2026-04-25 03:15:04 NPdock start 2026-04-25 03:15:04 ver: server 2026-04-25 03:15:04 mode: 11111 2026-04-25 03:15:04 is RNA? 0 2026-04-25 03:15:04 Interface: prot: '' na: '' 2026-04-25 03:15:04 Curr dir:/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/ 2026-04-25 03:15:04 GRAMM in progress... 2026-04-25 03:15:04 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-04-25 03:50:23 GRAMM done 2026-04-25 03:50:23 DNP scoring in progress... 2026-04-25 03:50:23 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-04-25 03:50:23 QDV-DNP starts 2026-04-25 03:50:23 Show log every 100 structures 2026-04-25 03:50:23 QUASI-DNP starts 2026-04-25 03:50:23 na-prot_1000.pdb -374557.426483 2026-04-25 03:50:41 na-prot_94.pdb -588933.657202 2026-04-25 03:50:58 na-prot_194.pdb -643561.696275 2026-04-25 03:51:16 na-prot_294.pdb -531309.810242 2026-04-25 03:51:33 na-prot_394.pdb -473076.445526 2026-04-25 03:51:51 na-prot_494.pdb -1312370.05907 2026-04-25 03:52:09 na-prot_594.pdb -495932.961765 2026-04-25 03:52:27 na-prot_694.pdb -819206.061447 2026-04-25 03:52:44 na-prot_794.pdb -602748.117991 2026-04-25 03:53:02 na-prot_894.pdb -357219.304614 2026-04-25 03:53:20 na-prot_994.pdb -796571.529355 2026-04-25 03:53:38 na-prot_1100.pdb -406879.212584 2026-04-25 03:53:57 na-prot_1200.pdb -494132.861428 2026-04-25 03:54:15 na-prot_1300.pdb -685801.879928 2026-04-25 03:54:33 na-prot_1400.pdb -591441.316148 2026-04-25 03:54:51 na-prot_1500.pdb -510105.635117 2026-04-25 03:55:10 na-prot_1600.pdb -442903.634619 2026-04-25 03:55:28 na-prot_1700.pdb -317268.437295 2026-04-25 03:55:47 na-prot_1800.pdb -501578.037944 2026-04-25 03:56:05 na-prot_1900.pdb -709225.268177 2026-04-25 03:56:24 na-prot_2000.pdb -372599.881878 2026-04-25 03:56:42 na-prot_2100.pdb -695682.967658 2026-04-25 03:57:01 na-prot_2200.pdb -718342.525708 2026-04-25 03:57:20 na-prot_2300.pdb -680651.542673 2026-04-25 03:57:38 na-prot_2400.pdb -870795.109847 2026-04-25 03:57:57 na-prot_2500.pdb -579942.27068 2026-04-25 03:58:15 na-prot_2600.pdb -355372.40137 2026-04-25 03:58:34 na-prot_2700.pdb -196030.271347 2026-04-25 03:58:52 na-prot_2800.pdb -133181.953688 2026-04-25 03:59:11 na-prot_2900.pdb -566882.121243 2026-04-25 03:59:29 na-prot_3000.pdb -458160.121667 2026-04-25 03:59:47 na-prot_3100.pdb -310921.599688 2026-04-25 04:00:06 na-prot_3200.pdb -534921.958147 2026-04-25 04:00:25 na-prot_3300.pdb -425346.887247 2026-04-25 04:00:44 na-prot_3400.pdb -462371.267177 2026-04-25 04:01:03 na-prot_3500.pdb -662955.345009 2026-04-25 04:01:21 na-prot_3600.pdb -592738.308054 2026-04-25 04:01:39 na-prot_3700.pdb -533374.713575 2026-04-25 04:01:58 na-prot_3800.pdb -407371.103021 2026-04-25 04:02:16 na-prot_3900.pdb -386980.089325 2026-04-25 04:02:35 na-prot_4000.pdb -320773.847517 2026-04-25 04:02:54 na-prot_4100.pdb -722187.276052 2026-04-25 04:03:12 na-prot_4200.pdb -764242.247349 2026-04-25 04:03:31 na-prot_4300.pdb -647744.490152 2026-04-25 04:03:50 na-prot_4400.pdb -624815.609912 2026-04-25 04:04:08 na-prot_4500.pdb -695416.133265 2026-04-25 04:04:27 na-prot_4600.pdb -580845.100447 2026-04-25 04:04:45 na-prot_4700.pdb -647126.195153 2026-04-25 04:05:03 na-prot_4800.pdb -650154.129331 2026-04-25 04:05:22 na-prot_4900.pdb -380356.766779 2026-04-25 04:05:40 na-prot_5000.pdb -462482.486225 2026-04-25 04:05:59 na-prot_5100.pdb -860548.336714 2026-04-25 04:06:18 na-prot_5200.pdb -484089.075342 2026-04-25 04:06:36 na-prot_5300.pdb -353987.529382 2026-04-25 04:06:55 na-prot_5400.pdb -747833.561782 2026-04-25 04:07:14 na-prot_5500.pdb -774443.939433 2026-04-25 04:07:32 na-prot_5600.pdb -650037.208192 2026-04-25 04:07:51 na-prot_5700.pdb -649512.921852 2026-04-25 04:08:09 na-prot_5800.pdb -483945.331682 2026-04-25 04:08:28 na-prot_5900.pdb -516300.678789 2026-04-25 04:08:47 na-prot_6000.pdb -811915.417311 2026-04-25 04:09:06 na-prot_6100.pdb -275365.357826 2026-04-25 04:09:25 na-prot_6200.pdb -587524.016111 2026-04-25 04:09:43 na-prot_6300.pdb -539527.428673 2026-04-25 04:10:02 na-prot_6400.pdb -621242.323923 2026-04-25 04:10:20 na-prot_6500.pdb -641319.790141 2026-04-25 04:10:39 na-prot_6600.pdb -622080.209586 2026-04-25 04:10:58 na-prot_6700.pdb -360303.834805 2026-04-25 04:11:17 na-prot_6800.pdb -675055.489768 2026-04-25 04:11:35 na-prot_6900.pdb -457474.24455 2026-04-25 04:11:54 na-prot_7000.pdb -350312.934449 2026-04-25 04:12:12 na-prot_7100.pdb -264872.408566 2026-04-25 04:12:31 na-prot_7200.pdb -358056.913374 2026-04-25 04:12:49 na-prot_7300.pdb -370910.621356 2026-04-25 04:13:08 na-prot_7400.pdb -513490.739852 2026-04-25 04:13:27 na-prot_7500.pdb -1038583.0335 2026-04-25 04:13:45 na-prot_7600.pdb -315897.511495 2026-04-25 04:14:04 na-prot_7700.pdb -652625.289075 2026-04-25 04:14:23 na-prot_7800.pdb -190202.051754 2026-04-25 04:14:41 na-prot_7900.pdb -519605.586151 2026-04-25 04:15:00 na-prot_8000.pdb -467225.363848 2026-04-25 04:15:19 na-prot_8100.pdb -609544.591571 2026-04-25 04:15:39 na-prot_8200.pdb -611823.2055 2026-04-25 04:15:59 na-prot_8300.pdb -645863.146913 2026-04-25 04:16:19 na-prot_8400.pdb -377109.112917 2026-04-25 04:16:39 na-prot_8500.pdb -280764.09558 2026-04-25 04:16:58 na-prot_8600.pdb -924637.197122 2026-04-25 04:17:18 na-prot_8700.pdb -572773.065871 2026-04-25 04:17:38 na-prot_8800.pdb -588847.777122 2026-04-25 04:17:58 na-prot_8900.pdb -337859.809465 2026-04-25 04:18:18 na-prot_9000.pdb -530657.716629 2026-04-25 04:18:38 na-prot_9100.pdb -91994.3091208 2026-04-25 04:18:58 na-prot_9200.pdb -689764.073101 2026-04-25 04:19:18 na-prot_9300.pdb -376196.17774 2026-04-25 04:19:38 na-prot_9400.pdb -500585.152642 2026-04-25 04:19:58 na-prot_9500.pdb -735284.33394 2026-04-25 04:20:18 na-prot_9600.pdb -378836.125722 2026-04-25 04:20:38 na-prot_9700.pdb -318459.02341 2026-04-25 04:20:58 na-prot_9800.pdb -797746.547592 2026-04-25 04:21:18 na-prot_9900.pdb -521329.977623 2026-04-25 04:21:38 na-prot_10000.pdb -612036.570365 2026-04-25 04:21:58 na-prot_10100.pdb -430112.103787 2026-04-25 04:22:18 na-prot_10200.pdb -467709.132847 2026-04-25 04:22:38 na-prot_10300.pdb -416000.562801 2026-04-25 04:22:59 na-prot_10400.pdb -605068.123558 2026-04-25 04:23:21 na-prot_10500.pdb -412554.73702 2026-04-25 04:23:41 na-prot_10600.pdb -440123.748528 2026-04-25 04:24:02 na-prot_10700.pdb -508180.354585 2026-04-25 04:24:23 na-prot_10800.pdb -319365.718036 2026-04-25 04:24:44 na-prot_10900.pdb -337043.926638 2026-04-25 04:25:05 na-prot_11000.pdb -350829.40662 2026-04-25 04:25:26 na-prot_11100.pdb -426586.972825 2026-04-25 04:25:47 na-prot_11200.pdb -307494.706597 2026-04-25 04:26:08 na-prot_11300.pdb -433055.587757 2026-04-25 04:26:29 na-prot_11400.pdb -406409.362712 2026-04-25 04:26:50 na-prot_11500.pdb -344586.12141 2026-04-25 04:27:11 na-prot_11600.pdb -675432.922747 2026-04-25 04:27:32 na-prot_11700.pdb -391586.361563 2026-04-25 04:27:53 na-prot_11800.pdb -371508.497994 2026-04-25 04:28:13 na-prot_11900.pdb -469553.57043 2026-04-25 04:28:34 na-prot_12000.pdb -960234.471833 2026-04-25 04:28:55 na-prot_12100.pdb -287841.17925 2026-04-25 04:29:16 na-prot_12200.pdb -436986.860514 2026-04-25 04:29:37 na-prot_12300.pdb -555465.816349 2026-04-25 04:29:58 na-prot_12400.pdb -604370.099318 2026-04-25 04:30:19 na-prot_12500.pdb -392097.869348 2026-04-25 04:30:39 na-prot_12600.pdb -490336.185556 2026-04-25 04:31:00 na-prot_12700.pdb -727058.044686 2026-04-25 04:31:21 na-prot_12800.pdb -306580.436491 2026-04-25 04:31:42 na-prot_12900.pdb -159020.69286 2026-04-25 04:32:02 na-prot_13000.pdb -343770.808255 2026-04-25 04:32:23 na-prot_13100.pdb -389326.517895 2026-04-25 04:32:44 na-prot_13200.pdb -692847.66345 2026-04-25 04:33:05 na-prot_13300.pdb -912347.342371 2026-04-25 04:33:25 na-prot_13400.pdb -262364.481826 2026-04-25 04:33:44 na-prot_13500.pdb -192974.901364 2026-04-25 04:34:03 na-prot_13600.pdb -487022.741433 2026-04-25 04:34:21 na-prot_13700.pdb -196536.08208 2026-04-25 04:34:40 na-prot_13800.pdb -494815.69698 2026-04-25 04:34:58 na-prot_13900.pdb -404748.456141 2026-04-25 04:35:16 na-prot_14000.pdb -228402.606846 2026-04-25 04:35:35 na-prot_14100.pdb -209675.074911 2026-04-25 04:35:53 na-prot_14200.pdb -311569.914173 2026-04-25 04:36:12 na-prot_14300.pdb -265164.6541 2026-04-25 04:36:30 na-prot_14400.pdb -349872.414575 2026-04-25 04:36:49 na-prot_14500.pdb -640484.586698 2026-04-25 04:37:07 na-prot_14600.pdb -842998.094042 2026-04-25 04:37:26 na-prot_14700.pdb -361987.591843 2026-04-25 04:37:45 na-prot_14800.pdb -129325.46791 2026-04-25 04:38:04 na-prot_14900.pdb -467953.720014 2026-04-25 04:38:22 na-prot_15000.pdb -232276.301166 2026-04-25 04:38:41 na-prot_15100.pdb -481650.893943 2026-04-25 04:38:59 na-prot_15200.pdb -573343.274253 2026-04-25 04:39:18 na-prot_15300.pdb -373543.889538 2026-04-25 04:39:36 na-prot_15400.pdb -498284.926419 2026-04-25 04:39:55 na-prot_15500.pdb -237260.102356 2026-04-25 04:40:13 na-prot_15600.pdb -251442.709629 2026-04-25 04:40:32 na-prot_15700.pdb -216689.671111 2026-04-25 04:40:51 na-prot_15800.pdb -621209.361288 2026-04-25 04:41:09 na-prot_15900.pdb -318307.312572 2026-04-25 04:41:28 na-prot_16000.pdb -512011.290666 2026-04-25 04:41:46 na-prot_16100.pdb -253362.703583 2026-04-25 04:42:05 na-prot_16200.pdb -455562.657201 2026-04-25 04:42:23 na-prot_16300.pdb -441467.273502 2026-04-25 04:42:42 na-prot_16400.pdb -383974.834055 2026-04-25 04:43:00 na-prot_16500.pdb -247918.620372 2026-04-25 04:43:19 na-prot_16600.pdb -254095.141755 2026-04-25 04:43:37 na-prot_16700.pdb -554577.373179 2026-04-25 04:43:56 na-prot_16800.pdb -332232.869328 2026-04-25 04:44:14 na-prot_16900.pdb -429282.018177 2026-04-25 04:44:32 na-prot_17000.pdb -305441.950284 2026-04-25 04:44:51 na-prot_17100.pdb -379919.767607 2026-04-25 04:45:09 na-prot_17200.pdb -448316.536623 2026-04-25 04:45:28 na-prot_17300.pdb -423242.523213 2026-04-25 04:45:46 na-prot_17400.pdb -606419.937857 2026-04-25 04:46:05 na-prot_17500.pdb -124886.023339 2026-04-25 04:46:23 na-prot_17600.pdb -167401.666815 2026-04-25 04:46:42 na-prot_17700.pdb -595200.034347 2026-04-25 04:47:00 na-prot_17800.pdb -290625.961737 2026-04-25 04:47:19 na-prot_17900.pdb -295896.660103 2026-04-25 04:47:37 na-prot_18000.pdb -587597.341438 2026-04-25 04:47:56 na-prot_18100.pdb -736367.854037 2026-04-25 04:48:15 na-prot_18200.pdb -420349.65045 2026-04-25 04:48:33 na-prot_18300.pdb -381754.740817 2026-04-25 04:48:52 na-prot_18400.pdb -365985.699988 2026-04-25 04:49:11 na-prot_18500.pdb -499414.447077 2026-04-25 04:49:29 na-prot_18600.pdb -380423.143327 2026-04-25 04:49:48 na-prot_18700.pdb -691454.637838 2026-04-25 04:50:06 na-prot_18800.pdb -272711.806238 2026-04-25 04:50:25 na-prot_18900.pdb -406726.807801 2026-04-25 04:50:43 na-prot_19000.pdb -733370.674078 2026-04-25 04:51:00 na-prot_19100.pdb -681822.693011 2026-04-25 04:51:19 na-prot_19200.pdb -121287.132715 2026-04-25 04:51:38 na-prot_19300.pdb -312333.999838 2026-04-25 04:51:56 na-prot_19400.pdb -424965.045947 2026-04-25 04:52:15 na-prot_19500.pdb -299927.588921 2026-04-25 04:52:34 na-prot_19600.pdb -516671.38636 2026-04-25 04:52:52 na-prot_19700.pdb -408273.253831 2026-04-25 04:53:11 na-prot_19800.pdb -641477.885703 2026-04-25 04:53:29 na-prot_19900.pdb -336523.183409 2026-04-25 04:53:48 na-prot_20000.pdb -174226.619238 2026-04-25 04:53:48 Varani starts 2026-04-25 04:53:48 na-prot_1000.pdb 466.989 2026-04-25 04:54:18 na-prot_94.pdb 401.381 2026-04-25 04:54:49 na-prot_194.pdb 753.241 2026-04-25 04:55:19 na-prot_294.pdb 567.26 2026-04-25 04:55:50 na-prot_394.pdb 627.374 2026-04-25 04:56:20 na-prot_494.pdb 380.381 2026-04-25 04:56:51 na-prot_594.pdb 224.604 2026-04-25 04:57:21 na-prot_694.pdb 620.66 2026-04-25 04:57:52 na-prot_794.pdb 509.986 2026-04-25 04:58:22 na-prot_894.pdb 591.833 2026-04-25 04:58:53 na-prot_994.pdb 585.215 2026-04-25 04:59:24 na-prot_1100.pdb 719.849 2026-04-25 04:59:55 na-prot_1200.pdb 708.358 2026-04-25 05:00:25 na-prot_1300.pdb 753.588 2026-04-25 05:00:55 na-prot_1400.pdb 624.173 2026-04-25 05:01:26 na-prot_1500.pdb 475.325 2026-04-25 05:01:56 na-prot_1600.pdb 562.33 2026-04-25 05:02:26 na-prot_1700.pdb 502.358 2026-04-25 05:02:57 na-prot_1800.pdb 528.493 2026-04-25 05:03:28 na-prot_1900.pdb 397.359 2026-04-25 05:03:58 na-prot_2000.pdb 459.738 2026-04-25 05:04:29 na-prot_2100.pdb 554.843 2026-04-25 05:05:00 na-prot_2200.pdb 390.236 2026-04-25 05:05:30 na-prot_2300.pdb 276.338 2026-04-25 05:06:01 na-prot_2400.pdb 495.277 2026-04-25 05:06:31 na-prot_2500.pdb 303.523 2026-04-25 05:07:02 na-prot_2600.pdb 549.819 2026-04-25 05:07:32 na-prot_2700.pdb 309.76 2026-04-25 05:08:03 na-prot_2800.pdb 295.272 2026-04-25 05:08:33 na-prot_2900.pdb 455.315 2026-04-25 05:09:04 na-prot_3000.pdb 392.061 2026-04-25 05:09:34 na-prot_3100.pdb 262.198 2026-04-25 05:10:05 na-prot_3200.pdb 364.602 2026-04-25 05:10:36 na-prot_3300.pdb 340.504 2026-04-25 05:11:07 na-prot_3400.pdb 401.099 2026-04-25 05:11:37 na-prot_3500.pdb 309.821 2026-04-25 05:12:08 na-prot_3600.pdb 178.463 2026-04-25 05:12:38 na-prot_3700.pdb 376.832 2026-04-25 05:13:08 na-prot_3800.pdb 392.766 2026-04-25 05:13:39 na-prot_3900.pdb 454.633 2026-04-25 05:14:09 na-prot_4000.pdb 503.319 2026-04-25 05:14:40 na-prot_4100.pdb 435.014 2026-04-25 05:15:10 na-prot_4200.pdb 740.869 2026-04-25 05:15:41 na-prot_4300.pdb 1014.24 2026-04-25 05:16:11 na-prot_4400.pdb 350.328 2026-04-25 05:16:41 na-prot_4500.pdb 230.582 2026-04-25 05:17:12 na-prot_4600.pdb 357.974 2026-04-25 05:17:42 na-prot_4700.pdb 448.622 2026-04-25 05:18:13 na-prot_4800.pdb 160.225 2026-04-25 05:18:43 na-prot_4900.pdb 389.118 2026-04-25 05:19:13 na-prot_5000.pdb 307.027 2026-04-25 05:19:44 na-prot_5100.pdb 444.85 2026-04-25 05:20:14 na-prot_5200.pdb 472.331 2026-04-25 05:20:44 na-prot_5300.pdb 245.929 2026-04-25 05:21:15 na-prot_5400.pdb 208.16 2026-04-25 05:21:45 na-prot_5500.pdb 379.657 2026-04-25 05:22:16 na-prot_5600.pdb 422.103 2026-04-25 05:22:46 na-prot_5700.pdb 310.187 2026-04-25 05:23:16 na-prot_5800.pdb 279.58 2026-04-25 05:23:47 na-prot_5900.pdb 371.135 2026-04-25 05:24:17 na-prot_6000.pdb 372.495 2026-04-25 05:24:47 na-prot_6100.pdb 367.774 2026-04-25 05:25:18 na-prot_6200.pdb 644.402 2026-04-25 05:25:48 na-prot_6300.pdb 302.929 2026-04-25 05:26:19 na-prot_6400.pdb 280.009 2026-04-25 05:26:49 na-prot_6500.pdb 222.125 2026-04-25 05:27:19 na-prot_6600.pdb 382.451 2026-04-25 05:27:49 na-prot_6700.pdb 336.489 2026-04-25 05:28:20 na-prot_6800.pdb 393.692 2026-04-25 05:28:50 na-prot_6900.pdb 429.765 2026-04-25 05:29:20 na-prot_7000.pdb 483.314 2026-04-25 05:29:50 na-prot_7100.pdb 167.154 2026-04-25 05:30:21 na-prot_7200.pdb 377.196 2026-04-25 05:30:51 na-prot_7300.pdb 391.436 2026-04-25 05:31:22 na-prot_7400.pdb 292.515 2026-04-25 05:31:52 na-prot_7500.pdb 676.908 2026-04-25 05:32:22 na-prot_7600.pdb 315.325 2026-04-25 05:32:53 na-prot_7700.pdb 723.562 2026-04-25 05:33:23 na-prot_7800.pdb 412.322 2026-04-25 05:33:54 na-prot_7900.pdb 469.233 2026-04-25 05:34:24 na-prot_8000.pdb 627.03 2026-04-25 05:34:55 na-prot_8100.pdb 215.112 2026-04-25 05:35:26 na-prot_8200.pdb 539.016 2026-04-25 05:35:56 na-prot_8300.pdb 319.271 2026-04-25 05:36:26 na-prot_8400.pdb 313.187 2026-04-25 05:36:57 na-prot_8500.pdb 316.707 2026-04-25 05:37:27 na-prot_8600.pdb 504.67 2026-04-25 05:37:58 na-prot_8700.pdb 465.541 2026-04-25 05:38:28 na-prot_8800.pdb 299.098 2026-04-25 05:38:59 na-prot_8900.pdb 229.454 2026-04-25 05:39:29 na-prot_9000.pdb 353.38 2026-04-25 05:40:00 na-prot_9100.pdb 372.202 2026-04-25 05:40:30 na-prot_9200.pdb 495.991 2026-04-25 05:41:01 na-prot_9300.pdb 558.357 2026-04-25 05:41:31 na-prot_9400.pdb 527.4 2026-04-25 05:42:02 na-prot_9500.pdb 398.548 2026-04-25 05:42:32 na-prot_9600.pdb 398.677 2026-04-25 05:43:02 na-prot_9700.pdb 468.148 2026-04-25 05:43:33 na-prot_9800.pdb 1136.2 2026-04-25 05:44:03 na-prot_9900.pdb 293.874 2026-04-25 05:44:33 na-prot_10000.pdb 289.188 2026-04-25 05:45:04 na-prot_10100.pdb 415.176 2026-04-25 05:45:34 na-prot_10200.pdb 235.71 2026-04-25 05:46:05 na-prot_10300.pdb 224.237 2026-04-25 05:46:36 na-prot_10400.pdb 751.595 2026-04-25 05:47:06 na-prot_10500.pdb 481.545 2026-04-25 05:47:36 na-prot_10600.pdb 323.938 2026-04-25 05:48:07 na-prot_10700.pdb 434.565 2026-04-25 05:48:37 na-prot_10800.pdb 334.742 2026-04-25 05:49:08 na-prot_10900.pdb 576.584 2026-04-25 05:49:38 na-prot_11000.pdb 185.319 2026-04-25 05:50:09 na-prot_11100.pdb 592.812 2026-04-25 05:50:39 na-prot_11200.pdb 274.906 2026-04-25 05:51:09 na-prot_11300.pdb 665.568 2026-04-25 05:51:39 na-prot_11400.pdb 373.276 2026-04-25 05:52:10 na-prot_11500.pdb 439.163 2026-04-25 05:52:41 na-prot_11600.pdb 479.556 2026-04-25 05:53:11 na-prot_11700.pdb 190.802 2026-04-25 05:53:41 na-prot_11800.pdb 366.313 2026-04-25 05:54:12 na-prot_11900.pdb 308.006 2026-04-25 05:54:43 na-prot_12000.pdb 593.09 2026-04-25 05:55:13 na-prot_12100.pdb 287.646 2026-04-25 05:55:43 na-prot_12200.pdb 308.377 2026-04-25 05:56:14 na-prot_12300.pdb 177.118 2026-04-25 05:56:45 na-prot_12400.pdb 643.474 2026-04-25 05:57:15 na-prot_12500.pdb 563.834 2026-04-25 05:57:46 na-prot_12600.pdb 476.383 2026-04-25 05:58:16 na-prot_12700.pdb 480.705 2026-04-25 05:58:46 na-prot_12800.pdb 269.41 2026-04-25 05:59:16 na-prot_12900.pdb 278.201 2026-04-25 05:59:47 na-prot_13000.pdb 545.368 2026-04-25 06:00:17 na-prot_13100.pdb 246.426 2026-04-25 06:00:47 na-prot_13200.pdb 759.047 2026-04-25 06:01:18 na-prot_13300.pdb 325.821 2026-04-25 06:01:49 na-prot_13400.pdb 317.237 2026-04-25 06:02:19 na-prot_13500.pdb 222.564 2026-04-25 06:02:49 na-prot_13600.pdb 170.34 2026-04-25 06:03:20 na-prot_13700.pdb 265.097 2026-04-25 06:03:51 na-prot_13800.pdb 283.207 2026-04-25 06:04:21 na-prot_13900.pdb 519.195 2026-04-25 06:04:52 na-prot_14000.pdb 270.647 2026-04-25 06:05:22 na-prot_14100.pdb 400.183 2026-04-25 06:05:52 na-prot_14200.pdb 316.741 2026-04-25 06:06:23 na-prot_14300.pdb 349.08 2026-04-25 06:06:54 na-prot_14400.pdb 436.07 2026-04-25 06:07:24 na-prot_14500.pdb 469.299 2026-04-25 06:07:54 na-prot_14600.pdb 188.821 2026-04-25 06:08:25 na-prot_14700.pdb 169.678 2026-04-25 06:08:55 na-prot_14800.pdb 208.615 2026-04-25 06:09:26 na-prot_14900.pdb 396.564 2026-04-25 06:09:56 na-prot_15000.pdb 847.823 2026-04-25 06:10:26 na-prot_15100.pdb 111.747 2026-04-25 06:10:56 na-prot_15200.pdb 501.351 2026-04-25 06:11:26 na-prot_15300.pdb 398.563 2026-04-25 06:11:57 na-prot_15400.pdb 436.233 2026-04-25 06:12:27 na-prot_15500.pdb 491.966 2026-04-25 06:12:58 na-prot_15600.pdb 302.833 2026-04-25 06:13:29 na-prot_15700.pdb 256.703 2026-04-25 06:13:59 na-prot_15800.pdb 276.975 2026-04-25 06:14:30 na-prot_15900.pdb 181.889 2026-04-25 06:15:00 na-prot_16000.pdb 448.578 2026-04-25 06:15:30 na-prot_16100.pdb 167.061 2026-04-25 06:16:01 na-prot_16200.pdb 240.798 2026-04-25 06:16:31 na-prot_16300.pdb 359.892 2026-04-25 06:17:02 na-prot_16400.pdb 298.913 2026-04-25 06:17:33 na-prot_16500.pdb 494.54 2026-04-25 06:18:03 na-prot_16600.pdb 277.374 2026-04-25 06:18:34 na-prot_16700.pdb 293.668 2026-04-25 06:19:04 na-prot_16800.pdb 234.461 2026-04-25 06:19:35 na-prot_16900.pdb 410.974 2026-04-25 06:20:05 na-prot_17000.pdb 533.991 2026-04-25 06:20:35 na-prot_17100.pdb 349.313 2026-04-25 06:21:06 na-prot_17200.pdb 335.914 2026-04-25 06:21:36 na-prot_17300.pdb 441.765 2026-04-25 06:22:06 na-prot_17400.pdb 377.761 2026-04-25 06:22:36 na-prot_17500.pdb 322.519 2026-04-25 06:23:07 na-prot_17600.pdb 448.609 2026-04-25 06:23:37 na-prot_17700.pdb 592.382 2026-04-25 06:24:08 na-prot_17800.pdb 684.268 2026-04-25 06:24:39 na-prot_17900.pdb 190.428 2026-04-25 06:25:10 na-prot_18000.pdb 233.537 2026-04-25 06:25:41 na-prot_18100.pdb 398.06 2026-04-25 06:26:11 na-prot_18200.pdb 384.077 2026-04-25 06:26:41 na-prot_18300.pdb 314.218 2026-04-25 06:27:12 na-prot_18400.pdb 410.062 2026-04-25 06:27:42 na-prot_18500.pdb 174.699 2026-04-25 06:28:13 na-prot_18600.pdb 166.646 2026-04-25 06:28:43 na-prot_18700.pdb 448.592 2026-04-25 06:29:14 na-prot_18800.pdb 605.634 2026-04-25 06:29:44 na-prot_18900.pdb 368.514 2026-04-25 06:30:14 na-prot_19000.pdb 288.701 2026-04-25 06:30:44 na-prot_19100.pdb 357.329 2026-04-25 06:31:15 na-prot_19200.pdb 266.253 2026-04-25 06:31:45 na-prot_19300.pdb 486.292 2026-04-25 06:32:15 na-prot_19400.pdb 304.452 2026-04-25 06:32:46 na-prot_19500.pdb 214.252 2026-04-25 06:33:16 na-prot_19600.pdb 300.799 2026-04-25 06:33:47 na-prot_19700.pdb 237.458 2026-04-25 06:34:17 na-prot_19800.pdb 447.583 2026-04-25 06:34:48 na-prot_19900.pdb 329.714 2026-04-25 06:35:18 na-prot_20000.pdb 234.002 2026-04-25 06:35:18 DFIRE starts 2026-04-25 06:35:19 na-prot_1000.pdb -41.829420 2026-04-25 06:35:58 na-prot_94.pdb -47.801297 2026-04-25 06:36:38 na-prot_194.pdb -71.678989 2026-04-25 06:37:17 na-prot_294.pdb -48.956087 2026-04-25 06:37:57 na-prot_394.pdb -69.061385 2026-04-25 06:38:36 na-prot_494.pdb -97.933488 2026-04-25 06:39:16 na-prot_594.pdb -54.112656 2026-04-25 06:39:55 na-prot_694.pdb -97.935990 2026-04-25 06:40:36 na-prot_794.pdb -70.043614 2026-04-25 06:41:16 na-prot_894.pdb -43.713351 2026-04-25 06:41:55 na-prot_994.pdb -77.594119 2026-04-25 06:42:35 na-prot_1100.pdb -60.999124 2026-04-25 06:43:15 na-prot_1200.pdb -60.983798 2026-04-25 06:43:54 na-prot_1300.pdb -70.334671 2026-04-25 06:44:33 na-prot_1400.pdb -65.321464 2026-04-25 06:45:13 na-prot_1500.pdb -59.808731 2026-04-25 06:45:52 na-prot_1600.pdb -41.561211 2026-04-25 06:46:32 na-prot_1700.pdb -40.561164 2026-04-25 06:47:11 na-prot_1800.pdb -48.357215 2026-04-25 06:47:51 na-prot_1900.pdb -83.411089 2026-04-25 06:48:31 na-prot_2000.pdb -43.767904 2026-04-25 06:49:11 na-prot_2100.pdb -69.833125 2026-04-25 06:49:51 na-prot_2200.pdb -61.820338 2026-04-25 06:50:31 na-prot_2300.pdb -67.125947 2026-04-25 06:51:12 na-prot_2400.pdb -105.588741 2026-04-25 06:51:51 na-prot_2500.pdb -57.576940 2026-04-25 06:52:31 na-prot_2600.pdb -35.663023 2026-04-25 06:53:10 na-prot_2700.pdb -19.984871 2026-04-25 06:53:50 na-prot_2800.pdb -15.716112 2026-04-25 06:54:29 na-prot_2900.pdb -63.495586 2026-04-25 06:55:09 na-prot_3000.pdb -51.820378 2026-04-25 06:55:48 na-prot_3100.pdb -39.422748 2026-04-25 06:56:27 na-prot_3200.pdb -51.466976 2026-04-25 06:57:07 na-prot_3300.pdb -38.704621 2026-04-25 06:57:48 na-prot_3400.pdb -60.840671 2026-04-25 06:58:28 na-prot_3500.pdb -66.309088 2026-04-25 06:59:08 na-prot_3600.pdb -52.781788 2026-04-25 06:59:47 na-prot_3700.pdb -62.055713 2026-04-25 07:00:26 na-prot_3800.pdb -53.435222 2026-04-25 07:01:06 na-prot_3900.pdb -49.597952 2026-04-25 07:01:46 na-prot_4000.pdb -40.169793 2026-04-25 07:02:25 na-prot_4100.pdb -66.677792 2026-04-25 07:03:05 na-prot_4200.pdb -85.013545 2026-04-25 07:03:44 na-prot_4300.pdb -74.912740 2026-04-25 07:04:24 na-prot_4400.pdb -61.147896 2026-04-25 07:05:03 na-prot_4500.pdb -57.451743 2026-04-25 07:05:42 na-prot_4600.pdb -63.894879 2026-04-25 07:06:22 na-prot_4700.pdb -53.067204 2026-04-25 07:07:02 na-prot_4800.pdb -64.892004 2026-04-25 07:07:40 na-prot_4900.pdb -40.759071 2026-04-25 07:08:20 na-prot_5000.pdb -56.630962 2026-04-25 07:09:01 na-prot_5100.pdb -80.052798 2026-04-25 07:09:41 na-prot_5200.pdb -53.926056 2026-04-25 07:10:20 na-prot_5300.pdb -43.438239 2026-04-25 07:10:59 na-prot_5400.pdb -63.607553 2026-04-25 07:11:39 na-prot_5500.pdb -72.154156 2026-04-25 07:12:21 na-prot_5600.pdb -48.780959 2026-04-25 07:13:02 na-prot_5700.pdb -60.666977 2026-04-25 07:13:42 na-prot_5800.pdb -58.930016 2026-04-25 07:14:22 na-prot_5900.pdb -45.264290 2026-04-25 07:15:02 na-prot_6000.pdb -74.621134 2026-04-25 07:15:41 na-prot_6100.pdb -32.023191 2026-04-25 07:16:21 na-prot_6200.pdb -63.358139 2026-04-25 07:17:00 na-prot_6300.pdb -61.666742 2026-04-25 07:17:39 na-prot_6400.pdb -53.490460 2026-04-25 07:18:19 na-prot_6500.pdb -55.709323 2026-04-25 07:18:58 na-prot_6600.pdb -61.884204 2026-04-25 07:19:38 na-prot_6700.pdb -41.261928 2026-04-25 07:20:17 na-prot_6800.pdb -85.969917 2026-04-25 07:20:57 na-prot_6900.pdb -61.985323 2026-04-25 07:21:37 na-prot_7000.pdb -28.013278 2026-04-25 07:22:16 na-prot_7100.pdb -29.924139 2026-04-25 07:22:56 na-prot_7200.pdb -43.160708 2026-04-25 07:23:36 na-prot_7300.pdb -46.856723 2026-04-25 07:24:14 na-prot_7400.pdb -45.956382 2026-04-25 07:24:54 na-prot_7500.pdb -99.234325 2026-04-25 07:25:34 na-prot_7600.pdb -36.022888 2026-04-25 07:26:14 na-prot_7700.pdb -68.123171 2026-04-25 07:26:53 na-prot_7800.pdb -27.308601 2026-04-25 07:27:33 na-prot_7900.pdb -51.623215 2026-04-25 07:28:12 na-prot_8000.pdb -43.880826 2026-04-25 07:28:51 na-prot_8100.pdb -58.550958 2026-04-25 07:29:30 na-prot_8200.pdb -48.565627 2026-04-25 07:30:09 na-prot_8300.pdb -75.804383 2026-04-25 07:30:49 na-prot_8400.pdb -30.465321 2026-04-25 07:31:28 na-prot_8500.pdb -26.225114 2026-04-25 07:32:07 na-prot_8600.pdb -99.821909 2026-04-25 07:32:46 na-prot_8700.pdb -66.078853 2026-04-25 07:33:26 na-prot_8800.pdb -72.083735 2026-04-25 07:34:06 na-prot_8900.pdb -35.745328 2026-04-25 07:34:45 na-prot_9000.pdb -65.750888 2026-04-25 07:35:25 na-prot_9100.pdb -15.277810 2026-04-25 07:36:05 na-prot_9200.pdb -63.684925 2026-04-25 07:36:44 na-prot_9300.pdb -50.511230 2026-04-25 07:37:24 na-prot_9400.pdb -58.823845 2026-04-25 07:38:04 na-prot_9500.pdb -80.325149 2026-04-25 07:38:42 na-prot_9600.pdb -37.795023 2026-04-25 07:39:21 na-prot_9700.pdb -41.596664 2026-04-25 07:40:00 na-prot_9800.pdb -88.564878 2026-04-25 07:40:40 na-prot_9900.pdb -40.069581 2026-04-25 07:41:19 na-prot_10000.pdb -65.988155 2026-04-25 07:41:58 na-prot_10100.pdb -45.490353 2026-04-25 07:42:38 na-prot_10200.pdb -51.347611 2026-04-25 07:43:18 na-prot_10300.pdb -39.865185 2026-04-25 07:43:57 na-prot_10400.pdb -83.212699 2026-04-25 07:44:36 na-prot_10500.pdb -51.448400 2026-04-25 07:45:15 na-prot_10600.pdb -37.135240 2026-04-25 07:45:55 na-prot_10700.pdb -52.117173 2026-04-25 07:46:34 na-prot_10800.pdb -34.683366 2026-04-25 07:47:13 na-prot_10900.pdb -36.537242 2026-04-25 07:47:52 na-prot_11000.pdb -37.880521 2026-04-25 07:48:32 na-prot_11100.pdb -41.271531 2026-04-25 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0.128914821558 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_17800.pdb 0.983701110626 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_17900.pdb 0.63247964752 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18000.pdb -1.29922656576 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18100.pdb -1.75699234516 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18200.pdb 0.10008954704 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18300.pdb 0.362185103632 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18400.pdb 0.1611679866 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18500.pdb -1.45654339123 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18600.pdb -1.76873910257 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18700.pdb -2.39618853265 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18800.pdb 1.14782441531 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_18900.pdb -0.0366310795084 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19000.pdb -2.2632237403 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19100.pdb -1.46218817774 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19200.pdb 2.2876338479 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19300.pdb 0.355704171817 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19400.pdb -0.493442412511 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19500.pdb 0.436535874119 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19600.pdb -1.53142563534 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19700.pdb -0.0192269477497 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19800.pdb -2.35184852985 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19900.pdb 0.73088175023 2026-04-25 08:46:56 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_20000.pdb 1.83752740996 2026-04-25 08:46:56 [..]93437901746) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19994.pdb', -1.829930230055995) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19995.pdb', -0.1863855895984011) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19996.pdb', 0.1667729345075875) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19997.pdb', 2.084803008142072) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19998.pdb', -1.9497397995756507) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_19999.pdb', -1.5475619194729868) ('/home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_20000.pdb', 1.8375274099580174) 16526.39user 1159.69system 4:56:33elapsed 99%CPU (0avgtext+0avgdata 259448maxresident)k 1964832inputs+11204640outputs (32major+194344561minor)pagefaults 0swaps 2026-04-25 08:46:56 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-04-25 08:46:56 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-04-25 08:46:56 100 best scored structures 2026-04-25 08:46:56 1 na-prot_10999.pdb -7.99225966183 2026-04-25 08:46:56 2 na-prot_229.pdb -7.12539870925 2026-04-25 08:46:56 3 na-prot_12275.pdb -6.83842016663 2026-04-25 08:46:56 4 na-prot_514.pdb -6.59295772853 2026-04-25 08:46:56 5 na-prot_10.pdb -6.5682206341 2026-04-25 08:46:56 6 na-prot_7.pdb -6.53256164921 2026-04-25 08:46:56 7 na-prot_3852.pdb -6.29020126782 2026-04-25 08:46:56 8 na-prot_5521.pdb -6.28363778239 2026-04-25 08:46:56 9 na-prot_5837.pdb -6.25387339047 2026-04-25 08:46:56 10 na-prot_5654.pdb -6.21148124537 2026-04-25 08:46:56 11 na-prot_1493.pdb -6.14420260061 2026-04-25 08:46:56 12 na-prot_9145.pdb -6.1201289114 2026-04-25 08:46:56 13 na-prot_8880.pdb -6.11869117545 2026-04-25 08:46:56 14 na-prot_5343.pdb -6.11038228788 2026-04-25 08:46:56 15 na-prot_7447.pdb -6.08460481255 2026-04-25 08:46:56 16 na-prot_10798.pdb -5.98675664863 2026-04-25 08:46:56 17 na-prot_12118.pdb -5.95708699538 2026-04-25 08:46:56 18 na-prot_3539.pdb -5.94852267758 2026-04-25 08:46:56 19 na-prot_2004.pdb -5.89725921001 2026-04-25 08:46:56 20 na-prot_1708.pdb -5.88308525027 2026-04-25 08:46:56 21 na-prot_130.pdb -5.8754269169 2026-04-25 08:46:56 22 na-prot_13004.pdb -5.84580844413 2026-04-25 08:46:56 23 na-prot_11757.pdb -5.83821785613 2026-04-25 08:46:56 24 na-prot_19942.pdb -5.81179592769 2026-04-25 08:46:56 25 na-prot_2935.pdb -5.77545839744 2026-04-25 08:46:56 26 na-prot_2248.pdb -5.77407279542 2026-04-25 08:46:56 27 na-prot_1321.pdb -5.76497254596 2026-04-25 08:46:56 28 na-prot_19501.pdb -5.75575827112 2026-04-25 08:46:56 29 na-prot_15677.pdb -5.71377030629 2026-04-25 08:46:56 30 na-prot_8512.pdb -5.70413883761 2026-04-25 08:46:56 31 na-prot_4311.pdb -5.70124080952 2026-04-25 08:46:56 32 na-prot_2015.pdb -5.6995218145 2026-04-25 08:46:56 33 na-prot_8449.pdb -5.68557952641 2026-04-25 08:46:56 34 na-prot_4.pdb -5.67956014507 2026-04-25 08:46:56 35 na-prot_15635.pdb -5.67821677003 2026-04-25 08:46:56 36 na-prot_3310.pdb -5.63214150355 2026-04-25 08:46:56 37 na-prot_1770.pdb -5.62856542798 2026-04-25 08:46:56 38 na-prot_50.pdb -5.57056340955 2026-04-25 08:46:56 39 na-prot_199.pdb -5.5651707206 2026-04-25 08:46:56 40 na-prot_16711.pdb -5.56004352514 2026-04-25 08:46:56 41 na-prot_4528.pdb -5.55620339249 2026-04-25 08:46:56 42 na-prot_2396.pdb -5.53599300349 2026-04-25 08:46:56 43 na-prot_2371.pdb -5.53094449561 2026-04-25 08:46:56 44 na-prot_1049.pdb -5.52415010609 2026-04-25 08:46:56 45 na-prot_71.pdb -5.49555230187 2026-04-25 08:46:56 46 na-prot_15802.pdb -5.48621272747 2026-04-25 08:46:56 47 na-prot_4553.pdb -5.47537833008 2026-04-25 08:46:56 48 na-prot_10176.pdb -5.46859673043 2026-04-25 08:46:56 49 na-prot_19841.pdb -5.46673639684 2026-04-25 08:46:56 50 na-prot_5267.pdb -5.45494064747 2026-04-25 08:46:56 51 na-prot_215.pdb -5.45232985971 2026-04-25 08:46:56 52 na-prot_3207.pdb -5.44001977199 2026-04-25 08:46:56 53 na-prot_7666.pdb -5.41642273365 2026-04-25 08:46:56 54 na-prot_165.pdb -5.41390827987 2026-04-25 08:46:56 55 na-prot_10765.pdb -5.40251489842 2026-04-25 08:46:56 56 na-prot_872.pdb -5.38846151258 2026-04-25 08:46:56 57 na-prot_2595.pdb -5.38825036935 2026-04-25 08:46:56 58 na-prot_1667.pdb -5.38630203003 2026-04-25 08:46:56 59 na-prot_108.pdb -5.38568321927 2026-04-25 08:46:56 60 na-prot_2987.pdb -5.38458138675 2026-04-25 08:46:56 61 na-prot_427.pdb -5.3812750758 2026-04-25 08:46:56 62 na-prot_9995.pdb -5.37247407712 2026-04-25 08:46:56 63 na-prot_7974.pdb -5.35172245845 2026-04-25 08:46:56 64 na-prot_207.pdb -5.34831127642 2026-04-25 08:46:56 65 na-prot_657.pdb -5.34380339669 2026-04-25 08:46:56 66 na-prot_8672.pdb -5.34096178399 2026-04-25 08:46:56 67 na-prot_13240.pdb -5.33819510081 2026-04-25 08:46:56 68 na-prot_9813.pdb -5.32880833002 2026-04-25 08:46:56 69 na-prot_1373.pdb -5.32275107335 2026-04-25 08:46:56 70 na-prot_19215.pdb -5.31858053533 2026-04-25 08:46:56 71 na-prot_13833.pdb -5.30162260879 2026-04-25 08:46:56 72 na-prot_16868.pdb -5.27822294832 2026-04-25 08:46:56 73 na-prot_3259.pdb -5.2749332782 2026-04-25 08:46:56 74 na-prot_2462.pdb -5.26137033175 2026-04-25 08:46:56 75 na-prot_2138.pdb -5.25515910792 2026-04-25 08:46:56 76 na-prot_3244.pdb -5.25438493358 2026-04-25 08:46:56 77 na-prot_11674.pdb -5.24606395116 2026-04-25 08:46:56 78 na-prot_12.pdb -5.24472924946 2026-04-25 08:46:56 79 na-prot_3256.pdb -5.22969881426 2026-04-25 08:46:56 80 na-prot_6453.pdb -5.22356572653 2026-04-25 08:46:56 81 na-prot_11593.pdb -5.22008587106 2026-04-25 08:46:56 82 na-prot_1003.pdb -5.2090301083 2026-04-25 08:46:56 83 na-prot_14221.pdb -5.20129680006 2026-04-25 08:46:56 84 na-prot_4604.pdb -5.18684146897 2026-04-25 08:46:56 85 na-prot_973.pdb -5.16707447477 2026-04-25 08:46:56 86 na-prot_18388.pdb -5.16178625663 2026-04-25 08:46:56 87 na-prot_10012.pdb -5.14608739514 2026-04-25 08:46:56 88 na-prot_10880.pdb -5.14574273992 2026-04-25 08:46:56 89 na-prot_6810.pdb -5.141648549 2026-04-25 08:46:56 90 na-prot_5322.pdb -5.13142160366 2026-04-25 08:46:56 91 na-prot_12889.pdb -5.11988552482 2026-04-25 08:46:56 92 na-prot_494.pdb -5.11103174657 2026-04-25 08:46:56 93 na-prot_3067.pdb -5.10296132534 2026-04-25 08:46:56 94 na-prot_19108.pdb -5.07987029509 2026-04-25 08:46:56 95 na-prot_3835.pdb -5.07232871205 2026-04-25 08:46:56 96 na-prot_278.pdb -5.06654591637 2026-04-25 08:46:56 97 na-prot_5293.pdb -5.06086960033 2026-04-25 08:46:56 98 na-prot_15376.pdb -5.05863075318 2026-04-25 08:46:56 99 na-prot_3519.pdb -5.04616713752 2026-04-25 08:46:56 100 na-prot_15265.pdb -5.0444866389 2026-04-25 08:46:56 Chains: A 2026-04-25 08:47:21 100 best scored structures 2026-04-25 08:47:21 GRAMM analysis selected for further analysis: prot-na_15 2026-04-25 08:47:21 Cluster #1 with 100 structures 2026-04-25 08:47:21 1 na-prot_10999.pdb -7.99225966183 2026-04-25 08:47:21 2 na-prot_229.pdb -7.12539870925 2026-04-25 08:47:21 3 na-prot_12275.pdb -6.83842016663 2026-04-25 08:47:21 4 na-prot_514.pdb -6.59295772853 2026-04-25 08:47:21 5 na-prot_10.pdb -6.5682206341 2026-04-25 08:47:21 6 na-prot_7.pdb -6.53256164921 2026-04-25 08:47:21 7 na-prot_3852.pdb -6.29020126782 2026-04-25 08:47:21 8 na-prot_5521.pdb -6.28363778239 2026-04-25 08:47:21 9 na-prot_5837.pdb -6.25387339047 2026-04-25 08:47:21 10 na-prot_5654.pdb -6.21148124537 2026-04-25 08:47:21 11 na-prot_1493.pdb -6.14420260061 2026-04-25 08:47:21 12 na-prot_9145.pdb -6.1201289114 2026-04-25 08:47:21 13 na-prot_8880.pdb -6.11869117545 2026-04-25 08:47:21 14 na-prot_5343.pdb -6.11038228788 2026-04-25 08:47:21 15 na-prot_7447.pdb -6.08460481255 2026-04-25 08:47:21 16 na-prot_10798.pdb -5.98675664863 2026-04-25 08:47:21 17 na-prot_12118.pdb -5.95708699538 2026-04-25 08:47:21 18 na-prot_3539.pdb -5.94852267758 2026-04-25 08:47:21 19 na-prot_2004.pdb -5.89725921001 2026-04-25 08:47:21 20 na-prot_1708.pdb -5.88308525027 2026-04-25 08:47:21 21 na-prot_130.pdb -5.8754269169 2026-04-25 08:47:21 22 na-prot_13004.pdb -5.84580844413 2026-04-25 08:47:21 23 na-prot_11757.pdb -5.83821785613 2026-04-25 08:47:21 24 na-prot_19942.pdb -5.81179592769 2026-04-25 08:47:21 25 na-prot_2935.pdb -5.77545839744 2026-04-25 08:47:21 26 na-prot_2248.pdb -5.77407279542 2026-04-25 08:47:21 27 na-prot_1321.pdb -5.76497254596 2026-04-25 08:47:21 28 na-prot_19501.pdb -5.75575827112 2026-04-25 08:47:21 29 na-prot_15677.pdb -5.71377030629 2026-04-25 08:47:21 30 na-prot_8512.pdb -5.70413883761 2026-04-25 08:47:21 31 na-prot_4311.pdb -5.70124080952 2026-04-25 08:47:21 32 na-prot_2015.pdb -5.6995218145 2026-04-25 08:47:21 33 na-prot_8449.pdb -5.68557952641 2026-04-25 08:47:21 34 na-prot_4.pdb -5.67956014507 2026-04-25 08:47:21 35 na-prot_15635.pdb -5.67821677003 2026-04-25 08:47:21 36 na-prot_3310.pdb -5.63214150355 2026-04-25 08:47:21 37 na-prot_1770.pdb -5.62856542798 2026-04-25 08:47:21 38 na-prot_50.pdb -5.57056340955 2026-04-25 08:47:21 39 na-prot_199.pdb -5.5651707206 2026-04-25 08:47:21 40 na-prot_16711.pdb -5.56004352514 2026-04-25 08:47:21 41 na-prot_4528.pdb -5.55620339249 2026-04-25 08:47:21 42 na-prot_2396.pdb -5.53599300349 2026-04-25 08:47:21 43 na-prot_2371.pdb -5.53094449561 2026-04-25 08:47:21 44 na-prot_1049.pdb -5.52415010609 2026-04-25 08:47:21 45 na-prot_71.pdb -5.49555230187 2026-04-25 08:47:21 46 na-prot_15802.pdb -5.48621272747 2026-04-25 08:47:21 47 na-prot_4553.pdb -5.47537833008 2026-04-25 08:47:21 48 na-prot_10176.pdb -5.46859673043 2026-04-25 08:47:21 49 na-prot_19841.pdb -5.46673639684 2026-04-25 08:47:21 50 na-prot_5267.pdb -5.45494064747 2026-04-25 08:47:21 51 na-prot_215.pdb -5.45232985971 2026-04-25 08:47:21 52 na-prot_3207.pdb -5.44001977199 2026-04-25 08:47:21 53 na-prot_7666.pdb -5.41642273365 2026-04-25 08:47:21 54 na-prot_165.pdb -5.41390827987 2026-04-25 08:47:21 55 na-prot_10765.pdb -5.40251489842 2026-04-25 08:47:21 56 na-prot_872.pdb -5.38846151258 2026-04-25 08:47:21 57 na-prot_2595.pdb -5.38825036935 2026-04-25 08:47:21 58 na-prot_1667.pdb -5.38630203003 2026-04-25 08:47:21 59 na-prot_108.pdb -5.38568321927 2026-04-25 08:47:21 60 na-prot_2987.pdb -5.38458138675 2026-04-25 08:47:21 61 na-prot_427.pdb -5.3812750758 2026-04-25 08:47:21 62 na-prot_9995.pdb -5.37247407712 2026-04-25 08:47:21 63 na-prot_7974.pdb -5.35172245845 2026-04-25 08:47:21 64 na-prot_207.pdb -5.34831127642 2026-04-25 08:47:21 65 na-prot_657.pdb -5.34380339669 2026-04-25 08:47:21 66 na-prot_8672.pdb -5.34096178399 2026-04-25 08:47:21 67 na-prot_13240.pdb -5.33819510081 2026-04-25 08:47:21 68 na-prot_9813.pdb -5.32880833002 2026-04-25 08:47:21 69 na-prot_1373.pdb -5.32275107335 2026-04-25 08:47:21 70 na-prot_19215.pdb -5.31858053533 2026-04-25 08:47:21 71 na-prot_13833.pdb -5.30162260879 2026-04-25 08:47:21 72 na-prot_16868.pdb -5.27822294832 2026-04-25 08:47:21 73 na-prot_3259.pdb -5.2749332782 2026-04-25 08:47:21 74 na-prot_2462.pdb -5.26137033175 2026-04-25 08:47:21 75 na-prot_2138.pdb -5.25515910792 2026-04-25 08:47:21 76 na-prot_3244.pdb -5.25438493358 2026-04-25 08:47:21 77 na-prot_11674.pdb -5.24606395116 2026-04-25 08:47:21 78 na-prot_12.pdb -5.24472924946 2026-04-25 08:47:21 79 na-prot_3256.pdb -5.22969881426 2026-04-25 08:47:21 80 na-prot_6453.pdb -5.22356572653 2026-04-25 08:47:21 81 na-prot_11593.pdb -5.22008587106 2026-04-25 08:47:21 82 na-prot_1003.pdb -5.2090301083 2026-04-25 08:47:21 83 na-prot_14221.pdb -5.20129680006 2026-04-25 08:47:21 84 na-prot_4604.pdb -5.18684146897 2026-04-25 08:47:21 85 na-prot_973.pdb -5.16707447477 2026-04-25 08:47:21 86 na-prot_18388.pdb -5.16178625663 2026-04-25 08:47:21 87 na-prot_10012.pdb -5.14608739514 2026-04-25 08:47:21 88 na-prot_10880.pdb -5.14574273992 2026-04-25 08:47:21 89 na-prot_6810.pdb -5.141648549 2026-04-25 08:47:21 90 na-prot_5322.pdb -5.13142160366 2026-04-25 08:47:21 91 na-prot_12889.pdb -5.11988552482 2026-04-25 08:47:21 92 na-prot_494.pdb -5.11103174657 2026-04-25 08:47:21 93 na-prot_3067.pdb -5.10296132534 2026-04-25 08:47:21 94 na-prot_19108.pdb -5.07987029509 2026-04-25 08:47:21 95 na-prot_3835.pdb -5.07232871205 2026-04-25 08:47:21 96 na-prot_278.pdb -5.06654591637 2026-04-25 08:47:21 97 na-prot_5293.pdb -5.06086960033 2026-04-25 08:47:21 98 na-prot_15376.pdb -5.05863075318 2026-04-25 08:47:21 99 na-prot_3519.pdb -5.04616713752 2026-04-25 08:47:21 100 na-prot_15265.pdb -5.0444866389 2026-04-25 08:47:21 Sent to refinement: clusters_found|na-prot_10999.pdb 2026-04-25 08:47:21 Sent to refinement: clusters_found|na-prot_10999.pdb 2026-04-25 08:47:21 DARS clustering end 2026-04-25 08:47:21 MC (refinement) init 2026-04-25 08:47:21 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/ 2026-04-25 08:47:21 Refinement of #1 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/na-prot_10999.pdb 2026-04-25 08:47:21 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb 2026-04-25 08:52:23 start - parameters: File name /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -218825.05 -1124425.15 -294399.90 1200000.00 1 T -165389.61 -1181712.93 -303676.68 1320000.00 T= 15000.0 K progress 0.1 2 R -243649.59 -1179530.32 -304119.28 1240000.00 T= 14970.59 K progress 0.2 3 T -49975.13 -1142503.34 -307471.78 1400000.00 T= 14955.885 K progress 0.3 4 R -28716.04 -1127159.67 -301556.37 1400000.00 T= 14941.18 K progress 0.4 5 T -146300.12 -1171748.72 -334551.39 1360000.00 T= 14926.475 K progress 0.5 6 R -163288.69 -1256696.05 -346592.64 1440000.00 T= 14911.77 K progress 0.6 7 T -174895.34 -1263502.53 -351392.81 1440000.00 T= 14897.065 K progress 0.7 8 T -404786.14 -1250039.39 -354746.75 1200000.00 T= 14838.245 K progress 0.8 9 R -460827.69 -1283510.63 -337317.06 1160000.00 T= 14823.54 K progress 0.9 10 R -279711.28 -1293753.73 -345957.55 1360000.00 T= 14794.13 K progress 1.0 11 T -594423.03 -1302818.97 -371604.07 1080000.00 T= 14764.72 K progress 1.1 12 R -525104.15 -1314181.73 -370922.42 1160000.00 T= 14617.67 K progress 1.2 13 T -246719.09 -1244370.23 -362348.87 1360000.00 T= 14514.735 K progress 1.3 14 R -213022.16 -1264827.20 -348194.96 1400000.00 T= 14500.03 K progress 1.4 15 T -227599.63 -1279572.76 -348026.87 1400000.00 T= 14485.325 K progress 1.5 16 R -271057.24 -1273443.53 -357613.70 1360000.00 T= 14441.21 K progress 1.6 17 T -320249.49 -1142787.59 -297461.89 1120000.00 T= 14382.39 K progress 1.7 18 R -322893.64 -1150389.01 -292504.64 1120000.00 T= 14367.685 K progress 1.8 19 R -451076.08 -1182155.91 -308920.17 1040000.00 T= 14279.455 K progress 1.9 20 R -132842.62 -1211782.55 -321060.08 1400000.00 T= 14205.93 K progress 2.0 21 R -171908.95 -1151689.33 -300219.62 1280000.00 T= 14176.52 K progress 2.1 22 R 250961.82 -1185538.09 -323500.09 1760000.00 T= 14102.995 K progress 2.2 23 R 318966.05 -1149579.92 -291454.03 1760000.00 T= 14073.585 K progress 2.3 24 T 216566.88 -1174296.12 -289137.00 1680000.00 T= 14029.47 K progress 2.4 25 R 177310.45 -1152253.60 -310435.95 1640000.00 T= 14000.06 K progress 2.5 26 R 227101.11 -1160269.51 -292629.38 1680000.00 T= 13985.355 K progress 2.6 27 T -310244.83 -1229961.33 -320283.50 1240000.00 T= 13941.24 K progress 2.7 28 R -138135.97 -1172735.76 -325400.21 1360000.00 T= 13897.125 K progress 2.8 29 R -87066.96 -1138980.67 -348086.30 1400000.00 T= 13838.305 K progress 2.9 30 R -205163.31 -1152414.11 -332749.20 1280000.00 T= 13823.6 K progress 3.0 31 T -457637.06 -1164570.40 -333066.66 1040000.00 T= 13808.895 K progress 3.1 32 T -500655.72 -1162867.73 -337787.99 1000000.00 T= 13779.485 K progress 3.2 33 R -497082.72 -1159294.73 -337787.99 1000000.00 T= 13676.55 K progress 3.3 34 T -427271.14 -1175438.80 -331832.33 1080000.00 T= 13647.14 K progress 3.4 35 R -495441.64 -1159135.92 -336305.73 1000000.00 T= 13617.73 K progress 3.5 36 R -663874.43 -1163460.51 -340413.92 840000.00 T= 13573.615 K progress 3.6 37 T -616156.60 -1172448.03 -363708.58 920000.00 T= 13294.22 K progress 3.7 38 R -655200.64 -1199572.00 -375628.63 920000.00 T= 13279.515 K progress 3.8 39 T -446940.97 -1187954.04 -338986.93 1080000.00 T= 13264.81 K progress 3.9 40 R -425767.70 -1209796.18 -335971.52 1120000.00 T= 13220.695 K progress 4.0 41 T -536750.55 -1202697.41 -334053.14 1000000.00 T= 13205.99 K progress 4.1 42 R -473595.86 -1189319.42 -324276.44 1040000.00 T= 13147.17 K progress 4.2 43 T -672032.07 -1225123.50 -366908.56 920000.00 T= 13088.35 K progress 4.3 44 R -672032.07 -1225123.50 -366908.56 920000.00 T= 12867.775 K progress 4.4 45 R -675257.66 -1227901.47 -367356.19 920000.00 T= 12853.07 K progress 4.5 46 R -739803.32 -1246554.13 -373249.19 880000.00 T= 12808.955 K progress 4.6 47 R -724152.97 -1234076.88 -370076.09 880000.00 T= 12691.315 K progress 4.7 48 R -732873.82 -1243150.73 -369723.10 880000.00 T= 12426.625 K progress 4.8 49 R -735484.78 -1245761.69 -369723.10 880000.00 T= 12382.51 K progress 4.9 50 T -557887.02 -1141191.98 -336695.03 920000.00 T= 12353.1 K progress 5.0 51 T -289443.16 -1143813.54 -305629.62 1160000.00 T= 12338.395 K progress 5.1 52 T -347542.17 -1102328.08 -325214.08 1080000.00 T= 12323.69 K progress 5.2 53 T -325760.62 -1096267.70 -309492.92 1080000.00 T= 12308.985 K progress 5.3 54 T -331697.04 -1144059.97 -307637.08 1120000.00 T= 12235.46 K progress 5.4 55 T -553681.23 -1230618.96 -363062.27 1040000.00 T= 12220.755 K progress 5.5 56 R -313431.45 -1205922.39 -347509.06 1240000.00 T= 12132.525 K progress 5.6 57 T -545150.45 -1228243.94 -356906.51 1040000.00 T= 12117.82 K progress 5.7 58 R -566540.95 -1241633.10 -364907.86 1040000.00 T= 12088.41 K progress 5.8 59 R -437182.78 -1169039.00 -348143.78 1080000.00 T= 12059.0 K progress 5.9 60 R -398207.50 -1141429.41 -336778.09 1080000.00 T= 12044.295 K progress 6.0 61 T -428797.00 -1122736.37 -346060.64 1040000.00 T= 11985.475 K progress 6.1 62 R -428678.38 -1125186.83 -343491.55 1040000.00 T= 11882.54 K progress 6.2 63 T -295680.21 -1115650.58 -340029.63 1160000.00 T= 11794.31 K progress 6.3 64 R -229826.90 -1101046.12 -328780.78 1200000.00 T= 11750.195 K progress 6.4 65 R -450405.35 -1088052.03 -322353.33 960000.00 T= 11735.49 K progress 6.5 66 R -454962.12 -1114871.33 -340090.79 1000000.00 T= 11706.08 K progress 6.6 67 T -357242.94 -1107194.24 -330048.69 1080000.00 T= 11691.375 K progress 6.7 68 T -497641.40 -1090821.18 -326820.22 920000.00 T= 11573.735 K progress 6.8 69 R -504198.11 -1119101.45 -305096.66 920000.00 T= 11500.21 K progress 6.9 70 T -187272.13 -1104114.14 -323157.99 1240000.00 T= 11132.585 K progress 7.0 71 T -498787.46 -1117562.70 -301224.75 920000.00 T= 11000.24 K progress 7.1 72 R -524447.87 -1139891.03 -304556.84 920000.00 T= 10779.665 K progress 7.2 73 R -357939.17 -1031749.73 -286189.44 960000.00 T= 10735.55 K progress 7.3 74 R -504844.65 -1119462.42 -305382.23 920000.00 T= 10720.845 K progress 7.4 75 R -489185.04 -1112112.57 -297072.47 920000.00 T= 10676.73 K progress 7.5 76 R -562461.87 -1132063.54 -310398.34 880000.00 T= 10647.32 K progress 7.6 77 T -462067.37 -1140120.07 -321947.30 1000000.00 T= 10603.205 K progress 7.7 78 R -292795.63 -1132060.56 -320735.07 1160000.00 T= 10338.515 K progress 7.8 79 T -291925.79 -1096332.41 -315593.38 1120000.00 T= 10264.99 K progress 7.9 80 R -194716.42 -1070940.07 -283776.36 1160000.00 T= 10250.285 K progress 8.0 81 R -416637.05 -1095893.18 -320743.87 1000000.00 T= 10220.875 K progress 8.1 82 R -426582.35 -1100425.58 -326156.78 1000000.00 T= 10162.055 K progress 8.2 83 R -431305.55 -1102646.25 -328659.30 1000000.00 T= 10147.35 K progress 8.3 84 T -492290.24 -1116976.42 -335313.82 960000.00 T= 10044.415 K progress 8.4 85 R -395702.61 -1156894.66 -318807.94 1080000.00 T= 9970.89 K progress 8.5 86 T -394321.42 -1089879.23 -304442.19 1000000.00 T= 9941.48 K progress 8.6 87 T -412481.96 -1159271.88 -333210.08 1080000.00 T= 9912.07 K progress 8.7 88 T -311773.12 -1130016.76 -301756.35 1120000.00 T= 9897.365 K progress 8.8 89 R -405462.17 -1141465.61 -303996.56 1040000.00 T= 9882.66 K progress 8.9 90 R -474007.06 -1159246.29 -314760.77 1000000.00 T= 9853.25 K progress 9.0 91 T -469617.80 -1122753.01 -306864.79 960000.00 T= 9838.545 K progress 9.1 92 R -295331.14 -1119232.10 -296099.05 1120000.00 T= 9470.92 K progress 9.2 93 T -319014.39 -1069708.54 -289305.85 1040000.00 T= 9456.215 K progress 9.3 94 R -359620.81 -1010930.67 -268690.13 920000.00 T= 9426.805 K progress 9.4 95 R -207959.40 -1017988.63 -269970.78 1080000.00 T= 9162.115 K progress 9.5 96 T -441423.42 -1046463.27 -274960.15 880000.00 T= 9147.41 K progress 9.6 97 T -364613.97 -1085894.00 -278719.97 1000000.00 T= 9015.065 K progress 9.7 98 T -308795.81 -1023185.63 -285610.18 1000000.00 T= 8941.54 K progress 9.8 99 T -461756.30 -980465.45 -281290.86 800000.00 T= 8882.72 K progress 9.9 100 T -415134.51 -950939.02 -264195.48 800000.00 T= 8632.735 K progress 10.0 101 R -252132.80 -967042.04 -285090.75 1000000.00 T= 8485.685 K progress 10.1 102 R -328549.38 -1011420.74 -277128.64 960000.00 T= 8470.98 K progress 10.2 103 T -243094.31 -1010739.01 -272355.30 1040000.00 T= 8441.57 K progress 10.3 104 R -260102.71 -1025473.28 -274629.43 1040000.00 T= 8382.75 K progress 10.4 105 R -262829.87 -1055136.36 -287693.51 1080000.00 T= 8309.225 K progress 10.5 106 R -18513.01 -1110433.81 -308079.20 1400000.00 T= 8294.52 K progress 10.6 107 R -8525.66 -1069741.21 -298784.45 1360000.00 T= 8279.815 K progress 10.7 108 T -134754.39 -1041901.28 -292853.11 1200000.00 T= 8250.405 K progress 10.8 109 T -110083.08 -1024733.98 -285349.10 1200000.00 T= 8235.7 K progress 10.9 110 T -120399.06 -1026717.89 -293681.17 1200000.00 T= 8220.995 K progress 11.0 111 T -66705.36 -1112398.06 -314307.30 1360000.00 T= 8088.65 K progress 11.1 112 T -128775.73 -1116244.11 -332531.62 1320000.00 T= 8073.945 K progress 11.2 113 T -260981.15 -1212935.27 -328045.88 1280000.00 T= 8059.24 K progress 11.3 114 R -337985.53 -1147993.31 -349992.21 1160000.00 T= 8029.83 K progress 11.4 115 R -352956.51 -1096659.22 -336297.29 1080000.00 T= 7735.73 K progress 11.5 116 T -335297.80 -1088334.65 -326963.15 1080000.00 T= 7647.5 K progress 11.6 117 R -373209.40 -1154135.44 -339073.96 1120000.00 T= 7618.09 K progress 11.7 118 R -385696.09 -1165582.17 -340113.91 1120000.00 T= 7603.385 K progress 11.8 119 R -486350.96 -1181864.67 -344486.29 1040000.00 T= 7500.45 K progress 11.9 120 R -509731.20 -1194228.47 -355502.73 1040000.00 T= 7265.17 K progress 12.0 121 R -396398.88 -1183994.41 -332404.47 1120000.00 T= 7103.415 K progress 12.1 122 T -332202.49 -1138980.70 -313221.79 1120000.00 T= 6985.775 K progress 12.2 123 T -246660.09 -1089222.06 -317438.03 1160000.00 T= 6926.955 K progress 12.3 124 T -188335.43 -1094958.76 -293376.67 1200000.00 T= 6853.43 K progress 12.4 125 T -194568.42 -1087071.44 -307496.99 1200000.00 T= 6824.02 K progress 12.5 126 R -155642.14 -1090780.36 -304861.77 1240000.00 T= 6735.79 K progress 12.6 127 T -182825.47 -1081192.68 -301632.79 1200000.00 T= 6721.085 K progress 12.7 128 R -187956.13 -1092083.80 -295872.33 1200000.00 T= 6706.38 K progress 12.8 129 T -185643.14 -1112113.96 -313529.17 1240000.00 T= 6676.97 K progress 12.9 130 T -327868.81 -1156498.91 -331369.90 1160000.00 T= 6662.265 K progress 13.0 131 R -621443.45 -1201768.72 -339674.72 920000.00 T= 6632.855 K progress 13.1 132 R -620893.78 -1201219.05 -339674.72 920000.00 T= 6353.46 K progress 13.2 133 R -672589.66 -1237469.42 -355120.24 920000.00 T= 6265.23 K progress 13.3 134 R -634819.90 -1250676.25 -344143.65 960000.00 T= 5779.965 K progress 13.4 135 R -677200.25 -1244474.05 -352726.20 920000.00 T= 5250.585 K progress 13.5 136 R -672934.08 -1238772.77 -354161.32 920000.00 T= 3588.92 K progress 13.6 137 R -629005.16 -1241723.57 -347281.59 960000.00 T= 3324.23 K progress 13.7 138 R -653761.62 -1220370.30 -353391.33 920000.00 T= 3309.525 K progress 13.8 139 R -654122.25 -1220730.92 -353391.33 920000.00 T= 2941.9 K progress 13.9 140 R -653663.34 -1218838.97 -354824.37 920000.00 T= 2603.685 K progress 14.0 141 R -649949.46 -1217148.78 -352800.68 920000.00 T= 2294.88 K progress 14.1 142 R -646423.14 -1215055.51 -351367.64 920000.00 T= 2191.945 K progress 14.2 143 R -646225.68 -1213679.48 -352546.20 920000.00 T= 1030.25 K progress 14.3 144 R -656314.85 -1226491.10 -349823.75 920000.00 T= 839.085 K progress 14.4 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sat Apr 25 08:47:21 2026 ['na-prot_10999.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/na-prot_10999.pdb dir: /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/ file: na-prot_10999.pdb find `pwd` -iname na-prot_10999.pdb copy /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96/prot-na_15/na-prot_10999.pdb to /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/61b39753-c066-4d8c-98ec-2808d2372f96//ref_struc/na-prot_10999/na-prot_10999.pdb run_mc::OK! = stderr empty 2026-04-25 08:52:23 npdock::MC (refinement) end 2026-04-25 08:52:23 npdock::OK 2026-04-25 08:52:23 Set finished status of 61b39753-c066-4d8c-98ec-2808d2372f96