2026-07-06 19:32:02 NPdock start 2026-07-06 19:32:02 ver: server 2026-07-06 19:32:02 mode: 11111 2026-07-06 19:32:02 is RNA? 1 2026-07-06 19:32:02 Interface: prot: '' na: '' 2026-07-06 19:32:02 Curr dir:/home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/ 2026-07-06 19:32:02 GRAMM in progress... 2026-07-06 19:32:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-07-06 20:06:10 GRAMM done 2026-07-06 20:06:10 DARS scoring in progress... 2026-07-06 20:06:10 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-07-06 20:06:11 DARS start [DARS_potential_v3_scoring.py] 2026-07-06 20:06:11 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-07-06 20:06:11 1/20000 prot-na_1000.pdb -1331929.92 2026-07-06 20:06:17 100/20000 prot-na_94.pdb -1715973.34 2026-07-06 20:06:24 200/20000 prot-na_194.pdb -1284646.31 2026-07-06 20:06:31 300/20000 prot-na_294.pdb -2347911.92 2026-07-06 20:06:38 400/20000 prot-na_394.pdb -1791134.10 2026-07-06 20:06:44 500/20000 prot-na_494.pdb -1897417.19 2026-07-06 20:06:50 600/20000 prot-na_594.pdb -1823730.62 2026-07-06 20:06:57 700/20000 prot-na_694.pdb -394867.85 2026-07-06 20:07:03 800/20000 prot-na_794.pdb -1221547.05 2026-07-06 20:07:09 900/20000 prot-na_894.pdb -906639.76 2026-07-06 20:07:15 1000/20000 prot-na_994.pdb -1269366.89 2026-07-06 20:07:21 1100/20000 prot-na_1100.pdb -1213028.50 2026-07-06 20:07:26 1200/20000 prot-na_1200.pdb -1717741.01 2026-07-06 20:07:32 1300/20000 prot-na_1300.pdb -1456673.03 2026-07-06 20:07:38 1400/20000 prot-na_1400.pdb -1865764.12 2026-07-06 20:07:44 1500/20000 prot-na_1500.pdb -1044698.70 2026-07-06 20:07:50 1600/20000 prot-na_1600.pdb -1149715.30 2026-07-06 20:07:56 1700/20000 prot-na_1700.pdb -2152118.04 2026-07-06 20:08:02 1800/20000 prot-na_1800.pdb -1832261.88 2026-07-06 20:08:08 1900/20000 prot-na_1900.pdb -1233972.06 2026-07-06 20:08:14 2000/20000 prot-na_2000.pdb -2016630.76 2026-07-06 20:08:20 2100/20000 prot-na_2100.pdb -1406811.58 2026-07-06 20:08:26 2200/20000 prot-na_2200.pdb -2508951.18 2026-07-06 20:08:32 2300/20000 prot-na_2300.pdb -2021963.25 2026-07-06 20:08:38 2400/20000 prot-na_2400.pdb -1197535.42 2026-07-06 20:08:44 2500/20000 prot-na_2500.pdb -1407458.49 2026-07-06 20:08:50 2600/20000 prot-na_2600.pdb -1268192.51 2026-07-06 20:08:56 2700/20000 prot-na_2700.pdb -1450919.44 2026-07-06 20:09:02 2800/20000 prot-na_2800.pdb -487728.70 2026-07-06 20:09:08 2900/20000 prot-na_2900.pdb -936803.30 2026-07-06 20:09:14 3000/20000 prot-na_3000.pdb -1582226.18 2026-07-06 20:09:20 3100/20000 prot-na_3100.pdb -1156193.17 2026-07-06 20:09:26 3200/20000 prot-na_3200.pdb -1168941.99 2026-07-06 20:09:32 3300/20000 prot-na_3300.pdb -2136859.42 2026-07-06 20:09:38 3400/20000 prot-na_3400.pdb -1221821.12 2026-07-06 20:09:44 3500/20000 prot-na_3500.pdb -1058372.57 2026-07-06 20:09:50 3600/20000 prot-na_3600.pdb -1497171.62 2026-07-06 20:09:56 3700/20000 prot-na_3700.pdb -988215.76 2026-07-06 20:10:02 3800/20000 prot-na_3800.pdb -1855403.16 2026-07-06 20:10:08 3900/20000 prot-na_3900.pdb -1340163.08 2026-07-06 20:10:14 4000/20000 prot-na_4000.pdb -936847.58 2026-07-06 20:10:20 4100/20000 prot-na_4100.pdb -1415436.74 2026-07-06 20:10:26 4200/20000 prot-na_4200.pdb -650497.89 2026-07-06 20:10:32 4300/20000 prot-na_4300.pdb -1678947.84 2026-07-06 20:10:38 4400/20000 prot-na_4400.pdb -1249868.82 2026-07-06 20:10:44 4500/20000 prot-na_4500.pdb -1558070.89 2026-07-06 20:10:50 4600/20000 prot-na_4600.pdb -1588228.07 2026-07-06 20:10:56 4700/20000 prot-na_4700.pdb -1932043.99 2026-07-06 20:11:02 4800/20000 prot-na_4800.pdb -1321902.76 2026-07-06 20:11:08 4900/20000 prot-na_4900.pdb -1041172.33 2026-07-06 20:11:14 5000/20000 prot-na_5000.pdb -1514110.80 2026-07-06 20:11:20 5100/20000 prot-na_5100.pdb -1519837.98 2026-07-06 20:11:26 5200/20000 prot-na_5200.pdb -1113138.73 2026-07-06 20:11:32 5300/20000 prot-na_5300.pdb -1145650.29 2026-07-06 20:11:38 5400/20000 prot-na_5400.pdb -1052363.09 2026-07-06 20:11:44 5500/20000 prot-na_5500.pdb -957508.86 2026-07-06 20:11:50 5600/20000 prot-na_5600.pdb -1525828.82 2026-07-06 20:11:56 5700/20000 prot-na_5700.pdb -927123.87 2026-07-06 20:12:02 5800/20000 prot-na_5800.pdb -1241277.61 2026-07-06 20:12:08 5900/20000 prot-na_5900.pdb -2061601.21 2026-07-06 20:12:14 6000/20000 prot-na_6000.pdb -1742488.33 2026-07-06 20:12:20 6100/20000 prot-na_6100.pdb -1204525.63 2026-07-06 20:12:26 6200/20000 prot-na_6200.pdb -1836198.71 2026-07-06 20:12:32 6300/20000 prot-na_6300.pdb -1264024.80 2026-07-06 20:12:38 6400/20000 prot-na_6400.pdb -1548251.20 2026-07-06 20:12:45 6500/20000 prot-na_6500.pdb -1930983.32 2026-07-06 20:12:51 6600/20000 prot-na_6600.pdb -1091143.97 2026-07-06 20:12:57 6700/20000 prot-na_6700.pdb -1877476.71 2026-07-06 20:13:03 6800/20000 prot-na_6800.pdb -2345108.12 2026-07-06 20:13:09 6900/20000 prot-na_6900.pdb -1217683.94 2026-07-06 20:13:15 7000/20000 prot-na_7000.pdb -646276.55 2026-07-06 20:13:21 7100/20000 prot-na_7100.pdb -1154334.45 2026-07-06 20:13:27 7200/20000 prot-na_7200.pdb -1491500.60 2026-07-06 20:13:33 7300/20000 prot-na_7300.pdb -1483838.01 2026-07-06 20:13:39 7400/20000 prot-na_7400.pdb -1314944.39 2026-07-06 20:13:45 7500/20000 prot-na_7500.pdb -757265.40 2026-07-06 20:13:51 7600/20000 prot-na_7600.pdb -1660272.76 2026-07-06 20:13:57 7700/20000 prot-na_7700.pdb -1261221.53 2026-07-06 20:14:03 7800/20000 prot-na_7800.pdb -1366103.78 2026-07-06 20:14:09 7900/20000 prot-na_7900.pdb -1326482.61 2026-07-06 20:14:15 8000/20000 prot-na_8000.pdb -918193.73 2026-07-06 20:14:21 8100/20000 prot-na_8100.pdb -1223839.14 2026-07-06 20:14:27 8200/20000 prot-na_8200.pdb -1025637.04 2026-07-06 20:14:33 8300/20000 prot-na_8300.pdb -1463372.99 2026-07-06 20:14:39 8400/20000 prot-na_8400.pdb -1350254.04 2026-07-06 20:14:45 8500/20000 prot-na_8500.pdb -1182297.19 2026-07-06 20:14:51 8600/20000 prot-na_8600.pdb -857682.48 2026-07-06 20:14:58 8700/20000 prot-na_8700.pdb -1583976.70 2026-07-06 20:15:04 8800/20000 prot-na_8800.pdb -1325599.84 2026-07-06 20:15:10 8900/20000 prot-na_8900.pdb -1502591.37 2026-07-06 20:15:16 9000/20000 prot-na_9000.pdb -976741.04 2026-07-06 20:15:22 9100/20000 prot-na_9100.pdb -1490617.33 2026-07-06 20:15:28 9200/20000 prot-na_9200.pdb -1043414.95 2026-07-06 20:15:34 9300/20000 prot-na_9300.pdb -1222903.90 2026-07-06 20:15:40 9400/20000 prot-na_9400.pdb -931283.10 2026-07-06 20:15:46 9500/20000 prot-na_9500.pdb -985527.00 2026-07-06 20:15:52 9600/20000 prot-na_9600.pdb -453739.24 2026-07-06 20:15:58 9700/20000 prot-na_9700.pdb -1881606.50 2026-07-06 20:16:04 9800/20000 prot-na_9800.pdb -1267803.01 2026-07-06 20:16:10 9900/20000 prot-na_9900.pdb -1540897.20 2026-07-06 20:16:16 10000/20000 prot-na_10000.pdb -691639.55 2026-07-06 20:16:22 10100/20000 prot-na_10100.pdb -1921632.03 2026-07-06 20:16:28 10200/20000 prot-na_10200.pdb -1621359.76 2026-07-06 20:16:34 10300/20000 prot-na_10300.pdb -803506.04 2026-07-06 20:16:40 10400/20000 prot-na_10400.pdb -2450850.55 2026-07-06 20:16:46 10500/20000 prot-na_10500.pdb -1004935.69 2026-07-06 20:16:51 10600/20000 prot-na_10600.pdb -941089.57 2026-07-06 20:16:57 10700/20000 prot-na_10700.pdb -727391.88 2026-07-06 20:17:03 10800/20000 prot-na_10800.pdb -1759780.05 2026-07-06 20:17:09 10900/20000 prot-na_10900.pdb -255222.12 2026-07-06 20:17:16 11000/20000 prot-na_11000.pdb -1248659.99 2026-07-06 20:17:22 11100/20000 prot-na_11100.pdb -2298617.63 2026-07-06 20:17:27 11200/20000 prot-na_11200.pdb -1064158.25 2026-07-06 20:17:33 11300/20000 prot-na_11300.pdb -1366293.50 2026-07-06 20:17:39 11400/20000 prot-na_11400.pdb -1640651.22 2026-07-06 20:17:45 11500/20000 prot-na_11500.pdb -1531513.89 2026-07-06 20:17:51 11600/20000 prot-na_11600.pdb -1625727.18 2026-07-06 20:17:57 11700/20000 prot-na_11700.pdb -1642283.91 2026-07-06 20:18:03 11800/20000 prot-na_11800.pdb -1549185.24 2026-07-06 20:18:09 11900/20000 prot-na_11900.pdb -1510921.86 2026-07-06 20:18:15 12000/20000 prot-na_12000.pdb -270313.24 2026-07-06 20:18:21 12100/20000 prot-na_12100.pdb -1583989.88 2026-07-06 20:18:27 12200/20000 prot-na_12200.pdb -1540256.04 2026-07-06 20:18:32 12300/20000 prot-na_12300.pdb -867731.08 2026-07-06 20:18:38 12400/20000 prot-na_12400.pdb -2226431.09 2026-07-06 20:18:44 12500/20000 prot-na_12500.pdb -1940713.68 2026-07-06 20:18:50 12600/20000 prot-na_12600.pdb -1421893.39 2026-07-06 20:18:56 12700/20000 prot-na_12700.pdb -1182260.87 2026-07-06 20:19:02 12800/20000 prot-na_12800.pdb -1118087.83 2026-07-06 20:19:08 12900/20000 prot-na_12900.pdb -1159925.98 2026-07-06 20:19:14 13000/20000 prot-na_13000.pdb -454277.26 2026-07-06 20:19:20 13100/20000 prot-na_13100.pdb -2064272.08 2026-07-06 20:19:26 13200/20000 prot-na_13200.pdb -1410797.62 2026-07-06 20:19:32 13300/20000 prot-na_13300.pdb -1307430.00 2026-07-06 20:19:37 13400/20000 prot-na_13400.pdb -1172257.44 2026-07-06 20:19:43 13500/20000 prot-na_13500.pdb -2060213.62 2026-07-06 20:19:49 13600/20000 prot-na_13600.pdb -586736.15 2026-07-06 20:19:55 13700/20000 prot-na_13700.pdb -912320.37 2026-07-06 20:20:01 13800/20000 prot-na_13800.pdb -1073129.67 2026-07-06 20:20:06 13900/20000 prot-na_13900.pdb -1106423.58 2026-07-06 20:20:12 14000/20000 prot-na_14000.pdb -773341.72 2026-07-06 20:20:18 14100/20000 prot-na_14100.pdb -2057693.90 2026-07-06 20:20:24 14200/20000 prot-na_14200.pdb -1380188.96 2026-07-06 20:20:30 14300/20000 prot-na_14300.pdb -487457.04 2026-07-06 20:20:36 14400/20000 prot-na_14400.pdb -1102666.86 2026-07-06 20:20:42 14500/20000 prot-na_14500.pdb -1482695.57 2026-07-06 20:20:47 14600/20000 prot-na_14600.pdb -1164757.19 2026-07-06 20:20:53 14700/20000 prot-na_14700.pdb -1355452.52 2026-07-06 20:20:59 14800/20000 prot-na_14800.pdb -1243145.78 2026-07-06 20:21:05 14900/20000 prot-na_14900.pdb -1585845.00 2026-07-06 20:21:11 15000/20000 prot-na_15000.pdb -1204523.16 2026-07-06 20:21:17 15100/20000 prot-na_15100.pdb -1762153.72 2026-07-06 20:21:23 15200/20000 prot-na_15200.pdb -1758065.72 2026-07-06 20:21:28 15300/20000 prot-na_15300.pdb -1745951.78 2026-07-06 20:21:34 15400/20000 prot-na_15400.pdb -828606.88 2026-07-06 20:21:40 15500/20000 prot-na_15500.pdb -1699932.69 2026-07-06 20:21:46 15600/20000 prot-na_15600.pdb -849295.26 2026-07-06 20:21:52 15700/20000 prot-na_15700.pdb -1677230.67 2026-07-06 20:21:58 15800/20000 prot-na_15800.pdb -1030319.48 2026-07-06 20:22:04 15900/20000 prot-na_15900.pdb -1017470.65 2026-07-06 20:22:09 16000/20000 prot-na_16000.pdb -1752428.98 2026-07-06 20:22:15 16100/20000 prot-na_16100.pdb -1479568.20 2026-07-06 20:22:21 16200/20000 prot-na_16200.pdb -1691669.19 2026-07-06 20:22:27 16300/20000 prot-na_16300.pdb -693275.55 2026-07-06 20:22:33 16400/20000 prot-na_16400.pdb -1532886.43 2026-07-06 20:22:39 16500/20000 prot-na_16500.pdb -1262433.87 2026-07-06 20:22:45 16600/20000 prot-na_16600.pdb -584256.31 2026-07-06 20:22:50 16700/20000 prot-na_16700.pdb -1587048.07 2026-07-06 20:22:56 16800/20000 prot-na_16800.pdb -1301557.95 2026-07-06 20:23:02 16900/20000 prot-na_16900.pdb -1050015.95 2026-07-06 20:23:08 17000/20000 prot-na_17000.pdb -1203352.87 2026-07-06 20:23:14 17100/20000 prot-na_17100.pdb -609439.72 2026-07-06 20:23:20 17200/20000 prot-na_17200.pdb -1496956.24 2026-07-06 20:23:25 17300/20000 prot-na_17300.pdb -1199228.37 2026-07-06 20:23:31 17400/20000 prot-na_17400.pdb -1133368.14 2026-07-06 20:23:37 17500/20000 prot-na_17500.pdb -1905977.50 2026-07-06 20:23:43 17600/20000 prot-na_17600.pdb -927057.14 2026-07-06 20:23:48 17700/20000 prot-na_17700.pdb -1888932.99 2026-07-06 20:23:54 17800/20000 prot-na_17800.pdb -742586.03 2026-07-06 20:24:00 17900/20000 prot-na_17900.pdb -1283788.05 2026-07-06 20:24:06 18000/20000 prot-na_18000.pdb -1083698.35 2026-07-06 20:24:12 18100/20000 prot-na_18100.pdb -681312.08 2026-07-06 20:24:18 18200/20000 prot-na_18200.pdb -1461813.63 2026-07-06 20:24:24 18300/20000 prot-na_18300.pdb -1785004.59 2026-07-06 20:24:29 18400/20000 prot-na_18400.pdb -1784526.19 2026-07-06 20:24:35 18500/20000 prot-na_18500.pdb -1620834.55 2026-07-06 20:24:41 18600/20000 prot-na_18600.pdb -254009.11 2026-07-06 20:24:47 18700/20000 prot-na_18700.pdb -962044.72 2026-07-06 20:24:53 18800/20000 prot-na_18800.pdb -648343.80 2026-07-06 20:24:59 18900/20000 prot-na_18900.pdb -2325131.88 2026-07-06 20:25:05 19000/20000 prot-na_19000.pdb -1230069.85 2026-07-06 20:25:10 19100/20000 prot-na_19100.pdb -1827495.19 2026-07-06 20:25:16 19200/20000 prot-na_19200.pdb -703673.95 2026-07-06 20:25:22 19300/20000 prot-na_19300.pdb -1658334.28 2026-07-06 20:25:28 19400/20000 prot-na_19400.pdb -1896794.66 2026-07-06 20:25:34 19500/20000 prot-na_19500.pdb -1554580.08 2026-07-06 20:25:40 19600/20000 prot-na_19600.pdb -1101023.99 2026-07-06 20:25:46 19700/20000 prot-na_19700.pdb -947954.54 2026-07-06 20:25:52 19800/20000 prot-na_19800.pdb -1823669.58 2026-07-06 20:25:57 19900/20000 prot-na_19900.pdb -1769430.23 2026-07-06 20:26:03 20000/20000 prot-na_20000.pdb -1514125.47 2026-07-06 20:26:04 DARS scoring end 2026-07-06 20:26:04 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-06 20:26:04 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-06 20:26:04 100 best scored structures 2026-07-06 20:26:04 1 prot-na_283.pdb -4057166.25 2026-07-06 20:26:04 2 prot-na_146.pdb -3919705.3 2026-07-06 20:26:04 3 prot-na_7146.pdb -3861185.09 2026-07-06 20:26:04 4 prot-na_8124.pdb -3836863.69 2026-07-06 20:26:04 5 prot-na_981.pdb -3768718.81 2026-07-06 20:26:04 6 prot-na_2374.pdb -3667983.6 2026-07-06 20:26:04 7 prot-na_2486.pdb -3636341.47 2026-07-06 20:26:04 8 prot-na_348.pdb -3594046.46 2026-07-06 20:26:04 9 prot-na_4159.pdb -3450850.86 2026-07-06 20:26:04 10 prot-na_19632.pdb -3447208.24 2026-07-06 20:26:04 11 prot-na_136.pdb -3413377.54 2026-07-06 20:26:04 12 prot-na_2023.pdb -3380800.53 2026-07-06 20:26:04 13 prot-na_13748.pdb -3337174.13 2026-07-06 20:26:04 14 prot-na_10274.pdb -3316711.92 2026-07-06 20:26:04 15 prot-na_9982.pdb -3314711.25 2026-07-06 20:26:04 16 prot-na_12067.pdb -3307495.14 2026-07-06 20:26:04 17 prot-na_19299.pdb -3262908.0 2026-07-06 20:26:04 18 prot-na_7608.pdb -3249753.44 2026-07-06 20:26:04 19 prot-na_8561.pdb -3246574.77 2026-07-06 20:26:04 20 prot-na_14798.pdb -3220686.54 2026-07-06 20:26:04 21 prot-na_12781.pdb -3197441.74 2026-07-06 20:26:04 22 prot-na_4716.pdb -3178274.03 2026-07-06 20:26:04 23 prot-na_1472.pdb -3156200.24 2026-07-06 20:26:04 24 prot-na_13707.pdb -3130516.37 2026-07-06 20:26:04 25 prot-na_1390.pdb -3097895.19 2026-07-06 20:26:04 26 prot-na_60.pdb -3083470.13 2026-07-06 20:26:04 27 prot-na_742.pdb -3080576.37 2026-07-06 20:26:04 28 prot-na_1507.pdb -3045741.95 2026-07-06 20:26:04 29 prot-na_6390.pdb -3040636.45 2026-07-06 20:26:04 30 prot-na_10470.pdb -3031012.12 2026-07-06 20:26:04 31 prot-na_16223.pdb -3015516.88 2026-07-06 20:26:04 32 prot-na_1933.pdb -2994188.09 2026-07-06 20:26:04 33 prot-na_120.pdb -2990482.95 2026-07-06 20:26:04 34 prot-na_5599.pdb -2990205.59 2026-07-06 20:26:04 35 prot-na_8.pdb -2984415.81 2026-07-06 20:26:04 36 prot-na_7772.pdb -2978206.35 2026-07-06 20:26:04 37 prot-na_843.pdb -2976403.79 2026-07-06 20:26:04 38 prot-na_3984.pdb -2971260.39 2026-07-06 20:26:04 39 prot-na_3533.pdb -2968328.68 2026-07-06 20:26:04 40 prot-na_8955.pdb -2961737.08 2026-07-06 20:26:04 41 prot-na_9644.pdb -2958200.1 2026-07-06 20:26:04 42 prot-na_7187.pdb -2951318.4 2026-07-06 20:26:04 43 prot-na_13126.pdb -2951197.08 2026-07-06 20:26:04 44 prot-na_1377.pdb -2950194.84 2026-07-06 20:26:04 45 prot-na_1033.pdb -2939702.47 2026-07-06 20:26:04 46 prot-na_4496.pdb -2939223.23 2026-07-06 20:26:04 47 prot-na_13448.pdb -2931350.53 2026-07-06 20:26:04 48 prot-na_591.pdb -2929116.54 2026-07-06 20:26:04 49 prot-na_9505.pdb -2927248.59 2026-07-06 20:26:04 50 prot-na_13677.pdb -2922439.1 2026-07-06 20:26:04 51 prot-na_17.pdb -2914525.81 2026-07-06 20:26:04 52 prot-na_19868.pdb -2910517.42 2026-07-06 20:26:04 53 prot-na_7625.pdb -2902271.16 2026-07-06 20:26:04 54 prot-na_9088.pdb -2898053.48 2026-07-06 20:26:04 55 prot-na_5047.pdb -2895740.28 2026-07-06 20:26:04 56 prot-na_1283.pdb -2893109.07 2026-07-06 20:26:04 57 prot-na_4168.pdb -2893031.2 2026-07-06 20:26:04 58 prot-na_1277.pdb -2884059.11 2026-07-06 20:26:04 59 prot-na_181.pdb -2883578.23 2026-07-06 20:26:04 60 prot-na_13054.pdb -2878989.26 2026-07-06 20:26:04 61 prot-na_111.pdb -2877333.93 2026-07-06 20:26:04 62 prot-na_18013.pdb -2875581.62 2026-07-06 20:26:04 63 prot-na_638.pdb -2874916.72 2026-07-06 20:26:04 64 prot-na_5835.pdb -2867340.41 2026-07-06 20:26:04 65 prot-na_15072.pdb -2859874.84 2026-07-06 20:26:04 66 prot-na_4191.pdb -2857062.26 2026-07-06 20:26:04 67 prot-na_8560.pdb -2855819.73 2026-07-06 20:26:04 68 prot-na_93.pdb -2852804.4 2026-07-06 20:26:04 69 prot-na_415.pdb -2852631.67 2026-07-06 20:26:04 70 prot-na_1053.pdb -2852451.58 2026-07-06 20:26:04 71 prot-na_758.pdb -2847665.07 2026-07-06 20:26:04 72 prot-na_13674.pdb -2840761.6 2026-07-06 20:26:04 73 prot-na_1659.pdb -2839710.28 2026-07-06 20:26:04 74 prot-na_12390.pdb -2837837.16 2026-07-06 20:26:04 75 prot-na_1186.pdb -2832705.05 2026-07-06 20:26:04 76 prot-na_10745.pdb -2829357.01 2026-07-06 20:26:04 77 prot-na_9009.pdb -2828669.73 2026-07-06 20:26:04 78 prot-na_1728.pdb -2827614.7 2026-07-06 20:26:04 79 prot-na_51.pdb -2826037.23 2026-07-06 20:26:04 80 prot-na_138.pdb -2822711.07 2026-07-06 20:26:04 81 prot-na_1801.pdb -2822622.12 2026-07-06 20:26:04 82 prot-na_11650.pdb -2822583.61 2026-07-06 20:26:04 83 prot-na_3730.pdb -2820862.64 2026-07-06 20:26:04 84 prot-na_1825.pdb -2818431.87 2026-07-06 20:26:04 85 prot-na_37.pdb -2811939.68 2026-07-06 20:26:04 86 prot-na_10188.pdb -2807939.98 2026-07-06 20:26:04 87 prot-na_5931.pdb -2801751.45 2026-07-06 20:26:04 88 prot-na_3799.pdb -2797599.86 2026-07-06 20:26:04 89 prot-na_14229.pdb -2796859.96 2026-07-06 20:26:04 90 prot-na_1699.pdb -2795184.7 2026-07-06 20:26:04 91 prot-na_3447.pdb -2787454.57 2026-07-06 20:26:04 92 prot-na_82.pdb -2782313.91 2026-07-06 20:26:04 93 prot-na_3091.pdb -2769112.05 2026-07-06 20:26:04 94 prot-na_10633.pdb -2764007.46 2026-07-06 20:26:04 95 prot-na_7627.pdb -2763679.56 2026-07-06 20:26:04 96 prot-na_10116.pdb -2763449.22 2026-07-06 20:26:04 97 prot-na_8469.pdb -2762863.91 2026-07-06 20:26:04 98 prot-na_7312.pdb -2755460.65 2026-07-06 20:26:04 99 prot-na_7104.pdb -2754301.81 2026-07-06 20:26:04 100 prot-na_9029.pdb -2753468.4 2026-07-06 20:26:04 Chains: B 2026-07-06 20:26:14 100 best scored structures 2026-07-06 20:26:14 GRAMM analysis selected for further analysis: prot-na_15 2026-07-06 20:26:14 Cluster #1 with 10 structures 2026-07-06 20:26:14 1 prot-na_283.pdb -4057166.25 2026-07-06 20:26:14 2 prot-na_8124.pdb -3836863.69 2026-07-06 20:26:14 3 prot-na_981.pdb -3768718.81 2026-07-06 20:26:14 4 prot-na_2374.pdb -3667983.6 2026-07-06 20:26:14 5 prot-na_2486.pdb -3636341.47 2026-07-06 20:26:14 6 prot-na_348.pdb -3594046.46 2026-07-06 20:26:14 7 prot-na_19632.pdb -3447208.24 2026-07-06 20:26:14 8 prot-na_9982.pdb -3314711.25 2026-07-06 20:26:14 9 prot-na_12781.pdb -3197441.74 2026-07-06 20:26:14 10 prot-na_7772.pdb -2978206.35 2026-07-06 20:26:14 Cluster #2 with 5 structures 2026-07-06 20:26:14 1 prot-na_136.pdb -3413377.54 2026-07-06 20:26:14 2 prot-na_16223.pdb -3015516.88 2026-07-06 20:26:14 3 prot-na_9088.pdb -2898053.48 2026-07-06 20:26:14 4 prot-na_1801.pdb -2822622.12 2026-07-06 20:26:14 5 prot-na_11650.pdb -2822583.61 2026-07-06 20:26:14 Sent to refinement: clusters_found|prot-na_283.pdb|prot-na_136.pdb 2026-07-06 20:26:14 Sent to refinement: clusters_found|prot-na_283.pdb|prot-na_136.pdb 2026-07-06 20:26:14 DARS clustering end 2026-07-06 20:26:14 MC (refinement) init 2026-07-06 20:26:14 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/ 2026-07-06 20:26:14 Refinement of #1 /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_283.pdb 2026-07-06 20:26:14 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb 2026-07-06 20:27:53 Refinement of #2 /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_136.pdb 2026-07-06 20:27:53 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb 2026-07-06 20:29:27 start - parameters: File name /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue A1 in the chain B has not P atom 0 - -1920178.14 -1731681.16 -1488496.98 1300000.00 1 R -1786588.27 -1656952.44 -1429635.82 1300000.00 T= 14985.295 K progress 0.1 2 R -2015369.64 -1552258.10 -1363111.53 900000.00 T= 14955.885 K progress 0.2 3 R -1809306.72 -1400872.23 -1208434.49 800000.00 T= 14941.18 K progress 0.3 4 R -1796770.74 -1393459.39 -1203311.35 800000.00 T= 14852.95 K progress 0.4 5 R -1604397.57 -1363529.42 -1140868.15 900000.00 T= 14823.54 K progress 0.5 6 R -1463038.21 -1268267.78 -1094770.43 900000.00 T= 14808.835 K progress 0.6 7 T -1631723.90 -1257307.07 -1074416.84 700000.00 T= 14794.13 K progress 0.7 8 T -1765979.58 -1231704.16 -1034275.42 500000.00 T= 14750.015 K progress 0.8 9 R -1892832.54 -1236904.32 -1055928.22 400000.00 T= 14735.31 K progress 0.9 10 T -1800297.90 -1171178.38 -1029119.52 400000.00 T= 14705.9 K progress 1.0 11 R -1948768.79 -1258063.77 -1090705.02 400000.00 T= 14691.195 K progress 1.1 12 R -1842633.54 -1356230.70 -1186402.84 700000.00 T= 14676.49 K progress 1.2 13 R -1895669.93 -1436699.97 -1258969.96 800000.00 T= 14661.785 K progress 1.3 14 T -1986582.99 -1526792.06 -1359790.93 900000.00 T= 14647.08 K progress 1.4 15 R -2040032.37 -1558635.28 -1381397.09 900000.00 T= 14602.965 K progress 1.5 16 T -1932272.83 -1512532.32 -1319740.51 900000.00 T= 14588.26 K progress 1.6 17 T -2044924.33 -1556771.42 -1388152.91 900000.00 T= 14544.145 K progress 1.7 18 R -1968525.82 -1484239.04 -1284286.78 800000.00 T= 14529.44 K progress 1.8 19 T -1706294.24 -1383126.09 -1223168.15 900000.00 T= 14514.735 K progress 1.9 20 T -1714638.72 -1404491.77 -1210146.95 900000.00 T= 14500.03 K progress 2.0 21 T -2049078.46 -1398194.42 -1250884.04 600000.00 T= 14470.62 K progress 2.1 22 T -2249387.45 -1400894.78 -1248492.67 400000.00 T= 14455.915 K progress 2.2 23 T -2163756.93 -1474695.53 -1289061.40 600000.00 T= 14441.21 K progress 2.3 24 R -2412326.99 -1595881.55 -1416445.44 600000.00 T= 14426.505 K progress 2.4 25 R -2359370.98 -1570617.21 -1388753.77 600000.00 T= 14367.685 K progress 2.5 26 R -2455164.33 -1615252.85 -1439911.48 600000.00 T= 14352.98 K progress 2.6 27 R -2461486.54 -1615609.42 -1445877.12 600000.00 T= 14338.275 K progress 2.7 28 R -2451200.60 -1558309.58 -1392891.03 500000.00 T= 14323.57 K progress 2.8 29 R -2475083.79 -1626196.42 -1448887.37 600000.00 T= 14176.52 K progress 2.9 30 R -2476056.90 -1631974.51 -1444082.39 600000.00 T= 14161.815 K progress 3.0 31 R -2447411.84 -1612424.14 -1434987.70 600000.00 T= 14147.11 K progress 3.1 32 R -2275009.11 -1689381.63 -1485627.48 900000.00 T= 14117.7 K progress 3.2 33 T -2027867.79 -1602078.17 -1425789.63 1000000.00 T= 14102.995 K progress 3.3 34 T -2085729.16 -1634447.29 -1451281.87 1000000.00 T= 14058.88 K progress 3.4 35 R -2330147.10 -1530807.00 -1399340.10 600000.00 T= 14044.175 K progress 3.5 36 T -2409831.46 -1602651.80 -1407179.66 600000.00 T= 13955.945 K progress 3.6 37 R -2293715.65 -1532770.62 -1360945.03 600000.00 T= 13867.715 K progress 3.7 38 R -2379061.28 -1618280.01 -1460781.27 700000.00 T= 13808.895 K progress 3.8 39 R -2398299.30 -1625832.22 -1472467.08 700000.00 T= 13779.485 K progress 3.9 40 R -2002635.49 -1681924.58 -1520710.91 1200000.00 T= 13750.075 K progress 4.0 41 R -2131676.21 -1783030.39 -1548645.82 1200000.00 T= 13720.665 K progress 4.1 42 R -2182042.07 -1739843.81 -1542198.26 1100000.00 T= 13691.255 K progress 4.2 43 T -2296038.49 -1635921.43 -1460117.06 800000.00 T= 13661.845 K progress 4.3 44 T -2341417.96 -1799495.56 -1541922.40 1000000.00 T= 13632.435 K progress 4.4 45 R -2409505.23 -1824466.01 -1585039.23 1000000.00 T= 13617.73 K progress 4.5 46 R -2298507.41 -1776902.31 -1521605.10 1000000.00 T= 13603.025 K progress 4.6 47 T -2513091.90 -1782987.68 -1530104.22 800000.00 T= 13588.32 K progress 4.7 48 R -2581774.16 -1825099.73 -1556674.42 800000.00 T= 13573.615 K progress 4.8 49 R -2557569.61 -1804977.57 -1552592.04 800000.00 T= 13544.205 K progress 4.9 50 R -2456939.90 -1815648.54 -1541291.35 900000.00 T= 13411.86 K progress 5.0 51 R -2505877.91 -1840317.93 -1565559.98 900000.00 T= 13308.925 K progress 5.1 52 T -2424138.02 -1726824.13 -1497313.90 800000.00 T= 13294.22 K progress 5.2 53 T -2627833.98 -1843410.18 -1584423.81 800000.00 T= 13264.81 K progress 5.3 54 R -2429656.78 -1774009.01 -1555647.77 900000.00 T= 13250.105 K progress 5.4 55 R -2471907.74 -1899775.78 -1572131.96 1000000.00 T= 13220.695 K progress 5.5 56 R -2459638.28 -1791760.36 -1567877.92 900000.00 T= 13191.285 K progress 5.6 57 T -2612655.19 -1834180.25 -1578474.94 800000.00 T= 13147.17 K progress 5.7 58 T -2577323.27 -1856534.00 -1620789.27 900000.00 T= 13088.35 K progress 5.8 59 R -2564953.16 -1851436.71 -1613516.45 900000.00 T= 13058.94 K progress 5.9 60 R -2496181.70 -1747559.36 -1548622.34 800000.00 T= 12970.71 K progress 6.0 61 R -2598850.22 -1756103.79 -1542746.42 700000.00 T= 12911.89 K progress 6.1 62 R -2528391.28 -1711582.23 -1516809.05 700000.00 T= 12882.48 K progress 6.2 63 R -2419864.50 -1610281.52 -1409582.98 600000.00 T= 12867.775 K progress 6.3 64 R -2408680.48 -1598674.48 -1410006.00 600000.00 T= 12838.365 K progress 6.4 65 T -2187983.42 -1667018.35 -1420965.07 900000.00 T= 12823.66 K progress 6.5 66 R -2399948.41 -1709556.81 -1490391.61 800000.00 T= 12794.25 K progress 6.6 67 T -2314226.60 -1730149.78 -1484076.82 900000.00 T= 12764.84 K progress 6.7 68 R -2348033.81 -1749109.40 -1498924.41 900000.00 T= 12706.02 K progress 6.8 69 R -2278674.20 -1720971.44 -1457702.76 900000.00 T= 12676.61 K progress 6.9 70 R -2342599.43 -1747645.42 -1494954.01 900000.00 T= 12544.265 K progress 7.0 71 R -2351099.84 -1795295.17 -1555804.66 1000000.00 T= 12529.56 K progress 7.1 72 T -2368161.35 -1743450.33 -1524711.03 900000.00 T= 12470.74 K progress 7.2 73 R -2527038.50 -1822401.55 -1604636.94 900000.00 T= 12441.33 K progress 7.3 74 R -2682955.68 -1885133.50 -1597822.18 800000.00 T= 12382.51 K progress 7.4 75 R -2833581.02 -1892976.16 -1640604.86 700000.00 T= 12367.805 K progress 7.5 76 T -2854003.82 -1873800.84 -1580202.98 600000.00 T= 12191.345 K progress 7.6 77 T -2879970.68 -1879651.39 -1600319.29 600000.00 T= 11985.475 K progress 7.7 78 R -2838774.45 -1782802.60 -1555971.86 500000.00 T= 11867.835 K progress 7.8 79 T -2959003.85 -1855729.17 -1603274.68 500000.00 T= 11853.13 K progress 7.9 80 R -2892381.16 -1874646.68 -1617734.47 600000.00 T= 11838.425 K progress 8.0 81 R -2934647.94 -1835698.44 -1598949.51 500000.00 T= 11809.015 K progress 8.1 82 T -2714817.50 -1772075.46 -1542742.04 600000.00 T= 11647.26 K progress 8.2 83 R -2721091.04 -1775059.21 -1546031.83 600000.00 T= 11573.735 K progress 8.3 84 R -2578679.56 -1686360.22 -1492319.34 600000.00 T= 11411.98 K progress 8.4 85 R -2731142.36 -1781005.47 -1550136.89 600000.00 T= 11367.865 K progress 8.5 86 R -2665890.05 -1797927.51 -1567962.53 700000.00 T= 11279.635 K progress 8.6 87 T -2705320.04 -1878052.39 -1627267.64 800000.00 T= 11117.88 K progress 8.7 88 T -2690750.95 -1809801.89 -1580949.06 700000.00 T= 11088.47 K progress 8.8 89 T -2522616.53 -1846795.77 -1575820.76 900000.00 T= 10882.6 K progress 8.9 90 R -2422088.95 -1717381.21 -1504707.74 800000.00 T= 10867.895 K progress 9.0 91 R -2371225.02 -1764548.04 -1506676.98 900000.00 T= 10853.19 K progress 9.1 92 T -2421520.99 -1736423.98 -1485097.02 800000.00 T= 10838.485 K progress 9.2 93 R -2615680.67 -1763563.10 -1552117.57 700000.00 T= 10794.37 K progress 9.3 94 T -2615331.48 -1769072.32 -1546259.16 700000.00 T= 10720.845 K progress 9.4 95 T -2649202.58 -1787411.86 -1561790.72 700000.00 T= 10706.14 K progress 9.5 96 T -2649751.74 -1823485.53 -1626266.21 800000.00 T= 10662.025 K progress 9.6 97 R -2668558.02 -1838602.37 -1629955.65 800000.00 T= 10559.09 K progress 9.7 98 R -2718559.08 -1878840.80 -1639718.28 800000.00 T= 10500.27 K progress 9.8 99 T -2861356.07 -1853934.58 -1607421.49 600000.00 T= 10441.45 K progress 9.9 100 R -2854010.92 -1849767.96 -1604242.96 600000.00 T= 10397.335 K progress 10.0 101 R -2847023.10 -1842145.49 -1604877.62 600000.00 T= 10294.4 K progress 10.1 102 R -2772393.04 -1858598.73 -1613794.31 700000.00 T= 10250.285 K progress 10.2 103 T -2696207.59 -1925875.14 -1670332.45 900000.00 T= 10235.58 K progress 10.3 104 R -2566589.70 -1927585.15 -1639004.55 1000000.00 T= 10103.235 K progress 10.4 105 T -2651615.44 -1893175.48 -1658439.96 900000.00 T= 10073.825 K progress 10.5 106 R -2579275.38 -1793890.75 -1585384.63 800000.00 T= 9897.365 K progress 10.6 107 R -2624589.02 -1741667.61 -1582921.41 700000.00 T= 9823.84 K progress 10.7 108 T -2527295.43 -1783195.36 -1544100.06 800000.00 T= 9779.725 K progress 10.8 109 T -2306049.77 -1796603.42 -1609446.34 1100000.00 T= 9765.02 K progress 10.9 110 R -2305750.34 -1726771.82 -1478978.51 900000.00 T= 9706.2 K progress 11.0 111 R -2370544.33 -1664923.24 -1405621.09 700000.00 T= 9691.495 K progress 11.1 112 R -2535179.29 -1699028.60 -1436150.70 600000.00 T= 9632.675 K progress 11.2 113 R -2534526.87 -1688724.14 -1445802.73 600000.00 T= 9617.97 K progress 11.3 114 R -2572047.11 -1702611.77 -1469435.34 600000.00 T= 9573.855 K progress 11.4 115 R -2575507.04 -1708889.93 -1466617.11 600000.00 T= 9529.74 K progress 11.5 116 R -2572047.11 -1702611.77 -1469435.34 600000.00 T= 9515.035 K progress 11.6 117 R -2566086.15 -1698843.38 -1467242.77 600000.00 T= 9397.395 K progress 11.7 118 T -2578867.78 -1738222.18 -1440645.60 600000.00 T= 9294.46 K progress 11.8 119 R -2554584.39 -1719550.65 -1435033.74 600000.00 T= 9147.41 K progress 11.9 120 R -2554584.39 -1719550.65 -1435033.74 600000.00 T= 9103.295 K progress 12.0 121 T -2557504.59 -1718145.04 -1439359.55 600000.00 T= 9015.065 K progress 12.1 122 R -2451918.90 -1706181.02 -1445737.88 700000.00 T= 9000.36 K progress 12.2 123 R -2449140.01 -1705480.32 -1443659.69 700000.00 T= 8956.245 K progress 12.3 124 R -2439565.12 -1700369.88 -1439195.25 700000.00 T= 8926.835 K progress 12.4 125 R -2715404.46 -1741370.42 -1474034.04 500000.00 T= 8868.015 K progress 12.5 126 R -2706185.88 -1742638.62 -1463547.26 500000.00 T= 8691.555 K progress 12.6 127 R -2721930.62 -1739451.64 -1482478.98 500000.00 T= 8500.39 K progress 12.7 128 R -2721930.62 -1739451.64 -1482478.98 500000.00 T= 8220.995 K progress 12.8 129 R -2720766.55 -1748415.94 -1472350.62 500000.00 T= 8118.06 K progress 12.9 130 R -2688573.44 -1729550.30 -1459023.14 500000.00 T= 7897.485 K progress 13.0 131 R -2701783.12 -1746115.03 -1455668.08 500000.00 T= 7882.78 K progress 13.1 132 R -2699903.45 -1737819.55 -1462083.90 500000.00 T= 7853.37 K progress 13.2 133 T -2696580.15 -1743256.87 -1453323.28 500000.00 T= 7838.665 K progress 13.3 134 R -2688732.33 -1733672.49 -1455059.84 500000.00 T= 7573.975 K progress 13.4 135 R -2696128.67 -1738008.83 -1458119.84 500000.00 T= 7559.27 K progress 13.5 136 R -2693450.81 -1738900.92 -1454549.88 500000.00 T= 7397.515 K progress 13.6 137 R -2705202.29 -1743966.53 -1461235.76 500000.00 T= 7132.825 K progress 13.7 138 R -2701942.30 -1744375.72 -1457566.58 500000.00 T= 6912.25 K progress 13.8 139 T -2602070.42 -1747519.09 -1454551.33 600000.00 T= 6750.495 K progress 13.9 140 R -2599229.82 -1741538.80 -1457691.02 600000.00 T= 6618.15 K progress 14.0 141 R -2599897.90 -1740645.46 -1459252.43 600000.00 T= 6309.345 K progress 14.1 142 R -2576741.40 -1737125.81 -1439615.59 600000.00 T= 6177.0 K progress 14.2 143 R -2587744.03 -1743447.09 -1444296.94 600000.00 T= 6074.065 K progress 14.3 144 R -2572033.60 -1771375.48 -1500658.12 700000.00 T= 5838.785 K progress 14.4 145 R -2561439.14 -1727204.11 -1434235.03 600000.00 T= 5809.375 K progress 14.5 146 R -2592208.23 -1745965.64 -1446242.59 600000.00 T= 5632.915 K progress 14.6 147 R -2602247.88 -1751346.18 -1450901.70 600000.00 T= 5030.01 K progress 14.7 148 R -2578028.18 -1742377.39 -1435650.79 600000.00 T= 4897.665 K progress 14.8 149 R -2596937.94 -1750524.39 -1446413.56 600000.00 T= 4809.435 K progress 14.9 150 R -2597411.87 -1747143.69 -1450268.18 600000.00 T= 4780.025 K progress 15.0 151 R -2603079.78 -1750351.88 -1452727.90 600000.00 T= 2986.015 K progress 15.1 152 R -2608240.92 -1755830.58 -1452410.35 600000.00 T= 2927.195 K progress 15.2 153 R -2627229.49 -1749087.25 -1478142.24 600000.00 T= 2662.505 K progress 15.3 154 R -2629417.25 -1748327.06 -1481090.19 600000.00 T= 2544.865 K progress 15.4 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/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue A1 in the chain B has not P atom 0 - -1843653.96 -1410321.84 -1233332.11 800000.00 1 R -1784524.62 -1520112.49 -1364412.13 1100000.00 T= 14970.59 K progress 0.1 2 R -1816034.30 -1550169.91 -1365864.39 1100000.00 T= 14882.36 K progress 0.2 3 R -1779762.99 -1536812.03 -1342950.96 1100000.00 T= 14867.655 K progress 0.3 4 T -1661644.23 -1431053.34 -1230590.89 1000000.00 T= 14794.13 K progress 0.4 5 R -1633523.29 -1416052.94 -1217470.35 1000000.00 T= 14779.425 K progress 0.5 6 T -1464962.19 -1357554.81 -1207407.38 1100000.00 T= 14764.72 K progress 0.6 7 R -1489105.27 -1373725.93 -1215379.34 1100000.00 T= 14750.015 K progress 0.7 8 T -1685284.46 -1410063.67 -1275220.79 1000000.00 T= 14735.31 K progress 0.8 9 R -1516466.67 -1382104.94 -1234361.73 1100000.00 T= 14617.67 K progress 0.9 10 T -1693271.40 -1529032.33 -1364239.07 1200000.00 T= 14602.965 K progress 1.0 11 R -1689249.97 -1526260.91 -1362989.06 1200000.00 T= 14500.03 K progress 1.1 12 R -1636087.44 -1475474.81 -1360612.63 1200000.00 T= 14441.21 K progress 1.2 13 T -1762449.92 -1301753.77 -1160696.15 700000.00 T= 14426.505 K progress 1.3 14 R -1762805.82 -1262867.58 -1099938.24 600000.00 T= 14352.98 K progress 1.4 15 T -1839634.25 -1293685.16 -1145949.09 600000.00 T= 14323.57 K progress 1.5 16 R -1856647.82 -1287315.23 -1169332.59 600000.00 T= 14308.865 K progress 1.6 17 T -1789355.01 -1313145.54 -1176209.47 700000.00 T= 14294.16 K progress 1.7 18 T -1897179.14 -1303080.28 -1194098.86 600000.00 T= 14279.455 K progress 1.8 19 T -1799902.46 -1225059.66 -1074842.80 500000.00 T= 14264.75 K progress 1.9 20 T -1343913.27 -1250815.63 -1093097.65 1000000.00 T= 14235.34 K progress 2.0 21 T -1338289.95 -1207715.15 -1030574.79 900000.00 T= 14220.635 K progress 2.1 22 R -1771635.97 -1210851.37 -1060784.60 500000.00 T= 14191.225 K progress 2.2 23 R -1908353.14 -1245133.64 -1063219.50 400000.00 T= 14147.11 K progress 2.3 24 R -1990216.98 -1301004.52 -1089212.46 400000.00 T= 14132.405 K progress 2.4 25 R -2061942.72 -1338351.19 -1123591.53 400000.00 T= 14102.995 K progress 2.5 26 R -1985511.28 -1343064.05 -1142447.23 500000.00 T= 14088.29 K progress 2.6 27 T -1862217.93 -1385955.90 -1176262.04 700000.00 T= 14029.47 K progress 2.7 28 R -1779349.49 -1285495.07 -1093854.41 600000.00 T= 14014.765 K progress 2.8 29 T -1962508.28 -1317722.87 -1144785.41 500000.00 T= 14000.06 K progress 2.9 30 R -1995712.59 -1341150.88 -1154561.71 500000.00 T= 13985.355 K progress 3.0 31 R -1920402.63 -1296336.59 -1124066.04 500000.00 T= 13955.945 K progress 3.1 32 T -1788349.41 -1340875.96 -1147473.45 700000.00 T= 13926.535 K progress 3.2 33 T -1885942.32 -1448364.56 -1237577.75 800000.00 T= 13897.125 K progress 3.3 34 T -1810856.55 -1409478.20 -1201378.35 800000.00 T= 13882.42 K progress 3.4 35 T -1863119.00 -1488595.46 -1274523.54 900000.00 T= 13838.305 K progress 3.5 36 T -1694880.31 -1395909.28 -1198971.03 900000.00 T= 13808.895 K progress 3.6 37 R -1711430.10 -1409202.25 -1202227.85 900000.00 T= 13794.19 K progress 3.7 38 T -1767570.27 -1404174.99 -1163395.28 800000.00 T= 13764.78 K progress 3.8 39 R -1760599.56 -1334772.63 -1125826.93 700000.00 T= 13750.075 K progress 3.9 40 R -1710255.71 -1302094.75 -1108160.96 700000.00 T= 13735.37 K progress 4.0 41 T -1789246.62 -1335791.55 -1153455.07 700000.00 T= 13705.96 K progress 4.1 42 R -2147008.83 -1312976.20 -1134032.63 300000.00 T= 13661.845 K progress 4.2 43 R -2058126.74 -1365416.96 -1192709.78 500000.00 T= 13529.5 K progress 4.3 44 R -2054483.90 -1311310.19 -1143173.71 400000.00 T= 13470.68 K progress 4.4 45 R -1805619.79 -1339360.27 -1166259.51 700000.00 T= 13353.04 K progress 4.5 46 R -1822370.69 -1349025.29 -1173345.40 700000.00 T= 13323.63 K progress 4.6 47 T -2151267.06 -1383351.50 -1167915.56 400000.00 T= 13308.925 K progress 4.7 48 R -1936456.89 -1310909.92 -1125546.97 500000.00 T= 13294.22 K progress 4.8 49 R -1932951.06 -1243823.49 -1089127.57 400000.00 T= 13279.515 K progress 4.9 50 R -1988616.84 -1341800.92 -1146815.92 500000.00 T= 13250.105 K progress 5.0 51 R -2053421.99 -1317411.18 -1136010.81 400000.00 T= 13235.4 K progress 5.1 52 R -2127724.61 -1364206.25 -1163518.36 400000.00 T= 13220.695 K progress 5.2 53 R -2116223.97 -1371900.60 -1144323.37 400000.00 T= 13205.99 K progress 5.3 54 R -2006819.09 -1348612.75 -1158206.33 500000.00 T= 13147.17 K progress 5.4 55 R -2038465.68 -1318448.79 -1120016.89 400000.00 T= 13103.055 K progress 5.5 56 R -1905992.58 -1242714.22 -1063278.36 400000.00 T= 13044.235 K progress 5.6 57 R -1909597.04 -1237908.88 -1071688.16 400000.00 T= 13029.53 K progress 5.7 58 R -1898915.09 -1234961.69 -1063953.41 400000.00 T= 13000.12 K progress 5.8 59 T -1925718.37 -1183797.86 -1041920.51 300000.00 T= 12970.71 K progress 5.9 60 R -1943397.90 -1205788.62 -1037609.28 300000.00 T= 12941.3 K progress 6.0 61 R -1913949.42 -1195166.25 -1018783.17 300000.00 T= 12926.595 K progress 6.1 62 T -1846707.58 -1193410.10 -1053297.48 400000.00 T= 12853.07 K progress 6.2 63 T -1577481.53 -1265308.53 -1112173.00 800000.00 T= 12838.365 K progress 6.3 64 T -1708998.21 -1125412.38 -983585.84 400000.00 T= 12823.66 K progress 6.4 65 R -1717358.35 -1116029.64 -1001328.71 400000.00 T= 12808.955 K progress 6.5 66 R -1841908.71 -1132246.94 -1009661.77 300000.00 T= 12794.25 K progress 6.6 67 R -1630719.29 -1022447.99 -908271.30 300000.00 T= 12676.61 K progress 6.7 68 R -1836701.57 -1197525.69 -1039175.88 400000.00 T= 12603.085 K progress 6.8 69 T -2083515.01 -1324406.77 -1159108.24 400000.00 T= 12588.38 K progress 6.9 70 T -1921976.00 -1247854.37 -1074121.62 400000.00 T= 12573.675 K progress 7.0 71 R -1947402.18 -1142857.79 -1004544.39 200000.00 T= 12514.855 K progress 7.1 72 R -1981071.37 -1168665.79 -1012405.58 200000.00 T= 12500.15 K progress 7.2 73 T -1783738.44 -1222733.70 -1061004.75 500000.00 T= 12441.33 K progress 7.3 74 R -2265532.93 -1434756.46 -1230776.47 400000.00 T= 12426.625 K progress 7.4 75 T -2276787.51 -1364199.71 -1212587.80 300000.00 T= 12411.92 K progress 7.5 76 R -2173718.63 -1321921.56 -1151797.08 300000.00 T= 12279.575 K progress 7.6 77 R -2269486.83 -1368959.46 -1200527.37 300000.00 T= 12191.345 K progress 7.7 78 T -2287131.52 -1456543.47 -1230588.06 400000.00 T= 12176.64 K progress 7.8 79 R -2285111.76 -1456543.47 -1228568.30 400000.00 T= 12059.0 K progress 7.9 80 R -2295863.10 -1460046.06 -1235817.04 400000.00 T= 11897.245 K progress 8.0 81 R -2236496.69 -1427851.97 -1208644.72 400000.00 T= 11735.49 K progress 8.1 82 R -2155007.99 -1379517.72 -1175490.27 400000.00 T= 11676.67 K progress 8.2 83 R -2113921.43 -1335078.52 -1178842.91 400000.00 T= 11632.555 K progress 8.3 84 T -2063397.60 -1327873.88 -1135523.72 400000.00 T= 11617.85 K progress 8.4 85 R -2085574.26 -1344667.90 -1140906.35 400000.00 T= 11544.325 K progress 8.5 86 T -1893601.11 -1323793.67 -1169807.43 600000.00 T= 11485.505 K progress 8.6 87 T -1749869.79 -1351830.72 -1198039.07 800000.00 T= 11470.8 K progress 8.7 88 R -1747861.23 -1349928.53 -1197932.70 800000.00 T= 11441.39 K progress 8.8 89 R -1990754.17 -1315140.45 -1175613.73 500000.00 T= 11411.98 K progress 8.9 90 T -1957110.92 -1243257.53 -1113853.39 400000.00 T= 11382.57 K progress 9.0 91 R -1940669.10 -1230670.65 -1109998.46 400000.00 T= 11338.455 K progress 9.1 92 R -1943333.57 -1235746.00 -1107587.57 400000.00 T= 11309.045 K progress 9.2 93 R -1951040.39 -1241227.85 -1109812.54 400000.00 T= 11250.225 K progress 9.3 94 R -1948866.80 -1235413.34 -1113453.46 400000.00 T= 11220.815 K progress 9.4 95 R -2030503.73 -1332041.31 -1198462.41 500000.00 T= 11191.405 K progress 9.5 96 R -2030416.96 -1331954.54 -1198462.41 500000.00 T= 11059.06 K progress 9.6 97 R -2142769.92 -1333697.18 -1209072.74 400000.00 T= 10956.125 K progress 9.7 98 R -1909503.11 -1324375.91 -1185127.20 600000.00 T= 10412.04 K progress 9.8 99 R -1884255.74 -1312161.26 -1172094.48 600000.00 T= 10382.63 K progress 9.9 100 R -1783807.40 -1263151.24 -1120656.16 600000.00 T= 10309.105 K progress 10.0 101 T -1783783.04 -1329185.15 -1154597.89 700000.00 T= 10279.695 K progress 10.1 102 R -1963627.42 -1367631.67 -1195995.75 600000.00 T= 10250.285 K progress 10.2 103 R -1958598.20 -1365515.59 -1193082.61 600000.00 T= 10220.875 K progress 10.3 104 R -2319500.39 -1391518.01 -1227982.38 300000.00 T= 10191.465 K progress 10.4 105 R -2319500.39 -1391518.01 -1227982.38 300000.00 T= 10147.35 K progress 10.5 106 R -2303760.98 -1376957.78 -1226803.20 300000.00 T= 10073.825 K progress 10.6 107 R -2313323.65 -1381987.08 -1231336.57 300000.00 T= 9985.595 K progress 10.7 108 R -2326186.35 -1393064.58 -1233121.77 300000.00 T= 9912.07 K progress 10.8 109 R -1818532.48 -1293766.02 -1124766.46 600000.00 T= 9809.135 K progress 10.9 110 T -1995476.04 -1372498.45 -1222977.59 600000.00 T= 9794.43 K progress 11.0 111 R -1979286.37 -1359035.98 -1220250.39 600000.00 T= 9779.725 K progress 11.1 112 R -2076206.78 -1407211.96 -1268994.82 600000.00 T= 9765.02 K progress 11.2 113 R -2127410.05 -1440475.90 -1286934.14 600000.00 T= 9588.56 K progress 11.3 114 R -1993952.80 -1368263.11 -1225689.69 600000.00 T= 9559.15 K progress 11.4 115 R -2102643.18 -1423174.73 -1279468.44 600000.00 T= 9544.445 K progress 11.5 116 R -2102342.15 -1420985.08 -1281357.07 600000.00 T= 9485.625 K progress 11.6 117 T -1909842.07 -1454664.31 -1255177.76 800000.00 T= 9412.1 K progress 11.7 118 T -1825996.25 -1334742.24 -1191254.01 700000.00 T= 9382.69 K progress 11.8 119 T -2249086.93 -1531221.51 -1317865.42 600000.00 T= 9367.985 K progress 11.9 120 R -2228959.62 -1523781.29 -1305178.33 600000.00 T= 9353.28 K progress 12.0 121 R -2230223.17 -1523094.17 -1307129.00 600000.00 T= 9206.23 K progress 12.1 122 R -2219392.39 -1504720.99 -1314671.40 600000.00 T= 9088.59 K progress 12.2 123 R -2240215.60 -1531600.07 -1308615.53 600000.00 T= 8926.835 K progress 12.3 124 R -2239591.53 -1530976.00 -1308615.53 600000.00 T= 8676.85 K progress 12.4 125 R -1817307.28 -1501360.57 -1315946.71 1000000.00 T= 8618.03 K progress 12.5 126 T -2063247.16 -1408413.10 -1254834.05 600000.00 T= 8529.8 K progress 12.6 127 R -2131672.08 -1391077.95 -1240594.14 500000.00 T= 8412.16 K progress 12.7 128 R -2143150.49 -1356802.88 -1186347.61 400000.00 T= 8309.225 K progress 12.8 129 R -2144478.17 -1350138.28 -1194339.90 400000.00 T= 8147.47 K progress 12.9 130 R -2136325.91 -1393008.45 -1243317.46 500000.00 T= 8103.355 K progress 13.0 131 R -2145867.73 -1357996.84 -1187870.89 400000.00 T= 8059.24 K progress 13.1 132 R -2050278.36 -1310650.52 -1139627.84 400000.00 T= 8044.535 K progress 13.2 133 R -2118722.19 -1353355.52 -1165366.67 400000.00 T= 7779.845 K progress 13.3 134 R -2119462.71 -1354323.19 -1165139.52 400000.00 T= 7676.91 K progress 13.4 135 R -2140961.68 -1348625.14 -1192336.55 400000.00 T= 7471.04 K progress 13.5 136 R -2095718.49 -1372476.17 -1223242.32 500000.00 T= 7426.925 K progress 13.6 137 R -1956915.06 -1210442.03 -1046473.03 300000.00 T= 7412.22 K progress 13.7 138 R -1937487.82 -1194323.65 -1043164.17 300000.00 T= 7353.4 K progress 13.8 139 R -1913962.39 -1185058.84 -1028903.55 300000.00 T= 7338.695 K progress 13.9 140 T -2211618.78 -1343664.75 -1167954.03 300000.00 T= 7309.285 K progress 14.0 141 R -2199487.23 -1338392.92 -1161094.31 300000.00 T= 6618.15 K progress 14.1 142 R -2173918.57 -1318727.06 -1155191.51 300000.00 T= 6397.575 K progress 14.2 143 R -2142752.13 -1354698.68 -1188053.46 400000.00 T= 5971.13 K progress 14.3 144 T -2161940.40 -1345669.82 -1216270.57 400000.00 T= 5927.015 K progress 14.4 145 R -2154180.45 -1340527.83 -1213652.62 400000.00 T= 5912.31 K progress 14.5 146 T -2089584.30 -1361114.65 -1228469.65 500000.00 T= 5765.26 K progress 14.6 147 R -2054625.21 -1350174.95 -1204450.26 500000.00 T= 5721.145 K progress 14.7 148 R -2148807.61 -1334536.44 -1214271.16 400000.00 T= 5691.735 K progress 14.8 149 R -2282459.03 -1364815.14 -1217643.90 300000.00 T= 5662.325 K progress 14.9 150 R -2279783.84 -1363195.44 -1216588.39 300000.00 T= 5603.505 K progress 15.0 151 R -2274126.34 -1357537.95 -1216588.39 300000.00 T= 5441.75 K progress 15.1 152 R -2275692.61 -1358974.26 -1216718.35 300000.00 T= 5191.765 K progress 15.2 153 R -2279783.84 -1363195.44 -1216588.39 300000.00 T= 3809.495 K progress 15.3 154 R -2274126.34 -1357537.95 -1216588.39 300000.00 T= 2941.9 K progress 15.4 155 R -2282459.03 -1364815.14 -1217643.90 300000.00 T= 2736.03 K progress 15.5 156 R -2276922.71 -1360599.22 -1216323.49 300000.00 T= 2015.485 K progress 15.6 157 R -2278948.31 -1362359.91 -1216588.39 300000.00 T= 942.02 K progress 15.7 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Mon Jul 6 20:26:14 2026 ['prot-na_283.pdb', 'prot-na_136.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_283.pdb dir: /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/ file: prot-na_283.pdb find `pwd` -iname prot-na_283.pdb copy /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_15/prot-na_283.pdb to /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_283/prot-na_283.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_136.pdb dir: /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/ file: prot-na_136.pdb find `pwd` -iname prot-na_136.pdb copy /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2/prot-na_15/prot-na_136.pdb to /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb run_mc::OK! = stderr empty 2026-07-06 20:29:27 npdock::MC (refinement) end 2026-07-06 20:29:27 npdock::OK 2026-07-06 20:29:27 Set finished status of 61158ceb-9ffa-4be5-8bbc-346872939ba2