2026-05-24 15:50:03 NPdock start 2026-05-24 15:50:03 ver: server 2026-05-24 15:50:03 mode: 11111 2026-05-24 15:50:03 is RNA? 1 2026-05-24 15:50:03 Interface: prot: '' na: '' 2026-05-24 15:50:03 Curr dir:/home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/ 2026-05-24 15:50:03 GRAMM in progress... 2026-05-24 15:50:03 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-05-24 16:24:24 GRAMM done 2026-05-24 16:24:24 DARS scoring in progress... 2026-05-24 16:24:24 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-05-24 16:24:24 DARS start [DARS_potential_v3_scoring.py] 2026-05-24 16:24:24 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-05-24 16:24:24 1/20000 na-prot_1000.pdb -1455905.06 2026-05-24 16:24:31 100/20000 na-prot_94.pdb -1872682.34 2026-05-24 16:24:37 200/20000 na-prot_194.pdb -1535305.98 2026-05-24 16:24:44 300/20000 na-prot_294.pdb -1178952.28 2026-05-24 16:24:50 400/20000 na-prot_394.pdb -1129781.31 2026-05-24 16:24:56 500/20000 na-prot_494.pdb -1255623.55 2026-05-24 16:25:02 600/20000 na-prot_594.pdb -1137679.78 2026-05-24 16:25:08 700/20000 na-prot_694.pdb -2034067.49 2026-05-24 16:25:14 800/20000 na-prot_794.pdb -1208735.05 2026-05-24 16:25:19 900/20000 na-prot_894.pdb -1793239.54 2026-05-24 16:25:25 1000/20000 na-prot_994.pdb -1116715.33 2026-05-24 16:25:31 1100/20000 na-prot_1100.pdb -2201820.34 2026-05-24 16:25:37 1200/20000 na-prot_1200.pdb -1810221.88 2026-05-24 16:25:43 1300/20000 na-prot_1300.pdb -1846145.89 2026-05-24 16:25:48 1400/20000 na-prot_1400.pdb -1404971.20 2026-05-24 16:25:54 1500/20000 na-prot_1500.pdb -1304176.04 2026-05-24 16:26:00 1600/20000 na-prot_1600.pdb -1228871.83 2026-05-24 16:26:06 1700/20000 na-prot_1700.pdb -1219521.07 2026-05-24 16:26:12 1800/20000 na-prot_1800.pdb -2351408.15 2026-05-24 16:26:17 1900/20000 na-prot_1900.pdb -613698.95 2026-05-24 16:26:23 2000/20000 na-prot_2000.pdb -961170.32 2026-05-24 16:26:29 2100/20000 na-prot_2100.pdb -1628341.55 2026-05-24 16:26:35 2200/20000 na-prot_2200.pdb -1706987.32 2026-05-24 16:26:41 2300/20000 na-prot_2300.pdb -766905.08 2026-05-24 16:26:46 2400/20000 na-prot_2400.pdb -2414320.29 2026-05-24 16:26:52 2500/20000 na-prot_2500.pdb -3096978.19 2026-05-24 16:26:58 2600/20000 na-prot_2600.pdb -1090053.73 2026-05-24 16:27:04 2700/20000 na-prot_2700.pdb -1520397.24 2026-05-24 16:27:10 2800/20000 na-prot_2800.pdb -1103354.75 2026-05-24 16:27:16 2900/20000 na-prot_2900.pdb -825846.90 2026-05-24 16:27:21 3000/20000 na-prot_3000.pdb -1533488.09 2026-05-24 16:27:27 3100/20000 na-prot_3100.pdb -1388190.96 2026-05-24 16:27:33 3200/20000 na-prot_3200.pdb -1699432.51 2026-05-24 16:27:39 3300/20000 na-prot_3300.pdb -1577242.87 2026-05-24 16:27:45 3400/20000 na-prot_3400.pdb -1135479.76 2026-05-24 16:27:51 3500/20000 na-prot_3500.pdb -1602036.78 2026-05-24 16:27:57 3600/20000 na-prot_3600.pdb -1616024.36 2026-05-24 16:28:02 3700/20000 na-prot_3700.pdb -836715.75 2026-05-24 16:28:08 3800/20000 na-prot_3800.pdb -942699.73 2026-05-24 16:28:14 3900/20000 na-prot_3900.pdb -1303965.78 2026-05-24 16:28:20 4000/20000 na-prot_4000.pdb -926691.73 2026-05-24 16:28:26 4100/20000 na-prot_4100.pdb -887284.38 2026-05-24 16:28:32 4200/20000 na-prot_4200.pdb -1328839.49 2026-05-24 16:28:38 4300/20000 na-prot_4300.pdb -590268.86 2026-05-24 16:28:43 4400/20000 na-prot_4400.pdb -751332.20 2026-05-24 16:28:49 4500/20000 na-prot_4500.pdb -1544592.73 2026-05-24 16:28:55 4600/20000 na-prot_4600.pdb -551155.57 2026-05-24 16:29:01 4700/20000 na-prot_4700.pdb -440763.02 2026-05-24 16:29:07 4800/20000 na-prot_4800.pdb -628087.84 2026-05-24 16:29:13 4900/20000 na-prot_4900.pdb -1895559.33 2026-05-24 16:29:19 5000/20000 na-prot_5000.pdb -1157298.48 2026-05-24 16:29:25 5100/20000 na-prot_5100.pdb -1241298.13 2026-05-24 16:29:31 5200/20000 na-prot_5200.pdb -1379394.85 2026-05-24 16:29:37 5300/20000 na-prot_5300.pdb -1775525.15 2026-05-24 16:29:43 5400/20000 na-prot_5400.pdb -1683025.97 2026-05-24 16:29:48 5500/20000 na-prot_5500.pdb -981438.50 2026-05-24 16:29:54 5600/20000 na-prot_5600.pdb -1375254.89 2026-05-24 16:30:00 5700/20000 na-prot_5700.pdb -1179849.33 2026-05-24 16:30:06 5800/20000 na-prot_5800.pdb -787334.15 2026-05-24 16:30:12 5900/20000 na-prot_5900.pdb -766602.23 2026-05-24 16:30:18 6000/20000 na-prot_6000.pdb -1363359.64 2026-05-24 16:30:24 6100/20000 na-prot_6100.pdb -975702.24 2026-05-24 16:30:30 6200/20000 na-prot_6200.pdb -1702367.12 2026-05-24 16:30:36 6300/20000 na-prot_6300.pdb -1943943.29 2026-05-24 16:30:42 6400/20000 na-prot_6400.pdb -1578424.66 2026-05-24 16:30:48 6500/20000 na-prot_6500.pdb -1719635.76 2026-05-24 16:30:54 6600/20000 na-prot_6600.pdb -594647.45 2026-05-24 16:30:59 6700/20000 na-prot_6700.pdb -1858005.59 2026-05-24 16:31:06 6800/20000 na-prot_6800.pdb -1535930.49 2026-05-24 16:31:11 6900/20000 na-prot_6900.pdb -1295210.43 2026-05-24 16:31:17 7000/20000 na-prot_7000.pdb -1133220.26 2026-05-24 16:31:23 7100/20000 na-prot_7100.pdb -1988862.01 2026-05-24 16:31:29 7200/20000 na-prot_7200.pdb -948677.50 2026-05-24 16:31:35 7300/20000 na-prot_7300.pdb -1244609.85 2026-05-24 16:31:41 7400/20000 na-prot_7400.pdb -957835.54 2026-05-24 16:31:47 7500/20000 na-prot_7500.pdb -2404481.22 2026-05-24 16:31:53 7600/20000 na-prot_7600.pdb -1308588.05 2026-05-24 16:31:59 7700/20000 na-prot_7700.pdb -850492.29 2026-05-24 16:32:05 7800/20000 na-prot_7800.pdb -1687361.33 2026-05-24 16:32:11 7900/20000 na-prot_7900.pdb -528800.35 2026-05-24 16:32:17 8000/20000 na-prot_8000.pdb -510706.64 2026-05-24 16:32:23 8100/20000 na-prot_8100.pdb -535740.77 2026-05-24 16:32:29 8200/20000 na-prot_8200.pdb -1459805.64 2026-05-24 16:32:35 8300/20000 na-prot_8300.pdb -731536.91 2026-05-24 16:32:41 8400/20000 na-prot_8400.pdb -1980755.10 2026-05-24 16:32:47 8500/20000 na-prot_8500.pdb -1075099.11 2026-05-24 16:32:52 8600/20000 na-prot_8600.pdb -724437.43 2026-05-24 16:32:58 8700/20000 na-prot_8700.pdb -1566614.15 2026-05-24 16:33:04 8800/20000 na-prot_8800.pdb -1296776.46 2026-05-24 16:33:10 8900/20000 na-prot_8900.pdb -1618293.42 2026-05-24 16:33:16 9000/20000 na-prot_9000.pdb -1297609.72 2026-05-24 16:33:22 9100/20000 na-prot_9100.pdb -724165.56 2026-05-24 16:33:28 9200/20000 na-prot_9200.pdb -1512551.69 2026-05-24 16:33:34 9300/20000 na-prot_9300.pdb -1273126.78 2026-05-24 16:33:40 9400/20000 na-prot_9400.pdb -799163.05 2026-05-24 16:33:47 9500/20000 na-prot_9500.pdb -1429240.43 2026-05-24 16:33:54 9600/20000 na-prot_9600.pdb -690527.72 2026-05-24 16:34:02 9700/20000 na-prot_9700.pdb -1278916.02 2026-05-24 16:34:09 9800/20000 na-prot_9800.pdb -708797.49 2026-05-24 16:34:15 9900/20000 na-prot_9900.pdb -1364595.16 2026-05-24 16:34:21 10000/20000 na-prot_10000.pdb -1760294.63 2026-05-24 16:34:28 10100/20000 na-prot_10100.pdb -1135533.86 2026-05-24 16:34:34 10200/20000 na-prot_10200.pdb -1301910.08 2026-05-24 16:34:40 10300/20000 na-prot_10300.pdb -1392775.22 2026-05-24 16:34:46 10400/20000 na-prot_10400.pdb -1004252.18 2026-05-24 16:34:52 10500/20000 na-prot_10500.pdb -1007354.10 2026-05-24 16:34:58 10600/20000 na-prot_10600.pdb -705190.49 2026-05-24 16:35:04 10700/20000 na-prot_10700.pdb -1139915.93 2026-05-24 16:35:10 10800/20000 na-prot_10800.pdb -1425494.30 2026-05-24 16:35:16 10900/20000 na-prot_10900.pdb -622489.55 2026-05-24 16:35:22 11000/20000 na-prot_11000.pdb -996084.88 2026-05-24 16:35:28 11100/20000 na-prot_11100.pdb -1578513.20 2026-05-24 16:35:34 11200/20000 na-prot_11200.pdb -597014.68 2026-05-24 16:35:40 11300/20000 na-prot_11300.pdb -553068.82 2026-05-24 16:35:46 11400/20000 na-prot_11400.pdb -1069805.44 2026-05-24 16:35:52 11500/20000 na-prot_11500.pdb -711970.82 2026-05-24 16:35:58 11600/20000 na-prot_11600.pdb -891378.94 2026-05-24 16:36:04 11700/20000 na-prot_11700.pdb -1030343.13 2026-05-24 16:36:09 11800/20000 na-prot_11800.pdb -2721668.60 2026-05-24 16:36:15 11900/20000 na-prot_11900.pdb -711886.60 2026-05-24 16:36:21 12000/20000 na-prot_12000.pdb -1247739.61 2026-05-24 16:36:27 12100/20000 na-prot_12100.pdb -940198.86 2026-05-24 16:36:33 12200/20000 na-prot_12200.pdb -1259331.51 2026-05-24 16:36:39 12300/20000 na-prot_12300.pdb -1084000.16 2026-05-24 16:36:45 12400/20000 na-prot_12400.pdb -1567518.56 2026-05-24 16:36:51 12500/20000 na-prot_12500.pdb -1090979.71 2026-05-24 16:36:57 12600/20000 na-prot_12600.pdb -2282093.52 2026-05-24 16:37:03 12700/20000 na-prot_12700.pdb -1766971.29 2026-05-24 16:37:09 12800/20000 na-prot_12800.pdb -758829.45 2026-05-24 16:37:15 12900/20000 na-prot_12900.pdb -2068560.25 2026-05-24 16:37:21 13000/20000 na-prot_13000.pdb -819617.09 2026-05-24 16:37:27 13100/20000 na-prot_13100.pdb -1810386.38 2026-05-24 16:37:33 13200/20000 na-prot_13200.pdb -936892.99 2026-05-24 16:37:39 13300/20000 na-prot_13300.pdb -2585315.86 2026-05-24 16:37:45 13400/20000 na-prot_13400.pdb -1107559.52 2026-05-24 16:37:51 13500/20000 na-prot_13500.pdb -1142090.65 2026-05-24 16:37:56 13600/20000 na-prot_13600.pdb -490266.57 2026-05-24 16:38:02 13700/20000 na-prot_13700.pdb -1766935.80 2026-05-24 16:38:09 13800/20000 na-prot_13800.pdb -2346263.50 2026-05-24 16:38:15 13900/20000 na-prot_13900.pdb -2291483.68 2026-05-24 16:38:20 14000/20000 na-prot_14000.pdb -851580.75 2026-05-24 16:38:26 14100/20000 na-prot_14100.pdb -1749680.72 2026-05-24 16:38:32 14200/20000 na-prot_14200.pdb -1452722.90 2026-05-24 16:38:38 14300/20000 na-prot_14300.pdb -1039111.55 2026-05-24 16:38:44 14400/20000 na-prot_14400.pdb -932765.90 2026-05-24 16:38:50 14500/20000 na-prot_14500.pdb -479011.12 2026-05-24 16:38:56 14600/20000 na-prot_14600.pdb -958688.01 2026-05-24 16:39:02 14700/20000 na-prot_14700.pdb -1159605.80 2026-05-24 16:39:08 14800/20000 na-prot_14800.pdb -1642527.01 2026-05-24 16:39:14 14900/20000 na-prot_14900.pdb -923861.57 2026-05-24 16:39:20 15000/20000 na-prot_15000.pdb -872407.40 2026-05-24 16:39:26 15100/20000 na-prot_15100.pdb -1014555.92 2026-05-24 16:39:32 15200/20000 na-prot_15200.pdb -953061.18 2026-05-24 16:39:38 15300/20000 na-prot_15300.pdb -415560.95 2026-05-24 16:39:44 15400/20000 na-prot_15400.pdb -502079.04 2026-05-24 16:39:50 15500/20000 na-prot_15500.pdb -1285965.43 2026-05-24 16:39:55 15600/20000 na-prot_15600.pdb -2423867.05 2026-05-24 16:40:01 15700/20000 na-prot_15700.pdb -1259192.41 2026-05-24 16:40:07 15800/20000 na-prot_15800.pdb -2187893.23 2026-05-24 16:40:13 15900/20000 na-prot_15900.pdb -995611.15 2026-05-24 16:40:19 16000/20000 na-prot_16000.pdb -695668.74 2026-05-24 16:40:25 16100/20000 na-prot_16100.pdb -1242158.24 2026-05-24 16:40:31 16200/20000 na-prot_16200.pdb -759859.65 2026-05-24 16:40:37 16300/20000 na-prot_16300.pdb -1181818.52 2026-05-24 16:40:43 16400/20000 na-prot_16400.pdb -1394751.98 2026-05-24 16:40:49 16500/20000 na-prot_16500.pdb -2073092.82 2026-05-24 16:40:54 16600/20000 na-prot_16600.pdb -987344.48 2026-05-24 16:41:00 16700/20000 na-prot_16700.pdb -1230978.27 2026-05-24 16:41:06 16800/20000 na-prot_16800.pdb -2782260.65 2026-05-24 16:41:12 16900/20000 na-prot_16900.pdb -691109.65 2026-05-24 16:41:18 17000/20000 na-prot_17000.pdb -1409690.36 2026-05-24 16:41:24 17100/20000 na-prot_17100.pdb -858143.66 2026-05-24 16:41:30 17200/20000 na-prot_17200.pdb -761202.92 2026-05-24 16:41:36 17300/20000 na-prot_17300.pdb -999160.85 2026-05-24 16:41:42 17400/20000 na-prot_17400.pdb -1825422.43 2026-05-24 16:41:48 17500/20000 na-prot_17500.pdb -1079555.87 2026-05-24 16:41:54 17600/20000 na-prot_17600.pdb -638872.34 2026-05-24 16:41:59 17700/20000 na-prot_17700.pdb -854949.26 2026-05-24 16:42:05 17800/20000 na-prot_17800.pdb -685590.70 2026-05-24 16:42:11 17900/20000 na-prot_17900.pdb -1301097.79 2026-05-24 16:42:17 18000/20000 na-prot_18000.pdb -1070553.11 2026-05-24 16:42:23 18100/20000 na-prot_18100.pdb -2434089.86 2026-05-24 16:42:29 18200/20000 na-prot_18200.pdb -1278512.86 2026-05-24 16:42:35 18300/20000 na-prot_18300.pdb -1687347.24 2026-05-24 16:42:41 18400/20000 na-prot_18400.pdb -2287913.75 2026-05-24 16:42:47 18500/20000 na-prot_18500.pdb -1538435.34 2026-05-24 16:42:53 18600/20000 na-prot_18600.pdb -1958978.20 2026-05-24 16:42:59 18700/20000 na-prot_18700.pdb -1562430.49 2026-05-24 16:43:05 18800/20000 na-prot_18800.pdb -1319373.54 2026-05-24 16:43:11 18900/20000 na-prot_18900.pdb -1688372.34 2026-05-24 16:43:16 19000/20000 na-prot_19000.pdb -1369512.14 2026-05-24 16:43:22 19100/20000 na-prot_19100.pdb -907996.59 2026-05-24 16:43:28 19200/20000 na-prot_19200.pdb -1277663.87 2026-05-24 16:43:34 19300/20000 na-prot_19300.pdb -1338534.25 2026-05-24 16:43:40 19400/20000 na-prot_19400.pdb -779410.61 2026-05-24 16:43:46 19500/20000 na-prot_19500.pdb -736503.87 2026-05-24 16:43:52 19600/20000 na-prot_19600.pdb -1375973.17 2026-05-24 16:43:57 19700/20000 na-prot_19700.pdb -605672.74 2026-05-24 16:44:03 19800/20000 na-prot_19800.pdb -1739411.64 2026-05-24 16:44:09 19900/20000 na-prot_19900.pdb -327383.66 2026-05-24 16:44:15 20000/20000 na-prot_20000.pdb -688333.59 2026-05-24 16:44:15 DARS scoring end 2026-05-24 16:44:15 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-05-24 16:44:15 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-05-24 16:44:15 100 best scored structures 2026-05-24 16:44:16 1 na-prot_13350.pdb -3543220.21 2026-05-24 16:44:16 2 na-prot_9715.pdb -3444142.26 2026-05-24 16:44:16 3 na-prot_340.pdb -3321819.4 2026-05-24 16:44:16 4 na-prot_1714.pdb -3282407.52 2026-05-24 16:44:16 5 na-prot_1013.pdb -3237784.5 2026-05-24 16:44:16 6 na-prot_5845.pdb -3220310.36 2026-05-24 16:44:16 7 na-prot_18749.pdb -3204145.39 2026-05-24 16:44:16 8 na-prot_10961.pdb -3143074.81 2026-05-24 16:44:16 9 na-prot_401.pdb -3136804.4 2026-05-24 16:44:16 10 na-prot_12341.pdb -3116164.45 2026-05-24 16:44:16 11 na-prot_8871.pdb -3103462.98 2026-05-24 16:44:16 12 na-prot_4129.pdb -3101755.19 2026-05-24 16:44:16 13 na-prot_2500.pdb -3096978.19 2026-05-24 16:44:16 14 na-prot_18233.pdb -3096910.05 2026-05-24 16:44:16 15 na-prot_426.pdb -3085838.17 2026-05-24 16:44:16 16 na-prot_28.pdb -3082610.41 2026-05-24 16:44:16 17 na-prot_7129.pdb -3070903.82 2026-05-24 16:44:16 18 na-prot_104.pdb -3060981.49 2026-05-24 16:44:16 19 na-prot_610.pdb -3043848.51 2026-05-24 16:44:16 20 na-prot_1937.pdb -3034616.53 2026-05-24 16:44:16 21 na-prot_10526.pdb -3030243.64 2026-05-24 16:44:16 22 na-prot_4065.pdb -3021116.57 2026-05-24 16:44:16 23 na-prot_1976.pdb -3014166.01 2026-05-24 16:44:16 24 na-prot_8381.pdb -3012791.15 2026-05-24 16:44:16 25 na-prot_381.pdb -2999108.2 2026-05-24 16:44:16 26 na-prot_12540.pdb -2998207.77 2026-05-24 16:44:16 27 na-prot_189.pdb -2983450.42 2026-05-24 16:44:16 28 na-prot_12851.pdb -2983070.51 2026-05-24 16:44:16 29 na-prot_2190.pdb -2976013.43 2026-05-24 16:44:16 30 na-prot_11365.pdb -2971559.05 2026-05-24 16:44:16 31 na-prot_2992.pdb -2962490.22 2026-05-24 16:44:16 32 na-prot_1311.pdb -2953248.23 2026-05-24 16:44:16 33 na-prot_11137.pdb -2944572.43 2026-05-24 16:44:16 34 na-prot_63.pdb -2939858.19 2026-05-24 16:44:16 35 na-prot_2025.pdb -2935294.66 2026-05-24 16:44:16 36 na-prot_18071.pdb -2930978.48 2026-05-24 16:44:16 37 na-prot_6292.pdb -2930795.41 2026-05-24 16:44:16 38 na-prot_7084.pdb -2929273.9 2026-05-24 16:44:16 39 na-prot_12594.pdb -2919857.68 2026-05-24 16:44:16 40 na-prot_733.pdb -2914669.55 2026-05-24 16:44:16 41 na-prot_7157.pdb -2911362.89 2026-05-24 16:44:16 42 na-prot_15620.pdb -2905691.38 2026-05-24 16:44:16 43 na-prot_4691.pdb -2903549.72 2026-05-24 16:44:16 44 na-prot_1875.pdb -2886650.27 2026-05-24 16:44:16 45 na-prot_8423.pdb -2885484.14 2026-05-24 16:44:16 46 na-prot_5486.pdb -2884754.89 2026-05-24 16:44:16 47 na-prot_32.pdb -2874840.28 2026-05-24 16:44:16 48 na-prot_12422.pdb -2872269.49 2026-05-24 16:44:16 49 na-prot_7742.pdb -2859102.83 2026-05-24 16:44:16 50 na-prot_2406.pdb -2855629.97 2026-05-24 16:44:16 51 na-prot_3401.pdb -2849435.57 2026-05-24 16:44:16 52 na-prot_6474.pdb -2847310.82 2026-05-24 16:44:16 53 na-prot_1831.pdb -2844494.94 2026-05-24 16:44:16 54 na-prot_19615.pdb -2840045.61 2026-05-24 16:44:16 55 na-prot_2156.pdb -2839192.87 2026-05-24 16:44:16 56 na-prot_12297.pdb -2838577.51 2026-05-24 16:44:16 57 na-prot_3572.pdb -2834038.76 2026-05-24 16:44:16 58 na-prot_7328.pdb -2828490.28 2026-05-24 16:44:16 59 na-prot_12165.pdb -2827389.65 2026-05-24 16:44:16 60 na-prot_13382.pdb -2820687.26 2026-05-24 16:44:16 61 na-prot_2663.pdb -2818665.8 2026-05-24 16:44:16 62 na-prot_805.pdb -2803128.5 2026-05-24 16:44:16 63 na-prot_16342.pdb -2800624.72 2026-05-24 16:44:16 64 na-prot_7928.pdb -2796008.79 2026-05-24 16:44:16 65 na-prot_17711.pdb -2791702.6 2026-05-24 16:44:16 66 na-prot_2347.pdb -2790510.16 2026-05-24 16:44:16 67 na-prot_116.pdb -2788090.08 2026-05-24 16:44:16 68 na-prot_7088.pdb -2785653.38 2026-05-24 16:44:16 69 na-prot_16800.pdb -2782260.65 2026-05-24 16:44:16 70 na-prot_1484.pdb -2781617.96 2026-05-24 16:44:16 71 na-prot_109.pdb -2779107.37 2026-05-24 16:44:16 72 na-prot_11875.pdb -2778300.16 2026-05-24 16:44:16 73 na-prot_5.pdb -2773312.09 2026-05-24 16:44:16 74 na-prot_2471.pdb -2769562.9 2026-05-24 16:44:16 75 na-prot_12952.pdb -2767650.51 2026-05-24 16:44:16 76 na-prot_16994.pdb -2766750.84 2026-05-24 16:44:16 77 na-prot_7960.pdb -2764446.56 2026-05-24 16:44:16 78 na-prot_1043.pdb -2764240.45 2026-05-24 16:44:16 79 na-prot_8084.pdb -2763018.49 2026-05-24 16:44:16 80 na-prot_55.pdb -2761347.37 2026-05-24 16:44:16 81 na-prot_98.pdb -2756366.37 2026-05-24 16:44:16 82 na-prot_6340.pdb -2755842.66 2026-05-24 16:44:16 83 na-prot_15116.pdb -2755736.92 2026-05-24 16:44:16 84 na-prot_4194.pdb -2752255.24 2026-05-24 16:44:16 85 na-prot_2864.pdb -2750299.16 2026-05-24 16:44:16 86 na-prot_3562.pdb -2746111.51 2026-05-24 16:44:16 87 na-prot_12255.pdb -2745175.1 2026-05-24 16:44:16 88 na-prot_1374.pdb -2741076.99 2026-05-24 16:44:16 89 na-prot_16865.pdb -2740693.43 2026-05-24 16:44:16 90 na-prot_4403.pdb -2740569.57 2026-05-24 16:44:16 91 na-prot_3966.pdb -2738676.51 2026-05-24 16:44:16 92 na-prot_743.pdb -2737486.54 2026-05-24 16:44:16 93 na-prot_11785.pdb -2735547.53 2026-05-24 16:44:16 94 na-prot_13242.pdb -2734298.24 2026-05-24 16:44:16 95 na-prot_297.pdb -2734184.56 2026-05-24 16:44:16 96 na-prot_13309.pdb -2727773.14 2026-05-24 16:44:16 97 na-prot_3516.pdb -2726978.49 2026-05-24 16:44:16 98 na-prot_5771.pdb -2725723.05 2026-05-24 16:44:16 99 na-prot_204.pdb -2722357.92 2026-05-24 16:44:16 100 na-prot_1087.pdb -2722345.65 2026-05-24 16:44:16 Chains: B 2026-05-24 16:44:25 100 best scored structures 2026-05-24 16:44:25 GRAMM analysis selected for further analysis: prot-na_25 2026-05-24 16:44:25 Cluster #1 with 7 structures 2026-05-24 16:44:25 1 na-prot_401.pdb -3136804.4 2026-05-24 16:44:25 2 na-prot_2500.pdb -3096978.19 2026-05-24 16:44:25 3 na-prot_11365.pdb -2971559.05 2026-05-24 16:44:25 4 na-prot_63.pdb -2939858.19 2026-05-24 16:44:25 5 na-prot_7084.pdb -2929273.9 2026-05-24 16:44:25 6 na-prot_3572.pdb -2834038.76 2026-05-24 16:44:25 7 na-prot_98.pdb -2756366.37 2026-05-24 16:44:25 Cluster #2 with 5 structures 2026-05-24 16:44:25 1 na-prot_19615.pdb -2840045.61 2026-05-24 16:44:25 2 na-prot_7328.pdb -2828490.28 2026-05-24 16:44:25 3 na-prot_12165.pdb -2827389.65 2026-05-24 16:44:25 4 na-prot_2471.pdb -2769562.9 2026-05-24 16:44:25 5 na-prot_3516.pdb -2726978.49 2026-05-24 16:44:25 Sent to refinement: clusters_found|na-prot_401.pdb|na-prot_19615.pdb 2026-05-24 16:44:25 Sent to refinement: clusters_found|na-prot_401.pdb|na-prot_19615.pdb 2026-05-24 16:44:25 DARS clustering end 2026-05-24 16:44:25 MC (refinement) init 2026-05-24 16:44:25 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/ 2026-05-24 16:44:25 Refinement of #1 /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/na-prot_401.pdb 2026-05-24 16:44:25 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb 2026-05-24 16:46:02 Refinement of #2 /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/na-prot_19615.pdb 2026-05-24 16:46:02 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb 2026-05-24 16:47:34 start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -661056.12 -1380978.36 -1280077.76 2000000.00 1 R -522256.61 -1217918.58 -1104338.03 1800000.00 T= 15000.0 K progress 0.1 2 T -603582.73 -1167661.27 -1035921.45 1600000.00 T= 14985.295 K progress 0.2 3 T -924502.77 -1182059.13 -1042443.64 1300000.00 T= 14970.59 K progress 0.3 4 T -953763.95 -1158907.34 -994856.61 1200000.00 T= 14926.475 K progress 0.4 5 T -1036102.14 -1270295.45 -1065806.69 1300000.00 T= 14867.655 K progress 0.5 6 R -1603046.68 -1447020.50 -1256026.18 1100000.00 T= 14808.835 K progress 0.6 7 T -1688704.42 -1442645.59 -1246058.83 1000000.00 T= 14764.72 K progress 0.7 8 R -1678903.80 -1423244.90 -1255658.89 1000000.00 T= 14676.49 K progress 0.8 9 T -1648650.28 -1351015.28 -1197635.00 900000.00 T= 14558.85 K progress 0.9 10 R -1683015.53 -1371281.74 -1211733.79 900000.00 T= 14529.44 K progress 1.0 11 R -1606619.48 -1326803.58 -1179815.91 900000.00 T= 14455.915 K progress 1.1 12 R -1213575.37 -1395353.41 -1218221.96 1400000.00 T= 14441.21 K progress 1.2 13 R -1217730.45 -1395353.41 -1222377.04 1400000.00 T= 14426.505 K progress 1.3 14 R -1263092.10 -1421240.22 -1241851.89 1400000.00 T= 14411.8 K progress 1.4 15 T -1337562.44 -1248100.81 -1089461.63 1000000.00 T= 14382.39 K progress 1.5 16 R -1338545.32 -1256553.21 -1081992.11 1000000.00 T= 14367.685 K progress 1.6 17 T -1771203.21 -1103748.61 -967454.60 300000.00 T= 14352.98 K progress 1.7 18 R -1813617.39 -1118938.42 -994678.98 300000.00 T= 14338.275 K progress 1.8 19 R -1935568.39 -1136949.06 -998619.33 200000.00 T= 14323.57 K progress 1.9 20 R -1935100.72 -1136481.39 -998619.33 200000.00 T= 14308.865 K progress 2.0 21 T -1942607.91 -1060896.02 -881711.89 0.00 T= 14294.16 K progress 2.1 22 R -1945553.47 -1063156.47 -882397.00 0.00 T= 14250.045 K progress 2.2 23 R -1955498.79 -1061651.03 -893847.76 0.00 T= 14235.34 K progress 2.3 24 R -1951488.31 -1063569.91 -887918.41 0.00 T= 14191.225 K progress 2.4 25 R -2040304.98 -1114669.96 -925635.02 0.00 T= 14161.815 K progress 2.5 26 T -1919953.85 -1088693.03 -931260.83 100000.00 T= 14117.7 K progress 2.6 27 R -2064739.37 -1118348.66 -946390.71 0.00 T= 14102.995 K progress 2.7 28 T -2062292.99 -1195877.63 -1066415.36 200000.00 T= 14073.585 K progress 2.8 29 T -1994405.32 -1263638.55 -1130766.76 400000.00 T= 14058.88 K progress 2.9 30 R -1931615.46 -1226421.91 -1105193.55 400000.00 T= 14044.175 K progress 3.0 31 R -1991178.27 -1255675.77 -1135502.50 400000.00 T= 14029.47 K progress 3.1 32 R -2009215.23 -1272311.88 -1136903.35 400000.00 T= 14014.765 K progress 3.2 33 R -2110338.19 -1262196.76 -1148141.44 300000.00 T= 14000.06 K progress 3.3 34 T -2137400.15 -1338918.89 -1198481.26 400000.00 T= 13985.355 K progress 3.4 35 R -2137400.15 -1338918.89 -1198481.26 400000.00 T= 13970.65 K progress 3.5 36 R -2144053.85 -1332441.19 -1211612.66 400000.00 T= 13808.895 K progress 3.6 37 R -2118198.46 -1318300.10 -1199898.37 400000.00 T= 13779.485 K progress 3.7 38 R -2136964.38 -1328712.56 -1208251.82 400000.00 T= 13705.96 K progress 3.8 39 T -1911646.03 -1227496.99 -1084149.03 400000.00 T= 13603.025 K progress 3.9 40 R -2061432.98 -1251315.33 -1110117.65 300000.00 T= 13558.91 K progress 4.0 41 R -2027454.59 -1295019.11 -1132435.48 400000.00 T= 13514.795 K progress 4.1 42 R -2033435.31 -1301389.93 -1132045.38 400000.00 T= 13411.86 K progress 4.2 43 T -2058246.10 -1251876.43 -1106369.67 300000.00 T= 13382.45 K progress 4.3 44 R -2006886.54 -1173597.81 -1033288.73 200000.00 T= 13367.745 K progress 4.4 45 R -2012482.25 -1181348.17 -1031134.08 200000.00 T= 13338.335 K progress 4.5 46 R -2035435.49 -1189485.81 -1045949.68 200000.00 T= 13250.105 K progress 4.6 47 T -1992843.89 -1159390.72 -1033453.18 200000.00 T= 13205.99 K progress 4.7 48 R -1936754.34 -1131848.41 -1004905.93 200000.00 T= 13176.58 K progress 4.8 49 R -1980276.80 -1154333.11 -1025943.68 200000.00 T= 13161.875 K progress 4.9 50 T -1945957.74 -1138015.56 -1007942.18 200000.00 T= 13147.17 K progress 5.0 51 T -1937113.72 -1137292.59 -999821.13 200000.00 T= 13132.465 K progress 5.1 52 T -1945440.85 -1083708.16 -961732.69 100000.00 T= 13117.76 K progress 5.2 53 T -1877109.88 -1066029.01 -911080.88 100000.00 T= 13088.35 K progress 5.3 54 T -1774102.59 -1066555.31 -907547.28 200000.00 T= 13044.235 K progress 5.4 55 R -1855949.53 -1095266.70 -960682.83 200000.00 T= 13014.825 K progress 5.5 56 R -1853605.49 -1095756.19 -957849.30 200000.00 T= 12970.71 K progress 5.6 57 R -1797948.82 -1067582.64 -930366.19 200000.00 T= 12941.3 K progress 5.7 58 T -1700370.61 -954995.45 -845375.16 100000.00 T= 12926.595 K progress 5.8 59 T -1769640.76 -985789.24 -883851.52 100000.00 T= 12911.89 K progress 5.9 60 R -1792541.73 -1004711.22 -887830.50 100000.00 T= 12897.185 K progress 6.0 61 T -1665455.61 -995080.08 -870375.53 200000.00 T= 12882.48 K progress 6.1 62 R -1815701.63 -1023025.68 -892675.96 100000.00 T= 12867.775 K progress 6.2 63 T -1852102.11 -1036813.81 -915288.30 100000.00 T= 12823.66 K progress 6.3 64 T -1829912.82 -1014945.96 -914966.87 100000.00 T= 12794.25 K progress 6.4 65 T -1707159.26 -995170.31 -911988.95 200000.00 T= 12764.84 K progress 6.5 66 T -1757931.00 -1136294.77 -1021636.23 400000.00 T= 12735.43 K progress 6.6 67 R -1911319.80 -1163496.72 -1047823.08 300000.00 T= 12720.725 K progress 6.7 68 R -1902688.84 -1161788.16 -1040900.68 300000.00 T= 12573.675 K progress 6.8 69 R -1985183.68 -1157355.38 -1027828.30 200000.00 T= 12514.855 K progress 6.9 70 R -1976027.88 -1149555.37 -1026472.51 200000.00 T= 12382.51 K progress 7.0 71 R -1855104.89 -1137531.69 -1017573.20 300000.00 T= 12264.87 K progress 7.1 72 R -1851541.47 -1137489.34 -1014052.14 300000.00 T= 12250.165 K progress 7.2 73 T -1452179.29 -904559.79 -847619.50 300000.00 T= 12235.46 K progress 7.3 74 R -1585233.83 -974955.96 -910277.87 300000.00 T= 12176.64 K progress 7.4 75 T -1762259.38 -1030291.30 -931968.08 200000.00 T= 12147.23 K progress 7.5 76 R -1965458.31 -1082318.58 -983139.73 100000.00 T= 12132.525 K progress 7.6 77 T -1745381.70 -1022542.70 -922839.01 200000.00 T= 11617.85 K progress 7.7 78 R -1533426.46 -1139264.66 -994161.80 600000.00 T= 11573.735 K progress 7.8 79 R -1414050.20 -1127957.82 -986092.38 700000.00 T= 11559.03 K progress 7.9 80 R -1514898.61 -1123070.40 -991828.20 600000.00 T= 11544.325 K progress 8.0 81 T -1505157.99 -1122904.50 -982253.49 600000.00 T= 11529.62 K progress 8.1 82 R -1528535.66 -1127876.15 -1000659.51 600000.00 T= 11514.915 K progress 8.2 83 R -1528678.53 -1128782.80 -999895.73 600000.00 T= 11500.21 K progress 8.3 84 R -1404594.33 -1109622.41 -994971.92 700000.00 T= 11485.505 K progress 8.4 85 R -1413088.84 -1119375.65 -993713.19 700000.00 T= 11470.8 K progress 8.5 86 R -1404329.07 -1114423.73 -989905.34 700000.00 T= 11441.39 K progress 8.6 87 R -1485050.88 -1154746.52 -1030304.35 700000.00 T= 11426.685 K progress 8.7 88 T -1745648.11 -1091543.95 -954104.16 300000.00 T= 11397.275 K progress 8.8 89 R -1843501.34 -1150494.88 -993006.46 300000.00 T= 11382.57 K progress 8.9 90 R -1847803.81 -1149625.19 -998178.62 300000.00 T= 11338.455 K progress 9.0 91 T -1777727.72 -1145593.07 -1032134.66 400000.00 T= 11279.635 K progress 9.1 92 R -1760304.89 -1136471.34 -1023833.54 400000.00 T= 11220.815 K progress 9.2 93 R -1780853.88 -1145076.55 -1035777.32 400000.00 T= 11176.7 K progress 9.3 94 T -1865809.34 -1145848.20 -1019961.14 300000.00 T= 11117.88 K progress 9.4 95 R -1830546.24 -1128074.82 -1002471.43 300000.00 T= 11088.47 K progress 9.5 96 R -1861443.15 -1142494.51 -1018948.64 300000.00 T= 11044.355 K progress 9.6 97 R -1881481.18 -1153669.74 -1027811.44 300000.00 T= 10985.535 K progress 9.7 98 T -1754176.93 -1091400.92 -962776.01 300000.00 T= 10970.83 K progress 9.8 99 R -1806886.22 -1118681.52 -988204.70 300000.00 T= 10867.895 K progress 9.9 100 R -1836782.40 -1139830.56 -996951.84 300000.00 T= 10838.485 K progress 10.0 101 R -1749884.07 -1356659.24 -1193224.83 800000.00 T= 10764.96 K progress 10.1 102 T -1696757.15 -1204143.43 -1092613.72 600000.00 T= 10647.32 K progress 10.2 103 R -1707286.44 -1202692.74 -1104593.69 600000.00 T= 10632.615 K progress 10.3 104 R -1673299.25 -1187937.55 -1085361.70 600000.00 T= 10470.86 K progress 10.4 105 T -1536914.88 -1366376.26 -1270538.62 1100000.00 T= 10456.155 K progress 10.5 106 R -1414015.27 -1340345.45 -1273669.81 1200000.00 T= 10367.925 K progress 10.6 107 T -1602348.41 -1297023.92 -1205324.49 900000.00 T= 10353.22 K progress 10.7 108 T -1536515.58 -1420379.02 -1316136.56 1200000.00 T= 10294.4 K progress 10.8 109 T -1905611.03 -1321651.09 -1183959.94 600000.00 T= 10264.99 K progress 10.9 110 T -1928981.94 -1310438.89 -1118543.05 500000.00 T= 10220.875 K progress 11.0 111 T -2000491.83 -1399087.01 -1201404.82 600000.00 T= 10206.17 K progress 11.1 112 T -2113612.25 -1454808.61 -1258803.65 600000.00 T= 10191.465 K progress 11.2 113 R -2096776.98 -1445938.19 -1250838.79 600000.00 T= 10176.76 K progress 11.3 114 R -2311280.50 -1463207.57 -1248072.93 400000.00 T= 10162.055 K progress 11.4 115 R -2311280.50 -1463207.57 -1248072.93 400000.00 T= 9720.905 K progress 11.5 116 T -2352564.51 -1443263.85 -1209300.66 300000.00 T= 9691.495 K progress 11.6 117 R -2347234.03 -1440017.97 -1207216.06 300000.00 T= 9676.79 K progress 11.7 118 T -2273942.34 -1478578.47 -1295363.88 500000.00 T= 9279.755 K progress 11.8 119 T -2307867.09 -1454368.24 -1253498.85 400000.00 T= 9220.935 K progress 11.9 120 R -2020576.05 -1342229.05 -1178347.00 500000.00 T= 9162.115 K progress 12.0 121 T -2215143.56 -1304856.26 -1110287.30 200000.00 T= 9147.41 K progress 12.1 122 R -2342848.18 -1390021.18 -1152827.01 200000.00 T= 9118.0 K progress 12.2 123 R -2322958.86 -1383435.71 -1139523.14 200000.00 T= 9059.18 K progress 12.3 124 R -2270485.95 -1346181.29 -1124304.67 200000.00 T= 9029.77 K progress 12.4 125 R -2342354.90 -1393514.92 -1148839.99 200000.00 T= 9000.36 K progress 12.5 126 T -2342072.17 -1398169.05 -1143903.12 200000.00 T= 8941.54 K progress 12.6 127 R -2350407.18 -1406059.95 -1144347.23 200000.00 T= 8926.835 K progress 12.7 128 R -2318525.76 -1378475.74 -1140050.01 200000.00 T= 8912.13 K progress 12.8 129 R -2303195.95 -1371181.54 -1132014.41 200000.00 T= 8882.72 K progress 12.9 130 T -2378712.38 -1395482.26 -1183230.12 200000.00 T= 8838.605 K progress 13.0 131 R -2326281.05 -1359675.75 -1166605.30 200000.00 T= 8735.67 K progress 13.1 132 T -2375946.46 -1455972.12 -1219974.34 300000.00 T= 8720.965 K progress 13.2 133 R -2403053.48 -1468186.86 -1234866.61 300000.00 T= 8706.26 K progress 13.3 134 R -2415928.10 -1474992.99 -1240935.10 300000.00 T= 8691.555 K progress 13.4 135 T -2512918.24 -1458732.35 -1254185.89 200000.00 T= 8662.145 K progress 13.5 136 R -2366527.84 -1441031.11 -1225496.72 300000.00 T= 8647.44 K progress 13.6 137 T -2397620.18 -1444496.69 -1253123.49 300000.00 T= 8559.21 K progress 13.7 138 R -2421749.37 -1456961.70 -1264787.68 300000.00 T= 8323.93 K progress 13.8 139 R -2333211.36 -1423033.09 -1210178.27 300000.00 T= 8235.7 K progress 13.9 140 R -2345071.16 -1430301.44 -1214769.72 300000.00 T= 8132.765 K progress 14.0 141 R -2336355.39 -1424229.09 -1212126.30 300000.00 T= 8118.06 K progress 14.1 142 R -2330007.47 -1423011.56 -1206995.90 300000.00 T= 7897.485 K progress 14.2 143 T -2260045.35 -1354216.76 -1105828.59 200000.00 T= 7853.37 K progress 14.3 144 R -2248191.35 -1349032.99 -1099158.36 200000.00 T= 7794.55 K progress 14.4 145 R -2284135.66 -1352084.03 -1132051.63 200000.00 T= 7647.5 K progress 14.5 146 T -2414006.98 -1423595.85 -1190411.14 200000.00 T= 7544.565 K progress 14.6 147 R -2418449.11 -1475752.14 -1242696.97 300000.00 T= 7529.86 K progress 14.7 148 R -2377563.39 -1510760.30 -1266803.09 400000.00 T= 7485.745 K progress 14.8 149 T -2322484.87 -1422875.92 -1199608.95 300000.00 T= 7441.63 K progress 14.9 150 R -2363799.14 -1407466.54 -1156332.60 200000.00 T= 7382.81 K progress 15.0 151 R -2364000.46 -1407667.86 -1156332.60 200000.00 T= 7250.465 K progress 15.1 152 R -2365634.80 -1409302.20 -1156332.60 200000.00 T= 6897.545 K progress 15.2 153 R -2368847.39 -1410662.75 -1158184.64 200000.00 T= 6838.725 K progress 15.3 154 R -2363799.14 -1407466.54 -1156332.60 200000.00 T= 6794.61 K progress 15.4 155 R -2377579.99 -1415540.63 -1162039.37 200000.00 T= 6368.165 K progress 15.5 156 T -2478219.04 -1513231.99 -1264987.05 300000.00 T= 6235.82 K progress 15.6 157 T -2539315.19 -1487768.22 -1251546.97 200000.00 T= 6132.885 K progress 15.7 158 R -2557854.74 -1495677.04 -1262177.70 200000.00 T= 5427.045 K progress 15.8 159 R -2558686.24 -1496508.54 -1262177.70 200000.00 T= 5338.815 K progress 15.9 160 R -2522236.25 -1482570.48 -1239665.77 200000.00 T= 5279.995 K progress 16.0 161 R -2546896.37 -1492062.68 -1254833.69 200000.00 T= 4721.205 K progress 16.1 162 R -2556480.32 -1495677.04 -1260803.28 200000.00 T= 4603.565 K progress 16.2 163 R -2557854.74 -1495677.04 -1262177.70 200000.00 T= 3853.61 K progress 16.3 164 R -2546888.39 -1491901.19 -1254987.20 200000.00 T= 3588.92 K progress 16.4 165 R -2549144.57 -1494310.88 -1254833.69 200000.00 T= 1147.89 K progress 16.5 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/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -1479330.98 -1272750.47 -1106580.52 900000.00 1 R -1473662.68 -1272750.47 -1100912.21 900000.00 T= 15000.0 K progress 0.1 2 T -1746299.62 -1345317.23 -1200982.40 800000.00 T= 14985.295 K progress 0.2 3 T -1745733.25 -1246305.44 -1099427.81 600000.00 T= 14970.59 K progress 0.3 4 R -1730098.74 -1237524.31 -1092574.43 600000.00 T= 14955.885 K progress 0.4 5 R -1809547.65 -1312765.81 -1196781.85 700000.00 T= 14926.475 K progress 0.5 6 R -1744759.25 -1278142.31 -1166616.95 700000.00 T= 14911.77 K progress 0.6 7 R -1703342.44 -1257235.04 -1146107.40 700000.00 T= 14794.13 K progress 0.7 8 R -1804618.18 -1269708.38 -1134909.80 600000.00 T= 14779.425 K progress 0.8 9 T -1878162.60 -1272644.04 -1105518.56 500000.00 T= 14764.72 K progress 0.9 10 R -1718626.91 -1293956.61 -1124670.30 700000.00 T= 14720.605 K progress 1.0 11 T -1770983.20 -1306532.26 -1164450.94 700000.00 T= 14647.08 K progress 1.1 12 R -1439558.83 -1386049.00 -1253509.84 1200000.00 T= 14602.965 K progress 1.2 13 R -1507455.38 -1496855.69 -1310599.69 1300000.00 T= 14588.26 K progress 1.3 14 R -1767287.13 -1306492.69 -1160794.44 700000.00 T= 14573.555 K progress 1.4 15 R -1767287.13 -1306492.69 -1160794.44 700000.00 T= 14500.03 K progress 1.5 16 R -1713734.37 -1278760.25 -1134974.12 700000.00 T= 14455.915 K progress 1.6 17 R -1686167.89 -1257829.48 -1128338.41 700000.00 T= 14441.21 K progress 1.7 18 T -1774091.01 -1266767.77 -1107323.24 600000.00 T= 14426.505 K progress 1.8 19 R -1742195.14 -1241056.32 -1101138.82 600000.00 T= 14382.39 K progress 1.9 20 T -1681474.98 -1131622.13 -949852.85 400000.00 T= 14367.685 K progress 2.0 21 T -1791867.33 -1276055.01 -1115812.32 600000.00 T= 14323.57 K progress 2.1 22 T -1682084.12 -1215223.24 -1066860.88 600000.00 T= 14264.75 K progress 2.2 23 T -1819078.51 -1204832.23 -1014246.28 400000.00 T= 14250.045 K progress 2.3 24 T -1864638.26 -1272820.36 -1091817.89 500000.00 T= 14132.405 K progress 2.4 25 R -1882322.64 -1216026.44 -1066296.20 400000.00 T= 14117.7 K progress 2.5 26 R -1881099.98 -1214627.42 -1066472.55 400000.00 T= 14073.585 K progress 2.6 27 R -1873259.44 -1213134.18 -1060125.26 400000.00 T= 14058.88 K progress 2.7 28 T -1863362.39 -1207157.91 -1056204.48 400000.00 T= 14044.175 K progress 2.8 29 R -1741658.94 -1240327.32 -1101331.62 600000.00 T= 14029.47 K progress 2.9 30 R -1763231.64 -1248165.85 -1115065.80 600000.00 T= 13838.305 K progress 3.0 31 R -1731524.25 -1236821.61 -1094702.63 600000.00 T= 13794.19 K progress 3.1 32 R -1759679.60 -1248713.51 -1110966.08 600000.00 T= 13764.78 K progress 3.2 33 R -1757817.49 -1281153.02 -1076664.48 600000.00 T= 13735.37 K progress 3.3 34 T -1334860.82 -1266456.73 -1068404.09 1000000.00 T= 13705.96 K progress 3.4 35 R -1573069.43 -1405205.07 -1167864.36 1000000.00 T= 13691.255 K progress 3.5 36 T -1672474.89 -1374505.94 -1197968.96 900000.00 T= 13676.55 K progress 3.6 37 T -1915110.96 -1232993.32 -1082117.64 400000.00 T= 13647.14 K progress 3.7 38 R -1724472.20 -1199499.12 -1024973.08 500000.00 T= 13617.73 K progress 3.8 39 T -1705387.30 -1186866.03 -1018521.27 500000.00 T= 13558.91 K progress 3.9 40 T -1739711.23 -1142825.53 -996885.70 400000.00 T= 13544.205 K progress 4.0 41 T -1735570.13 -1139572.63 -995997.50 400000.00 T= 13529.5 K progress 4.1 42 R -1802709.84 -1180351.63 -1022358.21 400000.00 T= 13514.795 K progress 4.2 43 R -1802746.31 -1180196.73 -1022549.58 400000.00 T= 13500.09 K progress 4.3 44 R -1603591.67 -1125217.22 -978374.44 500000.00 T= 13485.385 K progress 4.4 45 R -2023103.13 -1347076.45 -1176026.69 500000.00 T= 13470.68 K progress 4.5 46 R -1829157.53 -1242511.87 -1086645.66 500000.00 T= 13455.975 K progress 4.6 47 R -1664668.96 -1368750.11 -1195918.85 900000.00 T= 13426.565 K progress 4.7 48 T -1662835.55 -1476404.66 -1286430.89 1100000.00 T= 13411.86 K progress 4.8 49 R -2099300.58 -1451571.23 -1247729.36 600000.00 T= 13397.155 K progress 4.9 50 R -1791642.44 -1336839.67 -1154802.77 700000.00 T= 13353.04 K progress 5.0 51 R -1618431.20 -1451020.84 -1267410.36 1100000.00 T= 13161.875 K progress 5.1 52 R -2108519.61 -1454342.98 -1254176.63 600000.00 T= 13147.17 K progress 5.2 53 R -2069869.74 -1435407.19 -1234462.55 600000.00 T= 12985.415 K progress 5.3 54 R -2111900.11 -1454505.13 -1257394.98 600000.00 T= 12750.135 K progress 5.4 55 T -1917622.32 -1398960.29 -1218662.03 700000.00 T= 12691.315 K progress 5.5 56 T -1845674.04 -1359079.02 -1186595.01 700000.00 T= 12676.61 K progress 5.6 57 R -1844623.55 -1353366.97 -1191256.58 700000.00 T= 12617.79 K progress 5.7 58 R -1807725.04 -1344527.93 -1163197.10 700000.00 T= 12514.855 K progress 5.8 59 R -1808626.28 -1321286.26 -1187340.02 700000.00 T= 12485.445 K progress 5.9 60 R -1803155.60 -1326402.45 -1176753.15 700000.00 T= 12470.74 K progress 6.0 61 R -1788676.64 -1323056.41 -1165620.23 700000.00 T= 12441.33 K progress 6.1 62 R -1774067.89 -1302684.30 -1171383.59 700000.00 T= 12426.625 K progress 6.2 63 T -1767113.78 -1198012.40 -1069101.38 500000.00 T= 12411.92 K progress 6.3 64 R -1759654.77 -1184780.33 -1074874.44 500000.00 T= 12382.51 K progress 6.4 65 R -1676791.49 -1150653.51 -1026137.98 500000.00 T= 12353.1 K progress 6.5 66 T -1694142.20 -1161007.98 -1033134.22 500000.00 T= 12294.28 K progress 6.6 67 T -1789177.68 -1278650.41 -1110527.26 600000.00 T= 12264.87 K progress 6.7 68 T -1805543.31 -1206162.76 -1099380.55 500000.00 T= 12250.165 K progress 6.8 69 R -1872165.42 -1239376.05 -1132789.37 500000.00 T= 12191.345 K progress 6.9 70 T -1829193.83 -1282427.83 -1146766.00 600000.00 T= 12014.885 K progress 7.0 71 R -1823762.47 -1275296.16 -1148466.31 600000.00 T= 11956.065 K progress 7.1 72 R -1847757.21 -1290068.75 -1157688.45 600000.00 T= 11853.13 K progress 7.2 73 R -1837314.18 -1277377.92 -1159936.26 600000.00 T= 11485.505 K progress 7.3 74 R -1810137.76 -1259228.07 -1150909.69 600000.00 T= 11309.045 K progress 7.4 75 T -1827903.65 -1218119.82 -1109783.83 500000.00 T= 11279.635 K progress 7.5 76 T -1758486.30 -1193408.63 -1065077.67 500000.00 T= 11206.11 K progress 7.6 77 T -1761954.64 -1191066.45 -1070888.19 500000.00 T= 11176.7 K progress 7.7 78 R -1713961.24 -1309358.54 -1204602.71 800000.00 T= 11044.355 K progress 7.8 79 T -1573055.48 -1261397.83 -1111657.66 800000.00 T= 11029.65 K progress 7.9 80 T -1721818.05 -1233300.52 -1088517.53 600000.00 T= 11014.945 K progress 8.0 81 R -1726565.97 -1236797.77 -1089768.20 600000.00 T= 10941.42 K progress 8.1 82 R -1743290.29 -1178554.90 -1064735.39 500000.00 T= 10912.01 K progress 8.2 83 T -1770236.18 -1260910.09 -1109326.09 600000.00 T= 10897.305 K progress 8.3 84 R -1867133.19 -1267127.38 -1100005.81 500000.00 T= 10853.19 K progress 8.4 85 R -1798287.22 -1273507.28 -1124779.94 600000.00 T= 10838.485 K progress 8.5 86 R -1777681.45 -1324047.41 -1153634.04 700000.00 T= 10823.78 K progress 8.6 87 R -1844404.51 -1303686.77 -1140717.74 600000.00 T= 10794.37 K progress 8.7 88 T -1794426.86 -1216453.56 -1077973.30 500000.00 T= 10779.665 K progress 8.8 89 R -1804028.67 -1223482.33 -1080546.34 500000.00 T= 10735.55 K progress 8.9 90 T -1822739.96 -1280239.53 -1142500.43 600000.00 T= 10691.435 K progress 9.0 91 R -1837517.98 -1284306.65 -1153211.33 600000.00 T= 10617.91 K progress 9.1 92 T -1852703.25 -1336673.02 -1216030.23 700000.00 T= 10559.09 K progress 9.2 93 T -1847541.38 -1421581.75 -1225959.63 800000.00 T= 10544.385 K progress 9.3 94 T -2036317.54 -1447908.23 -1288409.31 700000.00 T= 10412.04 K progress 9.4 95 T -1913771.09 -1435196.17 -1278574.92 800000.00 T= 10220.875 K progress 9.5 96 T -1913828.54 -1447295.10 -1266533.45 800000.00 T= 10191.465 K progress 9.6 97 T -1948816.65 -1348488.69 -1200327.97 600000.00 T= 10117.94 K progress 9.7 98 T -1790366.73 -1306612.29 -1183754.45 700000.00 T= 10103.235 K progress 9.8 99 R -1714360.98 -1270533.31 -1143827.67 700000.00 T= 9926.775 K progress 9.9 100 R -1725249.86 -1273115.88 -1152133.97 700000.00 T= 9897.365 K progress 10.0 101 T -1774312.39 -1277603.03 -1196709.36 700000.00 T= 9750.315 K progress 10.1 102 T -1780676.00 -1239168.74 -1141507.27 600000.00 T= 9456.215 K progress 10.2 103 T -1710103.86 -1167245.13 -1042858.73 500000.00 T= 9382.69 K progress 10.3 104 T -1768868.40 -1205452.01 -1063416.39 500000.00 T= 9367.985 K progress 10.4 105 R -1769869.77 -1265510.72 -1104359.05 600000.00 T= 9309.165 K progress 10.5 106 R -1844935.15 -1241354.77 -1103580.37 500000.00 T= 9294.46 K progress 10.6 107 R -1837023.02 -1235280.49 -1101742.53 500000.00 T= 9191.525 K progress 10.7 108 R -1802305.55 -1215238.37 -1087067.19 500000.00 T= 9044.475 K progress 10.8 109 R -1759096.45 -1191574.45 -1067522.00 500000.00 T= 8956.245 K progress 10.9 110 T -1803656.58 -1204059.50 -1099597.08 500000.00 T= 8882.72 K progress 11.0 111 T -1759988.32 -1191232.82 -1068755.50 500000.00 T= 8603.325 K progress 11.1 112 T -1796853.57 -1224472.07 -1072381.50 500000.00 T= 8397.455 K progress 11.2 113 T -1803239.97 -1212956.05 -1090283.92 500000.00 T= 8235.7 K progress 11.3 114 R -1639126.25 -1127016.13 -1012110.11 500000.00 T= 8191.585 K progress 11.4 115 R -1638974.56 -1127912.68 -1011061.88 500000.00 T= 8176.88 K progress 11.5 116 T -1632148.94 -1166917.81 -1065231.13 600000.00 T= 7853.37 K progress 11.6 117 R -1671196.39 -1185344.62 -1085851.77 600000.00 T= 7765.14 K progress 11.7 118 R -1675731.43 -1187064.77 -1088666.67 600000.00 T= 7676.91 K progress 11.8 119 T -1657258.49 -1186907.43 -1070351.06 600000.00 T= 7559.27 K progress 11.9 120 R -1686602.12 -1210908.67 -1075693.45 600000.00 T= 7515.155 K progress 12.0 121 T -1674663.27 -1292110.06 -1182553.21 800000.00 T= 7500.45 K progress 12.1 122 R -1703730.56 -1321163.65 -1182566.91 800000.00 T= 7485.745 K progress 12.2 123 R -1746511.38 -1337949.54 -1208561.84 800000.00 T= 7397.515 K progress 12.3 124 R -1760478.31 -1346537.56 -1213940.74 800000.00 T= 7132.825 K progress 12.4 125 T -1978148.53 -1429403.41 -1248745.12 700000.00 T= 7103.415 K progress 12.5 126 T -1961635.35 -1424642.54 -1236992.80 700000.00 T= 7029.89 K progress 12.6 127 T -1959893.29 -1422778.91 -1237114.37 700000.00 T= 6765.2 K progress 12.7 128 R -1907034.15 -1402925.89 -1204108.27 700000.00 T= 6750.495 K progress 12.8 129 T -1904169.68 -1378737.98 -1225431.70 700000.00 T= 6735.79 K progress 12.9 130 T -1869900.11 -1301418.46 -1168481.65 600000.00 T= 6618.15 K progress 13.0 131 T -1883745.67 -1259543.71 -1124201.97 500000.00 T= 6544.625 K progress 13.1 132 R -1941831.76 -1289969.50 -1151862.26 500000.00 T= 6382.87 K progress 13.2 133 R -1804469.48 -1215449.16 -1089020.32 500000.00 T= 6206.41 K progress 13.3 134 R -1779913.76 -1200676.67 -1079237.09 500000.00 T= 6162.295 K progress 13.4 135 R -1886466.65 -1256840.84 -1129625.81 500000.00 T= 6132.885 K progress 13.5 136 T -1879924.18 -1253821.51 -1126102.67 500000.00 T= 5897.605 K progress 13.6 137 R -1862956.79 -1248992.18 -1113964.61 500000.00 T= 5779.965 K progress 13.7 138 R -1855662.26 -1239739.41 -1115922.86 500000.00 T= 5691.735 K progress 13.8 139 R -1810125.61 -1211357.05 -1098768.55 500000.00 T= 5647.62 K progress 13.9 140 T -1799039.44 -1274387.27 -1124652.17 600000.00 T= 5324.11 K progress 14.0 141 T -1864229.41 -1255735.44 -1108493.98 500000.00 T= 5191.765 K progress 14.1 142 R -1930603.45 -1280380.73 -1150222.72 500000.00 T= 5044.715 K progress 14.2 143 R -1939435.08 -1287506.51 -1151928.57 500000.00 T= 4647.68 K progress 14.3 144 R -1920013.46 -1274825.62 -1145187.84 500000.00 T= 4530.04 K progress 14.4 145 T -1928404.80 -1325170.34 -1203234.46 600000.00 T= 4338.875 K progress 14.5 146 R -1937301.60 -1341530.15 -1195771.45 600000.00 T= 3809.495 K progress 14.6 147 R -1948071.08 -1343993.33 -1204077.75 600000.00 T= 3353.64 K progress 14.7 148 T -1977509.14 -1364263.05 -1213246.09 600000.00 T= 1824.32 K progress 14.8 149 R -1971330.90 -1358084.81 -1213246.09 600000.00 T= 1809.615 K progress 14.9 150 R -1971330.90 -1358084.81 -1213246.09 600000.00 T= 956.725 K progress 15.0 151 R -1987757.16 -1374619.68 -1213137.48 600000.00 T= 662.625 K progress 15.1 152 R -1986872.58 -1372376.83 -1214495.75 600000.00 T= 633.215 K progress 15.2 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sun May 24 16:44:25 2026 ['na-prot_401.pdb', 'na-prot_19615.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/na-prot_401.pdb dir: /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/ file: na-prot_401.pdb find `pwd` -iname na-prot_401.pdb copy /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/prot-na_25/na-prot_401.pdb to /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/na-prot_19615.pdb dir: /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/ file: na-prot_19615.pdb find `pwd` -iname na-prot_19615.pdb copy /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1/prot-na_25/na-prot_19615.pdb to /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb run_mc::OK! = stderr empty 2026-05-24 16:47:34 npdock::MC (refinement) end 2026-05-24 16:47:34 npdock::OK 2026-05-24 16:47:34 Set finished status of 0c17a33b-57b0-4db6-9093-e9acf9d964c1