2026-06-15 09:53:02 NPdock start 2026-06-15 09:53:02 ver: server 2026-06-15 09:53:02 mode: 11111 2026-06-15 09:53:02 is RNA? 1 2026-06-15 09:53:02 Interface: prot: '' na: '' 2026-06-15 09:53:02 Curr dir:/home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/ 2026-06-15 09:53:02 GRAMM in progress... 2026-06-15 09:53:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-06-15 10:30:13 GRAMM done 2026-06-15 10:30:13 DARS scoring in progress... 2026-06-15 10:30:13 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-06-15 10:30:13 DARS start [DARS_potential_v3_scoring.py] 2026-06-15 10:30:13 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-06-15 10:30:14 1/20000 prot-na_1000.pdb -2123386.88 2026-06-15 10:30:51 100/20000 prot-na_94.pdb -1708987.69 2026-06-15 10:31:31 200/20000 prot-na_194.pdb -1865527.73 2026-06-15 10:32:11 300/20000 prot-na_294.pdb -2941177.53 2026-06-15 10:32:51 400/20000 prot-na_394.pdb -2217088.76 2026-06-15 10:33:31 500/20000 prot-na_494.pdb -1454797.89 2026-06-15 10:34:11 600/20000 prot-na_594.pdb -1855053.64 2026-06-15 10:34:52 700/20000 prot-na_694.pdb -2467528.93 2026-06-15 10:35:33 800/20000 prot-na_794.pdb -2964185.81 2026-06-15 10:36:14 900/20000 prot-na_894.pdb -1506110.16 2026-06-15 10:36:56 1000/20000 prot-na_994.pdb -2384774.26 2026-06-15 10:37:38 1100/20000 prot-na_1100.pdb -3391333.11 2026-06-15 10:38:20 1200/20000 prot-na_1200.pdb -2617847.48 2026-06-15 10:39:03 1300/20000 prot-na_1300.pdb -1603044.04 2026-06-15 10:39:45 1400/20000 prot-na_1400.pdb -1452038.18 2026-06-15 10:40:27 1500/20000 prot-na_1500.pdb -3234097.21 2026-06-15 10:41:10 1600/20000 prot-na_1600.pdb -1307658.93 2026-06-15 10:41:52 1700/20000 prot-na_1700.pdb -2528723.08 2026-06-15 10:42:35 1800/20000 prot-na_1800.pdb -1566019.85 2026-06-15 10:43:18 1900/20000 prot-na_1900.pdb -1919277.78 2026-06-15 10:44:01 2000/20000 prot-na_2000.pdb -843245.93 2026-06-15 10:44:44 2100/20000 prot-na_2100.pdb -1723839.40 2026-06-15 10:45:27 2200/20000 prot-na_2200.pdb -2259052.72 2026-06-15 10:46:10 2300/20000 prot-na_2300.pdb -1902790.27 2026-06-15 10:46:53 2400/20000 prot-na_2400.pdb -2008506.26 2026-06-15 10:47:36 2500/20000 prot-na_2500.pdb -2143044.15 2026-06-15 10:48:19 2600/20000 prot-na_2600.pdb -1211196.05 2026-06-15 10:49:01 2700/20000 prot-na_2700.pdb -1359369.85 2026-06-15 10:49:43 2800/20000 prot-na_2800.pdb -1484639.46 2026-06-15 10:50:25 2900/20000 prot-na_2900.pdb -1756007.13 2026-06-15 10:51:06 3000/20000 prot-na_3000.pdb -1556368.76 2026-06-15 10:51:48 3100/20000 prot-na_3100.pdb -1731272.55 2026-06-15 10:52:30 3200/20000 prot-na_3200.pdb -1405367.22 2026-06-15 10:53:12 3300/20000 prot-na_3300.pdb -2119252.92 2026-06-15 10:53:53 3400/20000 prot-na_3400.pdb -2161789.30 2026-06-15 10:54:35 3500/20000 prot-na_3500.pdb -1779262.30 2026-06-15 10:55:17 3600/20000 prot-na_3600.pdb -3383802.37 2026-06-15 10:55:59 3700/20000 prot-na_3700.pdb -1903900.64 2026-06-15 10:56:41 3800/20000 prot-na_3800.pdb -1749487.28 2026-06-15 10:57:23 3900/20000 prot-na_3900.pdb -752946.24 2026-06-15 10:58:04 4000/20000 prot-na_4000.pdb -1919297.04 2026-06-15 10:58:46 4100/20000 prot-na_4100.pdb -2322633.79 2026-06-15 10:59:28 4200/20000 prot-na_4200.pdb -2255011.97 2026-06-15 11:00:10 4300/20000 prot-na_4300.pdb -1451703.36 2026-06-15 11:00:51 4400/20000 prot-na_4400.pdb -1976537.59 2026-06-15 11:01:33 4500/20000 prot-na_4500.pdb -1761950.65 2026-06-15 11:02:14 4600/20000 prot-na_4600.pdb -1498499.90 2026-06-15 11:02:56 4700/20000 prot-na_4700.pdb -1708055.83 2026-06-15 11:03:37 4800/20000 prot-na_4800.pdb -1721767.41 2026-06-15 11:04:20 4900/20000 prot-na_4900.pdb -1219276.72 2026-06-15 11:05:01 5000/20000 prot-na_5000.pdb -1916904.57 2026-06-15 11:05:43 5100/20000 prot-na_5100.pdb -813888.32 2026-06-15 11:06:25 5200/20000 prot-na_5200.pdb -1277972.51 2026-06-15 11:07:07 5300/20000 prot-na_5300.pdb -2143588.88 2026-06-15 11:07:48 5400/20000 prot-na_5400.pdb -1404416.03 2026-06-15 11:08:29 5500/20000 prot-na_5500.pdb -1405470.84 2026-06-15 11:09:11 5600/20000 prot-na_5600.pdb -2359528.01 2026-06-15 11:09:53 5700/20000 prot-na_5700.pdb -2669094.85 2026-06-15 11:10:35 5800/20000 prot-na_5800.pdb -1336114.29 2026-06-15 11:11:17 5900/20000 prot-na_5900.pdb -1219506.86 2026-06-15 11:11:59 6000/20000 prot-na_6000.pdb -1555963.59 2026-06-15 11:12:41 6100/20000 prot-na_6100.pdb -1121900.38 2026-06-15 11:13:24 6200/20000 prot-na_6200.pdb -2555985.87 2026-06-15 11:14:06 6300/20000 prot-na_6300.pdb -1676544.79 2026-06-15 11:14:48 6400/20000 prot-na_6400.pdb -809899.18 2026-06-15 11:15:31 6500/20000 prot-na_6500.pdb -1539419.77 2026-06-15 11:16:13 6600/20000 prot-na_6600.pdb -1470700.00 2026-06-15 11:16:55 6700/20000 prot-na_6700.pdb -1212129.21 2026-06-15 11:17:38 6800/20000 prot-na_6800.pdb -2211659.38 2026-06-15 11:18:20 6900/20000 prot-na_6900.pdb -1090449.92 2026-06-15 11:19:03 7000/20000 prot-na_7000.pdb -2742155.18 2026-06-15 11:19:45 7100/20000 prot-na_7100.pdb -866226.47 2026-06-15 11:20:27 7200/20000 prot-na_7200.pdb -999060.98 2026-06-15 11:21:10 7300/20000 prot-na_7300.pdb -1282274.05 2026-06-15 11:21:52 7400/20000 prot-na_7400.pdb -1036952.26 2026-06-15 11:22:35 7500/20000 prot-na_7500.pdb -1410004.73 2026-06-15 11:23:18 7600/20000 prot-na_7600.pdb -1198465.02 2026-06-15 11:24:00 7700/20000 prot-na_7700.pdb -2216741.81 2026-06-15 11:24:42 7800/20000 prot-na_7800.pdb -1157358.92 2026-06-15 11:25:24 7900/20000 prot-na_7900.pdb -1425587.15 2026-06-15 11:26:07 8000/20000 prot-na_8000.pdb -1493906.46 2026-06-15 11:26:52 8100/20000 prot-na_8100.pdb -1871437.21 2026-06-15 11:27:36 8200/20000 prot-na_8200.pdb -2715780.88 2026-06-15 11:28:20 8300/20000 prot-na_8300.pdb -2130918.56 2026-06-15 11:29:02 8400/20000 prot-na_8400.pdb -1490556.73 2026-06-15 11:29:45 8500/20000 prot-na_8500.pdb -1834495.04 2026-06-15 11:30:28 8600/20000 prot-na_8600.pdb -1162247.43 2026-06-15 11:31:10 8700/20000 prot-na_8700.pdb -1624943.03 2026-06-15 11:31:55 8800/20000 prot-na_8800.pdb -1463421.15 2026-06-15 11:32:39 8900/20000 prot-na_8900.pdb -2879320.03 2026-06-15 11:33:23 9000/20000 prot-na_9000.pdb -1520424.32 2026-06-15 11:34:05 9100/20000 prot-na_9100.pdb -1291931.37 2026-06-15 11:34:48 9200/20000 prot-na_9200.pdb -786417.72 2026-06-15 11:35:32 9300/20000 prot-na_9300.pdb -1699163.14 2026-06-15 11:36:14 9400/20000 prot-na_9400.pdb -1533563.84 2026-06-15 11:36:56 9500/20000 prot-na_9500.pdb -1395676.62 2026-06-15 11:37:39 9600/20000 prot-na_9600.pdb -1402932.39 2026-06-15 11:38:30 9700/20000 prot-na_9700.pdb -1201538.55 2026-06-15 11:39:13 9800/20000 prot-na_9800.pdb -1798505.12 2026-06-15 11:39:57 9900/20000 prot-na_9900.pdb -1777033.73 2026-06-15 11:40:40 10000/20000 prot-na_10000.pdb -1472227.25 2026-06-15 11:41:23 10100/20000 prot-na_10100.pdb -1813587.42 2026-06-15 11:42:06 10200/20000 prot-na_10200.pdb -570776.90 2026-06-15 11:42:49 10300/20000 prot-na_10300.pdb -2066564.28 2026-06-15 11:43:31 10400/20000 prot-na_10400.pdb -2193667.32 2026-06-15 11:44:14 10500/20000 prot-na_10500.pdb -2156500.80 2026-06-15 11:44:56 10600/20000 prot-na_10600.pdb -2040770.52 2026-06-15 11:45:39 10700/20000 prot-na_10700.pdb -1108196.44 2026-06-15 11:46:28 10800/20000 prot-na_10800.pdb -1442829.64 2026-06-15 11:47:10 10900/20000 prot-na_10900.pdb -1110817.50 2026-06-15 11:47:51 11000/20000 prot-na_11000.pdb -1396558.69 2026-06-15 11:48:35 11100/20000 prot-na_11100.pdb -1417239.58 2026-06-15 11:49:17 11200/20000 prot-na_11200.pdb -1980339.35 2026-06-15 11:49:59 11300/20000 prot-na_11300.pdb -1711682.19 2026-06-15 11:50:42 11400/20000 prot-na_11400.pdb -1509084.93 2026-06-15 11:51:24 11500/20000 prot-na_11500.pdb -1654001.76 2026-06-15 11:52:06 11600/20000 prot-na_11600.pdb -2058192.22 2026-06-15 11:52:49 11700/20000 prot-na_11700.pdb -1643263.54 2026-06-15 11:53:31 11800/20000 prot-na_11800.pdb -312867.33 2026-06-15 11:54:14 11900/20000 prot-na_11900.pdb -1374237.68 2026-06-15 11:54:57 12000/20000 prot-na_12000.pdb -1492157.57 2026-06-15 11:55:39 12100/20000 prot-na_12100.pdb -1883054.51 2026-06-15 11:56:22 12200/20000 prot-na_12200.pdb -2280171.67 2026-06-15 11:57:05 12300/20000 prot-na_12300.pdb -1244351.27 2026-06-15 11:57:48 12400/20000 prot-na_12400.pdb -2215594.43 2026-06-15 11:58:31 12500/20000 prot-na_12500.pdb -887426.71 2026-06-15 11:59:14 12600/20000 prot-na_12600.pdb -741258.25 2026-06-15 11:59:56 12700/20000 prot-na_12700.pdb -937622.17 2026-06-15 12:00:40 12800/20000 prot-na_12800.pdb -1579832.96 2026-06-15 12:01:26 12900/20000 prot-na_12900.pdb -931230.52 2026-06-15 12:02:15 13000/20000 prot-na_13000.pdb -1840373.15 2026-06-15 12:03:00 13100/20000 prot-na_13100.pdb -1057092.49 2026-06-15 12:03:43 13200/20000 prot-na_13200.pdb -873054.91 2026-06-15 12:04:27 13300/20000 prot-na_13300.pdb -1615434.63 2026-06-15 12:05:16 13400/20000 prot-na_13400.pdb -1214903.75 2026-06-15 12:05:58 13500/20000 prot-na_13500.pdb -2101434.59 2026-06-15 12:06:41 13600/20000 prot-na_13600.pdb -1637685.03 2026-06-15 12:07:23 13700/20000 prot-na_13700.pdb -1278120.32 2026-06-15 12:08:05 13800/20000 prot-na_13800.pdb -1240861.21 2026-06-15 12:08:47 13900/20000 prot-na_13900.pdb -1319086.13 2026-06-15 12:09:28 14000/20000 prot-na_14000.pdb -799108.41 2026-06-15 12:10:10 14100/20000 prot-na_14100.pdb -1569373.91 2026-06-15 12:10:52 14200/20000 prot-na_14200.pdb -1717297.36 2026-06-15 12:11:33 14300/20000 prot-na_14300.pdb -717722.92 2026-06-15 12:12:15 14400/20000 prot-na_14400.pdb -1336290.07 2026-06-15 12:12:55 14500/20000 prot-na_14500.pdb -1536880.16 2026-06-15 12:13:36 14600/20000 prot-na_14600.pdb -1532292.28 2026-06-15 12:14:16 14700/20000 prot-na_14700.pdb -1420611.79 2026-06-15 12:14:57 14800/20000 prot-na_14800.pdb -688144.31 2026-06-15 12:15:38 14900/20000 prot-na_14900.pdb -1605458.36 2026-06-15 12:16:20 15000/20000 prot-na_15000.pdb -1721223.12 2026-06-15 12:17:01 15100/20000 prot-na_15100.pdb -1122730.90 2026-06-15 12:17:42 15200/20000 prot-na_15200.pdb -1019241.98 2026-06-15 12:18:23 15300/20000 prot-na_15300.pdb -1344752.69 2026-06-15 12:19:05 15400/20000 prot-na_15400.pdb -1316145.90 2026-06-15 12:19:46 15500/20000 prot-na_15500.pdb -1922623.31 2026-06-15 12:20:27 15600/20000 prot-na_15600.pdb -1753543.24 2026-06-15 12:21:08 15700/20000 prot-na_15700.pdb -1709462.24 2026-06-15 12:21:50 15800/20000 prot-na_15800.pdb -1170694.28 2026-06-15 12:22:32 15900/20000 prot-na_15900.pdb -1083278.05 2026-06-15 12:23:13 16000/20000 prot-na_16000.pdb -1292696.52 2026-06-15 12:23:55 16100/20000 prot-na_16100.pdb -652743.80 2026-06-15 12:24:37 16200/20000 prot-na_16200.pdb -1553929.88 2026-06-15 12:25:18 16300/20000 prot-na_16300.pdb -1359936.04 2026-06-15 12:26:00 16400/20000 prot-na_16400.pdb -930645.87 2026-06-15 12:26:41 16500/20000 prot-na_16500.pdb -1968544.23 2026-06-15 12:27:23 16600/20000 prot-na_16600.pdb -1215600.69 2026-06-15 12:28:04 16700/20000 prot-na_16700.pdb -1771522.95 2026-06-15 12:28:46 16800/20000 prot-na_16800.pdb -2369667.91 2026-06-15 12:29:27 16900/20000 prot-na_16900.pdb -1612131.06 2026-06-15 12:30:08 17000/20000 prot-na_17000.pdb -1592696.25 2026-06-15 12:30:49 17100/20000 prot-na_17100.pdb -2024475.48 2026-06-15 12:31:31 17200/20000 prot-na_17200.pdb -979182.98 2026-06-15 12:32:12 17300/20000 prot-na_17300.pdb -1630733.84 2026-06-15 12:32:54 17400/20000 prot-na_17400.pdb -1038612.95 2026-06-15 12:33:35 17500/20000 prot-na_17500.pdb -1144007.39 2026-06-15 12:34:21 17600/20000 prot-na_17600.pdb -1279199.17 2026-06-15 12:35:02 17700/20000 prot-na_17700.pdb -1068486.57 2026-06-15 12:35:43 17800/20000 prot-na_17800.pdb -1688532.98 2026-06-15 12:36:25 17900/20000 prot-na_17900.pdb -1707866.62 2026-06-15 12:37:06 18000/20000 prot-na_18000.pdb -2895167.09 2026-06-15 12:37:47 18100/20000 prot-na_18100.pdb -1459611.29 2026-06-15 12:38:28 18200/20000 prot-na_18200.pdb -1476687.23 2026-06-15 12:39:10 18300/20000 prot-na_18300.pdb -1351725.04 2026-06-15 12:39:52 18400/20000 prot-na_18400.pdb -2340264.87 2026-06-15 12:40:33 18500/20000 prot-na_18500.pdb -1028756.72 2026-06-15 12:41:15 18600/20000 prot-na_18600.pdb -1291011.97 2026-06-15 12:41:58 18700/20000 prot-na_18700.pdb -1485218.28 2026-06-15 12:42:40 18800/20000 prot-na_18800.pdb -1073846.64 2026-06-15 12:43:21 18900/20000 prot-na_18900.pdb -911440.81 2026-06-15 12:44:03 19000/20000 prot-na_19000.pdb -1413781.74 2026-06-15 12:44:44 19100/20000 prot-na_19100.pdb -913403.64 2026-06-15 12:45:26 19200/20000 prot-na_19200.pdb -1735753.19 2026-06-15 12:46:08 19300/20000 prot-na_19300.pdb -1520635.79 2026-06-15 12:46:50 19400/20000 prot-na_19400.pdb -1844692.78 2026-06-15 12:47:32 19500/20000 prot-na_19500.pdb -999279.64 2026-06-15 12:48:14 19600/20000 prot-na_19600.pdb -1313220.30 2026-06-15 12:48:56 19700/20000 prot-na_19700.pdb -2040640.41 2026-06-15 12:49:37 19800/20000 prot-na_19800.pdb -1088849.95 2026-06-15 12:50:18 19900/20000 prot-na_19900.pdb -1454103.63 2026-06-15 12:51:00 20000/20000 prot-na_20000.pdb -821153.68 2026-06-15 12:51:00 DARS scoring end 2026-06-15 12:51:00 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-06-15 12:51:00 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-06-15 12:51:00 100 best scored structures 2026-06-15 12:51:00 1 prot-na_3808.pdb -5406951.62 2026-06-15 12:51:00 2 prot-na_9783.pdb -4216644.31 2026-06-15 12:51:00 3 prot-na_11906.pdb -4156044.05 2026-06-15 12:51:00 4 prot-na_712.pdb -4028662.58 2026-06-15 12:51:00 5 prot-na_4046.pdb -4026631.58 2026-06-15 12:51:00 6 prot-na_10386.pdb -4004852.75 2026-06-15 12:51:00 7 prot-na_3697.pdb -3956657.79 2026-06-15 12:51:00 8 prot-na_5240.pdb -3898022.04 2026-06-15 12:51:00 9 prot-na_19073.pdb -3893167.67 2026-06-15 12:51:00 10 prot-na_17503.pdb -3866105.5 2026-06-15 12:51:00 11 prot-na_8564.pdb -3851426.42 2026-06-15 12:51:00 12 prot-na_2733.pdb -3850293.12 2026-06-15 12:51:00 13 prot-na_1740.pdb -3798529.23 2026-06-15 12:51:00 14 prot-na_21.pdb -3797965.79 2026-06-15 12:51:00 15 prot-na_144.pdb -3794425.28 2026-06-15 12:51:00 16 prot-na_4112.pdb -3778661.64 2026-06-15 12:51:00 17 prot-na_2185.pdb -3761274.92 2026-06-15 12:51:00 18 prot-na_337.pdb -3754954.28 2026-06-15 12:51:00 19 prot-na_1548.pdb -3727662.74 2026-06-15 12:51:00 20 prot-na_14243.pdb -3708722.54 2026-06-15 12:51:00 21 prot-na_2849.pdb -3693310.49 2026-06-15 12:51:00 22 prot-na_117.pdb -3690957.79 2026-06-15 12:51:00 23 prot-na_1713.pdb -3688872.76 2026-06-15 12:51:00 24 prot-na_14160.pdb -3674388.18 2026-06-15 12:51:00 25 prot-na_6432.pdb -3658994.15 2026-06-15 12:51:00 26 prot-na_11345.pdb -3658977.25 2026-06-15 12:51:00 27 prot-na_3.pdb -3648417.08 2026-06-15 12:51:00 28 prot-na_336.pdb -3644585.85 2026-06-15 12:51:00 29 prot-na_1320.pdb -3636351.67 2026-06-15 12:51:00 30 prot-na_8853.pdb -3632177.67 2026-06-15 12:51:00 31 prot-na_10394.pdb -3625231.69 2026-06-15 12:51:00 32 prot-na_4290.pdb -3615395.08 2026-06-15 12:51:00 33 prot-na_1917.pdb -3612822.79 2026-06-15 12:51:00 34 prot-na_3589.pdb -3598720.67 2026-06-15 12:51:00 35 prot-na_54.pdb -3593064.87 2026-06-15 12:51:00 36 prot-na_399.pdb -3577977.6 2026-06-15 12:51:00 37 prot-na_1166.pdb -3573440.0 2026-06-15 12:51:00 38 prot-na_2281.pdb -3569890.08 2026-06-15 12:51:00 39 prot-na_142.pdb -3553448.83 2026-06-15 12:51:00 40 prot-na_6307.pdb -3532589.52 2026-06-15 12:51:00 41 prot-na_1275.pdb -3529011.41 2026-06-15 12:51:00 42 prot-na_168.pdb -3523893.04 2026-06-15 12:51:00 43 prot-na_1527.pdb -3521215.02 2026-06-15 12:51:00 44 prot-na_4544.pdb -3506529.87 2026-06-15 12:51:00 45 prot-na_16048.pdb -3501381.06 2026-06-15 12:51:00 46 prot-na_683.pdb -3498319.92 2026-06-15 12:51:00 47 prot-na_2098.pdb -3484424.72 2026-06-15 12:51:00 48 prot-na_12577.pdb -3474653.8 2026-06-15 12:51:00 49 prot-na_3662.pdb -3468351.27 2026-06-15 12:51:00 50 prot-na_192.pdb -3460449.4 2026-06-15 12:51:00 51 prot-na_12831.pdb -3457986.39 2026-06-15 12:51:00 52 prot-na_1961.pdb -3447309.66 2026-06-15 12:51:00 53 prot-na_9580.pdb -3447211.83 2026-06-15 12:51:00 54 prot-na_2353.pdb -3429451.24 2026-06-15 12:51:00 55 prot-na_3211.pdb -3425005.3 2026-06-15 12:51:00 56 prot-na_93.pdb -3410364.38 2026-06-15 12:51:00 57 prot-na_16508.pdb -3408189.66 2026-06-15 12:51:00 58 prot-na_2012.pdb -3408023.6 2026-06-15 12:51:00 59 prot-na_3912.pdb -3401712.95 2026-06-15 12:51:00 60 prot-na_295.pdb -3400837.52 2026-06-15 12:51:00 61 prot-na_471.pdb -3398317.4 2026-06-15 12:51:00 62 prot-na_416.pdb -3394906.0 2026-06-15 12:51:00 63 prot-na_15067.pdb -3394114.28 2026-06-15 12:51:00 64 prot-na_1100.pdb -3391333.11 2026-06-15 12:51:00 65 prot-na_45.pdb -3388643.84 2026-06-15 12:51:00 66 prot-na_7411.pdb -3384302.23 2026-06-15 12:51:00 67 prot-na_3600.pdb -3383802.37 2026-06-15 12:51:00 68 prot-na_382.pdb -3373968.25 2026-06-15 12:51:00 69 prot-na_13902.pdb -3358943.37 2026-06-15 12:51:00 70 prot-na_12439.pdb -3354714.42 2026-06-15 12:51:00 71 prot-na_5205.pdb -3354004.88 2026-06-15 12:51:00 72 prot-na_7986.pdb -3345436.31 2026-06-15 12:51:00 73 prot-na_5634.pdb -3343601.52 2026-06-15 12:51:00 74 prot-na_1172.pdb -3342718.04 2026-06-15 12:51:00 75 prot-na_96.pdb -3341906.73 2026-06-15 12:51:00 76 prot-na_10052.pdb -3341491.28 2026-06-15 12:51:00 77 prot-na_8726.pdb -3335155.42 2026-06-15 12:51:00 78 prot-na_6629.pdb -3332148.24 2026-06-15 12:51:00 79 prot-na_461.pdb -3330565.51 2026-06-15 12:51:00 80 prot-na_13735.pdb -3329399.36 2026-06-15 12:51:00 81 prot-na_8334.pdb -3327771.74 2026-06-15 12:51:00 82 prot-na_17827.pdb -3321012.32 2026-06-15 12:51:00 83 prot-na_4423.pdb -3316514.74 2026-06-15 12:51:00 84 prot-na_6258.pdb -3315946.53 2026-06-15 12:51:00 85 prot-na_1671.pdb -3314178.77 2026-06-15 12:51:00 86 prot-na_820.pdb -3313545.3 2026-06-15 12:51:00 87 prot-na_16677.pdb -3309135.1 2026-06-15 12:51:00 88 prot-na_1234.pdb -3305674.38 2026-06-15 12:51:00 89 prot-na_1177.pdb -3305417.62 2026-06-15 12:51:00 90 prot-na_5131.pdb -3299935.06 2026-06-15 12:51:00 91 prot-na_13283.pdb -3299009.8 2026-06-15 12:51:00 92 prot-na_768.pdb -3297875.79 2026-06-15 12:51:00 93 prot-na_18844.pdb -3295533.05 2026-06-15 12:51:00 94 prot-na_15684.pdb -3289921.01 2026-06-15 12:51:00 95 prot-na_75.pdb -3289470.01 2026-06-15 12:51:00 96 prot-na_7323.pdb -3284761.7 2026-06-15 12:51:00 97 prot-na_8934.pdb -3282170.73 2026-06-15 12:51:00 98 prot-na_11146.pdb -3278522.5 2026-06-15 12:51:00 99 prot-na_903.pdb -3274839.77 2026-06-15 12:51:00 100 prot-na_3858.pdb -3263961.97 2026-06-15 12:51:00 Chains: B 2026-06-15 12:51:22 100 best scored structures 2026-06-15 12:51:22 GRAMM analysis selected for further analysis: prot-na_30 2026-06-15 12:51:22 Sent to refinement: clusters_not_found|prot-na_3808.pdb|prot-na_9783.pdb|prot-na_11906.pdb 2026-06-15 12:51:22 Sent to refinement: clusters_not_found|prot-na_3808.pdb|prot-na_9783.pdb|prot-na_11906.pdb 2026-06-15 12:51:22 DARS clustering end 2026-06-15 12:51:22 MC (refinement) init 2026-06-15 12:51:22 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/ 2026-06-15 12:51:22 Refinement of #1 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_3808.pdb 2026-06-15 12:51:23 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb 2026-06-15 13:00:54 Refinement of #2 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_9783.pdb 2026-06-15 13:00:54 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb 2026-06-15 13:10:02 Refinement of #3 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_11906.pdb 2026-06-15 13:10:03 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb 2026-06-15 13:19:31 start - parameters: File name /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain B has not P atom 0 - -1530979.19 -2726046.34 -2504932.84 3700000.00 1 T -2610022.22 -2657003.51 -2453018.71 2500000.00 T= 15000.0 K progress 0.1 2 T -3090289.18 -2596450.67 -2393838.51 1900000.00 T= 14985.295 K progress 0.2 3 R -3134606.22 -2577928.22 -2356678.00 1800000.00 T= 14955.885 K progress 0.3 4 R -3163674.21 -2580962.82 -2382711.39 1800000.00 T= 14779.425 K progress 0.4 5 R -2960983.64 -2634889.84 -2426093.79 2100000.00 T= 14764.72 K progress 0.5 6 R -3155470.94 -2629962.17 -2425508.77 1900000.00 T= 14735.31 K progress 0.6 7 R -3140863.68 -2624418.99 -2416444.70 1900000.00 T= 14720.605 K progress 0.7 8 T -3366250.22 -2577976.32 -2388273.90 1600000.00 T= 14705.9 K progress 0.8 9 T -3269907.83 -2353146.19 -2216761.64 1300000.00 T= 14544.145 K progress 0.9 10 T -3393692.43 -2375957.26 -2217735.17 1200000.00 T= 14529.44 K progress 1.0 11 R -3098566.94 -2333802.56 -2164764.38 1400000.00 T= 14250.045 K progress 1.1 12 R -3360829.99 -2363925.65 -2196904.34 1200000.00 T= 14220.635 K progress 1.2 13 R -3396014.42 -2379435.28 -2216579.14 1200000.00 T= 14205.93 K progress 1.3 14 T -3538670.01 -2459921.53 -2178748.48 1100000.00 T= 14161.815 K progress 1.4 15 R -3504808.08 -2573639.12 -2331168.96 1400000.00 T= 14014.765 K progress 1.5 16 R -3747409.89 -2522587.87 -2224822.03 1000000.00 T= 13985.355 K progress 1.6 17 R -3790197.80 -2523215.27 -2266982.53 1000000.00 T= 13853.01 K progress 1.7 18 R -3725660.69 -2487435.49 -2238225.19 1000000.00 T= 13705.96 K progress 1.8 19 R -3781035.04 -2522750.81 -2258284.23 1000000.00 T= 13617.73 K progress 1.9 20 R -3490514.15 -2574870.55 -2315643.60 1400000.00 T= 13573.615 K progress 2.0 21 R -3788611.03 -2533499.54 -2255111.49 1000000.00 T= 13544.205 K progress 2.1 22 R -3852034.58 -2509356.24 -2242678.34 900000.00 T= 13485.385 K progress 2.2 23 T -3605919.95 -2438509.59 -2267410.36 1100000.00 T= 12750.135 K progress 2.3 24 R -3591120.89 -2422319.96 -2268800.93 1100000.00 T= 12735.43 K progress 2.4 25 T -3799099.30 -2497207.83 -2201891.47 900000.00 T= 12529.56 K progress 2.5 26 R -3802995.47 -2501230.49 -2201764.97 900000.00 T= 12103.115 K progress 2.6 27 R -3806392.46 -2511055.05 -2195337.41 900000.00 T= 12000.18 K progress 2.7 28 R -3568541.47 -2437063.22 -2131478.25 1000000.00 T= 11661.965 K progress 2.8 29 R -3779890.85 -2498426.77 -2181464.08 900000.00 T= 11647.26 K progress 2.9 30 T -3790134.91 -2438351.90 -2151783.01 800000.00 T= 10764.96 K progress 3.0 31 R -3852998.98 -2452517.04 -2200481.94 800000.00 T= 10647.32 K progress 3.1 32 R -3859668.43 -2467238.98 -2192429.45 800000.00 T= 10617.91 K progress 3.2 33 R -3807279.92 -2449812.08 -2157467.84 800000.00 T= 10573.795 K progress 3.3 34 R -3850623.87 -2451308.04 -2199315.82 800000.00 T= 10559.09 K progress 3.4 35 T -3376606.36 -2381701.28 -2194905.08 1200000.00 T= 10544.385 K progress 3.5 36 R -3367855.58 -2378252.73 -2189602.86 1200000.00 T= 10456.155 K progress 3.6 37 R -3445854.46 -2411479.66 -2234374.80 1200000.00 T= 10412.04 K progress 3.7 38 T -3441619.33 -2495105.09 -2246514.24 1300000.00 T= 10397.335 K progress 3.8 39 R -3442017.43 -2492832.96 -2249184.46 1300000.00 T= 10294.4 K progress 3.9 40 T -3221469.37 -2387550.83 -2133918.54 1300000.00 T= 10264.99 K progress 4.0 41 T -3162592.22 -2328773.57 -2133818.65 1300000.00 T= 10250.285 K progress 4.1 42 T -2963542.16 -2265159.94 -2098382.22 1400000.00 T= 10103.235 K progress 4.2 43 T -3017323.15 -2294822.00 -2122501.15 1400000.00 T= 9985.595 K progress 4.3 44 R -2870689.31 -2483371.39 -2287317.92 1900000.00 T= 9956.185 K progress 4.4 45 R -3001948.67 -2287426.16 -2114522.51 1400000.00 T= 9882.66 K progress 4.5 46 R -2919852.52 -2249327.97 -2070524.56 1400000.00 T= 9867.955 K progress 4.6 47 T -3709421.49 -2528974.42 -2280447.06 1100000.00 T= 9779.725 K progress 4.7 48 R -3709886.14 -2521729.19 -2288156.95 1100000.00 T= 9691.495 K progress 4.8 49 R -3770496.72 -2492729.29 -2277767.43 1000000.00 T= 9235.64 K progress 4.9 50 R -3591444.00 -2460542.85 -2230901.16 1100000.00 T= 8529.8 K progress 5.0 51 T -3616511.33 -2466340.88 -2250170.45 1100000.00 T= 8368.045 K progress 5.1 52 R -3766916.57 -2498152.36 -2268764.21 1000000.00 T= 8309.225 K progress 5.2 53 R -3769093.20 -2493147.86 -2275945.34 1000000.00 T= 7838.665 K progress 5.3 54 R -3702838.58 -2523529.98 -2279308.60 1100000.00 T= 7500.45 K progress 5.4 55 R -3722677.91 -2540192.46 -2282485.45 1100000.00 T= 7471.04 K progress 5.5 56 R -3834156.49 -2532062.57 -2302093.92 1000000.00 T= 7176.94 K progress 5.6 57 R -3683198.38 -2509625.49 -2273572.89 1100000.00 T= 7044.595 K progress 5.7 58 R -3827978.73 -2527657.49 -2300321.24 1000000.00 T= 7029.89 K progress 5.8 59 T -3957835.51 -2544093.79 -2313741.72 900000.00 T= 6824.02 K progress 5.9 60 R -3930637.36 -2552665.11 -2277972.25 900000.00 T= 6618.15 K progress 6.0 61 R -3931817.43 -2533695.12 -2298122.31 900000.00 T= 6294.64 K progress 6.1 62 R -3916841.85 -2553306.76 -2263535.09 900000.00 T= 6265.23 K progress 6.2 63 R -3932976.14 -2558379.32 -2274596.82 900000.00 T= 5824.08 K progress 6.3 64 R -3988030.04 -2529732.05 -2258297.98 800000.00 T= 5588.8 K progress 6.4 65 R -4048814.01 -2533275.79 -2315538.23 800000.00 T= 5412.34 K progress 6.5 66 R -4025395.12 -2522901.54 -2302493.58 800000.00 T= 2177.24 K progress 6.6 67 R -4029991.14 -2526565.66 -2303425.48 800000.00 T= 2133.125 K progress 6.7 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/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain B has not P atom 0 - -1703078.17 -1957957.80 -1845120.37 2100000.00 1 T -1696444.27 -1915002.94 -1781441.33 2000000.00 T= 14985.295 K progress 0.1 2 R -1747083.06 -1885399.73 -1761683.34 1900000.00 T= 14955.885 K progress 0.2 3 T -1666212.05 -2073706.96 -1992505.09 2400000.00 T= 14926.475 K progress 0.3 4 T -1822561.48 -2146901.30 -1975660.18 2300000.00 T= 14911.77 K progress 0.4 5 R -1886759.60 -1940744.35 -1846015.25 1900000.00 T= 14852.95 K progress 0.5 6 R -1906580.02 -1956289.99 -1850290.02 1900000.00 T= 14808.835 K progress 0.6 7 T -2017256.12 -2018762.07 -1898494.05 1900000.00 T= 14544.145 K progress 0.7 8 T -2016929.78 -1809930.84 -1706998.94 1500000.00 T= 14426.505 K progress 0.8 9 T -1735551.56 -1879622.25 -1755929.31 1900000.00 T= 14352.98 K progress 0.9 10 T -1749908.34 -1725045.49 -1624862.84 1600000.00 T= 14308.865 K progress 1.0 11 T -1741665.02 -1669630.08 -1572034.94 1500000.00 T= 14279.455 K progress 1.1 12 R -1712443.19 -1635082.33 -1477360.87 1400000.00 T= 14205.93 K progress 1.2 13 R -1724345.71 -1689961.00 -1534384.71 1500000.00 T= 14161.815 K progress 1.3 14 T -1907948.63 -1510674.91 -1397273.72 1000000.00 T= 14147.11 K progress 1.4 15 R -1911810.36 -1511681.30 -1400129.06 1000000.00 T= 13970.65 K progress 1.5 16 R -1924488.45 -1515494.54 -1408993.90 1000000.00 T= 13955.945 K progress 1.6 17 T -1889687.31 -1655308.30 -1534379.01 1300000.00 T= 13808.895 K progress 1.7 18 R -1957541.92 -1700081.33 -1557460.58 1300000.00 T= 13705.96 K progress 1.8 19 R -1914580.42 -1676891.49 -1537688.94 1300000.00 T= 13573.615 K progress 1.9 20 R -1931026.55 -1680775.23 -1550251.32 1300000.00 T= 13558.91 K progress 2.0 21 R -1918752.88 -1677252.97 -1541499.91 1300000.00 T= 13500.09 K progress 2.1 22 R -1918629.52 -1677129.61 -1541499.91 1300000.00 T= 13411.86 K progress 2.2 23 R -1969565.11 -1705823.13 -1563741.98 1300000.00 T= 13044.235 K progress 2.3 24 R -1918581.64 -1677081.73 -1541499.91 1300000.00 T= 12750.135 K progress 2.4 25 R -2000905.50 -1680476.63 -1520428.87 1200000.00 T= 12485.445 K progress 2.5 26 T -2262419.22 -1690982.20 -1571437.02 1000000.00 T= 12397.215 K progress 2.6 27 R -2417107.98 -1711973.87 -1605134.12 900000.00 T= 12264.87 K progress 2.7 28 R -2390309.11 -1699764.48 -1590544.63 900000.00 T= 12029.59 K progress 2.8 29 R -2414730.78 -1706905.26 -1607825.52 900000.00 T= 11809.015 K progress 2.9 30 R -2410679.83 -1702854.31 -1607825.52 900000.00 T= 11456.095 K progress 3.0 31 R -2408756.71 -1701797.12 -1606959.59 900000.00 T= 10985.535 K progress 3.1 32 R -2359893.17 -1681836.25 -1578056.92 900000.00 T= 9956.185 K progress 3.2 33 R -2420904.14 -1711724.44 -1609179.69 900000.00 T= 9897.365 K progress 3.3 34 R -2416551.94 -1706061.52 -1610490.42 900000.00 T= 9485.625 K progress 3.4 35 R -2110055.60 -1667930.69 -1542124.91 1100000.00 T= 9397.395 K progress 3.5 36 T -2226057.24 -1773828.38 -1652228.86 1200000.00 T= 9235.64 K progress 3.6 37 T -2238998.65 -1845839.31 -1693159.33 1300000.00 T= 9147.41 K progress 3.7 38 R -2380062.48 -1870403.56 -1709658.92 1200000.00 T= 9132.705 K progress 3.8 39 R -2363197.78 -1856791.07 -1706406.71 1200000.00 T= 8882.72 K progress 3.9 40 R -2379197.35 -2036043.38 -1843153.97 1500000.00 T= 8823.9 K progress 4.0 41 R -2388950.26 -2040967.81 -1847982.45 1500000.00 T= 8676.85 K progress 4.1 42 R -2386684.56 -2040969.09 -1845715.47 1500000.00 T= 8662.145 K progress 4.2 43 T -2478246.80 -2176913.14 -2001333.66 1700000.00 T= 8544.505 K progress 4.3 44 R -2377651.27 -2173806.34 -2003844.93 1800000.00 T= 8441.57 K progress 4.4 45 R -2412296.59 -2201053.10 -2011243.49 1800000.00 T= 8397.455 K progress 4.5 46 R -2403617.22 -2197993.59 -2005623.63 1800000.00 T= 8353.34 K progress 4.6 47 R -2361379.05 -2077214.89 -1884164.16 1600000.00 T= 8103.355 K progress 4.7 48 R -2340033.07 -2110827.67 -1929205.41 1700000.00 T= 7941.6 K progress 4.8 49 T -2299524.50 -2097943.80 -1901580.70 1700000.00 T= 7706.32 K progress 4.9 50 R -2284183.02 -2088511.82 -1895671.20 1700000.00 T= 7426.925 K progress 5.0 51 R -2284183.02 -2088511.82 -1895671.20 1700000.00 T= 7338.695 K progress 5.1 52 R -2138444.71 -2177317.41 -1961127.30 2000000.00 T= 7221.055 K progress 5.2 53 R -2131921.15 -2039408.51 -1892512.64 1800000.00 T= 7059.3 K progress 5.3 54 R -2154236.37 -2044096.70 -1910139.67 1800000.00 T= 7015.185 K progress 5.4 55 R -2127867.06 -2169800.89 -1958066.17 2000000.00 T= 6985.775 K progress 5.5 56 R -2208365.43 -2058446.53 -1849918.90 1700000.00 T= 6971.07 K progress 5.6 57 R -2297925.68 -2101421.89 -1896503.79 1700000.00 T= 6941.66 K progress 5.7 58 R -2322327.39 -2116467.62 -1905859.77 1700000.00 T= 6794.61 K progress 5.8 59 R -2330525.10 -2119603.41 -1910921.69 1700000.00 T= 6529.92 K progress 5.9 60 R -2324917.50 -2000930.21 -1823987.29 1500000.00 T= 6221.115 K progress 6.0 61 R -2326029.06 -2003852.34 -1822176.72 1500000.00 T= 6015.245 K progress 6.1 62 T -2327372.13 -1905997.28 -1721374.85 1300000.00 T= 5750.555 K progress 6.2 63 R -2428848.60 -1909386.57 -1719462.02 1200000.00 T= 5735.85 K progress 6.3 64 R -2473246.25 -1936152.80 -1737093.46 1200000.00 T= 5647.62 K progress 6.4 65 T -2535682.07 -2127957.01 -1907725.06 1500000.00 T= 4574.155 K progress 6.5 66 R -2548683.08 -2139080.90 -1909602.18 1500000.00 T= 4368.285 K progress 6.6 67 R -2536036.92 -2127565.39 -1908471.53 1500000.00 T= 3250.705 K progress 6.7 68 R -2564493.18 -2144734.78 -1919758.40 1500000.00 T= 3206.59 K progress 6.8 69 R -2571864.79 -2145511.82 -1926352.97 1500000.00 T= 2368.405 K progress 6.9 70 R -2580255.23 -2148710.04 -1931545.19 1500000.00 T= 1133.185 K progress 7.0 71 R -2559846.14 -2142807.70 -1917038.44 1500000.00 T= 1118.48 K progress 7.1 72 R -2616146.86 -2162469.43 -1953677.43 1500000.00 T= 971.43 K progress 7.2 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/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain B has not P atom 0 - -1944660.79 -2003264.35 -1741396.44 1800000.00 1 T -2101910.25 -1924297.06 -1677613.19 1500000.00 T= 15000.0 K progress 0.1 2 R -2927829.83 -2084234.94 -1743594.88 900000.00 T= 14985.295 K progress 0.2 3 R -2971010.79 -2107823.88 -1763186.91 900000.00 T= 14882.36 K progress 0.3 4 R -3005991.37 -2130510.09 -1775481.28 900000.00 T= 14735.31 K progress 0.4 5 R -3042495.82 -2145920.76 -1796575.06 900000.00 T= 14705.9 K progress 0.5 6 R -3001555.75 -2061873.16 -1839682.59 900000.00 T= 14588.26 K progress 0.6 7 R -2997068.92 -2060607.99 -1836460.94 900000.00 T= 14426.505 K progress 0.7 8 T -2914912.01 -2114167.29 -1900744.73 1100000.00 T= 14397.095 K progress 0.8 9 T -2813566.80 -2130663.95 -1882902.85 1200000.00 T= 14308.865 K progress 0.9 10 R -2708422.47 -2124671.77 -1883750.70 1300000.00 T= 14250.045 K progress 1.0 11 T -2757738.59 -2256924.57 -2000814.02 1500000.00 T= 14235.34 K progress 1.1 12 T -3162703.32 -2153641.82 -1909061.50 900000.00 T= 14044.175 K progress 1.2 13 R -2989224.70 -2121943.44 -1867281.27 1000000.00 T= 13794.19 K progress 1.3 14 R -3135634.78 -2146811.93 -1888822.85 900000.00 T= 13779.485 K progress 1.4 15 T -3138839.38 -2289823.68 -1949015.70 1100000.00 T= 13397.155 K progress 1.5 16 T -2838617.23 -2253312.33 -1985304.90 1400000.00 T= 13367.745 K progress 1.6 17 T -3368659.71 -2279087.79 -1989571.93 900000.00 T= 13294.22 K progress 1.7 18 T -3177795.65 -2233662.58 -1944133.07 1000000.00 T= 13132.465 K progress 1.8 19 R -3191712.59 -2235402.05 -1956310.55 1000000.00 T= 12970.71 K progress 1.9 20 R -3189106.62 -2235340.17 -1953766.45 1000000.00 T= 12911.89 K progress 2.0 21 R -3188573.69 -2236219.11 -1952354.58 1000000.00 T= 12838.365 K progress 2.1 22 R -3126721.97 -2199741.45 -1926980.52 1000000.00 T= 12779.545 K progress 2.2 23 T -3200489.11 -2247811.40 -1952677.71 1000000.00 T= 12588.38 K progress 2.3 24 R -3584303.44 -2355787.22 -2028516.23 800000.00 T= 12485.445 K progress 2.4 25 R -3584303.44 -2355787.22 -2028516.23 800000.00 T= 12367.805 K progress 2.5 26 R -3648518.95 -2395417.86 -2053101.09 800000.00 T= 12176.64 K progress 2.6 27 R -3654561.70 -2396695.54 -2057866.15 800000.00 T= 12000.18 K progress 2.7 28 R -3612402.65 -2370369.46 -2042033.19 800000.00 T= 10397.335 K progress 2.8 29 R -3683714.01 -2409865.21 -2073848.80 800000.00 T= 9897.365 K progress 2.9 30 R -3687001.62 -2413211.01 -2073790.61 800000.00 T= 9559.15 K progress 3.0 31 R -3675433.13 -2404680.47 -2070752.66 800000.00 T= 8750.375 K progress 3.1 32 R -3596125.48 -2363904.93 -2032220.56 800000.00 T= 8426.865 K progress 3.2 33 R -3621171.29 -2377361.78 -2043809.51 800000.00 T= 8368.045 K progress 3.3 34 R -3806166.74 -2417180.34 -2088986.39 700000.00 T= 7456.335 K progress 3.4 35 R -3799774.88 -2411431.31 -2088343.57 700000.00 T= 5985.835 K progress 3.5 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Mon Jun 15 12:51:22 2026 ['prot-na_3808.pdb', 'prot-na_9783.pdb', 'prot-na_11906.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_3808.pdb dir: /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/ file: prot-na_3808.pdb find `pwd` -iname prot-na_3808.pdb copy /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_30/prot-na_3808.pdb to /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_3808/prot-na_3808.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_9783.pdb dir: /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/ file: prot-na_9783.pdb find `pwd` -iname prot-na_9783.pdb copy /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_30/prot-na_9783.pdb to /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_9783/prot-na_9783.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_11906.pdb dir: /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/ file: prot-na_11906.pdb find `pwd` -iname prot-na_11906.pdb copy /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d/prot-na_30/prot-na_11906.pdb to /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/b715b975-11db-411c-8f3c-b0d39642ff2d//ref_struc/prot-na_11906/prot-na_11906.pdb run_mc::OK! = stderr empty 2026-06-15 13:19:31 npdock::MC (refinement) end 2026-06-15 13:19:31 npdock::OK 2026-06-15 13:19:31 Set finished status of b715b975-11db-411c-8f3c-b0d39642ff2d