2026-04-30 08:12:04 NPdock start 2026-04-30 08:12:04 ver: server 2026-04-30 08:12:04 mode: 11111 2026-04-30 08:12:04 is RNA? 0 2026-04-30 08:12:04 Interface: prot: '' na: '' 2026-04-30 08:12:04 Curr dir:/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/ 2026-04-30 08:12:04 GRAMM in progress... 2026-04-30 08:12:04 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-04-30 08:47:46 GRAMM done 2026-04-30 08:47:46 DNP scoring in progress... 2026-04-30 08:47:46 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-04-30 08:47:46 QDV-DNP starts 2026-04-30 08:47:46 Show log every 100 structures 2026-04-30 08:47:46 QUASI-DNP starts 2026-04-30 08:47:47 na-prot_1000.pdb -374557.426483 2026-04-30 08:48:06 na-prot_94.pdb -588933.657202 2026-04-30 08:48:26 na-prot_194.pdb -643561.696275 2026-04-30 08:48:45 na-prot_294.pdb -531309.810242 2026-04-30 08:49:03 na-prot_394.pdb -473076.445526 2026-04-30 08:49:21 na-prot_494.pdb -1312370.05907 2026-04-30 08:49:39 na-prot_594.pdb -495932.961765 2026-04-30 08:49:58 na-prot_694.pdb -819206.061447 2026-04-30 08:50:16 na-prot_794.pdb -602748.117991 2026-04-30 08:50:34 na-prot_894.pdb -357219.304614 2026-04-30 08:50:53 na-prot_994.pdb -796571.529355 2026-04-30 08:51:11 na-prot_1100.pdb -406879.212584 2026-04-30 08:51:30 na-prot_1200.pdb -494132.861428 2026-04-30 08:51:49 na-prot_1300.pdb -685801.879928 2026-04-30 08:52:07 na-prot_1400.pdb -591441.316148 2026-04-30 08:52:25 na-prot_1500.pdb -510105.635117 2026-04-30 08:52:44 na-prot_1600.pdb -442903.634619 2026-04-30 08:53:03 na-prot_1700.pdb -317268.437295 2026-04-30 08:53:21 na-prot_1800.pdb -501578.037944 2026-04-30 08:53:39 na-prot_1900.pdb -709225.268177 2026-04-30 08:53:58 na-prot_2000.pdb -372599.881878 2026-04-30 08:54:17 na-prot_2100.pdb -695682.967658 2026-04-30 08:54:35 na-prot_2200.pdb -718342.525708 2026-04-30 08:54:53 na-prot_2300.pdb -680651.542673 2026-04-30 08:55:12 na-prot_2400.pdb -870795.109847 2026-04-30 08:55:30 na-prot_2500.pdb -579942.27068 2026-04-30 08:55:49 na-prot_2600.pdb -355372.40137 2026-04-30 08:56:07 na-prot_2700.pdb -196030.271347 2026-04-30 08:56:26 na-prot_2800.pdb -133181.953688 2026-04-30 08:56:44 na-prot_2900.pdb -566882.121243 2026-04-30 08:57:02 na-prot_3000.pdb -458160.121667 2026-04-30 08:57:20 na-prot_3100.pdb -310921.599688 2026-04-30 08:57:39 na-prot_3200.pdb -534921.958147 2026-04-30 08:57:57 na-prot_3300.pdb -425346.887247 2026-04-30 08:58:16 na-prot_3400.pdb -462371.267177 2026-04-30 08:58:34 na-prot_3500.pdb -662955.345009 2026-04-30 08:58:52 na-prot_3600.pdb -592738.308054 2026-04-30 08:59:10 na-prot_3700.pdb -533374.713575 2026-04-30 08:59:29 na-prot_3800.pdb -407371.103021 2026-04-30 08:59:47 na-prot_3900.pdb -386980.089325 2026-04-30 09:00:06 na-prot_4000.pdb -320773.847517 2026-04-30 09:00:24 na-prot_4100.pdb -722187.276052 2026-04-30 09:00:42 na-prot_4200.pdb -764242.247349 2026-04-30 09:01:03 na-prot_4300.pdb -647744.490152 2026-04-30 09:01:23 na-prot_4400.pdb -624815.609912 2026-04-30 09:01:42 na-prot_4500.pdb -695416.133265 2026-04-30 09:02:01 na-prot_4600.pdb -580845.100447 2026-04-30 09:02:19 na-prot_4700.pdb -647126.195153 2026-04-30 09:02:37 na-prot_4800.pdb -650154.129331 2026-04-30 09:02:56 na-prot_4900.pdb -380356.766779 2026-04-30 09:03:14 na-prot_5000.pdb -462482.486225 2026-04-30 09:03:32 na-prot_5100.pdb -860548.336714 2026-04-30 09:03:50 na-prot_5200.pdb -484089.075342 2026-04-30 09:04:09 na-prot_5300.pdb -353987.529382 2026-04-30 09:04:27 na-prot_5400.pdb -747833.561782 2026-04-30 09:04:45 na-prot_5500.pdb -774443.939433 2026-04-30 09:05:04 na-prot_5600.pdb -650037.208192 2026-04-30 09:05:22 na-prot_5700.pdb -649512.921852 2026-04-30 09:05:40 na-prot_5800.pdb -483945.331682 2026-04-30 09:05:59 na-prot_5900.pdb -516300.678789 2026-04-30 09:06:17 na-prot_6000.pdb -811915.417311 2026-04-30 09:06:35 na-prot_6100.pdb -275365.357826 2026-04-30 09:06:53 na-prot_6200.pdb -587524.016111 2026-04-30 09:07:12 na-prot_6300.pdb -539527.428673 2026-04-30 09:07:30 na-prot_6400.pdb -621242.323923 2026-04-30 09:07:49 na-prot_6500.pdb -641319.790141 2026-04-30 09:08:07 na-prot_6600.pdb -622080.209586 2026-04-30 09:08:25 na-prot_6700.pdb -360303.834805 2026-04-30 09:08:43 na-prot_6800.pdb -675055.489768 2026-04-30 09:09:02 na-prot_6900.pdb -457474.24455 2026-04-30 09:09:20 na-prot_7000.pdb -350312.934449 2026-04-30 09:09:38 na-prot_7100.pdb -264872.408566 2026-04-30 09:09:56 na-prot_7200.pdb -358056.913374 2026-04-30 09:10:14 na-prot_7300.pdb -370910.621356 2026-04-30 09:10:33 na-prot_7400.pdb -513490.739852 2026-04-30 09:10:51 na-prot_7500.pdb -1038583.0335 2026-04-30 09:11:10 na-prot_7600.pdb -315897.511495 2026-04-30 09:11:28 na-prot_7700.pdb -652625.289075 2026-04-30 09:11:47 na-prot_7800.pdb -190202.051754 2026-04-30 09:12:05 na-prot_7900.pdb -519605.586151 2026-04-30 09:12:23 na-prot_8000.pdb -467225.363848 2026-04-30 09:12:41 na-prot_8100.pdb -609544.591571 2026-04-30 09:13:00 na-prot_8200.pdb -611823.2055 2026-04-30 09:13:18 na-prot_8300.pdb -645863.146913 2026-04-30 09:13:36 na-prot_8400.pdb -377109.112917 2026-04-30 09:13:54 na-prot_8500.pdb -280764.09558 2026-04-30 09:14:13 na-prot_8600.pdb -924637.197122 2026-04-30 09:14:31 na-prot_8700.pdb -572773.065871 2026-04-30 09:14:49 na-prot_8800.pdb -588847.777122 2026-04-30 09:15:07 na-prot_8900.pdb -337859.809465 2026-04-30 09:15:26 na-prot_9000.pdb -530657.716629 2026-04-30 09:15:44 na-prot_9100.pdb -91994.3091208 2026-04-30 09:16:02 na-prot_9200.pdb -689764.073101 2026-04-30 09:16:20 na-prot_9300.pdb -376196.17774 2026-04-30 09:16:39 na-prot_9400.pdb -500585.152642 2026-04-30 09:16:57 na-prot_9500.pdb -735284.33394 2026-04-30 09:17:16 na-prot_9600.pdb -378836.125722 2026-04-30 09:17:34 na-prot_9700.pdb -318459.02341 2026-04-30 09:17:52 na-prot_9800.pdb -797746.547592 2026-04-30 09:18:10 na-prot_9900.pdb -521329.977623 2026-04-30 09:18:28 na-prot_10000.pdb -612036.570365 2026-04-30 09:18:46 na-prot_10100.pdb -430112.103787 2026-04-30 09:19:05 na-prot_10200.pdb -467709.132847 2026-04-30 09:19:23 na-prot_10300.pdb -416000.562801 2026-04-30 09:19:41 na-prot_10400.pdb -605068.123558 2026-04-30 09:19:59 na-prot_10500.pdb -412554.73702 2026-04-30 09:20:17 na-prot_10600.pdb -440123.748528 2026-04-30 09:20:36 na-prot_10700.pdb -508180.354585 2026-04-30 09:20:54 na-prot_10800.pdb -319365.718036 2026-04-30 09:21:12 na-prot_10900.pdb -337043.926638 2026-04-30 09:21:30 na-prot_11000.pdb -350829.40662 2026-04-30 09:21:48 na-prot_11100.pdb -426586.972825 2026-04-30 09:22:07 na-prot_11200.pdb -307494.706597 2026-04-30 09:22:25 na-prot_11300.pdb -433055.587757 2026-04-30 09:22:43 na-prot_11400.pdb -406409.362712 2026-04-30 09:23:02 na-prot_11500.pdb -344586.12141 2026-04-30 09:23:20 na-prot_11600.pdb -675432.922747 2026-04-30 09:23:38 na-prot_11700.pdb -391586.361563 2026-04-30 09:23:56 na-prot_11800.pdb -371508.497994 2026-04-30 09:24:14 na-prot_11900.pdb -469553.57043 2026-04-30 09:24:32 na-prot_12000.pdb -960234.471833 2026-04-30 09:24:50 na-prot_12100.pdb -287841.17925 2026-04-30 09:25:09 na-prot_12200.pdb -436986.860514 2026-04-30 09:25:27 na-prot_12300.pdb -555465.816349 2026-04-30 09:25:45 na-prot_12400.pdb -604370.099318 2026-04-30 09:26:03 na-prot_12500.pdb -392097.869348 2026-04-30 09:26:22 na-prot_12600.pdb -490336.185556 2026-04-30 09:26:40 na-prot_12700.pdb -727058.044686 2026-04-30 09:26:58 na-prot_12800.pdb -306580.436491 2026-04-30 09:27:16 na-prot_12900.pdb -159020.69286 2026-04-30 09:27:34 na-prot_13000.pdb -343770.808255 2026-04-30 09:27:52 na-prot_13100.pdb -389326.517895 2026-04-30 09:28:10 na-prot_13200.pdb -692847.66345 2026-04-30 09:28:28 na-prot_13300.pdb -912347.342371 2026-04-30 09:28:46 na-prot_13400.pdb -262364.481826 2026-04-30 09:29:05 na-prot_13500.pdb -192974.901364 2026-04-30 09:29:22 na-prot_13600.pdb -487022.741433 2026-04-30 09:29:41 na-prot_13700.pdb -196536.08208 2026-04-30 09:29:59 na-prot_13800.pdb -494815.69698 2026-04-30 09:30:17 na-prot_13900.pdb -404748.456141 2026-04-30 09:30:35 na-prot_14000.pdb -228402.606846 2026-04-30 09:30:53 na-prot_14100.pdb -209675.074911 2026-04-30 09:31:11 na-prot_14200.pdb -311569.914173 2026-04-30 09:31:29 na-prot_14300.pdb -265164.6541 2026-04-30 09:31:47 na-prot_14400.pdb -349872.414575 2026-04-30 09:32:06 na-prot_14500.pdb -640484.586698 2026-04-30 09:32:24 na-prot_14600.pdb -842998.094042 2026-04-30 09:32:42 na-prot_14700.pdb -361987.591843 2026-04-30 09:33:01 na-prot_14800.pdb -129325.46791 2026-04-30 09:33:19 na-prot_14900.pdb -467953.720014 2026-04-30 09:33:37 na-prot_15000.pdb -232276.301166 2026-04-30 09:33:55 na-prot_15100.pdb -481650.893943 2026-04-30 09:34:13 na-prot_15200.pdb -573343.274253 2026-04-30 09:34:32 na-prot_15300.pdb -373543.889538 2026-04-30 09:34:50 na-prot_15400.pdb -498284.926419 2026-04-30 09:35:08 na-prot_15500.pdb -237260.102356 2026-04-30 09:35:26 na-prot_15600.pdb -251442.709629 2026-04-30 09:35:45 na-prot_15700.pdb -216689.671111 2026-04-30 09:36:03 na-prot_15800.pdb -621209.361288 2026-04-30 09:36:22 na-prot_15900.pdb -318307.312572 2026-04-30 09:36:40 na-prot_16000.pdb -512011.290666 2026-04-30 09:36:58 na-prot_16100.pdb -253362.703583 2026-04-30 09:37:16 na-prot_16200.pdb -455562.657201 2026-04-30 09:37:34 na-prot_16300.pdb -441467.273502 2026-04-30 09:37:52 na-prot_16400.pdb -383974.834055 2026-04-30 09:38:10 na-prot_16500.pdb -247918.620372 2026-04-30 09:38:28 na-prot_16600.pdb -254095.141755 2026-04-30 09:38:46 na-prot_16700.pdb -554577.373179 2026-04-30 09:39:04 na-prot_16800.pdb -332232.869328 2026-04-30 09:39:22 na-prot_16900.pdb -429282.018177 2026-04-30 09:39:40 na-prot_17000.pdb -305441.950284 2026-04-30 09:39:58 na-prot_17100.pdb -379919.767607 2026-04-30 09:40:16 na-prot_17200.pdb -448316.536623 2026-04-30 09:40:34 na-prot_17300.pdb -423242.523213 2026-04-30 09:40:53 na-prot_17400.pdb -606419.937857 2026-04-30 09:41:11 na-prot_17500.pdb -124886.023339 2026-04-30 09:41:29 na-prot_17600.pdb -167401.666815 2026-04-30 09:41:47 na-prot_17700.pdb -595200.034347 2026-04-30 09:42:05 na-prot_17800.pdb -290625.961737 2026-04-30 09:42:23 na-prot_17900.pdb -295896.660103 2026-04-30 09:42:42 na-prot_18000.pdb -587597.341438 2026-04-30 09:43:00 na-prot_18100.pdb -736367.854037 2026-04-30 09:43:18 na-prot_18200.pdb -420349.65045 2026-04-30 09:43:36 na-prot_18300.pdb -381754.740817 2026-04-30 09:43:55 na-prot_18400.pdb -365985.699988 2026-04-30 09:44:13 na-prot_18500.pdb -499414.447077 2026-04-30 09:44:32 na-prot_18600.pdb -380423.143327 2026-04-30 09:44:50 na-prot_18700.pdb -691454.637838 2026-04-30 09:45:08 na-prot_18800.pdb -272711.806238 2026-04-30 09:45:26 na-prot_18900.pdb -406726.807801 2026-04-30 09:45:44 na-prot_19000.pdb -733370.674078 2026-04-30 09:46:02 na-prot_19100.pdb -681822.693011 2026-04-30 09:46:20 na-prot_19200.pdb -121287.132715 2026-04-30 09:46:38 na-prot_19300.pdb -312333.999838 2026-04-30 09:46:56 na-prot_19400.pdb -424965.045947 2026-04-30 09:47:15 na-prot_19500.pdb -299927.588921 2026-04-30 09:47:33 na-prot_19600.pdb -516671.38636 2026-04-30 09:47:51 na-prot_19700.pdb -408273.253831 2026-04-30 09:48:09 na-prot_19800.pdb -641477.885703 2026-04-30 09:48:27 na-prot_19900.pdb -336523.183409 2026-04-30 09:48:46 na-prot_20000.pdb -174226.619238 2026-04-30 09:48:46 Varani starts 2026-04-30 09:48:46 na-prot_1000.pdb 466.989 2026-04-30 09:49:16 na-prot_94.pdb 401.381 2026-04-30 09:49:46 na-prot_194.pdb 753.241 2026-04-30 09:50:17 na-prot_294.pdb 567.26 2026-04-30 09:50:47 na-prot_394.pdb 627.374 2026-04-30 09:51:17 na-prot_494.pdb 380.381 2026-04-30 09:51:48 na-prot_594.pdb 224.604 2026-04-30 09:52:18 na-prot_694.pdb 620.66 2026-04-30 09:52:49 na-prot_794.pdb 509.986 2026-04-30 09:53:19 na-prot_894.pdb 591.833 2026-04-30 09:53:49 na-prot_994.pdb 585.215 2026-04-30 09:54:20 na-prot_1100.pdb 719.849 2026-04-30 09:54:51 na-prot_1200.pdb 708.358 2026-04-30 09:55:21 na-prot_1300.pdb 753.588 2026-04-30 09:55:52 na-prot_1400.pdb 624.173 2026-04-30 09:56:22 na-prot_1500.pdb 475.325 2026-04-30 09:56:53 na-prot_1600.pdb 562.33 2026-04-30 09:57:24 na-prot_1700.pdb 502.358 2026-04-30 09:57:54 na-prot_1800.pdb 528.493 2026-04-30 09:58:25 na-prot_1900.pdb 397.359 2026-04-30 09:58:56 na-prot_2000.pdb 459.738 2026-04-30 09:59:26 na-prot_2100.pdb 554.843 2026-04-30 09:59:56 na-prot_2200.pdb 390.236 2026-04-30 10:00:28 na-prot_2300.pdb 276.338 2026-04-30 10:00:58 na-prot_2400.pdb 495.277 2026-04-30 10:01:28 na-prot_2500.pdb 303.523 2026-04-30 10:01:58 na-prot_2600.pdb 549.819 2026-04-30 10:02:28 na-prot_2700.pdb 309.76 2026-04-30 10:02:59 na-prot_2800.pdb 295.272 2026-04-30 10:03:30 na-prot_2900.pdb 455.315 2026-04-30 10:04:00 na-prot_3000.pdb 392.061 2026-04-30 10:04:30 na-prot_3100.pdb 262.198 2026-04-30 10:05:01 na-prot_3200.pdb 364.602 2026-04-30 10:05:31 na-prot_3300.pdb 340.504 2026-04-30 10:06:02 na-prot_3400.pdb 401.099 2026-04-30 10:06:32 na-prot_3500.pdb 309.821 2026-04-30 10:07:02 na-prot_3600.pdb 178.463 2026-04-30 10:07:33 na-prot_3700.pdb 376.832 2026-04-30 10:08:03 na-prot_3800.pdb 392.766 2026-04-30 10:08:34 na-prot_3900.pdb 454.633 2026-04-30 10:09:05 na-prot_4000.pdb 503.319 2026-04-30 10:09:35 na-prot_4100.pdb 435.014 2026-04-30 10:10:06 na-prot_4200.pdb 740.869 2026-04-30 10:10:36 na-prot_4300.pdb 1014.24 2026-04-30 10:11:07 na-prot_4400.pdb 350.328 2026-04-30 10:11:37 na-prot_4500.pdb 230.582 2026-04-30 10:12:08 na-prot_4600.pdb 357.974 2026-04-30 10:12:38 na-prot_4700.pdb 448.622 2026-04-30 10:13:09 na-prot_4800.pdb 160.225 2026-04-30 10:13:39 na-prot_4900.pdb 389.118 2026-04-30 10:14:10 na-prot_5000.pdb 307.027 2026-04-30 10:14:40 na-prot_5100.pdb 444.85 2026-04-30 10:15:11 na-prot_5200.pdb 472.331 2026-04-30 10:15:40 na-prot_5300.pdb 245.929 2026-04-30 10:16:11 na-prot_5400.pdb 208.16 2026-04-30 10:16:41 na-prot_5500.pdb 379.657 2026-04-30 10:17:12 na-prot_5600.pdb 422.103 2026-04-30 10:17:42 na-prot_5700.pdb 310.187 2026-04-30 10:18:12 na-prot_5800.pdb 279.58 2026-04-30 10:18:43 na-prot_5900.pdb 371.135 2026-04-30 10:19:13 na-prot_6000.pdb 372.495 2026-04-30 10:19:42 na-prot_6100.pdb 367.774 2026-04-30 10:20:12 na-prot_6200.pdb 644.402 2026-04-30 10:20:42 na-prot_6300.pdb 302.929 2026-04-30 10:21:13 na-prot_6400.pdb 280.009 2026-04-30 10:21:43 na-prot_6500.pdb 222.125 2026-04-30 10:22:13 na-prot_6600.pdb 382.451 2026-04-30 10:22:42 na-prot_6700.pdb 336.489 2026-04-30 10:23:12 na-prot_6800.pdb 393.692 2026-04-30 10:23:41 na-prot_6900.pdb 429.765 2026-04-30 10:24:11 na-prot_7000.pdb 483.314 2026-04-30 10:24:40 na-prot_7100.pdb 167.154 2026-04-30 10:25:10 na-prot_7200.pdb 377.196 2026-04-30 10:25:39 na-prot_7300.pdb 391.436 2026-04-30 10:26:09 na-prot_7400.pdb 292.515 2026-04-30 10:26:38 na-prot_7500.pdb 676.908 2026-04-30 10:27:08 na-prot_7600.pdb 315.325 2026-04-30 10:27:37 na-prot_7700.pdb 723.562 2026-04-30 10:28:07 na-prot_7800.pdb 412.322 2026-04-30 10:28:36 na-prot_7900.pdb 469.233 2026-04-30 10:29:06 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10:50:40 na-prot_12400.pdb 643.474 2026-04-30 10:51:10 na-prot_12500.pdb 563.834 2026-04-30 10:51:39 na-prot_12600.pdb 476.383 2026-04-30 10:52:12 na-prot_12700.pdb 480.705 2026-04-30 10:52:46 na-prot_12800.pdb 269.41 2026-04-30 10:53:18 na-prot_12900.pdb 278.201 2026-04-30 10:53:49 na-prot_13000.pdb 545.368 2026-04-30 10:54:20 na-prot_13100.pdb 246.426 2026-04-30 10:54:50 na-prot_13200.pdb 759.047 2026-04-30 10:55:21 na-prot_13300.pdb 325.821 2026-04-30 10:55:51 na-prot_13400.pdb 317.237 2026-04-30 10:56:22 na-prot_13500.pdb 222.564 2026-04-30 10:56:52 na-prot_13600.pdb 170.34 2026-04-30 10:57:23 na-prot_13700.pdb 265.097 2026-04-30 10:57:53 na-prot_13800.pdb 283.207 2026-04-30 10:58:24 na-prot_13900.pdb 519.195 2026-04-30 10:58:54 na-prot_14000.pdb 270.647 2026-04-30 10:59:25 na-prot_14100.pdb 400.183 2026-04-30 10:59:56 na-prot_14200.pdb 316.741 2026-04-30 11:00:26 na-prot_14300.pdb 349.08 2026-04-30 11:00:57 na-prot_14400.pdb 436.07 2026-04-30 11:01:28 na-prot_14500.pdb 469.299 2026-04-30 11:01:58 na-prot_14600.pdb 188.821 2026-04-30 11:02:29 na-prot_14700.pdb 169.678 2026-04-30 11:03:00 na-prot_14800.pdb 208.615 2026-04-30 11:03:30 na-prot_14900.pdb 396.564 2026-04-30 11:04:01 na-prot_15000.pdb 847.823 2026-04-30 11:04:31 na-prot_15100.pdb 111.747 2026-04-30 11:05:01 na-prot_15200.pdb 501.351 2026-04-30 11:05:31 na-prot_15300.pdb 398.563 2026-04-30 11:06:01 na-prot_15400.pdb 436.233 2026-04-30 11:06:32 na-prot_15500.pdb 491.966 2026-04-30 11:07:03 na-prot_15600.pdb 302.833 2026-04-30 11:07:34 na-prot_15700.pdb 256.703 2026-04-30 11:08:06 na-prot_15800.pdb 276.975 2026-04-30 11:08:36 na-prot_15900.pdb 181.889 2026-04-30 11:09:07 na-prot_16000.pdb 448.578 2026-04-30 11:09:37 na-prot_16100.pdb 167.061 2026-04-30 11:10:07 na-prot_16200.pdb 240.798 2026-04-30 11:10:38 na-prot_16300.pdb 359.892 2026-04-30 11:11:08 na-prot_16400.pdb 298.913 2026-04-30 11:11:38 na-prot_16500.pdb 494.54 2026-04-30 11:12:08 na-prot_16600.pdb 277.374 2026-04-30 11:12:39 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2026-04-30 11:23:49 na-prot_18900.pdb 368.514 2026-04-30 11:24:20 na-prot_19000.pdb 288.701 2026-04-30 11:24:50 na-prot_19100.pdb 357.329 2026-04-30 11:25:20 na-prot_19200.pdb 266.253 2026-04-30 11:25:51 na-prot_19300.pdb 486.292 2026-04-30 11:26:22 na-prot_19400.pdb 304.452 2026-04-30 11:26:53 na-prot_19500.pdb 214.252 2026-04-30 11:27:23 na-prot_19600.pdb 300.799 2026-04-30 11:27:54 na-prot_19700.pdb 237.458 2026-04-30 11:28:25 na-prot_19800.pdb 447.583 2026-04-30 11:28:56 na-prot_19900.pdb 329.714 2026-04-30 11:29:27 na-prot_20000.pdb 234.002 2026-04-30 11:29:27 DFIRE starts 2026-04-30 11:29:27 na-prot_1000.pdb -41.829420 2026-04-30 11:30:06 na-prot_94.pdb -47.801297 2026-04-30 11:30:45 na-prot_194.pdb -71.678989 2026-04-30 11:31:24 na-prot_294.pdb -48.956087 2026-04-30 11:32:04 na-prot_394.pdb -69.061385 2026-04-30 11:32:43 na-prot_494.pdb -97.933488 2026-04-30 11:33:23 na-prot_594.pdb -54.112656 2026-04-30 11:34:02 na-prot_694.pdb -97.935990 2026-04-30 11:34:42 na-prot_794.pdb -70.043614 2026-04-30 11:35:21 na-prot_894.pdb -43.713351 2026-04-30 11:36:03 na-prot_994.pdb -77.594119 2026-04-30 11:36:44 na-prot_1100.pdb -60.999124 2026-04-30 11:37:23 na-prot_1200.pdb -60.983798 2026-04-30 11:38:03 na-prot_1300.pdb -70.334671 2026-04-30 11:38:42 na-prot_1400.pdb -65.321464 2026-04-30 11:39:21 na-prot_1500.pdb -59.808731 2026-04-30 11:40:00 na-prot_1600.pdb -41.561211 2026-04-30 11:40:40 na-prot_1700.pdb -40.561164 2026-04-30 11:41:19 na-prot_1800.pdb -48.357215 2026-04-30 11:41:58 na-prot_1900.pdb -83.411089 2026-04-30 11:42:38 na-prot_2000.pdb -43.767904 2026-04-30 11:43:18 na-prot_2100.pdb -69.833125 2026-04-30 11:43:58 na-prot_2200.pdb -61.820338 2026-04-30 11:44:38 na-prot_2300.pdb -67.125947 2026-04-30 11:45:18 na-prot_2400.pdb -105.588741 2026-04-30 11:45:57 na-prot_2500.pdb -57.576940 2026-04-30 11:46:36 na-prot_2600.pdb -35.663023 2026-04-30 11:47:15 na-prot_2700.pdb -19.984871 2026-04-30 11:47:56 na-prot_2800.pdb -15.716112 2026-04-30 11:48:35 na-prot_2900.pdb -63.495586 2026-04-30 11:49:14 na-prot_3000.pdb -51.820378 2026-04-30 11:49:53 na-prot_3100.pdb -39.422748 2026-04-30 11:50:33 na-prot_3200.pdb -51.466976 2026-04-30 11:51:12 na-prot_3300.pdb -38.704621 2026-04-30 11:51:52 na-prot_3400.pdb -60.840671 2026-04-30 11:52:31 na-prot_3500.pdb -66.309088 2026-04-30 11:53:10 na-prot_3600.pdb -52.781788 2026-04-30 11:53:49 na-prot_3700.pdb -62.055713 2026-04-30 11:54:29 na-prot_3800.pdb -53.435222 2026-04-30 11:55:07 na-prot_3900.pdb -49.597952 2026-04-30 11:55:47 na-prot_4000.pdb -40.169793 2026-04-30 11:56:26 na-prot_4100.pdb -66.677792 2026-04-30 11:57:05 na-prot_4200.pdb -85.013545 2026-04-30 11:57:44 na-prot_4300.pdb -74.912740 2026-04-30 11:58:24 na-prot_4400.pdb -61.147896 2026-04-30 11:59:03 na-prot_4500.pdb -57.451743 2026-04-30 11:59:42 na-prot_4600.pdb -63.894879 2026-04-30 12:00:21 na-prot_4700.pdb -53.067204 2026-04-30 12:01:00 na-prot_4800.pdb -64.892004 2026-04-30 12:01:39 na-prot_4900.pdb -40.759071 2026-04-30 12:02:18 na-prot_5000.pdb -56.630962 2026-04-30 12:02:57 na-prot_5100.pdb -80.052798 2026-04-30 12:03:36 na-prot_5200.pdb -53.926056 2026-04-30 12:04:15 na-prot_5300.pdb -43.438239 2026-04-30 12:04:55 na-prot_5400.pdb -63.607553 2026-04-30 12:05:34 na-prot_5500.pdb -72.154156 2026-04-30 12:06:13 na-prot_5600.pdb -48.780959 2026-04-30 12:06:52 na-prot_5700.pdb -60.666977 2026-04-30 12:07:31 na-prot_5800.pdb -58.930016 2026-04-30 12:08:11 na-prot_5900.pdb -45.264290 2026-04-30 12:08:49 na-prot_6000.pdb -74.621134 2026-04-30 12:09:28 na-prot_6100.pdb -32.023191 2026-04-30 12:10:06 na-prot_6200.pdb -63.358139 2026-04-30 12:10:45 na-prot_6300.pdb -61.666742 2026-04-30 12:11:23 na-prot_6400.pdb -53.490460 2026-04-30 12:12:02 na-prot_6500.pdb -55.709323 2026-04-30 12:12:40 na-prot_6600.pdb -61.884204 2026-04-30 12:13:19 na-prot_6700.pdb -41.261928 2026-04-30 12:13:58 na-prot_6800.pdb -85.969917 2026-04-30 12:14:36 na-prot_6900.pdb -61.985323 2026-04-30 12:15:14 na-prot_7000.pdb -28.013278 2026-04-30 12:15:52 na-prot_7100.pdb -29.924139 2026-04-30 12:16:31 na-prot_7200.pdb -43.160708 2026-04-30 12:17:10 na-prot_7300.pdb -46.856723 2026-04-30 12:17:48 na-prot_7400.pdb -45.956382 2026-04-30 12:18:27 na-prot_7500.pdb -99.234325 2026-04-30 12:19:07 na-prot_7600.pdb -36.022888 2026-04-30 12:19:46 na-prot_7700.pdb -68.123171 2026-04-30 12:20:24 na-prot_7800.pdb -27.308601 2026-04-30 12:21:03 na-prot_7900.pdb -51.623215 2026-04-30 12:21:42 na-prot_8000.pdb -43.880826 2026-04-30 12:22:20 na-prot_8100.pdb -58.550958 2026-04-30 12:23:01 na-prot_8200.pdb -48.565627 2026-04-30 12:23:41 na-prot_8300.pdb -75.804383 2026-04-30 12:24:20 na-prot_8400.pdb -30.465321 2026-04-30 12:24:59 na-prot_8500.pdb -26.225114 2026-04-30 12:25:37 na-prot_8600.pdb -99.821909 2026-04-30 12:26:16 na-prot_8700.pdb -66.078853 2026-04-30 12:26:55 na-prot_8800.pdb -72.083735 2026-04-30 12:27:33 na-prot_8900.pdb -35.745328 2026-04-30 12:28:13 na-prot_9000.pdb -65.750888 2026-04-30 12:28:52 na-prot_9100.pdb 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0.128914821558 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_17800.pdb 0.983701110626 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_17900.pdb 0.63247964752 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18000.pdb -1.29922656576 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18100.pdb -1.75699234516 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18200.pdb 0.10008954704 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18300.pdb 0.362185103632 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18400.pdb 0.1611679866 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18500.pdb -1.45654339123 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18600.pdb -1.76873910257 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18700.pdb -2.39618853265 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18800.pdb 1.14782441531 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_18900.pdb -0.0366310795084 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19000.pdb -2.2632237403 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19100.pdb -1.46218817774 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19200.pdb 2.2876338479 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19300.pdb 0.355704171817 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19400.pdb -0.493442412511 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19500.pdb 0.436535874119 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19600.pdb -1.53142563534 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19700.pdb -0.0192269477497 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19800.pdb -2.35184852985 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19900.pdb 0.73088175023 2026-04-30 13:39:22 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_20000.pdb 1.83752740996 2026-04-30 13:39:22 [..]3437901746) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19994.pdb', -1.829930230055995) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19995.pdb', -0.1863855895984011) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19996.pdb', 0.1667729345075875) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19997.pdb', 2.084803008142072) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19998.pdb', -1.9497397995756507) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_19999.pdb', -1.5475619194729868) ('/home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_20000.pdb', 1.8375274099580174) 16175.39user 1079.36system 4:51:35elapsed 98%CPU (0avgtext+0avgdata 259248maxresident)k 13447264inputs+11204720outputs (43major+194191712minor)pagefaults 0swaps 2026-04-30 13:39:22 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-04-30 13:39:22 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-04-30 13:39:22 100 best scored structures 2026-04-30 13:39:22 1 na-prot_10999.pdb -7.99225966183 2026-04-30 13:39:22 2 na-prot_229.pdb -7.12539870925 2026-04-30 13:39:22 3 na-prot_12275.pdb -6.83842016663 2026-04-30 13:39:22 4 na-prot_514.pdb -6.59295772853 2026-04-30 13:39:22 5 na-prot_10.pdb -6.5682206341 2026-04-30 13:39:22 6 na-prot_7.pdb -6.53256164921 2026-04-30 13:39:22 7 na-prot_3852.pdb -6.29020126782 2026-04-30 13:39:22 8 na-prot_5521.pdb -6.28363778239 2026-04-30 13:39:22 9 na-prot_5837.pdb -6.25387339047 2026-04-30 13:39:22 10 na-prot_5654.pdb -6.21148124537 2026-04-30 13:39:22 11 na-prot_1493.pdb -6.14420260061 2026-04-30 13:39:22 12 na-prot_9145.pdb -6.1201289114 2026-04-30 13:39:22 13 na-prot_8880.pdb -6.11869117545 2026-04-30 13:39:22 14 na-prot_5343.pdb -6.11038228788 2026-04-30 13:39:22 15 na-prot_7447.pdb -6.08460481255 2026-04-30 13:39:22 16 na-prot_10798.pdb -5.98675664863 2026-04-30 13:39:22 17 na-prot_12118.pdb -5.95708699538 2026-04-30 13:39:22 18 na-prot_3539.pdb -5.94852267758 2026-04-30 13:39:22 19 na-prot_2004.pdb -5.89725921001 2026-04-30 13:39:22 20 na-prot_1708.pdb -5.88308525027 2026-04-30 13:39:22 21 na-prot_130.pdb -5.8754269169 2026-04-30 13:39:22 22 na-prot_13004.pdb -5.84580844413 2026-04-30 13:39:22 23 na-prot_11757.pdb -5.83821785613 2026-04-30 13:39:22 24 na-prot_19942.pdb -5.81179592769 2026-04-30 13:39:22 25 na-prot_2935.pdb -5.77545839744 2026-04-30 13:39:22 26 na-prot_2248.pdb -5.77407279542 2026-04-30 13:39:22 27 na-prot_1321.pdb -5.76497254596 2026-04-30 13:39:22 28 na-prot_19501.pdb -5.75575827112 2026-04-30 13:39:22 29 na-prot_15677.pdb -5.71377030629 2026-04-30 13:39:22 30 na-prot_8512.pdb -5.70413883761 2026-04-30 13:39:22 31 na-prot_4311.pdb -5.70124080952 2026-04-30 13:39:22 32 na-prot_2015.pdb -5.6995218145 2026-04-30 13:39:22 33 na-prot_8449.pdb -5.68557952641 2026-04-30 13:39:22 34 na-prot_4.pdb -5.67956014507 2026-04-30 13:39:22 35 na-prot_15635.pdb -5.67821677003 2026-04-30 13:39:22 36 na-prot_3310.pdb -5.63214150355 2026-04-30 13:39:22 37 na-prot_1770.pdb -5.62856542798 2026-04-30 13:39:22 38 na-prot_50.pdb -5.57056340955 2026-04-30 13:39:22 39 na-prot_199.pdb -5.5651707206 2026-04-30 13:39:22 40 na-prot_16711.pdb -5.56004352514 2026-04-30 13:39:22 41 na-prot_4528.pdb -5.55620339249 2026-04-30 13:39:22 42 na-prot_2396.pdb -5.53599300349 2026-04-30 13:39:22 43 na-prot_2371.pdb -5.53094449561 2026-04-30 13:39:22 44 na-prot_1049.pdb -5.52415010609 2026-04-30 13:39:22 45 na-prot_71.pdb -5.49555230187 2026-04-30 13:39:22 46 na-prot_15802.pdb -5.48621272747 2026-04-30 13:39:22 47 na-prot_4553.pdb -5.47537833008 2026-04-30 13:39:22 48 na-prot_10176.pdb -5.46859673043 2026-04-30 13:39:22 49 na-prot_19841.pdb -5.46673639684 2026-04-30 13:39:22 50 na-prot_5267.pdb -5.45494064747 2026-04-30 13:39:22 51 na-prot_215.pdb -5.45232985971 2026-04-30 13:39:22 52 na-prot_3207.pdb -5.44001977199 2026-04-30 13:39:22 53 na-prot_7666.pdb -5.41642273365 2026-04-30 13:39:22 54 na-prot_165.pdb -5.41390827987 2026-04-30 13:39:22 55 na-prot_10765.pdb -5.40251489842 2026-04-30 13:39:22 56 na-prot_872.pdb -5.38846151258 2026-04-30 13:39:22 57 na-prot_2595.pdb -5.38825036935 2026-04-30 13:39:22 58 na-prot_1667.pdb -5.38630203003 2026-04-30 13:39:22 59 na-prot_108.pdb -5.38568321927 2026-04-30 13:39:22 60 na-prot_2987.pdb -5.38458138675 2026-04-30 13:39:22 61 na-prot_427.pdb -5.3812750758 2026-04-30 13:39:22 62 na-prot_9995.pdb -5.37247407712 2026-04-30 13:39:22 63 na-prot_7974.pdb -5.35172245845 2026-04-30 13:39:22 64 na-prot_207.pdb -5.34831127642 2026-04-30 13:39:22 65 na-prot_657.pdb -5.34380339669 2026-04-30 13:39:22 66 na-prot_8672.pdb -5.34096178399 2026-04-30 13:39:22 67 na-prot_13240.pdb -5.33819510081 2026-04-30 13:39:22 68 na-prot_9813.pdb -5.32880833002 2026-04-30 13:39:22 69 na-prot_1373.pdb -5.32275107335 2026-04-30 13:39:22 70 na-prot_19215.pdb -5.31858053533 2026-04-30 13:39:22 71 na-prot_13833.pdb -5.30162260879 2026-04-30 13:39:22 72 na-prot_16868.pdb -5.27822294832 2026-04-30 13:39:22 73 na-prot_3259.pdb -5.2749332782 2026-04-30 13:39:22 74 na-prot_2462.pdb -5.26137033175 2026-04-30 13:39:22 75 na-prot_2138.pdb -5.25515910792 2026-04-30 13:39:22 76 na-prot_3244.pdb -5.25438493358 2026-04-30 13:39:22 77 na-prot_11674.pdb -5.24606395116 2026-04-30 13:39:22 78 na-prot_12.pdb -5.24472924946 2026-04-30 13:39:22 79 na-prot_3256.pdb -5.22969881426 2026-04-30 13:39:22 80 na-prot_6453.pdb -5.22356572653 2026-04-30 13:39:22 81 na-prot_11593.pdb -5.22008587106 2026-04-30 13:39:22 82 na-prot_1003.pdb -5.2090301083 2026-04-30 13:39:22 83 na-prot_14221.pdb -5.20129680006 2026-04-30 13:39:22 84 na-prot_4604.pdb -5.18684146897 2026-04-30 13:39:22 85 na-prot_973.pdb -5.16707447477 2026-04-30 13:39:22 86 na-prot_18388.pdb -5.16178625663 2026-04-30 13:39:22 87 na-prot_10012.pdb -5.14608739514 2026-04-30 13:39:22 88 na-prot_10880.pdb -5.14574273992 2026-04-30 13:39:22 89 na-prot_6810.pdb -5.141648549 2026-04-30 13:39:22 90 na-prot_5322.pdb -5.13142160366 2026-04-30 13:39:22 91 na-prot_12889.pdb -5.11988552482 2026-04-30 13:39:22 92 na-prot_494.pdb -5.11103174657 2026-04-30 13:39:22 93 na-prot_3067.pdb -5.10296132534 2026-04-30 13:39:22 94 na-prot_19108.pdb -5.07987029509 2026-04-30 13:39:22 95 na-prot_3835.pdb -5.07232871205 2026-04-30 13:39:22 96 na-prot_278.pdb -5.06654591637 2026-04-30 13:39:22 97 na-prot_5293.pdb -5.06086960033 2026-04-30 13:39:22 98 na-prot_15376.pdb -5.05863075318 2026-04-30 13:39:22 99 na-prot_3519.pdb -5.04616713752 2026-04-30 13:39:22 100 na-prot_15265.pdb -5.0444866389 2026-04-30 13:39:22 Chains: A 2026-04-30 13:39:45 100 best scored structures 2026-04-30 13:39:45 GRAMM analysis selected for further analysis: prot-na_15 2026-04-30 13:39:45 Cluster #1 with 100 structures 2026-04-30 13:39:45 1 na-prot_10999.pdb -7.99225966183 2026-04-30 13:39:45 2 na-prot_229.pdb -7.12539870925 2026-04-30 13:39:45 3 na-prot_12275.pdb -6.83842016663 2026-04-30 13:39:45 4 na-prot_514.pdb -6.59295772853 2026-04-30 13:39:45 5 na-prot_10.pdb -6.5682206341 2026-04-30 13:39:45 6 na-prot_7.pdb -6.53256164921 2026-04-30 13:39:45 7 na-prot_3852.pdb -6.29020126782 2026-04-30 13:39:45 8 na-prot_5521.pdb -6.28363778239 2026-04-30 13:39:45 9 na-prot_5837.pdb -6.25387339047 2026-04-30 13:39:45 10 na-prot_5654.pdb -6.21148124537 2026-04-30 13:39:45 11 na-prot_1493.pdb -6.14420260061 2026-04-30 13:39:45 12 na-prot_9145.pdb -6.1201289114 2026-04-30 13:39:45 13 na-prot_8880.pdb -6.11869117545 2026-04-30 13:39:45 14 na-prot_5343.pdb -6.11038228788 2026-04-30 13:39:45 15 na-prot_7447.pdb -6.08460481255 2026-04-30 13:39:45 16 na-prot_10798.pdb -5.98675664863 2026-04-30 13:39:45 17 na-prot_12118.pdb -5.95708699538 2026-04-30 13:39:45 18 na-prot_3539.pdb -5.94852267758 2026-04-30 13:39:45 19 na-prot_2004.pdb -5.89725921001 2026-04-30 13:39:45 20 na-prot_1708.pdb -5.88308525027 2026-04-30 13:39:45 21 na-prot_130.pdb -5.8754269169 2026-04-30 13:39:45 22 na-prot_13004.pdb -5.84580844413 2026-04-30 13:39:45 23 na-prot_11757.pdb -5.83821785613 2026-04-30 13:39:45 24 na-prot_19942.pdb -5.81179592769 2026-04-30 13:39:45 25 na-prot_2935.pdb -5.77545839744 2026-04-30 13:39:45 26 na-prot_2248.pdb -5.77407279542 2026-04-30 13:39:45 27 na-prot_1321.pdb -5.76497254596 2026-04-30 13:39:45 28 na-prot_19501.pdb -5.75575827112 2026-04-30 13:39:45 29 na-prot_15677.pdb -5.71377030629 2026-04-30 13:39:45 30 na-prot_8512.pdb -5.70413883761 2026-04-30 13:39:45 31 na-prot_4311.pdb -5.70124080952 2026-04-30 13:39:45 32 na-prot_2015.pdb -5.6995218145 2026-04-30 13:39:45 33 na-prot_8449.pdb -5.68557952641 2026-04-30 13:39:45 34 na-prot_4.pdb -5.67956014507 2026-04-30 13:39:45 35 na-prot_15635.pdb -5.67821677003 2026-04-30 13:39:45 36 na-prot_3310.pdb -5.63214150355 2026-04-30 13:39:45 37 na-prot_1770.pdb -5.62856542798 2026-04-30 13:39:45 38 na-prot_50.pdb -5.57056340955 2026-04-30 13:39:45 39 na-prot_199.pdb -5.5651707206 2026-04-30 13:39:45 40 na-prot_16711.pdb -5.56004352514 2026-04-30 13:39:45 41 na-prot_4528.pdb -5.55620339249 2026-04-30 13:39:45 42 na-prot_2396.pdb -5.53599300349 2026-04-30 13:39:45 43 na-prot_2371.pdb -5.53094449561 2026-04-30 13:39:45 44 na-prot_1049.pdb -5.52415010609 2026-04-30 13:39:45 45 na-prot_71.pdb -5.49555230187 2026-04-30 13:39:45 46 na-prot_15802.pdb -5.48621272747 2026-04-30 13:39:45 47 na-prot_4553.pdb -5.47537833008 2026-04-30 13:39:45 48 na-prot_10176.pdb -5.46859673043 2026-04-30 13:39:45 49 na-prot_19841.pdb -5.46673639684 2026-04-30 13:39:45 50 na-prot_5267.pdb -5.45494064747 2026-04-30 13:39:45 51 na-prot_215.pdb -5.45232985971 2026-04-30 13:39:45 52 na-prot_3207.pdb -5.44001977199 2026-04-30 13:39:45 53 na-prot_7666.pdb -5.41642273365 2026-04-30 13:39:45 54 na-prot_165.pdb -5.41390827987 2026-04-30 13:39:45 55 na-prot_10765.pdb -5.40251489842 2026-04-30 13:39:45 56 na-prot_872.pdb -5.38846151258 2026-04-30 13:39:45 57 na-prot_2595.pdb -5.38825036935 2026-04-30 13:39:45 58 na-prot_1667.pdb -5.38630203003 2026-04-30 13:39:45 59 na-prot_108.pdb -5.38568321927 2026-04-30 13:39:45 60 na-prot_2987.pdb -5.38458138675 2026-04-30 13:39:45 61 na-prot_427.pdb -5.3812750758 2026-04-30 13:39:45 62 na-prot_9995.pdb -5.37247407712 2026-04-30 13:39:45 63 na-prot_7974.pdb -5.35172245845 2026-04-30 13:39:45 64 na-prot_207.pdb -5.34831127642 2026-04-30 13:39:45 65 na-prot_657.pdb -5.34380339669 2026-04-30 13:39:45 66 na-prot_8672.pdb -5.34096178399 2026-04-30 13:39:45 67 na-prot_13240.pdb -5.33819510081 2026-04-30 13:39:45 68 na-prot_9813.pdb -5.32880833002 2026-04-30 13:39:45 69 na-prot_1373.pdb -5.32275107335 2026-04-30 13:39:45 70 na-prot_19215.pdb -5.31858053533 2026-04-30 13:39:45 71 na-prot_13833.pdb -5.30162260879 2026-04-30 13:39:45 72 na-prot_16868.pdb -5.27822294832 2026-04-30 13:39:45 73 na-prot_3259.pdb -5.2749332782 2026-04-30 13:39:45 74 na-prot_2462.pdb -5.26137033175 2026-04-30 13:39:45 75 na-prot_2138.pdb -5.25515910792 2026-04-30 13:39:45 76 na-prot_3244.pdb -5.25438493358 2026-04-30 13:39:45 77 na-prot_11674.pdb -5.24606395116 2026-04-30 13:39:45 78 na-prot_12.pdb -5.24472924946 2026-04-30 13:39:45 79 na-prot_3256.pdb -5.22969881426 2026-04-30 13:39:45 80 na-prot_6453.pdb -5.22356572653 2026-04-30 13:39:45 81 na-prot_11593.pdb -5.22008587106 2026-04-30 13:39:45 82 na-prot_1003.pdb -5.2090301083 2026-04-30 13:39:45 83 na-prot_14221.pdb -5.20129680006 2026-04-30 13:39:45 84 na-prot_4604.pdb -5.18684146897 2026-04-30 13:39:45 85 na-prot_973.pdb -5.16707447477 2026-04-30 13:39:45 86 na-prot_18388.pdb -5.16178625663 2026-04-30 13:39:45 87 na-prot_10012.pdb -5.14608739514 2026-04-30 13:39:45 88 na-prot_10880.pdb -5.14574273992 2026-04-30 13:39:45 89 na-prot_6810.pdb -5.141648549 2026-04-30 13:39:45 90 na-prot_5322.pdb -5.13142160366 2026-04-30 13:39:45 91 na-prot_12889.pdb -5.11988552482 2026-04-30 13:39:45 92 na-prot_494.pdb -5.11103174657 2026-04-30 13:39:45 93 na-prot_3067.pdb -5.10296132534 2026-04-30 13:39:45 94 na-prot_19108.pdb -5.07987029509 2026-04-30 13:39:45 95 na-prot_3835.pdb -5.07232871205 2026-04-30 13:39:45 96 na-prot_278.pdb -5.06654591637 2026-04-30 13:39:45 97 na-prot_5293.pdb -5.06086960033 2026-04-30 13:39:45 98 na-prot_15376.pdb -5.05863075318 2026-04-30 13:39:45 99 na-prot_3519.pdb -5.04616713752 2026-04-30 13:39:45 100 na-prot_15265.pdb -5.0444866389 2026-04-30 13:39:45 Sent to refinement: clusters_found|na-prot_10999.pdb 2026-04-30 13:39:45 Sent to refinement: clusters_found|na-prot_10999.pdb 2026-04-30 13:39:45 DARS clustering end 2026-04-30 13:39:45 MC (refinement) init 2026-04-30 13:39:45 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/ 2026-04-30 13:39:45 Refinement of #1 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/na-prot_10999.pdb 2026-04-30 13:39:45 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb 2026-04-30 13:44:47 start - parameters: File name /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//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/67f1f410-05cb-479e-918d-4b5614a2935b//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 R -163852.08 -1174588.77 -309263.31 1320000.00 T= 14985.295 K progress 0.1 2 R -122573.56 -1166410.29 -316163.26 1360000.00 T= 14955.885 K progress 0.2 3 T -465158.51 -1209522.67 -295635.84 1040000.00 T= 14941.18 K progress 0.3 4 T -331062.06 -1190133.65 -300928.41 1160000.00 T= 14764.72 K progress 0.4 5 T -332405.41 -1251013.10 -361392.30 1280000.00 T= 14735.31 K progress 0.5 6 T -220629.95 -1204022.00 -336607.95 1320000.00 T= 14720.605 K progress 0.6 7 R -207107.61 -1186268.60 -340839.01 1320000.00 T= 14705.9 K progress 0.7 8 T 42031.16 -1189610.35 -328358.49 1560000.00 T= 14691.195 K progress 0.8 9 R 4805.21 -1219308.16 -335886.64 1560000.00 T= 14661.785 K progress 0.9 10 T 54256.51 -1095743.08 -330000.41 1480000.00 T= 14647.08 K progress 1.0 11 R 77231.96 -1112785.20 -329982.84 1520000.00 T= 14617.67 K progress 1.1 12 R 119234.25 -1169869.21 -310896.54 1600000.00 T= 14588.26 K progress 1.2 13 T 123047.52 -1067263.83 -289688.65 1480000.00 T= 14558.85 K progress 1.3 14 R 113603.61 -1068011.02 -298385.37 1480000.00 T= 14514.735 K progress 1.4 15 T -59059.79 -1122042.18 -297017.61 1360000.00 T= 14500.03 K progress 1.5 16 R -111742.83 -1143260.03 -288482.80 1320000.00 T= 14470.62 K progress 1.6 17 R -21560.66 -1172549.81 -329010.85 1480000.00 T= 14441.21 K progress 1.7 18 T -389516.12 -1112299.11 -317217.01 1040000.00 T= 14426.505 K progress 1.8 19 R -256286.81 -1145043.41 -311243.40 1200000.00 T= 14352.98 K progress 1.9 20 T -228897.46 -1191697.74 -317199.72 1280000.00 T= 14323.57 K progress 2.0 21 T -229931.90 -1252803.55 -337128.36 1360000.00 T= 14294.16 K progress 2.1 22 R -361814.14 -1180070.61 -341743.53 1160000.00 T= 14279.455 K progress 2.2 23 R -516825.33 -1248059.05 -348766.28 1080000.00 T= 14250.045 K progress 2.3 24 R -484483.35 -1272811.91 -371671.44 1160000.00 T= 14117.7 K progress 2.4 25 R -546222.04 -1285974.01 -380248.03 1120000.00 T= 14088.29 K progress 2.5 26 R -405380.19 -1285475.27 -359904.92 1240000.00 T= 13808.895 K progress 2.6 27 R -385886.30 -1268640.61 -357245.69 1240000.00 T= 13779.485 K progress 2.7 28 R -428905.32 -1257274.39 -331630.94 1160000.00 T= 13647.14 K progress 2.8 29 R -318307.38 -1254542.29 -343765.09 1280000.00 T= 13558.91 K progress 2.9 30 R -317685.81 -1256276.41 -341409.40 1280000.00 T= 13514.795 K progress 3.0 31 R -240672.88 -1241723.32 -358949.56 1360000.00 T= 13500.09 K progress 3.1 32 T -335371.74 -1318824.64 -336547.10 1320000.00 T= 13485.385 K progress 3.2 33 R -365369.53 -1343005.02 -342364.51 1320000.00 T= 13470.68 K progress 3.3 34 R -629628.30 -1320730.60 -348897.70 1040000.00 T= 13455.975 K progress 3.4 35 T -539599.08 -1292278.76 -367320.32 1120000.00 T= 13308.925 K progress 3.5 36 T -456445.97 -1218471.30 -357974.67 1120000.00 T= 13235.4 K progress 3.6 37 R -653064.90 -1223878.34 -349186.56 920000.00 T= 13176.58 K progress 3.7 38 R -532053.26 -1286543.15 -365510.11 1120000.00 T= 13132.465 K progress 3.8 39 R -618280.89 -1332349.57 -365931.32 1080000.00 T= 13103.055 K progress 3.9 40 R -615509.49 -1328879.64 -366629.85 1080000.00 T= 12882.48 K progress 4.0 41 R -588711.28 -1331115.51 -377595.76 1120000.00 T= 12867.775 K progress 4.1 42 R -588486.04 -1335254.10 -373231.95 1120000.00 T= 12823.66 K progress 4.2 43 R -604751.71 -1348002.49 -376749.22 1120000.00 T= 12750.135 K progress 4.3 44 R -601933.25 -1345946.26 -375986.99 1120000.00 T= 12706.02 K progress 4.4 45 T -561841.72 -1328379.83 -353461.89 1120000.00 T= 12647.2 K progress 4.5 46 R -602650.68 -1323779.42 -358871.26 1080000.00 T= 12573.675 K progress 4.6 47 R -596883.01 -1311212.66 -365670.35 1080000.00 T= 12397.215 K progress 4.7 48 T -601675.94 -1329900.38 -351775.56 1080000.00 T= 12382.51 K progress 4.8 49 R -554052.07 -1322286.19 -351765.88 1120000.00 T= 12367.805 K progress 4.9 50 R -550129.89 -1318248.60 -351881.29 1120000.00 T= 12206.05 K progress 5.0 51 R -548895.06 -1317013.77 -351881.29 1120000.00 T= 12147.23 K progress 5.1 52 T -589235.16 -1333725.72 -375509.44 1120000.00 T= 11911.95 K progress 5.2 53 R -660300.42 -1330631.63 -369668.79 1040000.00 T= 11853.13 K progress 5.3 54 T -631880.18 -1328038.55 -343841.63 1040000.00 T= 11764.9 K progress 5.4 55 R -645687.77 -1336488.12 -349199.65 1040000.00 T= 11632.555 K progress 5.5 56 R -645687.77 -1336488.12 -349199.65 1040000.00 T= 11514.915 K progress 5.6 57 R -436552.16 -1315867.78 -360684.38 1240000.00 T= 11470.8 K progress 5.7 58 T -380629.07 -1306301.55 -394327.53 1320000.00 T= 11441.39 K progress 5.8 59 T -239303.62 -1235228.86 -324074.76 1320000.00 T= 11382.57 K progress 5.9 60 T -354962.55 -1265813.27 -369149.29 1280000.00 T= 11367.865 K progress 6.0 61 T -216622.56 -1295280.34 -361342.23 1440000.00 T= 11338.455 K progress 6.1 62 R -98364.39 -1155385.86 -302978.53 1360000.00 T= 11323.75 K progress 6.2 63 R -160942.11 -1229118.11 -331824.00 1400000.00 T= 11309.045 K progress 6.3 64 R -268885.33 -1187888.74 -320996.58 1240000.00 T= 11176.7 K progress 6.4 65 R -268173.38 -1187176.80 -320996.58 1240000.00 T= 11117.88 K progress 6.5 66 R -255607.59 -1253597.19 -322010.39 1320000.00 T= 11103.175 K progress 6.6 67 R -355902.22 -1248418.38 -347483.84 1240000.00 T= 11059.06 K progress 6.7 68 R -339903.19 -1220977.07 -358926.11 1240000.00 T= 10970.83 K progress 6.8 69 R -90791.78 -1189867.16 -340924.62 1440000.00 T= 10912.01 K progress 6.9 70 R -103259.10 -1197219.51 -346039.60 1440000.00 T= 10867.895 K progress 7.0 71 R -345935.39 -1228263.07 -357672.32 1240000.00 T= 10823.78 K progress 7.1 72 R -336712.50 -1217605.03 -359107.47 1240000.00 T= 10632.615 K progress 7.2 73 R -181301.07 -1177765.12 -323535.95 1320000.00 T= 10588.5 K progress 7.3 74 R -176511.85 -1287691.64 -328820.21 1440000.00 T= 10514.975 K progress 7.4 75 R -259848.96 -1257424.08 -322424.89 1320000.00 T= 10485.565 K progress 7.5 76 T 7043.48 -1223058.70 -329897.83 1560000.00 T= 10470.86 K progress 7.6 77 R 4520.96 -1222690.73 -332788.32 1560000.00 T= 10441.45 K progress 7.7 78 R -69065.86 -1163514.79 -305551.06 1400000.00 T= 10353.22 K progress 7.8 79 R -120882.36 -1197170.07 -323712.29 1400000.00 T= 10309.105 K progress 7.9 80 R -335015.94 -1259440.30 -355575.64 1280000.00 T= 10220.875 K progress 8.0 81 R -217961.68 -1288669.47 -369292.21 1440000.00 T= 10191.465 K progress 8.1 82 T -190267.59 -1292045.58 -338222.01 1440000.00 T= 10132.645 K progress 8.2 83 R -364434.92 -1307644.44 -336790.48 1280000.00 T= 10117.94 K progress 8.3 84 R -417851.89 -1306139.45 -351712.44 1240000.00 T= 9926.775 K progress 8.4 85 R -418663.50 -1302741.50 -355922.00 1240000.00 T= 9867.955 K progress 8.5 86 R -380468.67 -1303626.02 -356842.64 1280000.00 T= 9735.61 K progress 8.6 87 R -247632.84 -1294334.24 -353298.60 1400000.00 T= 9544.445 K progress 8.7 88 R -247632.84 -1294334.24 -353298.60 1400000.00 T= 9515.035 K progress 8.8 89 R -347164.63 -1276860.25 -350304.38 1280000.00 T= 9441.51 K progress 8.9 90 R -403531.60 -1291574.81 -351956.78 1240000.00 T= 9235.64 K progress 9.0 91 R -363107.37 -1286203.01 -356904.35 1280000.00 T= 9191.525 K progress 9.1 92 T -384961.72 -1305763.28 -359198.44 1280000.00 T= 9162.115 K progress 9.2 93 R -349164.49 -1343687.07 -365477.42 1360000.00 T= 8868.015 K progress 9.3 94 R -384961.72 -1305763.28 -359198.44 1280000.00 T= 8735.67 K progress 9.4 95 T -389225.28 -1307647.70 -361577.57 1280000.00 T= 8647.44 K progress 9.5 96 R -385648.11 -1305899.18 -359748.93 1280000.00 T= 8573.915 K progress 9.6 97 R -400193.78 -1327351.76 -352842.02 1280000.00 T= 8368.045 K progress 9.7 98 T -329554.20 -1345205.17 -344349.03 1360000.00 T= 8323.93 K progress 9.8 99 R -366298.86 -1375110.66 -351188.19 1360000.00 T= 8147.47 K progress 9.9 100 R -462253.99 -1368633.51 -373620.48 1280000.00 T= 8132.765 K progress 10.0 101 R -485942.71 -1367232.23 -358710.49 1240000.00 T= 8059.24 K progress 10.1 102 R -546169.60 -1344761.05 -361408.55 1160000.00 T= 7926.895 K progress 10.2 103 T -588699.36 -1348968.80 -359730.56 1120000.00 T= 7735.73 K progress 10.3 104 T -502966.88 -1307545.21 -355421.67 1160000.00 T= 7676.91 K progress 10.4 105 R -537869.20 -1334088.55 -363780.65 1160000.00 T= 7338.695 K progress 10.5 106 R -549598.94 -1344492.89 -365106.05 1160000.00 T= 7265.17 K progress 10.6 107 R -567466.62 -1332135.71 -355330.91 1120000.00 T= 7191.645 K progress 10.7 108 R -548498.32 -1344234.99 -364263.33 1160000.00 T= 7103.415 K progress 10.8 109 R -533579.57 -1327696.81 -365882.76 1160000.00 T= 6912.25 K progress 10.9 110 R -445752.73 -1319714.51 -366038.22 1240000.00 T= 6676.97 K progress 11.0 111 R -444762.66 -1325787.46 -358975.19 1240000.00 T= 6544.625 K progress 11.1 112 R -548790.01 -1339689.25 -369100.77 1160000.00 T= 6500.51 K progress 11.2 113 T -342029.69 -1269768.74 -352260.95 1280000.00 T= 6382.87 K progress 11.3 114 R -291002.94 -1235220.89 -335782.05 1280000.00 T= 6353.46 K progress 11.4 115 T -400812.40 -1281462.25 -359350.14 1240000.00 T= 6294.64 K progress 11.5 116 T -289656.06 -1197177.38 -332478.68 1240000.00 T= 6279.935 K progress 11.6 117 R -366154.14 -1126598.47 -319555.67 1080000.00 T= 6250.525 K progress 11.7 118 R -437796.92 -1178901.48 -338895.44 1080000.00 T= 6221.115 K progress 11.8 119 R -434205.64 -1181880.59 -332325.05 1080000.00 T= 6103.475 K progress 11.9 120 R -437654.69 -1179079.48 -338575.21 1080000.00 T= 5912.31 K progress 12.0 121 R -434205.64 -1181880.59 -332325.05 1080000.00 T= 5706.44 K progress 12.1 122 T -618237.26 -1165737.06 -332500.20 880000.00 T= 5677.03 K progress 12.2 123 R -616062.51 -1160170.13 -335892.37 880000.00 T= 5529.98 K progress 12.3 124 R -614697.35 -1162197.15 -332500.20 880000.00 T= 5500.57 K progress 12.4 125 T -635120.19 -1139507.17 -335613.02 840000.00 T= 5279.995 K progress 12.5 126 R -615304.34 -1124710.40 -330593.95 840000.00 T= 5265.29 K progress 12.6 127 R -584089.18 -1198635.78 -345453.40 960000.00 T= 4897.665 K progress 12.7 128 R -583398.42 -1203711.81 -339686.61 960000.00 T= 4794.73 K progress 12.8 129 R -581079.42 -1196635.45 -344443.97 960000.00 T= 4750.615 K progress 12.9 130 R -564127.06 -1181108.50 -343018.57 960000.00 T= 4632.975 K progress 13.0 131 R -586146.96 -1201225.03 -344921.93 960000.00 T= 4324.17 K progress 13.1 132 R -616161.48 -1125567.54 -330593.95 840000.00 T= 3868.315 K progress 13.2 133 R -615688.80 -1125094.85 -330593.95 840000.00 T= 3809.495 K progress 13.3 134 R -636857.73 -1137724.59 -339133.15 840000.00 T= 3735.97 K progress 13.4 135 R -632247.60 -1204084.05 -348163.56 920000.00 T= 3677.15 K progress 13.5 136 R -632247.60 -1204084.05 -348163.56 920000.00 T= 3500.69 K progress 13.6 137 R -619425.94 -1158988.65 -340437.29 880000.00 T= 3236.0 K progress 13.7 138 T -598424.40 -1128746.30 -309678.10 840000.00 T= 3206.59 K progress 13.8 139 R -592697.30 -1123845.59 -308851.71 840000.00 T= 3177.18 K progress 13.9 140 T -595136.61 -1142182.15 -332954.46 880000.00 T= 1324.35 K progress 14.0 141 R -600034.49 -1151350.67 -328683.83 880000.00 T= 721.445 K progress 14.1 142 R -608090.50 -1154549.20 -333541.30 880000.00 T= 618.51 K progress 14.2 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Thu Apr 30 13:39:45 2026 ['na-prot_10999.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/na-prot_10999.pdb dir: /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/ file: na-prot_10999.pdb find `pwd` -iname na-prot_10999.pdb copy /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b/prot-na_15/na-prot_10999.pdb to /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//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/67f1f410-05cb-479e-918d-4b5614a2935b//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/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb run_mc::OK! = stderr empty 2026-04-30 13:44:47 npdock::MC (refinement) end 2026-04-30 13:44:47 npdock::OK 2026-04-30 13:44:47 Set finished status of 67f1f410-05cb-479e-918d-4b5614a2935b