048504.69 2026-07-26 13:36:08 92 na-prot_4681.pdb -3047645.46 2026-07-26 13:36:08 93 na-prot_19167.pdb -3043778.28 2026-07-26 13:36:08 94 na-prot_2179.pdb -3036604.17 2026-07-26 13:36:08 95 na-prot_4492.pdb -3032554.33 2026-07-26 13:36:08 96 na-prot_13440.pdb -3029723.45 2026-07-26 13:36:08 97 na-prot_3218.pdb -3029639.83 2026-07-26 13:36:08 98 na-prot_4882.pdb -3027100.96 2026-07-26 13:36:08 99 na-prot_11229.pdb -3023849.06 2026-07-26 13:36:08 100 na-prot_13109.pdb -3023204.33 2026-07-26 13:36:08 Chains: B 2026-07-26 13:36:19 100 best scored structures 2026-07-26 13:36:19 GRAMM analysis selected for further analysis: prot-na_25 2026-07-26 13:36:19 Sent to refinement: clusters_not_found|na-prot_436.pdb|na-prot_17062.pdb|na-prot_8039.pdb 2026-07-26 13:36:19 Sent to refinement: clusters_not_found|na-prot_436.pdb|na-prot_17062.pdb|na-prot_8039.pdb 2026-07-26 13:36:19 DARS clustering end 2026-07-26 13:36:19 MC (refinement) init 2026-07-26 13:36:19 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/ 2026-07-26 13:36:19 Refinement of #1 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_436.pdb 2026-07-26 13:36:19 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb 2026-07-26 13:39:28 Refinement of #2 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_17062.pdb 2026-07-26 13:39:28 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb 2026-07-26 13:42:28 Refinement of #3 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_8039.pdb 2026-07-26 13:42:29 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb 2026-07-26 13:45:31 start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain A has not P atom 0 - -2232296.66 -1969027.46 -1763269.20 1500000.00 1 T -2251776.37 -2111509.19 -1840267.18 1700000.00 T= 15000.0 K progress 0.1 2 T -2262414.03 -2245988.68 -2016425.35 2000000.00 T= 14985.295 K progress 0.2 3 T -2558079.81 -2220839.62 -1937240.19 1600000.00 T= 14955.885 K progress 0.3 4 R -2527828.77 -2077640.53 -1850188.24 1400000.00 T= 14867.655 K progress 0.4 5 T -2392556.53 -1999510.85 -1793045.69 1400000.00 T= 14852.95 K progress 0.5 6 R -2379683.50 -1876597.34 -1703086.17 1200000.00 T= 14838.245 K progress 0.6 7 R -2620100.89 -2029158.64 -1790942.26 1200000.00 T= 14705.9 K progress 0.7 8 T -2457225.32 -2208393.34 -1948831.98 1700000.00 T= 14676.49 K progress 0.8 9 T -2660090.70 -2270038.39 -1990052.31 1600000.00 T= 14661.785 K progress 0.9 10 T -2883416.38 -2314867.35 -2068549.03 1500000.00 T= 14647.08 K progress 1.0 11 R -2941358.04 -2323982.14 -2117375.90 1500000.00 T= 14617.67 K progress 1.1 12 R -2958925.46 -2248074.49 -2010850.98 1300000.00 T= 14529.44 K progress 1.2 13 T -2920126.59 -2235056.38 -1985070.21 1300000.00 T= 14470.62 K progress 1.3 14 T -2787481.38 -2058166.82 -1829314.56 1100000.00 T= 14441.21 K progress 1.4 15 R -2633892.84 -2151418.14 -1982474.69 1500000.00 T= 14411.8 K progress 1.5 16 R -2614142.64 -2068514.13 -1845628.51 1300000.00 T= 14367.685 K progress 1.6 17 R -2633943.65 -2267884.03 -2066059.62 1700000.00 T= 14338.275 K progress 1.7 18 T -3443611.23 -2301242.73 -2042368.50 900000.00 T= 14323.57 K progress 1.8 19 T -3218381.20 -2283651.39 -2034729.80 1100000.00 T= 14073.585 K progress 1.9 20 R -3187351.98 -2281104.49 -2006247.49 1100000.00 T= 13897.125 K progress 2.0 21 R -3092465.61 -2272140.15 -2020325.46 1200000.00 T= 13705.96 K progress 2.1 22 R -3122331.81 -2183358.28 -1938973.52 1000000.00 T= 13573.615 K progress 2.2 23 R -2975012.16 -2159612.37 -1915399.79 1100000.00 T= 13529.5 K progress 2.3 24 T -2961192.11 -2323093.62 -2038098.50 1400000.00 T= 13485.385 K progress 2.4 25 R -2945763.72 -2321021.22 -2024742.51 1400000.00 T= 13455.975 K progress 2.5 26 R -2962656.24 -2330245.22 -2032411.02 1400000.00 T= 13294.22 K progress 2.6 27 R -2701812.19 -2112556.53 -1889255.66 1300000.00 T= 13279.515 K progress 2.7 28 R -3140759.86 -2259772.04 -1980987.82 1100000.00 T= 13205.99 K progress 2.8 29 R -3304276.09 -2288227.49 -2016048.60 1000000.00 T= 13044.235 K progress 2.9 30 T -3484690.96 -2330475.44 -2054215.52 900000.00 T= 12691.315 K progress 3.0 31 R -3462584.36 -2316933.51 -2045650.85 900000.00 T= 12647.2 K progress 3.1 32 R -3484690.96 -2330475.44 -2054215.52 900000.00 T= 12617.79 K progress 3.2 33 R -3253616.39 -2263001.06 -1990615.34 1000000.00 T= 12573.675 K progress 3.3 34 T -3473212.98 -2394378.24 -2078834.74 1000000.00 T= 12558.97 K progress 3.4 35 R -3190342.82 -2407824.76 -2082518.06 1300000.00 T= 12338.395 K progress 3.5 36 R -3474175.80 -2391269.63 -2082906.17 1000000.00 T= 12308.985 K progress 3.6 37 R -3298460.79 -2266860.01 -2031600.78 1000000.00 T= 11867.835 K progress 3.7 38 R -3288815.35 -2273566.78 -2015248.58 1000000.00 T= 11823.72 K progress 3.8 39 R -3354280.58 -2304249.59 -2050030.99 1000000.00 T= 11794.31 K progress 3.9 40 R -3321521.21 -2283309.73 -2038211.48 1000000.00 T= 11529.62 K progress 4.0 41 R -3302735.93 -2276562.74 -2026173.19 1000000.00 T= 11235.52 K progress 4.1 42 R -3465168.85 -2384956.58 -2080212.27 1000000.00 T= 11000.24 K progress 4.2 43 R -3471364.03 -2387114.05 -2084249.98 1000000.00 T= 10882.6 K progress 4.3 44 R -3636397.27 -2426637.02 -2109760.24 900000.00 T= 10647.32 K progress 4.4 45 R -3618292.12 -2415796.84 -2102495.28 900000.00 T= 10603.205 K progress 4.5 46 R -3592339.57 -2389722.96 -2102616.61 900000.00 T= 10544.385 K progress 4.6 47 R -3636581.17 -2424706.31 -2111874.86 900000.00 T= 9882.66 K progress 4.7 48 R -3637584.60 -2425709.73 -2111874.86 900000.00 T= 8809.195 K progress 4.8 49 R -3606701.25 -2404702.55 -2101998.70 900000.00 T= 8220.995 K progress 4.9 50 R -3637740.76 -2422584.92 -2115155.84 900000.00 T= 8103.355 K progress 5.0 51 R -3627381.60 -2416129.72 -2111251.87 900000.00 T= 7456.335 K progress 5.1 52 R -3636002.65 -2424127.79 -2111874.86 900000.00 T= 7412.22 K progress 5.2 53 R -3624634.07 -2414494.95 -2110139.12 900000.00 T= 7353.4 K progress 5.3 54 R -3630494.79 -2422040.27 -2108454.52 900000.00 T= 5235.88 K progress 5.4 55 R -3629751.49 -2422234.14 -2107517.35 900000.00 T= 4662.385 K progress 5.5 56 R -3627658.88 -2424065.24 -2103593.63 900000.00 T= 2324.29 K progress 5.6 57 R -3639241.05 -2422280.25 -2116960.81 900000.00 T= 1662.565 K progress 5.7 58 R -3625105.23 -2419367.06 -2105738.17 900000.00 T= 1500.81 K progress 5.8 59 R -3625105.23 -2419367.06 -2105738.17 900000.00 T= 794.97 K progress 5.9 60 R -3627658.88 -2424065.24 -2103593.63 900000.00 T= 677.33 K progress 6.0 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/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain A has not P atom 0 - -1927612.35 -1880636.76 -1646975.59 1600000.00 1 R -1946473.65 -1894914.96 -1651558.69 1600000.00 T= 15000.0 K progress 0.1 2 T -2228033.21 -1915660.90 -1712372.31 1400000.00 T= 14970.59 K progress 0.2 3 R -2203372.24 -1903802.16 -1699570.09 1400000.00 T= 14882.36 K progress 0.3 4 T -2377304.14 -1897415.91 -1679888.23 1200000.00 T= 14852.95 K progress 0.4 5 R -2139354.93 -1799567.19 -1639787.73 1300000.00 T= 14808.835 K progress 0.5 6 T -2239117.87 -1768045.79 -1571072.07 1100000.00 T= 14779.425 K progress 0.6 7 T -2440481.66 -1752194.33 -1488287.33 800000.00 T= 14691.195 K progress 0.7 8 T -2695526.68 -1816930.88 -1578595.80 700000.00 T= 14632.375 K progress 0.8 9 R -2698049.72 -1817367.82 -1580681.91 700000.00 T= 14132.405 K progress 0.9 10 R -2732445.66 -1837775.62 -1594670.04 700000.00 T= 13985.355 K progress 1.0 11 R -2575134.10 -1814106.14 -1561027.97 800000.00 T= 13544.205 K progress 1.1 12 R -2582716.47 -1820437.60 -1562278.87 800000.00 T= 13191.285 K progress 1.2 13 R -2605322.61 -1809440.11 -1595882.49 800000.00 T= 13161.875 K progress 1.3 14 R -2609116.90 -1813439.94 -1595676.96 800000.00 T= 12558.97 K progress 1.4 15 R -2604454.10 -1812299.32 -1592154.78 800000.00 T= 12117.82 K progress 1.5 16 R -2527010.66 -1762106.65 -1564904.00 800000.00 T= 11779.605 K progress 1.6 17 T -2607041.72 -1804580.67 -1602461.05 800000.00 T= 11117.88 K progress 1.7 18 R -2656648.36 -1834899.21 -1621749.14 800000.00 T= 11059.06 K progress 1.8 19 R -2564454.65 -1845854.68 -1618599.98 900000.00 T= 10956.125 K progress 1.9 20 R -2526890.95 -1802910.44 -1623980.50 900000.00 T= 10912.01 K progress 2.0 21 R -2503859.64 -1784393.78 -1619465.86 900000.00 T= 10779.665 K progress 2.1 22 R -2402085.37 -1791644.39 -1610440.98 1000000.00 T= 10647.32 K progress 2.2 23 R -2373205.23 -1767254.73 -1605950.50 1000000.00 T= 10529.68 K progress 2.3 24 R -2402085.37 -1791644.39 -1610440.98 1000000.00 T= 10470.86 K progress 2.4 25 R -2321100.99 -1845129.41 -1675971.58 1200000.00 T= 10309.105 K progress 2.5 26 R -2323225.50 -1857061.73 -1666163.77 1200000.00 T= 10162.055 K progress 2.6 27 R -2311445.18 -1846340.98 -1665104.20 1200000.00 T= 10044.415 K progress 2.7 28 T -2339026.15 -1828995.07 -1610031.08 1100000.00 T= 10000.3 K progress 2.8 29 R -2147101.96 -1756585.34 -1490516.62 1100000.00 T= 9970.89 K progress 2.9 30 R -2117737.59 -1758730.33 -1559007.26 1200000.00 T= 9779.725 K progress 3.0 31 R -2648521.39 -1974418.73 -1674102.65 1000000.00 T= 9750.315 K progress 3.1 32 T -2441055.45 -1954461.24 -1686594.21 1200000.00 T= 9588.56 K progress 3.2 33 R -2201703.70 -2001591.88 -1700111.82 1500000.00 T= 9426.805 K progress 3.3 34 T -2262877.83 -1872557.36 -1590320.47 1200000.00 T= 9382.69 K progress 3.4 35 R -2230645.48 -1851610.42 -1579035.06 1200000.00 T= 9367.985 K progress 3.5 36 R -2294838.89 -1819694.90 -1575143.99 1100000.00 T= 9323.87 K progress 3.6 37 T -2388116.07 -1929830.55 -1658285.52 1200000.00 T= 9132.705 K progress 3.7 38 R -2377025.50 -1904527.63 -1672497.87 1200000.00 T= 9103.295 K progress 3.8 39 R -2392532.77 -1912655.10 -1679877.68 1200000.00 T= 8985.655 K progress 3.9 40 R -2418464.08 -1922727.29 -1695736.79 1200000.00 T= 8970.95 K progress 4.0 41 R -2364290.59 -1901971.38 -1662319.21 1200000.00 T= 8838.605 K progress 4.1 42 R -2385840.11 -1914521.98 -1671318.13 1200000.00 T= 8794.49 K progress 4.2 43 R -2382271.57 -1924099.80 -1658171.76 1200000.00 T= 8647.44 K progress 4.3 44 R -2357292.73 -1963546.04 -1693746.69 1300000.00 T= 8544.505 K progress 4.4 45 R -2436054.43 -1953192.10 -1682862.33 1200000.00 T= 8529.8 K progress 4.5 46 R -2432123.39 -1944871.21 -1687252.17 1200000.00 T= 8426.865 K progress 4.6 47 R -2479987.54 -1980839.35 -1699148.19 1200000.00 T= 7706.32 K progress 4.7 48 R -2477973.96 -1974097.42 -1703876.54 1200000.00 T= 6735.79 K progress 4.8 49 R -2476573.53 -1971162.22 -1705411.30 1200000.00 T= 6691.675 K progress 4.9 50 R -2303162.38 -2000316.31 -1702846.07 1400000.00 T= 6500.51 K progress 5.0 51 R -2353161.98 -1904243.45 -1648918.53 1200000.00 T= 6485.805 K progress 5.1 52 R -2334736.36 -1880563.01 -1654173.35 1200000.00 T= 6279.935 K progress 5.2 53 R -2565637.69 -2048822.32 -1716815.37 1200000.00 T= 6235.82 K progress 5.3 54 T -2552754.27 -2018284.33 -1734469.94 1200000.00 T= 5897.605 K progress 5.4 55 R -2629863.44 -2065335.94 -1764527.50 1200000.00 T= 5735.85 K progress 5.5 56 T -2965677.34 -1986511.21 -1679166.13 700000.00 T= 5603.505 K progress 5.6 57 T -2837294.44 -1972469.15 -1664825.28 800000.00 T= 5412.34 K progress 5.7 58 T -2906817.31 -1889626.67 -1617190.64 600000.00 T= 5338.815 K progress 5.8 59 R -2943547.35 -1903064.55 -1640482.80 600000.00 T= 5088.83 K progress 5.9 60 R -2899758.42 -1897255.73 -1602502.70 600000.00 T= 4721.205 K progress 6.0 61 R -2951746.52 -1907105.35 -1644641.17 600000.00 T= 4677.09 K progress 6.1 62 R -2957226.62 -1910934.39 -1646292.23 600000.00 T= 4382.99 K progress 6.2 63 R -2951999.28 -1909111.17 -1642888.11 600000.00 T= 4250.645 K progress 6.3 64 R -2951272.23 -1910589.48 -1640682.75 600000.00 T= 4191.825 K progress 6.4 65 R -2925654.20 -1913946.92 -1611707.28 600000.00 T= 4000.66 K progress 6.5 66 R -2874904.95 -1880309.89 -1594595.06 600000.00 T= 3838.905 K progress 6.6 67 R -2930818.94 -1918085.88 -1612733.07 600000.00 T= 3588.92 K progress 6.7 68 R -2929734.55 -1894650.43 -1635084.12 600000.00 T= 3412.46 K progress 6.8 69 R -2917380.65 -1888845.00 -1628535.65 600000.00 T= 2750.735 K progress 6.9 70 R -2890712.25 -1897456.85 -1593255.40 600000.00 T= 2691.915 K progress 7.0 71 R -2873896.14 -1871372.95 -1602523.19 600000.00 T= 2677.21 K progress 7.1 72 R -2891691.95 -1880485.44 -1611206.50 600000.00 T= 2662.505 K progress 7.2 73 R -2924177.54 -1913364.46 -1610813.09 600000.00 T= 2530.16 K progress 7.3 74 R -2964264.86 -1936219.54 -1628045.32 600000.00 T= 2456.635 K progress 7.4 75 R -2975976.48 -1941214.72 -1634761.75 600000.00 T= 2324.29 K progress 7.5 76 R -2966884.55 -1937096.90 -1629787.65 600000.00 T= 1897.845 K progress 7.6 77 R -2960755.50 -1937470.00 -1623285.50 600000.00 T= 1618.45 K progress 7.7 78 R -2951682.24 -1910914.61 -1640767.63 600000.00 T= 1280.235 K progress 7.8 79 R -2939620.92 -1900429.57 -1639191.35 600000.00 T= 618.51 K progress 7.9 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/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain A has not P atom 0 - -977024.84 -2040588.32 -1836436.52 2900000.00 1 T -1941790.69 -2008512.16 -1833278.53 1900000.00 T= 15000.0 K progress 0.1 2 T -2478698.18 -2002657.40 -1876040.78 1400000.00 T= 14985.295 K progress 0.2 3 T -2167367.08 -1815102.16 -1652264.92 1300000.00 T= 14897.065 K progress 0.3 4 T -2206890.02 -1932400.54 -1774489.48 1500000.00 T= 14867.655 K progress 0.4 5 R -2143321.70 -1961990.17 -1781331.53 1600000.00 T= 14838.245 K progress 0.5 6 T -2132065.27 -2097548.89 -1934516.37 1900000.00 T= 14808.835 K progress 0.6 7 R -2167134.12 -2225715.00 -2041419.12 2100000.00 T= 14691.195 K progress 0.7 8 R -2239057.63 -2280298.99 -2158758.64 2200000.00 T= 14676.49 K progress 0.8 9 R -2242427.16 -2281044.85 -2161382.31 2200000.00 T= 14661.785 K progress 0.9 10 R -2341701.50 -2101433.91 -1940267.60 1700000.00 T= 14632.375 K progress 1.0 11 R -2239057.63 -2280298.99 -2158758.64 2200000.00 T= 14617.67 K progress 1.1 12 R -2233542.24 -2047193.56 -1886348.68 1700000.00 T= 14544.145 K progress 1.2 13 R -2289881.39 -2065638.29 -1924243.10 1700000.00 T= 14441.21 K progress 1.3 14 T -2303236.81 -2070066.47 -1933170.34 1700000.00 T= 14308.865 K progress 1.4 15 R -2092259.78 -1992219.57 -1800040.21 1700000.00 T= 13661.845 K progress 1.5 16 R -2095664.00 -1992178.93 -1803485.07 1700000.00 T= 13455.975 K progress 1.6 17 T -2002296.74 -1884550.91 -1717745.83 1600000.00 T= 13382.45 K progress 1.7 18 R -1951834.70 -1843129.75 -1708704.95 1600000.00 T= 13367.745 K progress 1.8 19 R -2031222.38 -1891403.53 -1739818.85 1600000.00 T= 13294.22 K progress 1.9 20 R -1926022.81 -1935473.88 -1790548.92 1800000.00 T= 13250.105 K progress 2.0 21 T -1958529.39 -1843071.83 -1715457.57 1600000.00 T= 13235.4 K progress 2.1 22 T -2037215.43 -1796093.30 -1641122.14 1400000.00 T= 13220.695 K progress 2.2 23 R -2472454.11 -1607696.59 -1464757.53 600000.00 T= 13205.99 K progress 2.3 24 T -2408971.88 -1623875.34 -1485096.54 700000.00 T= 13132.465 K progress 2.4 25 T -2335865.25 -1617897.33 -1517967.92 800000.00 T= 13088.35 K progress 2.5 26 R -2309319.17 -1602515.49 -1506803.69 800000.00 T= 12794.25 K progress 2.6 27 R -2073763.12 -1536985.47 -1436777.64 900000.00 T= 12706.02 K progress 2.7 28 R -2094390.50 -1545301.37 -1449089.14 900000.00 T= 12691.315 K progress 2.8 29 R -2104160.18 -1508790.43 -1395369.75 800000.00 T= 12676.61 K progress 2.9 30 R -2075702.83 -1473066.30 -1402636.53 800000.00 T= 12617.79 K progress 3.0 31 R -2102716.48 -1549959.74 -1452756.75 900000.00 T= 12588.38 K progress 3.1 32 R -2331582.50 -1941824.38 -1789758.12 1400000.00 T= 12470.74 K progress 3.2 33 R -2167111.74 -1950836.07 -1816275.67 1600000.00 T= 12397.215 K progress 3.3 34 R -2131348.47 -1967462.92 -1763885.55 1600000.00 T= 12323.69 K progress 3.4 35 R -2154662.41 -1915349.49 -1739312.92 1500000.00 T= 12294.28 K progress 3.5 36 R -2310877.82 -1927892.08 -1782985.74 1400000.00 T= 12264.87 K progress 3.6 37 T -2371121.44 -1960658.59 -1810462.85 1400000.00 T= 12088.41 K progress 3.7 38 R -2663223.21 -1914399.08 -1748824.13 1000000.00 T= 11764.9 K progress 3.8 39 T -2793225.89 -1809083.12 -1684142.78 700000.00 T= 11750.195 K progress 3.9 40 R -2798095.03 -1808876.65 -1689218.38 700000.00 T= 11456.095 K progress 4.0 41 T -3071277.92 -1968982.89 -1802295.03 700000.00 T= 11441.39 K progress 4.1 42 R -3072767.94 -1969476.62 -1803291.33 700000.00 T= 11279.635 K progress 4.2 43 T -2945353.01 -1964824.23 -1780528.78 800000.00 T= 11235.52 K progress 4.3 44 T -3142576.26 -1950769.04 -1791807.22 600000.00 T= 11191.405 K progress 4.4 45 R -3132031.11 -1948969.32 -1783061.79 600000.00 T= 11059.06 K progress 4.5 46 T -2983226.15 -2060530.64 -1822695.51 900000.00 T= 10926.715 K progress 4.6 47 T -3099499.83 -1938890.10 -1760609.72 600000.00 T= 10662.025 K progress 4.7 48 R -3077354.56 -2016329.73 -1861024.83 800000.00 T= 10426.745 K progress 4.8 49 R -3199984.70 -2038133.46 -1861851.24 700000.00 T= 10412.04 K progress 4.9 50 R -3195772.27 -2041916.47 -1853855.80 700000.00 T= 9809.135 K progress 5.0 51 R -3069725.71 -2016995.56 -1852730.16 800000.00 T= 9794.43 K progress 5.1 52 T -3075037.11 -2043479.19 -1831557.91 800000.00 T= 9779.725 K progress 5.2 53 T -3070554.27 -1981515.77 -1789038.51 700000.00 T= 8118.06 K progress 5.3 54 T -3146239.52 -2019613.68 -1826625.84 700000.00 T= 8029.83 K progress 5.4 55 R -3156510.97 -2016003.20 -1840507.77 700000.00 T= 7956.305 K progress 5.5 56 R -3154022.24 -2023576.31 -1830445.93 700000.00 T= 7750.435 K progress 5.6 57 R -3215474.70 -2002479.66 -1812995.04 600000.00 T= 7559.27 K progress 5.7 58 R -3200567.91 -2043391.92 -1857175.99 700000.00 T= 7544.565 K progress 5.8 59 R -3194254.83 -2040762.57 -1853492.27 700000.00 T= 6941.66 K progress 5.9 60 R -3125657.06 -2002513.85 -1823143.21 700000.00 T= 6412.28 K progress 6.0 61 R -3158202.46 -2012617.69 -1845584.76 700000.00 T= 6294.64 K progress 6.1 62 T -3160356.43 -2026874.37 -1833482.06 700000.00 T= 6118.18 K progress 6.2 63 R -3161658.21 -2010845.88 -1850812.33 700000.00 T= 5662.325 K progress 6.3 64 R -3156857.78 -2024513.24 -1832344.53 700000.00 T= 5191.765 K progress 6.4 65 R -3159036.38 -2021507.73 -1837528.65 700000.00 T= 4559.45 K progress 6.5 66 R -3160356.43 -2026874.37 -1833482.06 700000.00 T= 4015.365 K progress 6.6 67 R -3187106.73 -2034904.26 -1852202.47 700000.00 T= 2662.505 K progress 6.7 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sun Jul 26 13:36:19 2026 ['na-prot_436.pdb', 'na-prot_17062.pdb', 'na-prot_8039.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_436.pdb dir: /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/ file: na-prot_436.pdb find `pwd` -iname na-prot_436.pdb copy /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/prot-na_25/na-prot_436.pdb to /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_17062.pdb dir: /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/ file: na-prot_17062.pdb find `pwd` -iname na-prot_17062.pdb copy /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/prot-na_25/na-prot_17062.pdb to /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/na-prot_8039.pdb dir: /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/ file: na-prot_8039.pdb find `pwd` -iname na-prot_8039.pdb copy /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430/prot-na_25/na-prot_8039.pdb to /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb run_mc::OK! = stderr empty 2026-07-26 13:45:31 npdock::MC (refinement) end 2026-07-26 13:45:31 npdock::OK 2026-07-26 13:45:32 Set finished status of 4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430