2026-07-24 06:40:02 NPdock start 2026-07-24 06:40:02 ver: server 2026-07-24 06:40:02 mode: 11111 2026-07-24 06:40:02 is RNA? 0 2026-07-24 06:40:02 Interface: prot: '' na: '' 2026-07-24 06:40:02 Curr dir:/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/ 2026-07-24 06:40:02 GRAMM in progress... 2026-07-24 06:40:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-07-24 07:48:28 GRAMM done 2026-07-24 07:48:28 DNP scoring in progress... 2026-07-24 07:48:28 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-07-24 07:48:28 QDV-DNP starts 2026-07-24 07:48:28 Show log every 100 structures 2026-07-24 07:48:28 QUASI-DNP starts 2026-07-24 07:48:29 na-prot_1000.pdb -672669.3459 2026-07-24 07:48:41 na-prot_94.pdb -701379.181152 2026-07-24 07:48:53 na-prot_194.pdb -562659.577241 2026-07-24 07:49:05 na-prot_294.pdb -532241.211247 2026-07-24 07:49:17 na-prot_394.pdb -683301.242718 2026-07-24 07:49:29 na-prot_494.pdb -660508.512726 2026-07-24 07:49:41 na-prot_594.pdb -668066.165708 2026-07-24 07:49:53 na-prot_694.pdb -701856.950145 2026-07-24 07:50:06 na-prot_794.pdb -583387.414931 2026-07-24 07:50:18 na-prot_894.pdb -805083.063988 2026-07-24 07:50:30 na-prot_994.pdb -578257.969668 2026-07-24 07:50:42 na-prot_1100.pdb -485948.590057 2026-07-24 07:50:55 na-prot_1200.pdb -758076.361374 2026-07-24 07:51:07 na-prot_1300.pdb -532323.95513 2026-07-24 07:51:20 na-prot_1400.pdb -534845.13555 2026-07-24 07:51:32 na-prot_1500.pdb -730221.154282 2026-07-24 07:51:45 na-prot_1600.pdb -588569.982585 2026-07-24 07:51:57 na-prot_1700.pdb -665934.05834 2026-07-24 07:52:10 na-prot_1800.pdb -659230.817858 2026-07-24 07:52:22 na-prot_1900.pdb -519588.556743 2026-07-24 07:52:35 na-prot_2000.pdb -600577.613227 2026-07-24 07:52:47 na-prot_2100.pdb -791961.948423 2026-07-24 07:52:59 na-prot_2200.pdb -554042.716323 2026-07-24 07:53:12 na-prot_2300.pdb -831004.270543 2026-07-24 07:53:25 na-prot_2400.pdb -436572.164797 2026-07-24 07:53:38 na-prot_2500.pdb -536685.126213 2026-07-24 07:53:50 na-prot_2600.pdb -724703.251115 2026-07-24 07:54:03 na-prot_2700.pdb -520972.788238 2026-07-24 07:54:16 na-prot_2800.pdb -375902.160044 2026-07-24 07:54:28 na-prot_2900.pdb -941360.940568 2026-07-24 07:54:41 na-prot_3000.pdb -662761.676154 2026-07-24 07:54:54 na-prot_3100.pdb -627521.225805 2026-07-24 07:55:06 na-prot_3200.pdb -448226.211559 2026-07-24 07:55:19 na-prot_3300.pdb -744100.250185 2026-07-24 07:55:32 na-prot_3400.pdb -502093.189424 2026-07-24 07:55:44 na-prot_3500.pdb -618801.050723 2026-07-24 07:55:57 na-prot_3600.pdb -488883.724258 2026-07-24 07:56:10 na-prot_3700.pdb -561787.103057 2026-07-24 07:56:23 na-prot_3800.pdb -427135.566751 2026-07-24 07:56:35 na-prot_3900.pdb -470385.71306 2026-07-24 07:56:48 na-prot_4000.pdb -574462.936007 2026-07-24 07:57:01 na-prot_4100.pdb -523636.711669 2026-07-24 07:57:14 na-prot_4200.pdb -537105.164155 2026-07-24 07:57:26 na-prot_4300.pdb -602295.16211 2026-07-24 07:57:39 na-prot_4400.pdb -415262.557925 2026-07-24 07:57:52 na-prot_4500.pdb -587016.628115 2026-07-24 07:58:05 na-prot_4600.pdb -380179.170504 2026-07-24 07:58:17 na-prot_4700.pdb -647257.754917 2026-07-24 07:58:30 na-prot_4800.pdb -580496.424206 2026-07-24 07:58:43 na-prot_4900.pdb -532644.231323 2026-07-24 07:58:56 na-prot_5000.pdb -751059.863244 2026-07-24 07:59:08 na-prot_5100.pdb -640050.481551 2026-07-24 07:59:21 na-prot_5200.pdb -341238.791679 2026-07-24 07:59:34 na-prot_5300.pdb -755633.292669 2026-07-24 07:59:46 na-prot_5400.pdb -388217.058924 2026-07-24 07:59:59 na-prot_5500.pdb -491706.367409 2026-07-24 08:00:12 na-prot_5600.pdb -597807.860377 2026-07-24 08:00:24 na-prot_5700.pdb -562904.275528 2026-07-24 08:00:37 na-prot_5800.pdb -461628.32831 2026-07-24 08:00:50 na-prot_5900.pdb -544426.14335 2026-07-24 08:01:02 na-prot_6000.pdb -450772.860494 2026-07-24 08:01:15 na-prot_6100.pdb -391255.143446 2026-07-24 08:01:28 na-prot_6200.pdb -440123.63393 2026-07-24 08:01:40 na-prot_6300.pdb -532637.712587 2026-07-24 08:01:53 na-prot_6400.pdb -478823.839135 2026-07-24 08:02:06 na-prot_6500.pdb -576224.267691 2026-07-24 08:02:18 na-prot_6600.pdb -717699.11884 2026-07-24 08:02:31 na-prot_6700.pdb -605387.635298 2026-07-24 08:02:44 na-prot_6800.pdb -605238.79456 2026-07-24 08:02:56 na-prot_6900.pdb -646456.812468 2026-07-24 08:03:09 na-prot_7000.pdb -743292.106888 2026-07-24 08:03:22 na-prot_7100.pdb -664973.628912 2026-07-24 08:03:34 na-prot_7200.pdb -395568.160935 2026-07-24 08:03:47 na-prot_7300.pdb -572985.663641 2026-07-24 08:04:00 na-prot_7400.pdb -479108.371006 2026-07-24 08:04:12 na-prot_7500.pdb -546734.89584 2026-07-24 08:04:25 na-prot_7600.pdb -547482.394188 2026-07-24 08:04:38 na-prot_7700.pdb -464936.829723 2026-07-24 08:04:51 na-prot_7800.pdb -586688.532103 2026-07-24 08:05:03 na-prot_7900.pdb -523669.624927 2026-07-24 08:05:16 na-prot_8000.pdb -458692.804566 2026-07-24 08:05:29 na-prot_8100.pdb -586118.95794 2026-07-24 08:05:41 na-prot_8200.pdb -447736.739571 2026-07-24 08:05:54 na-prot_8300.pdb -472289.087744 2026-07-24 08:06:06 na-prot_8400.pdb -716292.289374 2026-07-24 08:06:19 na-prot_8500.pdb -413592.521406 2026-07-24 08:06:32 na-prot_8600.pdb -718781.646022 2026-07-24 08:06:45 na-prot_8700.pdb -552015.471211 2026-07-24 08:06:57 na-prot_8800.pdb -699847.470761 2026-07-24 08:07:10 na-prot_8900.pdb -548417.595179 2026-07-24 08:07:22 na-prot_9000.pdb -572578.085329 2026-07-24 08:07:35 na-prot_9100.pdb -733033.564671 2026-07-24 08:07:47 na-prot_9200.pdb -565436.048636 2026-07-24 08:08:00 na-prot_9300.pdb -401506.991131 2026-07-24 08:08:13 na-prot_9400.pdb -688759.590324 2026-07-24 08:08:25 na-prot_9500.pdb -534730.066208 2026-07-24 08:08:38 na-prot_9600.pdb -606079.850904 2026-07-24 08:08:51 na-prot_9700.pdb -420480.527059 2026-07-24 08:09:03 na-prot_9800.pdb -489921.617105 2026-07-24 08:09:16 na-prot_9900.pdb -617540.297275 2026-07-24 08:09:29 na-prot_10000.pdb -809938.933734 2026-07-24 08:09:41 na-prot_10100.pdb -446769.3794 2026-07-24 08:09:54 na-prot_10200.pdb -426372.365797 2026-07-24 08:10:07 na-prot_10300.pdb -504051.61526 2026-07-24 08:10:19 na-prot_10400.pdb -709810.436104 2026-07-24 08:10:32 na-prot_10500.pdb -496993.154121 2026-07-24 08:10:45 na-prot_10600.pdb -627231.994995 2026-07-24 08:10:58 na-prot_10700.pdb -466244.193267 2026-07-24 08:11:10 na-prot_10800.pdb -407169.195422 2026-07-24 08:11:23 na-prot_10900.pdb -521948.111978 2026-07-24 08:11:36 na-prot_11000.pdb -655450.632444 2026-07-24 08:11:49 na-prot_11100.pdb -469860.789952 2026-07-24 08:12:01 na-prot_11200.pdb -573871.055261 2026-07-24 08:12:14 na-prot_11300.pdb -457114.962845 2026-07-24 08:12:26 na-prot_11400.pdb -434555.758873 2026-07-24 08:12:39 na-prot_11500.pdb -596337.669353 2026-07-24 08:12:52 na-prot_11600.pdb -460014.229332 2026-07-24 08:13:04 na-prot_11700.pdb -718677.014632 2026-07-24 08:13:17 na-prot_11800.pdb -494373.726092 2026-07-24 08:13:30 na-prot_11900.pdb -453748.467609 2026-07-24 08:13:42 na-prot_12000.pdb -532434.15167 2026-07-24 08:13:55 na-prot_12100.pdb -701199.819636 2026-07-24 08:14:07 na-prot_12200.pdb -563046.492716 2026-07-24 08:14:20 na-prot_12300.pdb -512425.126919 2026-07-24 08:14:33 na-prot_12400.pdb -458836.590063 2026-07-24 08:14:45 na-prot_12500.pdb -659642.971901 2026-07-24 08:14:58 na-prot_12600.pdb -513785.551947 2026-07-24 08:15:10 na-prot_12700.pdb -566635.330789 2026-07-24 08:15:23 na-prot_12800.pdb -679862.313949 2026-07-24 08:15:36 na-prot_12900.pdb -514306.35174 2026-07-24 08:15:48 na-prot_13000.pdb -395263.675848 2026-07-24 08:16:01 na-prot_13100.pdb -612520.62158 2026-07-24 08:16:14 na-prot_13200.pdb -741559.511631 2026-07-24 08:16:26 na-prot_13300.pdb -490074.473512 2026-07-24 08:16:39 na-prot_13400.pdb -526773.156825 2026-07-24 08:16:51 na-prot_13500.pdb -525190.314765 2026-07-24 08:17:04 na-prot_13600.pdb -556204.989549 2026-07-24 08:17:17 na-prot_13700.pdb -406294.714516 2026-07-24 08:17:29 na-prot_13800.pdb -673465.439947 2026-07-24 08:17:42 na-prot_13900.pdb -777279.622049 2026-07-24 08:17:54 na-prot_14000.pdb -577658.119079 2026-07-24 08:18:07 na-prot_14100.pdb -482859.47268 2026-07-24 08:18:19 na-prot_14200.pdb -554133.890852 2026-07-24 08:18:32 na-prot_14300.pdb -335507.288984 2026-07-24 08:18:44 na-prot_14400.pdb -602123.311299 2026-07-24 08:18:57 na-prot_14500.pdb -545399.226884 2026-07-24 08:19:10 na-prot_14600.pdb -558631.386064 2026-07-24 08:19:22 na-prot_14700.pdb -416345.309786 2026-07-24 08:19:35 na-prot_14800.pdb -511701.109468 2026-07-24 08:19:47 na-prot_14900.pdb -670813.224236 2026-07-24 08:20:00 na-prot_15000.pdb -288580.524394 2026-07-24 08:20:13 na-prot_15100.pdb -574212.223996 2026-07-24 08:20:25 na-prot_15200.pdb -523445.716219 2026-07-24 08:20:38 na-prot_15300.pdb -554343.279748 2026-07-24 08:20:50 na-prot_15400.pdb -651871.955975 2026-07-24 08:21:02 na-prot_15500.pdb -532524.59903 2026-07-24 08:21:16 na-prot_15600.pdb -484080.444458 2026-07-24 08:21:28 na-prot_15700.pdb -529367.366008 2026-07-24 08:21:41 na-prot_15800.pdb -404986.185069 2026-07-24 08:21:53 na-prot_15900.pdb -418945.56056 2026-07-24 08:22:06 na-prot_16000.pdb -499494.157406 2026-07-24 08:22:19 na-prot_16100.pdb -570477.116905 2026-07-24 08:22:31 na-prot_16200.pdb -523563.173242 2026-07-24 08:22:44 na-prot_16300.pdb -482422.29711 2026-07-24 08:22:56 na-prot_16400.pdb -401960.616345 2026-07-24 08:23:09 na-prot_16500.pdb -547403.981583 2026-07-24 08:23:22 na-prot_16600.pdb -474796.488436 2026-07-24 08:23:34 na-prot_16700.pdb -518283.592251 2026-07-24 08:23:47 na-prot_16800.pdb -678072.694227 2026-07-24 08:24:00 na-prot_16900.pdb -726346.782122 2026-07-24 08:24:12 na-prot_17000.pdb -460846.607177 2026-07-24 08:24:25 na-prot_17100.pdb -588760.015409 2026-07-24 08:24:38 na-prot_17200.pdb -580130.369609 2026-07-24 08:24:50 na-prot_17300.pdb -725895.50621 2026-07-24 08:25:03 na-prot_17400.pdb -770472.514026 2026-07-24 08:25:15 na-prot_17500.pdb -371693.406994 2026-07-24 08:25:28 na-prot_17600.pdb -479063.638859 2026-07-24 08:25:40 na-prot_17700.pdb -459832.72856 2026-07-24 08:25:53 na-prot_17800.pdb -737251.175675 2026-07-24 08:26:06 na-prot_17900.pdb -419238.412624 2026-07-24 08:26:18 na-prot_18000.pdb -410135.617301 2026-07-24 08:26:31 na-prot_18100.pdb -770411.743042 2026-07-24 08:26:44 na-prot_18200.pdb -632129.600303 2026-07-24 08:26:56 na-prot_18300.pdb -482581.314748 2026-07-24 08:27:09 na-prot_18400.pdb -626678.773016 2026-07-24 08:27:22 na-prot_18500.pdb -389286.159445 2026-07-24 08:27:34 na-prot_18600.pdb -389470.933259 2026-07-24 08:27:47 na-prot_18700.pdb -423735.254736 2026-07-24 08:27:59 na-prot_18800.pdb -340759.909844 2026-07-24 08:28:12 na-prot_18900.pdb -597837.536529 2026-07-24 08:28:25 na-prot_19000.pdb -495764.225066 2026-07-24 08:28:37 na-prot_19100.pdb -523464.636204 2026-07-24 08:28:50 na-prot_19200.pdb -481453.124605 2026-07-24 08:29:02 na-prot_19300.pdb -602442.331718 2026-07-24 08:29:15 na-prot_19400.pdb -504471.477202 2026-07-24 08:29:27 na-prot_19500.pdb -445904.983745 2026-07-24 08:29:40 na-prot_19600.pdb -430606.273731 2026-07-24 08:29:52 na-prot_19700.pdb -695402.061097 2026-07-24 08:30:05 na-prot_19800.pdb -401565.05326 2026-07-24 08:30:18 na-prot_19900.pdb -378340.89287 2026-07-24 08:30:30 na-prot_20000.pdb -652996.427911 2026-07-24 08:30:30 Varani starts 2026-07-24 08:30:31 na-prot_1000.pdb 395.647 2026-07-24 08:30:54 na-prot_94.pdb 60.959 2026-07-24 08:31:17 na-prot_194.pdb 243.19 2026-07-24 08:31:41 na-prot_294.pdb 101.255 2026-07-24 08:32:04 na-prot_394.pdb 123.322 2026-07-24 08:32:27 na-prot_494.pdb 24.386 2026-07-24 08:32:50 na-prot_594.pdb 2.668 2026-07-24 08:33:13 na-prot_694.pdb 74.894 2026-07-24 08:33:36 na-prot_794.pdb 86.287 2026-07-24 08:33:59 na-prot_894.pdb 34.301 2026-07-24 08:34:22 na-prot_994.pdb 99.203 2026-07-24 08:34:45 na-prot_1100.pdb 183.709 2026-07-24 08:35:08 na-prot_1200.pdb 319.642 2026-07-24 08:35:31 na-prot_1300.pdb 141.448 2026-07-24 08:35:54 na-prot_1400.pdb 153.557 2026-07-24 08:36:18 na-prot_1500.pdb 188.362 2026-07-24 08:36:41 na-prot_1600.pdb 337.53 2026-07-24 08:37:04 na-prot_1700.pdb -14.749 2026-07-24 08:37:27 na-prot_1800.pdb -48.435 2026-07-24 08:37:49 na-prot_1900.pdb 121.098 2026-07-24 08:38:12 na-prot_2000.pdb 115.816 2026-07-24 08:38:35 na-prot_2100.pdb 292.715 2026-07-24 08:38:59 na-prot_2200.pdb 192.799 2026-07-24 08:39:22 na-prot_2300.pdb 389.235 2026-07-24 08:39:45 na-prot_2400.pdb 10.99 2026-07-24 08:40:08 na-prot_2500.pdb 168.605 2026-07-24 08:40:31 na-prot_2600.pdb 257.137 2026-07-24 08:40:54 na-prot_2700.pdb 123.036 2026-07-24 08:41:17 na-prot_2800.pdb 191.963 2026-07-24 08:41:40 na-prot_2900.pdb 202.392 2026-07-24 08:42:03 na-prot_3000.pdb 10.424 2026-07-24 08:42:26 na-prot_3100.pdb 89.062 2026-07-24 08:42:49 na-prot_3200.pdb 38.111 2026-07-24 08:43:12 na-prot_3300.pdb 220.305 2026-07-24 08:43:35 na-prot_3400.pdb 1.625 2026-07-24 08:43:58 na-prot_3500.pdb 129.307 2026-07-24 08:44:21 na-prot_3600.pdb 229.726 2026-07-24 08:44:44 na-prot_3700.pdb 259.343 2026-07-24 08:45:07 na-prot_3800.pdb 79.183 2026-07-24 08:45:30 na-prot_3900.pdb 117.861 2026-07-24 08:45:54 na-prot_4000.pdb 250.747 2026-07-24 08:46:17 na-prot_4100.pdb 19.869 2026-07-24 08:46:40 na-prot_4200.pdb 358.999 2026-07-24 08:47:03 na-prot_4300.pdb 109.234 2026-07-24 08:47:26 na-prot_4400.pdb 82.517 2026-07-24 08:47:49 na-prot_4500.pdb 176.781 2026-07-24 08:48:12 na-prot_4600.pdb 11.627 2026-07-24 08:48:35 na-prot_4700.pdb -45.559 2026-07-24 08:48:59 na-prot_4800.pdb 165.656 2026-07-24 08:49:21 na-prot_4900.pdb 128.692 2026-07-24 08:49:44 na-prot_5000.pdb 55.901 2026-07-24 08:50:07 na-prot_5100.pdb -0.185 2026-07-24 08:50:30 na-prot_5200.pdb 69.723 2026-07-24 08:50:53 na-prot_5300.pdb 189.009 2026-07-24 08:51:16 na-prot_5400.pdb 106.978 2026-07-24 08:51:39 na-prot_5500.pdb 3.436 2026-07-24 08:52:02 na-prot_5600.pdb 286.875 2026-07-24 08:52:25 na-prot_5700.pdb 103.675 2026-07-24 08:52:48 na-prot_5800.pdb 92.576 2026-07-24 08:53:12 na-prot_5900.pdb 109.833 2026-07-24 08:53:35 na-prot_6000.pdb 92.706 2026-07-24 08:53:58 na-prot_6100.pdb 50.391 2026-07-24 08:54:21 na-prot_6200.pdb 82.834 2026-07-24 08:54:44 na-prot_6300.pdb 38.082 2026-07-24 08:55:07 na-prot_6400.pdb 25.145 2026-07-24 08:55:31 na-prot_6500.pdb 53.569 2026-07-24 08:55:54 na-prot_6600.pdb -61.237 2026-07-24 08:56:17 na-prot_6700.pdb 21.87 2026-07-24 08:56:41 na-prot_6800.pdb 155.318 2026-07-24 08:57:03 na-prot_6900.pdb 77.228 2026-07-24 08:57:26 na-prot_7000.pdb 116.52 2026-07-24 08:57:49 na-prot_7100.pdb 66.18 2026-07-24 08:58:12 na-prot_7200.pdb 88.612 2026-07-24 08:58:36 na-prot_7300.pdb -23.985 2026-07-24 08:58:59 na-prot_7400.pdb 91.5 2026-07-24 08:59:22 na-prot_7500.pdb 226.76 2026-07-24 08:59:45 na-prot_7600.pdb 122.985 2026-07-24 09:00:08 na-prot_7700.pdb 74.05 2026-07-24 09:00:31 na-prot_7800.pdb 132.71 2026-07-24 09:00:54 na-prot_7900.pdb 80.191 2026-07-24 09:01:17 na-prot_8000.pdb 153.72 2026-07-24 09:01:41 na-prot_8100.pdb 59.857 2026-07-24 09:02:04 na-prot_8200.pdb 95.799 2026-07-24 09:02:27 na-prot_8300.pdb 190.488 2026-07-24 09:02:50 na-prot_8400.pdb 68.649 2026-07-24 09:03:13 na-prot_8500.pdb 69.307 2026-07-24 09:03:36 na-prot_8600.pdb 64.389 2026-07-24 09:03:59 na-prot_8700.pdb 51.646 2026-07-24 09:04:22 na-prot_8800.pdb 135.365 2026-07-24 09:04:46 na-prot_8900.pdb 95.758 2026-07-24 09:05:09 na-prot_9000.pdb 148.007 2026-07-24 09:05:32 na-prot_9100.pdb 113.21 2026-07-24 09:05:55 na-prot_9200.pdb 183.203 2026-07-24 09:06:18 na-prot_9300.pdb 11.397 2026-07-24 09:06:42 na-prot_9400.pdb 150.945 2026-07-24 09:07:05 na-prot_9500.pdb 106.641 2026-07-24 09:07:28 na-prot_9600.pdb 164.852 2026-07-24 09:07:51 na-prot_9700.pdb 118.148 2026-07-24 09:08:14 na-prot_9800.pdb 115.555 2026-07-24 09:08:38 na-prot_9900.pdb 69.131 2026-07-24 09:09:02 na-prot_10000.pdb 141.979 2026-07-24 09:09:25 na-prot_10100.pdb 52.113 2026-07-24 09:09:49 na-prot_10200.pdb 147.261 2026-07-24 09:10:12 na-prot_10300.pdb 59.41 2026-07-24 09:10:35 na-prot_10400.pdb 252.181 2026-07-24 09:10:57 na-prot_10500.pdb 19.181 2026-07-24 09:11:20 na-prot_10600.pdb 225.192 2026-07-24 09:11:43 na-prot_10700.pdb 4.803 2026-07-24 09:12:06 na-prot_10800.pdb 1.815 2026-07-24 09:12:28 na-prot_10900.pdb 135.287 2026-07-24 09:12:51 na-prot_11000.pdb 282.074 2026-07-24 09:13:14 na-prot_11100.pdb 137.42 2026-07-24 09:13:37 na-prot_11200.pdb 131.436 2026-07-24 09:14:00 na-prot_11300.pdb 10.371 2026-07-24 09:14:23 na-prot_11400.pdb 5.887 2026-07-24 09:14:46 na-prot_11500.pdb 54.464 2026-07-24 09:15:09 na-prot_11600.pdb 26.055 2026-07-24 09:15:32 na-prot_11700.pdb 95.084 2026-07-24 09:15:55 na-prot_11800.pdb 216.293 2026-07-24 09:16:17 na-prot_11900.pdb 159.291 2026-07-24 09:16:40 na-prot_12000.pdb 154.456 2026-07-24 09:17:03 na-prot_12100.pdb 120.294 2026-07-24 09:17:26 na-prot_12200.pdb -94.702 2026-07-24 09:17:49 na-prot_12300.pdb 90.498 2026-07-24 09:18:12 na-prot_12400.pdb 77.638 2026-07-24 09:18:35 na-prot_12500.pdb 5.702 2026-07-24 09:18:58 na-prot_12600.pdb 96.41 2026-07-24 09:19:21 na-prot_12700.pdb 147.802 2026-07-24 09:19:44 na-prot_12800.pdb 298.01 2026-07-24 09:20:07 na-prot_12900.pdb 7.562 2026-07-24 09:20:30 na-prot_13000.pdb -40.504 2026-07-24 09:20:53 na-prot_13100.pdb 185.391 2026-07-24 09:21:16 na-prot_13200.pdb 84.488 2026-07-24 09:21:39 na-prot_13300.pdb 106.915 2026-07-24 09:22:02 na-prot_13400.pdb 130.518 2026-07-24 09:22:25 na-prot_13500.pdb 71.348 2026-07-24 09:22:48 na-prot_13600.pdb 212.918 2026-07-24 09:23:11 na-prot_13700.pdb 50.113 2026-07-24 09:23:34 na-prot_13800.pdb 177.501 2026-07-24 09:23:57 na-prot_13900.pdb 334.174 2026-07-24 09:24:20 na-prot_14000.pdb 316.428 2026-07-24 09:24:43 na-prot_14100.pdb 44.031 2026-07-24 09:25:06 na-prot_14200.pdb 119.202 2026-07-24 09:25:29 na-prot_14300.pdb -2.321 2026-07-24 09:25:52 na-prot_14400.pdb 90.461 2026-07-24 09:26:16 na-prot_14500.pdb 3.72 2026-07-24 09:26:38 na-prot_14600.pdb 159.194 2026-07-24 09:27:01 na-prot_14700.pdb 105.754 2026-07-24 09:27:24 na-prot_14800.pdb -4.2 2026-07-24 09:27:47 na-prot_14900.pdb 196.122 2026-07-24 09:28:09 na-prot_15000.pdb 66.634 2026-07-24 09:28:32 na-prot_15100.pdb 141.762 2026-07-24 09:28:56 na-prot_15200.pdb 24.642 2026-07-24 09:29:18 na-prot_15300.pdb 107.546 2026-07-24 09:29:41 na-prot_15400.pdb 179.828 2026-07-24 09:30:04 na-prot_15500.pdb 35.653 2026-07-24 09:30:27 na-prot_15600.pdb -25.779 2026-07-24 09:30:50 na-prot_15700.pdb 128.073 2026-07-24 09:31:13 na-prot_15800.pdb 4.584 2026-07-24 09:31:36 na-prot_15900.pdb 106.156 2026-07-24 09:31:59 na-prot_16000.pdb 132.93 2026-07-24 09:32:22 na-prot_16100.pdb 169.809 2026-07-24 09:32:45 na-prot_16200.pdb 204.087 2026-07-24 09:33:08 na-prot_16300.pdb 8.615 2026-07-24 09:33:31 na-prot_16400.pdb 68.399 2026-07-24 09:33:54 na-prot_16500.pdb 134.62 2026-07-24 09:34:17 na-prot_16600.pdb 18.91 2026-07-24 09:34:40 na-prot_16700.pdb 0.896 2026-07-24 09:35:03 na-prot_16800.pdb 237.564 2026-07-24 09:35:26 na-prot_16900.pdb 247.289 2026-07-24 09:35:49 na-prot_17000.pdb 118.158 2026-07-24 09:36:12 na-prot_17100.pdb 31.542 2026-07-24 09:36:35 na-prot_17200.pdb -67.3 2026-07-24 09:36:58 na-prot_17300.pdb 211.193 2026-07-24 09:37:20 na-prot_17400.pdb 186.878 2026-07-24 09:37:43 na-prot_17500.pdb 104.513 2026-07-24 09:38:06 na-prot_17600.pdb 78.447 2026-07-24 09:38:29 na-prot_17700.pdb 89.203 2026-07-24 09:38:52 na-prot_17800.pdb 313.359 2026-07-24 09:39:15 na-prot_17900.pdb 33.555 2026-07-24 09:39:38 na-prot_18000.pdb 92.244 2026-07-24 09:40:01 na-prot_18100.pdb 355.068 2026-07-24 09:40:24 na-prot_18200.pdb 57.538 2026-07-24 09:40:47 na-prot_18300.pdb -9.842 2026-07-24 09:41:10 na-prot_18400.pdb 70.211 2026-07-24 09:41:33 na-prot_18500.pdb 114.341 2026-07-24 09:41:56 na-prot_18600.pdb -14.664 2026-07-24 09:42:19 na-prot_18700.pdb 267.72 2026-07-24 09:42:42 na-prot_18800.pdb 20.694 2026-07-24 09:43:05 na-prot_18900.pdb 56.003 2026-07-24 09:43:28 na-prot_19000.pdb 43.406 2026-07-24 09:43:51 na-prot_19100.pdb 167.837 2026-07-24 09:44:14 na-prot_19200.pdb 50.055 2026-07-24 09:44:38 na-prot_19300.pdb 198.588 2026-07-24 09:45:01 na-prot_19400.pdb 0.767 2026-07-24 09:45:24 na-prot_19500.pdb 66.141 2026-07-24 09:45:47 na-prot_19600.pdb 159.945 2026-07-24 09:46:10 na-prot_19700.pdb 208.554 2026-07-24 09:46:33 na-prot_19800.pdb 36.589 2026-07-24 09:46:57 na-prot_19900.pdb 87.617 2026-07-24 09:47:20 na-prot_20000.pdb 64.645 2026-07-24 09:47:20 DFIRE starts 2026-07-24 09:47:21 na-prot_1000.pdb -52.641484 2026-07-24 09:47:57 na-prot_94.pdb -60.219658 2026-07-24 09:48:33 na-prot_194.pdb -47.307781 2026-07-24 09:49:10 na-prot_294.pdb -58.653476 2026-07-24 09:49:47 na-prot_394.pdb -51.410494 2026-07-24 09:50:23 na-prot_494.pdb -58.573639 2026-07-24 09:50:59 na-prot_594.pdb -48.853263 2026-07-24 09:51:36 na-prot_694.pdb -68.586449 2026-07-24 09:52:13 na-prot_794.pdb -46.885319 2026-07-24 09:52:49 na-prot_894.pdb -62.295419 2026-07-24 09:53:26 na-prot_994.pdb -43.731439 2026-07-24 09:54:03 na-prot_1100.pdb -43.231921 2026-07-24 09:54:39 na-prot_1200.pdb -63.288753 2026-07-24 09:55:16 na-prot_1300.pdb -53.329983 2026-07-24 09:55:52 na-prot_1400.pdb -51.591569 2026-07-24 09:56:28 na-prot_1500.pdb -46.707373 2026-07-24 09:57:05 na-prot_1600.pdb -50.907386 2026-07-24 09:57:41 na-prot_1700.pdb -50.488216 2026-07-24 09:58:17 na-prot_1800.pdb -60.607326 2026-07-24 09:58:53 na-prot_1900.pdb -40.742067 2026-07-24 09:59:30 na-prot_2000.pdb -44.614399 2026-07-24 10:00:06 na-prot_2100.pdb -77.489943 2026-07-24 10:00:42 na-prot_2200.pdb -55.039337 2026-07-24 10:01:18 na-prot_2300.pdb -66.452831 2026-07-24 10:01:55 na-prot_2400.pdb -39.282774 2026-07-24 10:02:31 na-prot_2500.pdb -48.991364 2026-07-24 10:03:08 na-prot_2600.pdb -53.777088 2026-07-24 10:03:44 na-prot_2700.pdb -50.897032 2026-07-24 10:04:21 na-prot_2800.pdb -38.908581 2026-07-24 10:04:56 na-prot_2900.pdb -75.487614 2026-07-24 10:05:32 na-prot_3000.pdb -56.070078 2026-07-24 10:06:09 na-prot_3100.pdb -54.335656 2026-07-24 10:06:45 na-prot_3200.pdb -49.112796 2026-07-24 10:07:22 na-prot_3300.pdb -71.022511 2026-07-24 10:07:58 na-prot_3400.pdb -45.188924 2026-07-24 10:08:34 na-prot_3500.pdb -50.249241 2026-07-24 10:09:13 na-prot_3600.pdb -45.097874 2026-07-24 10:09:50 na-prot_3700.pdb -46.949018 2026-07-24 10:10:27 na-prot_3800.pdb -37.994047 2026-07-24 10:11:03 na-prot_3900.pdb -36.500848 2026-07-24 10:11:39 na-prot_4000.pdb -45.280398 2026-07-24 10:12:15 na-prot_4100.pdb -43.061385 2026-07-24 10:12:51 na-prot_4200.pdb -43.624718 2026-07-24 10:13:28 na-prot_4300.pdb -51.383119 2026-07-24 10:14:05 na-prot_4400.pdb -39.391071 2026-07-24 10:14:41 na-prot_4500.pdb -49.757471 2026-07-24 10:15:18 na-prot_4600.pdb -44.671739 2026-07-24 10:15:54 na-prot_4700.pdb -58.973625 2026-07-24 10:16:30 na-prot_4800.pdb -50.751925 2026-07-24 10:17:07 na-prot_4900.pdb -45.150136 2026-07-24 10:17:43 na-prot_5000.pdb -58.451263 2026-07-24 10:18:20 na-prot_5100.pdb -55.630997 2026-07-24 10:18:56 na-prot_5200.pdb -42.844494 2026-07-24 10:19:33 na-prot_5300.pdb -51.629017 2026-07-24 10:20:10 na-prot_5400.pdb -37.916272 2026-07-24 10:20:47 na-prot_5500.pdb -45.610242 2026-07-24 10:21:23 na-prot_5600.pdb -46.435711 2026-07-24 10:21:59 na-prot_5700.pdb -44.013440 2026-07-24 10:22:35 na-prot_5800.pdb -41.416870 2026-07-24 10:23:11 na-prot_5900.pdb -40.287759 2026-07-24 10:23:47 na-prot_6000.pdb -35.870617 2026-07-24 10:24:24 na-prot_6100.pdb -42.669473 2026-07-24 10:25:00 na-prot_6200.pdb -43.371350 2026-07-24 10:25:37 na-prot_6300.pdb -60.126089 2026-07-24 10:26:14 na-prot_6400.pdb -39.461734 2026-07-24 10:26:50 na-prot_6500.pdb -56.342269 2026-07-24 10:27:26 na-prot_6600.pdb -52.068510 2026-07-24 10:28:02 na-prot_6700.pdb -58.285512 2026-07-24 10:28:38 na-prot_6800.pdb -49.041370 2026-07-24 10:29:15 na-prot_6900.pdb -55.845145 2026-07-24 10:29:51 na-prot_7000.pdb -52.966194 2026-07-24 10:30:28 na-prot_7100.pdb -52.491477 2026-07-24 10:31:04 na-prot_7200.pdb -40.402951 2026-07-24 10:31:41 na-prot_7300.pdb -44.744230 2026-07-24 10:32:17 na-prot_7400.pdb -37.983014 2026-07-24 10:32:53 na-prot_7500.pdb -59.230886 2026-07-24 10:33:28 na-prot_7600.pdb -48.431468 2026-07-24 10:34:04 na-prot_7700.pdb -45.189071 2026-07-24 10:34:41 na-prot_7800.pdb -44.625157 2026-07-24 10:35:17 na-prot_7900.pdb -47.539204 2026-07-24 10:35:54 na-prot_8000.pdb -40.892981 2026-07-24 10:36:30 na-prot_8100.pdb -46.717025 2026-07-24 10:37:06 na-prot_8200.pdb -38.221222 2026-07-24 10:37:42 na-prot_8300.pdb -45.955559 2026-07-24 10:38:19 na-prot_8400.pdb -55.652289 2026-07-24 10:38:55 na-prot_8500.pdb -45.208024 2026-07-24 10:39:32 na-prot_8600.pdb -61.656040 2026-07-24 10:40:08 na-prot_8700.pdb -46.503217 2026-07-24 10:40:44 na-prot_8800.pdb -51.518528 2026-07-24 10:41:21 na-prot_8900.pdb -38.041995 2026-07-24 10:41:58 na-prot_9000.pdb -49.949740 2026-07-24 10:42:35 na-prot_9100.pdb -60.196007 2026-07-24 10:43:12 na-prot_9200.pdb -49.274567 2026-07-24 10:43:49 na-prot_9300.pdb -41.131837 2026-07-24 10:44:26 na-prot_9400.pdb -54.534215 2026-07-24 10:45:02 na-prot_9500.pdb -42.144833 2026-07-24 10:45:38 na-prot_9600.pdb -59.359561 2026-07-24 10:46:15 na-prot_9700.pdb -32.439888 2026-07-24 10:46:52 na-prot_9800.pdb -45.293488 2026-07-24 10:47:30 na-prot_9900.pdb -57.300538 2026-07-24 10:48:07 na-prot_10000.pdb -77.674855 2026-07-24 10:48:43 na-prot_10100.pdb -38.991966 2026-07-24 10:49:20 na-prot_10200.pdb -39.822694 2026-07-24 10:49:58 na-prot_10300.pdb -51.856573 2026-07-24 10:50:34 na-prot_10400.pdb -55.106794 2026-07-24 10:51:11 na-prot_10500.pdb -51.858477 2026-07-24 10:51:48 na-prot_10600.pdb -53.156131 2026-07-24 10:52:25 na-prot_10700.pdb -39.605884 2026-07-24 10:53:01 na-prot_10800.pdb -39.048724 2026-07-24 10:53:37 na-prot_10900.pdb -42.830687 2026-07-24 10:54:14 na-prot_11000.pdb -59.702534 2026-07-24 10:54:50 na-prot_11100.pdb -44.394336 2026-07-24 10:55:27 na-prot_11200.pdb -42.737536 2026-07-24 10:56:03 na-prot_11300.pdb -45.803320 2026-07-24 10:56:40 na-prot_11400.pdb -38.081039 2026-07-24 10:57:16 na-prot_11500.pdb -51.606931 2026-07-24 10:57:52 na-prot_11600.pdb -38.062600 2026-07-24 10:58:29 na-prot_11700.pdb -56.757561 2026-07-24 10:59:05 na-prot_11800.pdb -41.612740 2026-07-24 10:59:42 na-prot_11900.pdb -40.410024 2026-07-24 11:00:20 na-prot_12000.pdb -46.121647 2026-07-24 11:00:57 na-prot_12100.pdb -62.980983 2026-07-24 11:01:34 na-prot_12200.pdb -49.648957 2026-07-24 11:02:11 na-prot_12300.pdb -44.249228 2026-07-24 11:02:48 na-prot_12400.pdb -44.035815 2026-07-24 11:03:25 na-prot_12500.pdb -54.113387 2026-07-24 11:04:01 na-prot_12600.pdb -41.494434 2026-07-24 11:04:38 na-prot_12700.pdb -47.087197 2026-07-24 11:05:15 na-prot_12800.pdb -57.629430 2026-07-24 11:05:51 na-prot_12900.pdb -37.562544 2026-07-24 11:06:27 na-prot_13000.pdb -34.577938 2026-07-24 11:07:03 na-prot_13100.pdb -54.314620 2026-07-24 11:07:40 na-prot_13200.pdb -62.224108 2026-07-24 11:08:16 na-prot_13300.pdb -48.440294 2026-07-24 11:08:53 na-prot_13400.pdb -42.507039 2026-07-24 11:09:30 na-prot_13500.pdb -49.282718 2026-07-24 11:10:07 na-prot_13600.pdb -58.347357 2026-07-24 11:10:43 na-prot_13700.pdb -35.726332 2026-07-24 11:11:19 na-prot_13800.pdb -59.442069 2026-07-24 11:11:55 na-prot_13900.pdb -66.121500 2026-07-24 11:12:32 na-prot_14000.pdb -50.615788 2026-07-24 11:13:08 na-prot_14100.pdb -42.071074 2026-07-24 11:13:45 na-prot_14200.pdb -46.669805 2026-07-24 11:14:21 na-prot_14300.pdb -42.379932 2026-07-24 11:14:57 na-prot_14400.pdb -50.772970 2026-07-24 11:15:34 na-prot_14500.pdb -44.616745 2026-07-24 11:16:11 na-prot_14600.pdb -48.091373 2026-07-24 11:16:48 na-prot_14700.pdb -35.524625 2026-07-24 11:17:24 na-prot_14800.pdb -37.410255 2026-07-24 11:18:01 na-prot_14900.pdb -58.495365 2026-07-24 11:18:37 na-prot_15000.pdb -31.036665 2026-07-24 11:19:14 na-prot_15100.pdb -58.492905 2026-07-24 11:19:51 na-prot_15200.pdb -44.790763 2026-07-24 11:20:27 na-prot_15300.pdb -51.949695 2026-07-24 11:21:03 na-prot_15400.pdb -57.961018 2026-07-24 11:21:40 na-prot_15500.pdb -45.696532 2026-07-24 11:22:16 na-prot_15600.pdb -43.414868 2026-07-24 11:22:52 na-prot_15700.pdb -53.176402 2026-07-24 11:23:29 na-prot_15800.pdb -40.369274 2026-07-24 11:24:06 na-prot_15900.pdb -35.716617 2026-07-24 11:24:41 na-prot_16000.pdb -40.358602 2026-07-24 11:25:18 na-prot_16100.pdb -51.872669 2026-07-24 11:25:54 na-prot_16200.pdb -50.147022 2026-07-24 11:26:30 na-prot_16300.pdb -46.540690 2026-07-24 11:27:06 na-prot_16400.pdb -39.939990 2026-07-24 11:27:42 na-prot_16500.pdb -42.562394 2026-07-24 11:28:19 na-prot_16600.pdb -44.574997 2026-07-24 11:28:56 na-prot_16700.pdb -44.663621 2026-07-24 11:29:31 na-prot_16800.pdb -57.359823 2026-07-24 11:30:07 na-prot_16900.pdb -61.435906 2026-07-24 11:30:44 na-prot_17000.pdb -43.789876 2026-07-24 11:31:20 na-prot_17100.pdb -54.324982 2026-07-24 11:31:56 na-prot_17200.pdb -52.465427 2026-07-24 11:32:32 na-prot_17300.pdb -57.883413 2026-07-24 11:33:08 na-prot_17400.pdb -70.273480 2026-07-24 11:33:45 na-prot_17500.pdb -40.228656 2026-07-24 11:34:21 na-prot_17600.pdb -43.464605 2026-07-24 11:34:56 na-prot_17700.pdb -40.922953 2026-07-24 11:35:33 na-prot_17800.pdb -59.898526 2026-07-24 11:36:09 na-prot_17900.pdb -41.989282 2026-07-24 11:36:46 na-prot_18000.pdb -35.012625 2026-07-24 11:37:22 na-prot_18100.pdb -56.908666 2026-07-24 11:37:57 na-prot_18200.pdb -61.665887 2026-07-24 11:38:33 na-prot_18300.pdb -47.361477 2026-07-24 11:39:09 na-prot_18400.pdb -51.104516 2026-07-24 11:39:45 na-prot_18500.pdb -35.276090 2026-07-24 11:40:21 na-prot_18600.pdb -45.645949 2026-07-24 11:40:58 na-prot_18700.pdb -40.042319 2026-07-24 11:41:34 na-prot_18800.pdb -29.983343 2026-07-24 11:42:11 na-prot_18900.pdb -50.800139 2026-07-24 11:42:47 na-prot_19000.pdb -44.793098 2026-07-24 11:43:22 na-prot_19100.pdb -37.628019 2026-07-24 11:43:58 na-prot_19200.pdb -38.696700 2026-07-24 11:44:34 na-prot_19300.pdb -57.150365 2026-07-24 11:45:10 na-prot_19400.pdb -39.955634 2026-07-24 11:45:46 na-prot_19500.pdb -37.160032 2026-07-24 11:46:22 na-prot_19600.pdb -42.523886 2026-07-24 11:46:58 na-prot_19700.pdb -64.264597 2026-07-24 11:47:34 na-prot_19800.pdb -35.775167 2026-07-24 11:48:11 na-prot_19900.pdb -30.681426 2026-07-24 11:48:48 na-prot_20000.pdb -64.661184 2026-07-24 11:48:48 QDV-DNP (meta-scoring) starts 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_94.pdb -2.28203235003 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_194.pdb -0.768876036625 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_294.pdb -1.79850820957 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_394.pdb -1.52079067604 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_494.pdb -2.18600323952 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_594.pdb -1.59893165058 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_694.pdb -2.81004610667 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_794.pdb -1.13324801986 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_894.pdb -2.65746137007 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_994.pdb -0.884423925622 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1100.pdb -0.501865653644 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1200.pdb -1.99404987938 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1300.pdb -1.35145570404 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1400.pdb -1.21201701834 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1500.pdb -1.13808728857 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1600.pdb -0.838432786174 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1700.pdb -1.74421015208 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1800.pdb -2.48557459641 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_1900.pdb -0.535254686943 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2000.pdb -0.943454096042 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2100.pdb -3.06162006565 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2200.pdb -1.3855434991 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2300.pdb -2.17069267627 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2400.pdb -0.547664956773 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2500.pdb -1.00715513874 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2600.pdb -1.44435191654 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2700.pdb -1.21159451122 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2800.pdb -0.00744295642374 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_2900.pdb -3.38719966162 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3000.pdb -2.05438103203 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3100.pdb -1.69956356119 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3200.pdb -1.16236500392 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3300.pdb -2.71326165105 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3400.pdb -1.0747783884 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3500.pdb -1.32009329614 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3600.pdb -0.526681007838 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3700.pdb -0.706632816739 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3800.pdb -0.290215901964 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_3900.pdb -0.175772920285 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4000.pdb -0.636257838184 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4100.pdb -0.927658798656 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4200.pdb -0.215648821759 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4300.pdb -1.41354859605 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4400.pdb -0.355795941096 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4500.pdb -1.12514654429 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4600.pdb -0.810500226738 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4700.pdb -2.34955981057 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4800.pdb -1.20585518285 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_4900.pdb -0.834599782322 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5000.pdb -2.25974682426 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5100.pdb -2.01066311941 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5200.pdb -0.489993932706 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5300.pdb -1.50854105491 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5400.pdb -0.155643250197 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5500.pdb -1.08116815571 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5600.pdb -0.67076968017 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5700.pdb -0.867014030081 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5800.pdb -0.546920399222 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_5900.pdb -0.572725885778 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6000.pdb -0.157678889984 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6100.pdb -0.607238708044 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6200.pdb -0.66317790948 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6300.pdb -2.04146154774 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6400.pdb -0.599097118221 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6500.pdb -1.82739103227 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6600.pdb -2.04354627129 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6700.pdb -2.0789206944 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6800.pdb -1.15712927449 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_6900.pdb -1.85950439349 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7000.pdb -1.74204583094 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7100.pdb -1.69205964744 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7200.pdb -0.37608057823 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7300.pdb -1.2237446183 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7400.pdb -0.349643534099 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7500.pdb -1.57579625014 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7600.pdb -1.09199706227 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7700.pdb -0.846739635336 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7800.pdb -0.882113741898 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_7900.pdb -1.08944863138 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8000.pdb -0.367658766461 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8100.pdb -1.18684679158 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8200.pdb -0.302512342212 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8300.pdb -0.645190562692 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8400.pdb -1.98470552088 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8500.pdb -0.771655098539 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8600.pdb -2.39971691149 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8700.pdb -1.13337794289 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8800.pdb -1.52866163376 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_8900.pdb -0.461533939439 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9000.pdb -1.17902672033 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9100.pdb -2.21516154069 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9200.pdb -1.04162520911 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9300.pdb -0.610743268242 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9400.pdb -1.67581432577 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9500.pdb -0.687600522277 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9600.pdb -1.82614847036 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9700.pdb 0.180886134497 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9800.pdb -0.801581439588 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9900.pdb -1.92609187845 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10000.pdb -3.4478505142 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10100.pdb -0.451872544462 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10200.pdb -0.256008405188 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10300.pdb -1.39190782803 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10400.pdb -1.51919259481 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10500.pdb -1.47169139849 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10600.pdb -1.31018305414 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10700.pdb -0.63371080338 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10800.pdb -0.503018666308 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_10900.pdb -0.646469478266 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11000.pdb -1.66584517593 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11100.pdb -0.657654601741 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11200.pdb -0.737155719161 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11300.pdb -1.01955205918 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11400.pdb -0.475584160751 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11500.pdb -1.54314863473 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11600.pdb -0.471626243881 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11700.pdb -2.00237503582 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11800.pdb -0.333773979792 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_11900.pdb -0.314311706767 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12000.pdb -0.84045726545 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12100.pdb -2.33103937785 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12200.pdb -1.69562124949 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12300.pdb -0.827095621582 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12400.pdb -0.75116808792 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12500.pdb -1.92912624363 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12600.pdb -0.631903280467 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12700.pdb -0.97817328463 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12800.pdb -1.53248811114 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_12900.pdb -0.572503761178 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13000.pdb -0.280536314962 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13100.pdb -1.45326710786 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13200.pdb -2.4305476889 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13300.pdb -1.0317450852 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13400.pdb -0.643901736329 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13500.pdb -1.22864929237 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13600.pdb -1.56437773204 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13700.pdb -0.169562901373 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13800.pdb -1.91723141758 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_13900.pdb -2.1827864008 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14000.pdb -0.848498425329 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14100.pdb -0.737244482213 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14200.pdb -0.994216714974 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14300.pdb -0.613339118939 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14400.pdb -1.41525884288 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14500.pdb -1.10529180255 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14600.pdb -1.00572124442 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14700.pdb -0.0464034063092 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14800.pdb -0.584700482067 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_14900.pdb -1.8070677625 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15000.pdb 0.381179488006 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15100.pdb -1.76675417989 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15200.pdb -1.03199364211 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15300.pdb -1.37384763951 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15400.pdb -1.77633476022 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15500.pdb -1.08283276041 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15600.pdb -0.988109992817 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15700.pdb -1.36664397581 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15800.pdb -0.581225222016 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_15900.pdb -0.0627275736022 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16000.pdb -0.448575662254 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16100.pdb -1.2542592507 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16200.pdb -0.981260569463 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16300.pdb -1.11577036028 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16400.pdb -0.402046567614 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16500.pdb -0.673275730379 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16600.pdb -0.9480562824 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16700.pdb -1.06882852071 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16800.pdb -1.64912935573 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_16900.pdb -1.98122360761 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17000.pdb -0.645849313378 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17100.pdb -1.76408002037 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17200.pdb -1.85035618902 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17300.pdb -1.82535572392 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17400.pdb -2.78413177892 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17500.pdb -0.287689417484 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17600.pdb -0.745500012054 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17700.pdb -0.518559579087 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17800.pdb -1.7465271987 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_17900.pdb -0.647649610512 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18000.pdb -0.0324329273211 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18100.pdb -1.50806847873 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18200.pdb -2.26889247449 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18300.pdb -1.21291642694 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18400.pdb -1.52521727081 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18500.pdb 0.0356921606313 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18600.pdb -0.951243303442 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18700.pdb 0.00818995930942 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18800.pdb 0.258327672415 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_18900.pdb -1.48829097959 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19000.pdb -0.942418872523 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19100.pdb -0.227332518522 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19200.pdb -0.495709353527 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19300.pdb -1.59554071735 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19400.pdb -0.731158754082 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19500.pdb -0.296068063153 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19600.pdb -0.414756087817 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19700.pdb -2.20590221434 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19800.pdb -0.195603312324 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19900.pdb 0.300344138775 2026-07-24 11:48:48 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_20000.pdb -2.48822545963 2026-07-24 11:48:48 [..]809218523) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19994.pdb', -0.8348833422157977) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19995.pdb', -0.2824154425251431) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19996.pdb', 0.15304265669445954) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19997.pdb', -1.503141478365322) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19998.pdb', -0.04510923595151331) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_19999.pdb', -1.3262313749212655) ('/home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_20000.pdb', -2.4882254596338593) 13310.42user 992.56system 4:00:20elapsed 99%CPU (0avgtext+0avgdata 223700maxresident)k 751704inputs+9604344outputs (34major+193055520minor)pagefaults 0swaps 2026-07-24 11:48:48 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-24 11:48:48 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-24 11:48:49 100 best scored structures 2026-07-24 11:48:49 1 na-prot_9956.pdb -4.10783407016 2026-07-24 11:48:49 2 na-prot_384.pdb -4.09232828989 2026-07-24 11:48:49 3 na-prot_8396.pdb -4.08366499262 2026-07-24 11:48:49 4 na-prot_10909.pdb -4.05971695194 2026-07-24 11:48:49 5 na-prot_831.pdb -4.00512434401 2026-07-24 11:48:49 6 na-prot_1396.pdb -4.00361719543 2026-07-24 11:48:49 7 na-prot_484.pdb -3.96762587176 2026-07-24 11:48:49 8 na-prot_4940.pdb -3.96436190171 2026-07-24 11:48:49 9 na-prot_120.pdb -3.95270008374 2026-07-24 11:48:49 10 na-prot_9964.pdb -3.93191669903 2026-07-24 11:48:49 11 na-prot_8108.pdb -3.88878647926 2026-07-24 11:48:49 12 na-prot_1811.pdb -3.87266188475 2026-07-24 11:48:49 13 na-prot_2893.pdb -3.86986741084 2026-07-24 11:48:49 14 na-prot_5978.pdb -3.84686436591 2026-07-24 11:48:49 15 na-prot_17144.pdb -3.81150637581 2026-07-24 11:48:49 16 na-prot_503.pdb -3.79561003922 2026-07-24 11:48:49 17 na-prot_19191.pdb -3.78312411414 2026-07-24 11:48:49 18 na-prot_5699.pdb -3.77867963441 2026-07-24 11:48:49 19 na-prot_5405.pdb -3.77238145208 2026-07-24 11:48:49 20 na-prot_3783.pdb -3.76061200477 2026-07-24 11:48:49 21 na-prot_1076.pdb -3.75660053135 2026-07-24 11:48:49 22 na-prot_19419.pdb -3.69562678211 2026-07-24 11:48:49 23 na-prot_2005.pdb -3.69043797657 2026-07-24 11:48:49 24 na-prot_7492.pdb -3.68928207599 2026-07-24 11:48:49 25 na-prot_1535.pdb -3.68705576418 2026-07-24 11:48:49 26 na-prot_11406.pdb -3.6538082878 2026-07-24 11:48:49 27 na-prot_32.pdb -3.6528632225 2026-07-24 11:48:49 28 na-prot_508.pdb -3.63336936407 2026-07-24 11:48:49 29 na-prot_11177.pdb -3.63127507899 2026-07-24 11:48:49 30 na-prot_91.pdb -3.61850219417 2026-07-24 11:48:49 31 na-prot_291.pdb -3.61473810759 2026-07-24 11:48:49 32 na-prot_9475.pdb -3.61332027278 2026-07-24 11:48:49 33 na-prot_4794.pdb -3.61316846248 2026-07-24 11:48:49 34 na-prot_18147.pdb -3.61173946898 2026-07-24 11:48:49 35 na-prot_424.pdb -3.61027875003 2026-07-24 11:48:49 36 na-prot_10043.pdb -3.60430245982 2026-07-24 11:48:49 37 na-prot_12316.pdb -3.59908287086 2026-07-24 11:48:49 38 na-prot_18493.pdb -3.59683481601 2026-07-24 11:48:49 39 na-prot_17332.pdb -3.59347723398 2026-07-24 11:48:49 40 na-prot_16310.pdb -3.59150794142 2026-07-24 11:48:49 41 na-prot_160.pdb -3.5815828818 2026-07-24 11:48:49 42 na-prot_74.pdb -3.57471516009 2026-07-24 11:48:49 43 na-prot_15160.pdb -3.56993240845 2026-07-24 11:48:49 44 na-prot_1832.pdb -3.56293585406 2026-07-24 11:48:49 45 na-prot_17532.pdb -3.55409131862 2026-07-24 11:48:49 46 na-prot_319.pdb -3.55293725407 2026-07-24 11:48:49 47 na-prot_6561.pdb -3.55148872148 2026-07-24 11:48:49 48 na-prot_73.pdb -3.54345460464 2026-07-24 11:48:49 49 na-prot_16.pdb -3.53492539502 2026-07-24 11:48:49 50 na-prot_9411.pdb -3.51901861931 2026-07-24 11:48:49 51 na-prot_515.pdb -3.51405189247 2026-07-24 11:48:49 52 na-prot_9232.pdb -3.49981645711 2026-07-24 11:48:49 53 na-prot_10066.pdb -3.48662087549 2026-07-24 11:48:49 54 na-prot_101.pdb -3.48317025779 2026-07-24 11:48:49 55 na-prot_9038.pdb -3.48051262555 2026-07-24 11:48:49 56 na-prot_141.pdb -3.47967604117 2026-07-24 11:48:49 57 na-prot_18829.pdb -3.47961626949 2026-07-24 11:48:49 58 na-prot_3774.pdb -3.47913967303 2026-07-24 11:48:49 59 na-prot_471.pdb -3.47871350483 2026-07-24 11:48:49 60 na-prot_133.pdb -3.477007596 2026-07-24 11:48:49 61 na-prot_2628.pdb -3.4760308979 2026-07-24 11:48:49 62 na-prot_8137.pdb -3.47294585674 2026-07-24 11:48:49 63 na-prot_6732.pdb -3.46764307263 2026-07-24 11:48:49 64 na-prot_14739.pdb -3.45589755691 2026-07-24 11:48:49 65 na-prot_5531.pdb -3.45365298382 2026-07-24 11:48:49 66 na-prot_15472.pdb -3.4521839342 2026-07-24 11:48:49 67 na-prot_10000.pdb -3.4478505142 2026-07-24 11:48:49 68 na-prot_7325.pdb -3.44424653642 2026-07-24 11:48:49 69 na-prot_22.pdb -3.43805252784 2026-07-24 11:48:49 70 na-prot_143.pdb -3.43611081966 2026-07-24 11:48:49 71 na-prot_1510.pdb -3.43417263147 2026-07-24 11:48:49 72 na-prot_6698.pdb -3.42408436448 2026-07-24 11:48:49 73 na-prot_1826.pdb -3.41958126075 2026-07-24 11:48:49 74 na-prot_1393.pdb -3.40767192056 2026-07-24 11:48:49 75 na-prot_10046.pdb -3.39911954471 2026-07-24 11:48:49 76 na-prot_237.pdb -3.39463948334 2026-07-24 11:48:49 77 na-prot_1658.pdb -3.39163050332 2026-07-24 11:48:49 78 na-prot_10917.pdb -3.39126851119 2026-07-24 11:48:49 79 na-prot_18189.pdb -3.38912282837 2026-07-24 11:48:49 80 na-prot_907.pdb -3.38824844349 2026-07-24 11:48:49 81 na-prot_2900.pdb -3.38719966162 2026-07-24 11:48:49 82 na-prot_11979.pdb -3.38273509854 2026-07-24 11:48:49 83 na-prot_2932.pdb -3.37745615221 2026-07-24 11:48:49 84 na-prot_1741.pdb -3.36937124409 2026-07-24 11:48:49 85 na-prot_6254.pdb -3.36392240137 2026-07-24 11:48:49 86 na-prot_8737.pdb -3.35233859377 2026-07-24 11:48:49 87 na-prot_2794.pdb -3.35037815257 2026-07-24 11:48:49 88 na-prot_69.pdb -3.34515982069 2026-07-24 11:48:49 89 na-prot_12503.pdb -3.33879139188 2026-07-24 11:48:49 90 na-prot_11971.pdb -3.33676316827 2026-07-24 11:48:49 91 na-prot_847.pdb -3.33441791994 2026-07-24 11:48:49 92 na-prot_42.pdb -3.33305155827 2026-07-24 11:48:49 93 na-prot_17861.pdb -3.33135663302 2026-07-24 11:48:49 94 na-prot_18750.pdb -3.33130965255 2026-07-24 11:48:49 95 na-prot_16414.pdb -3.3283127534 2026-07-24 11:48:49 96 na-prot_3803.pdb -3.32685912122 2026-07-24 11:48:49 97 na-prot_5519.pdb -3.32657866361 2026-07-24 11:48:49 98 na-prot_3075.pdb -3.31962251506 2026-07-24 11:48:49 99 na-prot_11578.pdb -3.31700842057 2026-07-24 11:48:49 100 na-prot_9509.pdb -3.31368363663 2026-07-24 11:48:49 Chains: B 2026-07-24 11:49:00 100 best scored structures 2026-07-24 11:49:00 GRAMM analysis selected for further analysis: prot-na_10 2026-07-24 11:49:00 Cluster #1 with 17 structures 2026-07-24 11:49:00 1 na-prot_9956.pdb -4.10783407016 2026-07-24 11:49:00 2 na-prot_120.pdb -3.95270008374 2026-07-24 11:49:00 3 na-prot_5978.pdb -3.84686436591 2026-07-24 11:49:00 4 na-prot_3783.pdb -3.76061200477 2026-07-24 11:49:00 5 na-prot_19419.pdb -3.69562678211 2026-07-24 11:49:00 6 na-prot_2005.pdb -3.69043797657 2026-07-24 11:49:00 7 na-prot_508.pdb -3.63336936407 2026-07-24 11:49:00 8 na-prot_18147.pdb -3.61173946898 2026-07-24 11:49:00 9 na-prot_17332.pdb -3.59347723398 2026-07-24 11:49:00 10 na-prot_319.pdb -3.55293725407 2026-07-24 11:49:00 11 na-prot_9232.pdb -3.49981645711 2026-07-24 11:49:00 12 na-prot_101.pdb -3.48317025779 2026-07-24 11:49:00 13 na-prot_3774.pdb -3.47913967303 2026-07-24 11:49:00 14 na-prot_471.pdb -3.47871350483 2026-07-24 11:49:00 15 na-prot_14739.pdb -3.45589755691 2026-07-24 11:49:00 16 na-prot_1393.pdb -3.40767192056 2026-07-24 11:49:00 17 na-prot_2794.pdb -3.35037815257 2026-07-24 11:49:00 Cluster #2 with 14 structures 2026-07-24 11:49:00 1 na-prot_384.pdb -4.09232828989 2026-07-24 11:49:00 2 na-prot_484.pdb -3.96762587176 2026-07-24 11:49:00 3 na-prot_4940.pdb -3.96436190171 2026-07-24 11:49:00 4 na-prot_1811.pdb -3.87266188475 2026-07-24 11:49:00 5 na-prot_32.pdb -3.6528632225 2026-07-24 11:49:00 6 na-prot_291.pdb -3.61473810759 2026-07-24 11:49:00 7 na-prot_10043.pdb -3.60430245982 2026-07-24 11:49:00 8 na-prot_1832.pdb -3.56293585406 2026-07-24 11:49:00 9 na-prot_73.pdb -3.54345460464 2026-07-24 11:49:00 10 na-prot_10066.pdb -3.48662087549 2026-07-24 11:49:00 11 na-prot_133.pdb -3.477007596 2026-07-24 11:49:00 12 na-prot_907.pdb -3.38824844349 2026-07-24 11:49:00 13 na-prot_2900.pdb -3.38719966162 2026-07-24 11:49:00 14 na-prot_847.pdb -3.33441791994 2026-07-24 11:49:00 Cluster #3 with 12 structures 2026-07-24 11:49:00 1 na-prot_503.pdb -3.79561003922 2026-07-24 11:49:00 2 na-prot_5699.pdb -3.77867963441 2026-07-24 11:49:00 3 na-prot_11177.pdb -3.63127507899 2026-07-24 11:49:00 4 na-prot_91.pdb -3.61850219417 2026-07-24 11:49:00 5 na-prot_424.pdb -3.61027875003 2026-07-24 11:49:00 6 na-prot_15160.pdb -3.56993240845 2026-07-24 11:49:00 7 na-prot_16.pdb -3.53492539502 2026-07-24 11:49:00 8 na-prot_8137.pdb -3.47294585674 2026-07-24 11:49:00 9 na-prot_1510.pdb -3.43417263147 2026-07-24 11:49:00 10 na-prot_237.pdb -3.39463948334 2026-07-24 11:49:00 11 na-prot_8737.pdb -3.35233859377 2026-07-24 11:49:00 12 na-prot_42.pdb -3.33305155827 2026-07-24 11:49:00 Cluster #4 with 10 structures 2026-07-24 11:49:00 1 na-prot_6561.pdb -3.55148872148 2026-07-24 11:49:00 2 na-prot_515.pdb -3.51405189247 2026-07-24 11:49:00 3 na-prot_141.pdb -3.47967604117 2026-07-24 11:49:00 4 na-prot_6732.pdb -3.46764307263 2026-07-24 11:49:00 5 na-prot_10000.pdb -3.4478505142 2026-07-24 11:49:00 6 na-prot_7325.pdb -3.44424653642 2026-07-24 11:49:00 7 na-prot_22.pdb -3.43805252784 2026-07-24 11:49:00 8 na-prot_143.pdb -3.43611081966 2026-07-24 11:49:00 9 na-prot_10917.pdb -3.39126851119 2026-07-24 11:49:00 10 na-prot_3075.pdb -3.31962251506 2026-07-24 11:49:00 Cluster #5 with 5 structures 2026-07-24 11:49:00 1 na-prot_5405.pdb -3.77238145208 2026-07-24 11:49:00 2 na-prot_1535.pdb -3.68705576418 2026-07-24 11:49:00 3 na-prot_4794.pdb -3.61316846248 2026-07-24 11:49:00 4 na-prot_6698.pdb -3.42408436448 2026-07-24 11:49:00 5 na-prot_6254.pdb -3.36392240137 2026-07-24 11:49:00 Sent to refinement: clusters_found|na-prot_9956.pdb|na-prot_384.pdb|na-prot_503.pdb 2026-07-24 11:49:00 Sent to refinement: clusters_found|na-prot_9956.pdb|na-prot_384.pdb|na-prot_503.pdb 2026-07-24 11:49:00 DARS clustering end 2026-07-24 11:49:00 MC (refinement) init 2026-07-24 11:49:00 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/ 2026-07-24 11:49:00 Refinement of #1 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_9956.pdb 2026-07-24 11:49:00 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.pdb 2026-07-24 11:52:00 run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 771, in fig.savefig("e_step.png", dpi = 500, format = 'png', transparent = False) File "/usr/local/lib/python2.7/dist-packages/matplotlib/figure.py", line 1814, in savefig self.canvas.print_figure(fname, **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backend_bases.py", line 2259, in print_figure **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 507, in print_png FigureCanvasAgg.draw(self) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 422, in draw self.renderer = self.get_renderer(cleared=True) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 444, in get_renderer self.renderer = RendererAgg(w, h, self.figure.dpi) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 92, in __init__ self._renderer = _RendererAgg(int(width), int(height), dpi, debug=False) MemoryError: In RendererAgg: Out of memory 2026-07-24 11:52:00 Refinement of #2 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_384.pdb 2026-07-24 11:52:00 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.pdb 2026-07-24 11:54:42 run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 631, in change_atom_list, change_chains, change_chains1, axis, angle = rotation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 284, in rotation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 182, in deepcopy rv = reductor(2) MemoryError 2026-07-24 11:54:42 Refinement of #3 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_503.pdb 2026-07-24 11:54:42 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.pdb 2026-07-24 11:57:00 run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 628, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR,rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 232, in init_atom residue.add(atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Residue.py", line 83, in add Entity.add(self, atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Entity.py", line 89, in add self.child_dict[entity_id]=entity MemoryError 2026-07-24 11:57:00 start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.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 - -234238.82 -601094.70 -153144.12 520000.00 1 R -194106.24 -600839.17 -153267.07 560000.00 T= 15000.0 K progress 0.1 2 T -111699.69 -627513.49 -164186.20 680000.00 T= 14985.295 K progress 0.2 3 R -112057.78 -622342.74 -169715.04 680000.00 T= 14970.59 K progress 0.3 4 T -220072.73 -621668.04 -158404.69 560000.00 T= 14955.885 K progress 0.4 5 R -229239.44 -598612.56 -150626.89 520000.00 T= 14941.18 K progress 0.5 6 R -420663.67 -623245.35 -157418.32 360000.00 T= 14926.475 K progress 0.6 7 T -530467.79 -594874.96 -135592.83 200000.00 T= 14911.77 K progress 0.7 8 T -589234.98 -604186.87 -145048.11 160000.00 T= 14852.95 K progress 0.8 9 R -596444.36 -610603.09 -145841.27 160000.00 T= 14838.245 K progress 0.9 10 R -168787.88 -444873.63 -123914.26 400000.00 T= 14779.425 K progress 1.0 11 T -382515.96 -566708.64 -135807.32 320000.00 T= 14764.72 K progress 1.1 12 R -382618.60 -566811.28 -135807.32 320000.00 T= 14720.605 K progress 1.2 13 R -385350.45 -568173.25 -137177.20 320000.00 T= 14691.195 K progress 1.3 14 T -363084.15 -549057.06 -134027.09 320000.00 T= 14676.49 K progress 1.4 15 T -389620.32 -607752.79 -141867.53 360000.00 T= 14661.785 K progress 1.5 16 R -351060.86 -604561.19 -146499.67 400000.00 T= 14632.375 K progress 1.6 17 T -373367.58 -693647.89 -159719.70 480000.00 T= 14617.67 K progress 1.7 18 R -324982.53 -643802.59 -161179.94 480000.00 T= 14602.965 K progress 1.8 19 T -284240.55 -635913.85 -168326.70 520000.00 T= 14573.555 K progress 1.9 20 T -421651.75 -628134.61 -153517.14 360000.00 T= 14514.735 K progress 2.0 21 T -318478.53 -632838.04 -165640.49 480000.00 T= 14500.03 K progress 2.1 22 R -316451.88 -633928.45 -162523.42 480000.00 T= 14470.62 K progress 2.2 23 R -335614.63 -642812.20 -172802.43 480000.00 T= 14455.915 K progress 2.3 24 R -334895.38 -647302.17 -167593.21 480000.00 T= 14441.21 K progress 2.4 25 T -206554.56 -557740.12 -128814.44 480000.00 T= 14426.505 K progress 2.5 26 R -173929.17 -526825.93 -127103.24 480000.00 T= 14411.8 K progress 2.6 27 R -344720.18 -532900.09 -131820.09 320000.00 T= 14397.095 K progress 2.7 28 R -359105.95 -545999.66 -133106.29 320000.00 T= 14382.39 K progress 2.8 29 T -403274.57 -585453.61 -137820.96 320000.00 T= 14352.98 K progress 2.9 30 T -361790.29 -575082.02 -146708.26 360000.00 T= 14323.57 K progress 3.0 31 T -293686.17 -504638.96 -149047.21 360000.00 T= 14294.16 K progress 3.1 32 R -316382.81 -499624.28 -136758.54 320000.00 T= 14264.75 K progress 3.2 33 R -409035.37 -586506.90 -142528.46 320000.00 T= 14250.045 K progress 3.3 34 R -469626.26 -642845.90 -146780.36 320000.00 T= 14235.34 K progress 3.4 35 T -613262.95 -622636.06 -150626.89 160000.00 T= 14220.635 K progress 3.5 36 R -601018.78 -634392.05 -166626.73 200000.00 T= 14117.7 K progress 3.6 37 T -557985.57 -599764.56 -118221.00 160000.00 T= 14088.29 K progress 3.7 38 R -547226.80 -604478.05 -142748.75 200000.00 T= 14058.88 K progress 3.8 39 R -453135.14 -646933.23 -166201.90 360000.00 T= 14044.175 K progress 3.9 40 R -581782.86 -621387.57 -160395.29 200000.00 T= 14029.47 K progress 4.0 41 T -407049.03 -644392.29 -162656.74 400000.00 T= 13941.24 K progress 4.1 42 R -580687.39 -634810.09 -145877.30 200000.00 T= 13882.42 K progress 4.2 43 R -527592.32 -598967.82 -128624.50 200000.00 T= 13794.19 K progress 4.3 44 R -522479.36 -603234.40 -119244.97 200000.00 T= 13735.37 K progress 4.4 45 R -520367.79 -597691.23 -122676.56 200000.00 T= 13705.96 K progress 4.5 46 R -514911.07 -588601.76 -126309.31 200000.00 T= 13691.255 K progress 4.6 47 R -520367.79 -597691.23 -122676.56 200000.00 T= 13676.55 K progress 4.7 48 T -520367.20 -578174.96 -102192.24 160000.00 T= 13661.845 K progress 4.8 49 T -514129.63 -588962.46 -125167.17 200000.00 T= 13603.025 K progress 4.9 50 R -491054.93 -559762.62 -131292.31 200000.00 T= 13573.615 K progress 5.0 51 R -512126.63 -585563.28 -126563.34 200000.00 T= 13529.5 K progress 5.1 52 R -455709.72 -598576.54 -137133.18 280000.00 T= 13514.795 K progress 5.2 53 T -504537.61 -552483.00 -112054.60 160000.00 T= 13500.09 K progress 5.3 54 T -472871.72 -552729.54 -120142.18 200000.00 T= 13485.385 K progress 5.4 55 T -449159.80 -648370.70 -160789.09 360000.00 T= 13455.975 K progress 5.5 56 R -410199.93 -652332.57 -157867.36 400000.00 T= 13397.155 K progress 5.6 57 R -390933.16 -639827.27 -151105.89 400000.00 T= 13382.45 K progress 5.7 58 T -514964.32 -593928.93 -121035.38 200000.00 T= 13367.745 K progress 5.8 59 T -378587.58 -589766.91 -108820.67 320000.00 T= 13338.335 K progress 5.9 60 T -349686.77 -564159.23 -105527.55 320000.00 T= 13191.285 K progress 6.0 61 R -312011.14 -566145.49 -105865.65 360000.00 T= 13176.58 K progress 6.1 62 R -354182.20 -572803.33 -101378.87 320000.00 T= 13161.875 K progress 6.2 63 R -337269.88 -582279.96 -114989.92 360000.00 T= 13132.465 K progress 6.3 64 R -358706.10 -592429.71 -126276.39 360000.00 T= 13117.76 K progress 6.4 65 R -334575.66 -583636.82 -110938.85 360000.00 T= 13058.94 K progress 6.5 66 T -344262.73 -585877.26 -118385.47 360000.00 T= 13044.235 K progress 6.6 67 R -367168.80 -603079.45 -124089.35 360000.00 T= 13014.825 K progress 6.7 68 T -315612.99 -624624.07 -130988.92 440000.00 T= 12985.415 K progress 6.8 69 R -320681.81 -659550.34 -141131.47 480000.00 T= 12970.71 K progress 6.9 70 T -381585.46 -642169.44 -139416.02 400000.00 T= 12956.005 K progress 7.0 71 R -323396.57 -565870.51 -117526.05 360000.00 T= 12882.48 K progress 7.1 72 T -412181.69 -630985.56 -141196.14 360000.00 T= 12853.07 K progress 7.2 73 R -409484.94 -628033.58 -141451.35 360000.00 T= 12691.315 K progress 7.3 74 T -319141.20 -571373.03 -107768.17 360000.00 T= 12514.855 K progress 7.4 75 R -122517.92 -539528.08 -102989.84 520000.00 T= 12500.15 K progress 7.5 76 T -96507.16 -558564.02 -97943.14 560000.00 T= 12485.445 K progress 7.6 77 R -422886.00 -638491.31 -104394.69 320000.00 T= 12470.74 K progress 7.7 78 R -415916.06 -590214.73 -105701.33 280000.00 T= 12441.33 K progress 7.8 79 T -271907.02 -591062.92 -120844.09 440000.00 T= 12323.69 K progress 7.9 80 T -306086.69 -583485.38 -122601.31 400000.00 T= 12308.985 K progress 8.0 81 T -433982.12 -645265.95 -108716.17 320000.00 T= 12294.28 K progress 8.1 82 R -448303.39 -614652.16 -113651.23 280000.00 T= 12206.05 K progress 8.2 83 R -430574.81 -603086.71 -107488.10 280000.00 T= 12147.23 K progress 8.3 84 R -442944.40 -608034.80 -114909.60 280000.00 T= 12059.0 K progress 8.4 85 T -199750.10 -637022.58 -122727.52 560000.00 T= 12029.59 K progress 8.5 86 T -251368.98 -610796.94 -120572.04 480000.00 T= 12000.18 K progress 8.6 87 R -186401.18 -625722.61 -120678.58 560000.00 T= 11985.475 K progress 8.7 88 T -212593.53 -583462.28 -109131.25 480000.00 T= 11970.77 K progress 8.8 89 T 22423.20 -602897.74 -134679.06 760000.00 T= 11941.36 K progress 8.9 90 R -85662.28 -578313.96 -107348.33 600000.00 T= 11867.835 K progress 9.0 91 R -77307.75 -545104.93 -92202.82 560000.00 T= 11853.13 K progress 9.1 92 R -223920.46 -552102.84 -111817.62 440000.00 T= 11838.425 K progress 9.2 93 R -250489.75 -596589.79 -133899.96 480000.00 T= 11823.72 K progress 9.3 94 R 12303.78 -607979.77 -139716.45 760000.00 T= 11809.015 K progress 9.4 95 T 102220.66 -567924.12 -129855.21 800000.00 T= 11764.9 K progress 9.5 96 T -12885.39 -544112.04 -108773.35 640000.00 T= 11750.195 K progress 9.6 97 R -8634.60 -525489.67 -123144.93 640000.00 T= 11720.785 K progress 9.7 98 T 134095.43 -477281.97 -108622.60 720000.00 T= 11706.08 K progress 9.8 99 T 81522.33 -478401.13 -120076.54 680000.00 T= 11691.375 K progress 9.9 100 R 132101.94 -576175.46 -131722.60 840000.00 T= 11676.67 K progress 10.0 101 R 165529.30 -552298.36 -122172.34 840000.00 T= 11647.26 K progress 10.1 102 R 176535.57 -535248.43 -128216.00 840000.00 T= 11603.145 K progress 10.2 103 R 176535.57 -535248.43 -128216.00 840000.00 T= 11573.735 K progress 10.3 104 R -8270.17 -621582.68 -146687.49 760000.00 T= 11544.325 K progress 10.4 105 R -24165.56 -574545.93 -129619.62 680000.00 T= 11514.915 K progress 10.5 106 T -152226.19 -549417.70 -122808.49 520000.00 T= 11500.21 K progress 10.6 107 T -131855.43 -538838.75 -113016.68 520000.00 T= 11397.275 K progress 10.7 108 T -8486.26 -603016.21 -125470.04 720000.00 T= 11382.57 K progress 10.8 109 T -41072.78 -618005.38 -143067.40 720000.00 T= 11367.865 K progress 10.9 110 R -87699.20 -528270.94 -119428.27 560000.00 T= 11338.455 K progress 11.0 111 R -105160.63 -506197.81 -118962.82 520000.00 T= 11323.75 K progress 11.1 112 R -86567.35 -555861.83 -130705.52 600000.00 T= 11309.045 K progress 11.2 113 T -78961.96 -581476.54 -137485.42 640000.00 T= 11294.34 K progress 11.3 114 R -281751.76 -554669.67 -127082.09 400000.00 T= 11279.635 K progress 11.4 115 R -281751.76 -554669.67 -127082.09 400000.00 T= 11220.815 K progress 11.5 116 R -45867.42 -500816.27 -105051.15 560000.00 T= 11191.405 K progress 11.6 117 R -133635.00 -407651.41 -85983.59 360000.00 T= 11176.7 K progress 11.7 118 T -52083.16 -469421.78 -102661.39 520000.00 T= 11161.995 K progress 11.8 119 T -23165.75 -494927.91 -128237.84 600000.00 T= 11147.29 K progress 11.9 120 R -58692.14 -475436.39 -103255.75 520000.00 T= 11132.585 K progress 12.0 121 T -199533.83 -436836.76 -82697.07 320000.00 T= 11103.175 K progress 12.1 122 T -358350.36 -542111.50 -96238.86 280000.00 T= 11088.47 K progress 12.2 123 T -399697.67 -549564.94 -90132.74 240000.00 T= 11073.765 K progress 12.3 124 R -414431.07 -562403.53 -92027.54 240000.00 T= 11029.65 K progress 12.4 125 R -423154.07 -566839.76 -96314.32 240000.00 T= 10941.42 K progress 12.5 126 R -389290.73 -537454.83 -91835.90 240000.00 T= 10912.01 K progress 12.6 127 T -558376.12 -502427.40 -95948.72 40000.00 T= 10867.895 K progress 12.7 128 R -536000.19 -480408.05 -95592.14 40000.00 T= 10853.19 K progress 12.8 129 R -557872.92 -501924.20 -95948.72 40000.00 T= 10779.665 K progress 12.9 130 T -398914.50 -489126.04 -109788.46 200000.00 T= 10764.96 K progress 13.0 131 T -303387.44 -510320.23 -113067.21 320000.00 T= 10735.55 K progress 13.1 132 T -378998.06 -472269.72 -106728.34 200000.00 T= 10720.845 K progress 13.2 133 R -365501.20 -482266.42 -123234.79 240000.00 T= 10691.435 K progress 13.3 134 R -410041.30 -488297.58 -121743.72 200000.00 T= 10647.32 K progress 13.4 135 R -380659.98 -433893.02 -106766.96 160000.00 T= 10632.615 K progress 13.5 136 T -440603.12 -483681.71 -116921.40 160000.00 T= 10617.91 K progress 13.6 137 R -435516.68 -512117.43 -123399.26 200000.00 T= 10544.385 K progress 13.7 138 T -439822.64 -475398.18 -124424.46 160000.00 T= 10470.86 K progress 13.8 139 R -468305.85 -448658.27 -99647.58 80000.00 T= 10456.155 K progress 13.9 140 T -469031.50 -418848.35 -90183.15 40000.00 T= 10441.45 K progress 14.0 141 T -446814.94 -469707.69 -97107.25 120000.00 T= 10426.745 K progress 14.1 142 T -322361.00 -508889.39 -93471.61 280000.00 T= 10412.04 K progress 14.2 143 T -313229.84 -522850.80 -110379.04 320000.00 T= 10397.335 K progress 14.3 144 R -436256.09 -498737.29 -97518.80 160000.00 T= 10382.63 K progress 14.4 145 T -304368.87 -524455.67 -99913.20 320000.00 T= 10353.22 K progress 14.5 146 R -341181.37 -541663.97 -119517.41 320000.00 T= 10309.105 K progress 14.6 147 T -360614.47 -527054.27 -113560.20 280000.00 T= 10294.4 K progress 14.7 148 R -379775.94 -454741.61 -85034.32 160000.00 T= 10264.99 K progress 14.8 149 R -387675.75 -429088.09 -78587.66 120000.00 T= 10250.285 K progress 14.9 150 T -352634.55 -405007.20 -67627.35 120000.00 T= 10235.58 K progress 15.0 151 T -394667.56 -432865.01 -81802.55 120000.00 T= 10220.875 K progress 15.1 152 T -425731.27 -428561.62 -77169.65 80000.00 T= 10191.465 K progress 15.2 153 T -546275.45 -463611.93 -82663.52 0.00 T= 10176.76 K progress 15.3 154 T -414800.45 -377408.48 -77391.97 40000.00 T= 10073.825 K progress 15.4 155 R -415241.79 -381733.87 -73507.92 40000.00 T= 10059.12 K progress 15.5 156 T -338564.53 -344280.97 -74283.56 80000.00 T= 10029.71 K progress 15.6 157 T -403838.29 -366821.55 -77016.74 40000.00 T= 10000.3 K progress 15.7 158 T -378748.27 -316592.41 -62155.86 0.00 T= 9985.595 K progress 15.8 159 T -399262.82 -329561.50 -69701.32 0.00 T= 9956.185 K progress 15.9 160 R -419031.17 -347256.99 -71774.19 0.00 T= 9912.07 K progress 16.0 161 R -423013.31 -351239.13 -71774.19 0.00 T= 9897.365 K progress 16.1 162 R -442563.26 -400528.54 -82034.72 40000.00 T= 9882.66 K progress 16.2 163 R -461852.20 -409602.66 -92249.54 40000.00 T= 9853.25 K progress 16.3 164 R -439297.51 -400923.56 -78373.95 40000.00 T= 9838.545 K progress 16.4 165 R -450399.05 -407327.25 -83071.80 40000.00 T= 9823.84 K progress 16.5 166 R -451032.49 -404917.03 -86115.46 40000.00 T= 9794.43 K progress 16.6 167 R -464746.44 -421520.52 -83225.93 40000.00 T= 9779.725 K progress 16.7 168 R -513181.37 -457528.86 -95652.50 40000.00 T= 9750.315 K progress 16.8 169 R -516641.82 -465295.34 -91346.48 40000.00 T= 9735.61 K progress 16.9 170 R -521674.42 -467716.56 -93957.87 40000.00 T= 9720.905 K progress 17.0 171 R -461863.27 -452316.03 -89547.24 80000.00 T= 9691.495 K progress 17.1 172 T -477027.77 -462506.71 -94521.06 80000.00 T= 9676.79 K progress 17.2 173 T -397578.77 -391341.03 -86237.75 80000.00 T= 9662.085 K progress 17.3 174 T -407583.41 -377618.50 -69964.91 40000.00 T= 9632.675 K progress 17.4 175 R -399626.88 -370579.67 -69047.21 40000.00 T= 9603.265 K progress 17.5 176 R -395858.64 -369334.77 -66523.88 40000.00 T= 9588.56 K progress 17.6 177 R -394323.87 -367799.99 -66523.88 40000.00 T= 9573.855 K progress 17.7 178 R -387222.39 -360764.39 -66458.00 40000.00 T= 9559.15 K progress 17.8 179 R -396754.59 -369158.32 -67596.28 40000.00 T= 9544.445 K progress 17.9 180 R -401401.71 -370055.49 -71346.21 40000.00 T= 9529.74 K progress 18.0 181 T -418811.28 -376407.92 -82403.36 40000.00 T= 9515.035 K progress 18.1 182 R -426866.99 -394882.72 -71984.27 40000.00 T= 9500.33 K progress 18.2 183 R -423564.07 -384138.18 -79425.89 40000.00 T= 9470.92 K progress 18.3 184 T -448577.95 -405559.31 -83018.64 40000.00 T= 9456.215 K progress 18.4 185 R -420953.06 -389370.12 -71582.94 40000.00 T= 9426.805 K progress 18.5 186 R -441629.73 -394183.85 -87445.87 40000.00 T= 9412.1 K progress 18.6 187 R -455483.73 -410883.06 -84600.67 40000.00 T= 9397.395 K progress 18.7 188 R -444088.98 -396306.62 -87782.36 40000.00 T= 9367.985 K progress 18.8 189 R -443941.79 -396636.82 -87304.97 40000.00 T= 9353.28 K progress 18.9 190 T -417796.23 -385532.47 -72263.76 40000.00 T= 9338.575 K progress 19.0 191 T -454612.73 -404617.79 -89994.95 40000.00 T= 9323.87 K progress 19.1 192 R -444583.14 -403635.54 -80947.60 40000.00 T= 9265.05 K progress 19.2 193 T -474159.26 -409052.89 -105106.37 40000.00 T= 9250.345 K progress 19.3 194 T -446574.11 -402122.58 -84451.53 40000.00 T= 9235.64 K progress 19.4 195 R -475494.86 -419328.60 -96166.26 40000.00 T= 9220.935 K progress 19.5 196 T -519140.74 -464963.10 -94177.64 40000.00 T= 9191.525 K progress 19.6 197 T -473239.06 -426065.74 -87173.32 40000.00 T= 9176.82 K progress 19.7 198 R -480284.22 -434357.71 -85926.51 40000.00 T= 9132.705 K progress 19.8 199 R -482138.61 -432512.37 -89626.23 40000.00 T= 9103.295 K progress 19.9 200 R -496387.69 -479052.48 -97335.21 80000.00 T= 9073.885 K progress 20.0 Long traj 201 T -547701.00 -523005.90 -104695.10 80000.00 T= 9059.18 K progress 20.1 202 R -512438.66 -499216.51 -93222.15 80000.00 T= 9000.36 K progress 20.2 203 T -559050.50 -501376.61 -97673.89 40000.00 T= 8941.54 K progress 20.3 204 R -554583.24 -492571.84 -102011.40 40000.00 T= 8912.13 K progress 20.4 205 R -541103.78 -519554.33 -101549.45 80000.00 T= 8897.425 K progress 20.5 206 R -580466.91 -520417.75 -100049.16 40000.00 T= 8882.72 K progress 20.6 207 T -490159.59 -527433.43 -82726.16 120000.00 T= 8853.31 K progress 20.7 208 T -510290.42 -506170.10 -84120.32 80000.00 T= 8838.605 K progress 20.8 209 T -532195.26 -475317.41 -96877.85 40000.00 T= 8809.195 K progress 20.9 210 T -541934.26 -444735.88 -97198.38 0.00 T= 8794.49 K progress 21.0 211 T -517346.83 -459346.01 -98000.81 40000.00 T= 8779.785 K progress 21.1 212 R -483567.85 -406692.27 -76875.58 0.00 T= 8765.08 K progress 21.2 213 R -485397.75 -407092.28 -78305.48 0.00 T= 8750.375 K progress 21.3 214 R -450211.80 -413126.67 -77085.14 40000.00 T= 8735.67 K progress 21.4 215 T -473497.55 -395939.93 -77557.62 0.00 T= 8706.26 K progress 21.5 216 T -474924.73 -401906.28 -73018.45 0.00 T= 8691.555 K progress 21.6 217 T -401267.96 -419245.44 -62022.52 80000.00 T= 8676.85 K progress 21.7 218 R -417172.25 -393161.13 -64011.12 40000.00 T= 8662.145 K progress 21.8 219 R -369373.10 -423708.00 -65665.10 120000.00 T= 8647.44 K progress 21.9 220 T -444536.00 -410469.97 -74066.04 40000.00 T= 8632.735 K progress 22.0 221 T -456507.95 -421222.75 -75285.20 40000.00 T= 8603.325 K progress 22.1 222 T -441903.90 -379001.09 -62902.81 0.00 T= 8588.62 K progress 22.2 223 T -437981.09 -385664.94 -52316.16 0.00 T= 8573.915 K progress 22.3 224 T -454881.28 -393496.44 -61384.85 0.00 T= 8544.505 K progress 22.4 225 R -413846.77 -400215.38 -53631.39 40000.00 T= 8529.8 K progress 22.5 226 R -440337.72 -423817.76 -56519.96 40000.00 T= 8515.095 K progress 22.6 227 R -435922.03 -416293.62 -59628.41 40000.00 T= 8500.39 K progress 22.7 228 T -430309.25 -403337.75 -66971.50 40000.00 T= 8485.685 K progress 22.8 229 R -462735.17 -470506.96 -72228.21 80000.00 T= 8470.98 K progress 22.9 230 T -452836.39 -421909.50 -70926.89 40000.00 T= 8456.275 K progress 23.0 231 T -441429.98 -450731.52 -70698.46 80000.00 T= 8441.57 K progress 23.1 232 R -517426.76 -481622.55 -75804.21 40000.00 T= 8426.865 K progress 23.2 233 T -525738.34 -474826.13 -90912.21 40000.00 T= 8412.16 K progress 23.3 234 R -419437.28 -456890.59 -82546.70 120000.00 T= 8397.455 K progress 23.4 235 R -527816.91 -476904.71 -90912.21 40000.00 T= 8382.75 K progress 23.5 236 T -522315.76 -456200.08 -106115.67 40000.00 T= 8368.045 K progress 23.6 237 R -499869.62 -441007.17 -98862.45 40000.00 T= 8338.635 K progress 23.7 238 R -501898.14 -444335.15 -97562.99 40000.00 T= 8309.225 K progress 23.8 239 R -503791.23 -444940.42 -98850.81 40000.00 T= 8294.52 K progress 23.9 240 R -503791.23 -444940.42 -98850.81 40000.00 T= 8279.815 K progress 24.0 241 T -493523.70 -472632.91 -100890.79 80000.00 T= 8250.405 K progress 24.1 242 T -512425.47 -467905.48 -84519.99 40000.00 T= 8235.7 K progress 24.2 243 R -514373.71 -471193.40 -83180.31 40000.00 T= 8220.995 K progress 24.3 244 T -507704.87 -459670.13 -88034.74 40000.00 T= 8206.29 K progress 24.4 245 T -509325.22 -450431.25 -98893.98 40000.00 T= 8191.585 K progress 24.5 246 T -544678.12 -484942.96 -99735.17 40000.00 T= 8162.175 K progress 24.6 247 R -495894.11 -475296.48 -100597.63 80000.00 T= 8147.47 K progress 24.7 248 R -505831.32 -489359.42 -96471.90 80000.00 T= 8118.06 K progress 24.8 249 R -497245.46 -473505.38 -103740.08 80000.00 T= 8088.65 K progress 24.9 250 R -530136.94 -475735.06 -94401.88 40000.00 T= 8073.945 K progress 25.0 251 T -431417.90 -423313.71 -88104.18 80000.00 T= 8000.42 K progress 25.1 252 T -284879.08 -474991.44 -89887.64 280000.00 T= 7985.715 K progress 25.2 253 R -359927.83 -452449.55 -107478.27 200000.00 T= 7971.01 K progress 25.3 254 R -339516.90 -506353.48 -113163.42 280000.00 T= 7941.6 K progress 25.4 255 R -405828.72 -471488.67 -94340.06 160000.00 T= 7926.895 K progress 25.5 256 R -440368.64 -497552.33 -102816.31 160000.00 T= 7912.19 K progress 25.6 257 T -419555.75 -479630.19 -99925.55 160000.00 T= 7897.485 K progress 25.7 258 R -402816.59 -461514.65 -101301.93 160000.00 T= 7868.075 K progress 25.8 259 R -332383.63 -473510.52 -98873.11 240000.00 T= 7823.96 K progress 25.9 260 R -335012.15 -501935.41 -113076.74 280000.00 T= 7809.255 K progress 26.0 261 R -412697.29 -499605.66 -113091.63 200000.00 T= 7779.845 K progress 26.1 262 T -364958.46 -528165.23 -116793.23 280000.00 T= 7765.14 K progress 26.2 263 R -454298.69 -497095.08 -117203.60 160000.00 T= 7750.435 K progress 26.3 264 T -406787.53 -501845.77 -104941.76 200000.00 T= 7691.615 K progress 26.4 265 R -404033.24 -499184.20 -104849.04 200000.00 T= 7632.795 K progress 26.5 266 R -259539.58 -504532.42 -115007.16 360000.00 T= 7573.975 K progress 26.6 267 R -406071.85 -496189.11 -109882.73 200000.00 T= 7544.565 K progress 26.7 268 R -425785.91 -514462.24 -111323.67 200000.00 T= 7529.86 K progress 26.8 269 T -409134.33 -482151.11 -86983.22 160000.00 T= 7500.45 K progress 26.9 270 R -304614.89 -375848.96 -88765.93 160000.00 T= 7485.745 K progress 27.0 271 T -317424.67 -392736.43 -84688.25 160000.00 T= 7471.04 K progress 27.1 272 T -392952.56 -392829.92 -80122.64 80000.00 T= 7456.335 K progress 27.2 273 T -371852.08 -376072.61 -75779.47 80000.00 T= 7397.515 K progress 27.3 274 T -404020.49 -366261.67 -77758.82 40000.00 T= 7368.105 K progress 27.4 275 T -355089.09 -320094.17 -74994.92 40000.00 T= 7294.58 K progress 27.5 276 T -307252.56 -277149.10 -70103.46 40000.00 T= 7279.875 K progress 27.6 277 T -122788.22 -266311.88 -56476.34 200000.00 T= 7250.465 K progress 27.7 278 T -202547.02 -325554.91 -76992.12 200000.00 T= 7235.76 K progress 27.8 279 R -218375.77 -330553.41 -87822.36 200000.00 T= 7221.055 K progress 27.9 280 T -121420.61 -339192.35 -102228.26 320000.00 T= 7206.35 K progress 28.0 281 T -193682.59 -276133.78 -77548.81 160000.00 T= 7191.645 K progress 28.1 282 T -185167.48 -306979.62 -78187.87 200000.00 T= 7162.235 K progress 28.2 283 T -219048.81 -342949.20 -76099.61 200000.00 T= 7147.53 K progress 28.3 284 R -120508.21 -398419.75 -82088.47 360000.00 T= 7088.71 K progress 28.4 285 T -224084.38 -344774.32 -79310.06 200000.00 T= 7074.005 K progress 28.5 286 R -265623.18 -347735.56 -77887.62 160000.00 T= 7044.595 K progress 28.6 287 R -261672.29 -345526.86 -76145.43 160000.00 T= 7000.48 K progress 28.7 288 T -278011.67 -359853.72 -78157.95 160000.00 T= 6971.07 K progress 28.8 289 R -373315.12 -334157.71 -79157.41 40000.00 T= 6956.365 K progress 28.9 290 R -313764.89 -356440.21 -77324.68 120000.00 T= 6941.66 K progress 29.0 291 R -373882.89 -334725.48 -79157.41 40000.00 T= 6926.955 K progress 29.1 292 R -376732.86 -337575.45 -79157.41 40000.00 T= 6882.84 K progress 29.2 293 T -279891.03 -281898.66 -77992.37 80000.00 T= 6868.135 K progress 29.3 294 T -274843.76 -288816.35 -66027.41 80000.00 T= 6838.725 K progress 29.4 295 R -273739.12 -282289.54 -71449.58 80000.00 T= 6824.02 K progress 29.5 296 T -313716.97 -277281.35 -76435.62 40000.00 T= 6765.2 K progress 29.6 297 T -253728.34 -264656.25 -69072.10 80000.00 T= 6721.085 K progress 29.7 298 R -253882.73 -266209.25 -67673.48 80000.00 T= 6706.38 K progress 29.8 299 T -253234.75 -233984.39 -59250.36 40000.00 T= 6691.675 K progress 29.9 300 R -282389.40 -254895.29 -67494.12 40000.00 T= 6676.97 K progress 30.0 301 T -296191.61 -280198.60 -55993.00 40000.00 T= 6662.265 K progress 30.1 302 T -174519.78 -338065.89 -76453.88 240000.00 T= 6647.56 K progress 30.2 303 R -162421.97 -289951.04 -72470.94 200000.00 T= 6632.855 K progress 30.3 304 T -166587.96 -334711.86 -71876.09 240000.00 T= 6618.15 K progress 30.4 305 R -203744.25 -373864.02 -69880.23 240000.00 T= 6603.445 K progress 30.5 306 T -397027.01 -375083.64 -61943.37 40000.00 T= 6574.035 K progress 30.6 307 T -393515.58 -370056.52 -63459.06 40000.00 T= 6559.33 K progress 30.7 308 T -412564.58 -384638.38 -67926.20 40000.00 T= 6544.625 K progress 30.8 309 T -421931.86 -395120.84 -66811.03 40000.00 T= 6515.215 K progress 30.9 310 T -424277.54 -422050.02 -82227.53 80000.00 T= 6500.51 K progress 31.0 311 R -415291.85 -412609.44 -82682.42 80000.00 T= 6485.805 K progress 31.1 312 R -417226.54 -420354.79 -76871.74 80000.00 T= 6397.575 K progress 31.2 313 R -393827.72 -431503.98 -82323.74 120000.00 T= 6382.87 K progress 31.3 314 R -397957.75 -435634.01 -82323.74 120000.00 T= 6353.46 K progress 31.4 315 T -274590.22 -361591.79 -72998.44 160000.00 T= 6338.755 K progress 31.5 316 R -443172.91 -412369.61 -70803.30 40000.00 T= 6324.05 K progress 31.6 317 T -426077.79 -401592.99 -64484.79 40000.00 T= 6309.345 K progress 31.7 318 T -469847.77 -397271.32 -72576.45 0.00 T= 6294.64 K progress 31.8 319 R -465223.15 -398069.23 -67153.92 0.00 T= 6279.935 K progress 31.9 320 R -468008.87 -396555.69 -71453.18 0.00 T= 6250.525 K progress 32.0 321 T -365880.05 -383413.36 -62466.70 80000.00 T= 6235.82 K progress 32.1 322 R -331350.97 -414603.48 -76747.49 160000.00 T= 6221.115 K progress 32.2 323 R -370119.80 -413550.34 -76569.47 120000.00 T= 6206.41 K progress 32.3 324 R -426861.23 -402102.09 -64759.15 40000.00 T= 6147.59 K progress 32.4 325 T -412241.48 -389102.99 -63138.49 40000.00 T= 6103.475 K progress 32.5 326 R -412738.11 -440759.36 -91978.75 120000.00 T= 6074.065 K progress 32.6 327 R -386783.63 -419308.39 -87475.24 120000.00 T= 6059.36 K progress 32.7 328 T -488990.91 -451552.73 -77438.18 40000.00 T= 6029.95 K progress 32.8 329 T -474923.74 -436259.75 -78664.00 40000.00 T= 6015.245 K progress 32.9 330 R -445334.32 -414803.04 -70531.28 40000.00 T= 5985.835 K progress 33.0 Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 709, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR, rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 197, in init_atom fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Atom.py", line 58, in __init__ self.bfactor=bfactor MemoryError Error in run_mc Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 771, in fig.savefig("e_step.png", dpi = 500, format = 'png', transparent = False) File "/usr/local/lib/python2.7/dist-packages/matplotlib/figure.py", line 1814, in savefig self.canvas.print_figure(fname, **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backend_bases.py", line 2259, in print_figure **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 507, in print_png FigureCanvasAgg.draw(self) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 422, in draw self.renderer = self.get_renderer(cleared=True) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 444, in get_renderer self.renderer = RendererAgg(w, h, self.figure.dpi) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 92, in __init__ self._renderer = _RendererAgg(int(width), int(height), dpi, debug=False) MemoryError: In RendererAgg: Out of memory start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.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 - -265931.54 -674582.78 -151348.77 560000.00 1 T -247844.47 -692695.12 -155149.35 600000.00 T= 14985.295 K progress 0.1 2 T -674149.07 -642280.46 -151868.61 120000.00 T= 14970.59 K progress 0.2 3 T -638960.47 -605653.65 -153306.82 120000.00 T= 14955.885 K progress 0.3 4 T -520323.83 -603493.42 -156830.41 240000.00 T= 14926.475 K progress 0.4 5 T -487481.65 -571545.51 -155936.14 240000.00 T= 14897.065 K progress 0.5 6 R -479506.14 -558630.14 -160875.99 240000.00 T= 14882.36 K progress 0.6 7 T -402216.68 -510159.54 -132057.14 240000.00 T= 14867.655 K progress 0.7 8 T -440360.78 -544410.95 -135949.83 240000.00 T= 14852.95 K progress 0.8 9 R -404760.02 -491787.31 -152972.72 240000.00 T= 14838.245 K progress 0.9 10 R -454431.17 -546493.21 -147937.96 240000.00 T= 14823.54 K progress 1.0 11 T -484433.27 -586248.98 -138184.28 240000.00 T= 14808.835 K progress 1.1 12 T -483416.18 -543511.44 -139904.74 200000.00 T= 14794.13 K progress 1.2 13 R -501998.94 -552869.01 -149129.93 200000.00 T= 14779.425 K progress 1.3 14 R -491705.24 -548639.00 -143066.24 200000.00 T= 14764.72 K progress 1.4 15 R -499611.73 -547225.60 -152386.13 200000.00 T= 14750.015 K progress 1.5 16 R -532870.76 -567803.55 -165067.21 200000.00 T= 14735.31 K progress 1.6 17 R -596207.55 -617129.19 -179078.36 200000.00 T= 14720.605 K progress 1.7 18 R -536995.79 -577971.17 -159024.62 200000.00 T= 14705.9 K progress 1.8 19 T -725857.15 -592707.19 -173149.96 40000.00 T= 14691.195 K progress 1.9 20 R -603712.68 -539302.16 -144410.52 80000.00 T= 14632.375 K progress 2.0 21 R -650880.30 -573963.84 -156916.46 80000.00 T= 14602.965 K progress 2.1 22 R -700192.76 -601583.02 -178609.74 80000.00 T= 14588.26 K progress 2.2 23 T -693034.89 -577941.65 -195093.24 80000.00 T= 14558.85 K progress 2.3 24 R -690028.86 -574935.62 -195093.24 80000.00 T= 14544.145 K progress 2.4 25 R -704975.80 -594967.16 -190008.64 80000.00 T= 14529.44 K progress 2.5 26 R -679207.51 -579617.80 -179589.71 80000.00 T= 14500.03 K progress 2.6 27 R -507321.01 -527137.79 -140183.22 160000.00 T= 14485.325 K progress 2.7 28 R -670386.65 -577349.60 -173037.05 80000.00 T= 14470.62 K progress 2.8 29 T -728766.88 -603079.83 -165687.05 40000.00 T= 14455.915 K progress 2.9 30 R -726391.71 -599321.96 -167069.75 40000.00 T= 14411.8 K progress 3.0 31 R -725927.22 -632092.27 -173834.95 80000.00 T= 14397.095 K progress 3.1 32 T -727390.29 -629960.83 -177429.46 80000.00 T= 14367.685 K progress 3.2 33 T -567580.70 -573806.55 -153774.14 160000.00 T= 14352.98 K progress 3.3 34 R -664257.36 -583696.11 -160561.25 80000.00 T= 14338.275 K progress 3.4 35 T -752598.62 -618881.10 -173717.53 40000.00 T= 14323.57 K progress 3.5 36 R -749162.18 -618185.34 -170976.85 40000.00 T= 14308.865 K progress 3.6 37 R -750138.26 -617539.87 -172598.39 40000.00 T= 14205.93 K progress 3.7 38 T -591121.04 -564816.45 -146304.59 120000.00 T= 14176.52 K progress 3.8 39 R -425619.16 -480460.37 -145158.79 200000.00 T= 14161.815 K progress 3.9 40 R -595915.17 -490373.38 -145541.79 40000.00 T= 14147.11 K progress 4.0 41 R -592917.19 -490396.64 -142520.55 40000.00 T= 14117.7 K progress 4.1 42 T -594180.76 -493862.73 -140318.04 40000.00 T= 14088.29 K progress 4.2 43 T -591137.73 -494988.73 -136149.00 40000.00 T= 14058.88 K progress 4.3 44 T -406292.14 -480011.01 -126281.12 200000.00 T= 14044.175 K progress 4.4 45 T -423850.80 -395098.58 -108752.21 80000.00 T= 14029.47 K progress 4.5 46 T -408682.77 -481972.02 -126710.74 200000.00 T= 14000.06 K progress 4.6 47 R -402698.26 -474390.49 -128307.76 200000.00 T= 13985.355 K progress 4.7 48 R -394650.64 -474815.54 -119835.10 200000.00 T= 13970.65 K progress 4.8 49 T -347880.75 -466438.01 -121442.74 240000.00 T= 13955.945 K progress 4.9 50 R -350289.58 -469082.65 -121206.94 240000.00 T= 13911.83 K progress 5.0 51 T -397126.46 -495316.64 -141809.82 240000.00 T= 13897.125 K progress 5.1 52 T -591529.65 -526981.52 -144548.13 80000.00 T= 13867.715 K progress 5.2 53 T -659606.66 -535734.07 -163872.59 40000.00 T= 13853.01 K progress 5.3 54 T -606276.89 -534240.31 -152036.58 80000.00 T= 13838.305 K progress 5.4 55 R -570438.98 -502185.67 -148253.30 80000.00 T= 13823.6 K progress 5.5 56 R -534155.60 -474148.61 -140006.99 80000.00 T= 13764.78 K progress 5.6 57 T -585514.21 -520850.45 -144663.76 80000.00 T= 13735.37 K progress 5.7 58 T -611718.55 -498749.85 -152968.70 40000.00 T= 13720.665 K progress 5.8 59 R -612919.47 -501829.94 -151089.53 40000.00 T= 13661.845 K progress 5.9 60 R -640960.95 -517644.62 -163316.33 40000.00 T= 13647.14 K progress 6.0 61 R -639465.59 -518359.97 -161105.62 40000.00 T= 13632.435 K progress 6.1 62 R -655381.91 -566550.08 -168831.84 80000.00 T= 13603.025 K progress 6.2 63 R -681117.38 -590341.01 -170776.37 80000.00 T= 13588.32 K progress 6.3 64 T -718922.71 -618527.77 -180394.94 80000.00 T= 13573.615 K progress 6.4 65 R -687823.37 -578694.05 -149129.32 40000.00 T= 13558.91 K progress 6.5 66 T -718894.14 -601904.53 -196989.61 80000.00 T= 13544.205 K progress 6.6 67 T -748969.75 -614215.37 -174754.38 40000.00 T= 13514.795 K progress 6.7 68 T -650981.14 -609246.37 -161734.77 120000.00 T= 13500.09 K progress 6.8 69 T -695260.92 -572849.31 -162411.61 40000.00 T= 13470.68 K progress 6.9 70 T -676863.65 -553976.67 -162886.97 40000.00 T= 13455.975 K progress 7.0 71 R -801842.19 -616741.07 -185101.12 0.00 T= 13441.27 K progress 7.1 72 R -829798.22 -641631.31 -188166.92 0.00 T= 13397.155 K progress 7.2 73 R -822405.86 -637623.67 -184782.19 0.00 T= 13382.45 K progress 7.3 74 T -867785.92 -649405.55 -218380.37 0.00 T= 13367.745 K progress 7.4 75 R -772691.42 -640127.68 -212563.74 80000.00 T= 13338.335 K progress 7.5 76 T -698968.04 -607787.70 -171180.34 80000.00 T= 13308.925 K progress 7.6 77 T -759889.76 -642213.29 -197676.47 80000.00 T= 13279.515 K progress 7.7 78 T -775122.61 -638518.84 -176603.77 40000.00 T= 13250.105 K progress 7.8 79 R -765898.54 -628726.16 -177172.38 40000.00 T= 13205.99 K progress 7.9 80 R -783817.26 -655552.29 -168264.96 40000.00 T= 13161.875 K progress 8.0 81 T -612517.10 -568774.27 -163742.83 120000.00 T= 13132.465 K progress 8.1 82 R -530551.56 -570080.61 -160470.95 200000.00 T= 13117.76 K progress 8.2 83 T -582220.27 -521797.11 -140423.16 80000.00 T= 13073.645 K progress 8.3 84 T -543036.39 -525529.16 -137507.23 120000.00 T= 13058.94 K progress 8.4 85 T -672470.64 -583298.30 -169172.34 80000.00 T= 13044.235 K progress 8.5 86 R -642765.24 -571487.58 -151277.67 80000.00 T= 13014.825 K progress 8.6 87 R -625503.17 -559229.15 -146274.03 80000.00 T= 12970.71 K progress 8.7 88 T -658434.31 -581470.95 -156963.36 80000.00 T= 12956.005 K progress 8.8 89 R -631442.49 -588933.59 -162508.90 120000.00 T= 12926.595 K progress 8.9 90 T -581597.26 -552346.31 -149250.95 120000.00 T= 12911.89 K progress 9.0 91 T -616670.86 -576033.20 -160637.66 120000.00 T= 12897.185 K progress 9.1 92 T -621614.41 -587842.50 -153771.91 120000.00 T= 12823.66 K progress 9.2 93 R -625231.81 -591850.28 -153381.52 120000.00 T= 12794.25 K progress 9.3 94 T -601817.59 -568839.07 -152978.52 120000.00 T= 12779.545 K progress 9.4 95 R -608006.35 -571672.11 -156334.24 120000.00 T= 12764.84 K progress 9.5 96 R -533823.68 -545281.50 -148542.17 160000.00 T= 12735.43 K progress 9.6 97 T -476332.08 -595523.28 -160808.80 280000.00 T= 12706.02 K progress 9.7 98 T -485011.56 -593392.96 -171618.60 280000.00 T= 12691.315 K progress 9.8 99 R -267682.61 -583445.52 -164237.09 480000.00 T= 12661.905 K progress 9.9 100 T -311897.24 -536757.77 -135139.47 360000.00 T= 12647.2 K progress 10.0 101 R -349704.27 -562084.25 -147620.02 360000.00 T= 12632.495 K progress 10.1 102 R -320260.59 -529930.75 -150329.83 360000.00 T= 12603.085 K progress 10.2 103 T -310594.42 -509300.22 -121294.20 320000.00 T= 12573.675 K progress 10.3 104 T -253785.21 -504141.15 -109644.06 360000.00 T= 12558.97 K progress 10.4 105 T -312157.40 -455187.85 -96969.56 240000.00 T= 12529.56 K progress 10.5 106 R -341614.21 -441393.63 -100220.58 200000.00 T= 12514.855 K progress 10.6 107 R -299324.43 -408833.38 -90491.05 200000.00 T= 12500.15 K progress 10.7 108 R -293873.99 -408674.52 -85199.47 200000.00 T= 12485.445 K progress 10.8 109 T -349236.15 -449354.84 -99881.32 200000.00 T= 12470.74 K progress 10.9 110 T -373193.19 -470448.09 -102745.10 200000.00 T= 12456.035 K progress 11.0 111 T -285433.53 -453177.16 -112256.36 280000.00 T= 12441.33 K progress 11.1 112 R -323666.37 -476495.58 -127170.78 280000.00 T= 12426.625 K progress 11.2 113 R -328288.21 -478308.75 -129979.46 280000.00 T= 12382.51 K progress 11.3 114 R -330596.91 -480617.45 -129979.46 280000.00 T= 12367.805 K progress 11.4 115 T -302998.30 -496905.35 -126092.95 320000.00 T= 12353.1 K progress 11.5 116 T -528481.97 -608904.43 -159577.54 240000.00 T= 12338.395 K progress 11.6 117 T -460730.83 -583415.52 -157315.31 280000.00 T= 12308.985 K progress 11.7 118 R -500064.39 -578377.10 -161687.29 240000.00 T= 12294.28 K progress 11.8 119 T -436496.55 -559891.64 -156604.91 280000.00 T= 12264.87 K progress 11.9 120 R -464322.85 -543665.27 -160657.57 240000.00 T= 12250.165 K progress 12.0 121 T -488239.27 -554224.42 -174014.85 240000.00 T= 12235.46 K progress 12.1 122 R -491322.96 -557308.11 -174014.85 240000.00 T= 12206.05 K progress 12.2 123 R -561192.23 -620590.45 -180601.78 240000.00 T= 12176.64 K progress 12.3 124 T -445331.20 -617742.06 -147589.14 320000.00 T= 12088.41 K progress 12.4 125 T -447637.03 -610176.53 -157460.49 320000.00 T= 12073.705 K progress 12.5 126 R -400885.44 -600354.18 -160531.26 360000.00 T= 12059.0 K progress 12.6 127 T -358046.23 -533198.39 -144847.84 320000.00 T= 12044.295 K progress 12.7 128 T -444913.26 -543504.73 -141408.54 240000.00 T= 12029.59 K progress 12.8 129 T -511768.89 -585630.14 -166138.75 240000.00 T= 12000.18 K progress 12.9 130 T -512584.04 -623416.21 -169167.84 280000.00 T= 11985.475 K progress 13.0 131 R -535365.22 -662881.09 -192484.14 320000.00 T= 11970.77 K progress 13.1 132 R -485938.00 -624233.71 -181704.28 320000.00 T= 11926.655 K progress 13.2 133 T -597436.28 -647803.66 -189632.62 240000.00 T= 11911.95 K progress 13.3 134 T -395791.69 -598955.71 -156835.98 360000.00 T= 11867.835 K progress 13.4 135 T -376980.99 -618937.88 -158043.11 400000.00 T= 11838.425 K progress 13.5 136 T -323168.87 -561463.74 -121705.12 360000.00 T= 11823.72 K progress 13.6 137 T -361111.89 -623014.21 -138097.68 400000.00 T= 11809.015 K progress 13.7 138 T -444734.38 -677272.87 -167461.51 400000.00 T= 11794.31 K progress 13.8 139 T -478680.67 -675706.36 -162974.31 360000.00 T= 11779.605 K progress 13.9 140 T -476851.84 -708756.22 -168095.62 400000.00 T= 11750.195 K progress 14.0 141 R -488124.52 -705375.74 -182748.77 400000.00 T= 11706.08 K progress 14.1 142 R -490587.36 -707838.58 -182748.77 400000.00 T= 11691.375 K progress 14.2 143 R -490439.12 -709060.71 -181378.40 400000.00 T= 11661.965 K progress 14.3 144 R -548886.46 -719728.69 -189157.77 360000.00 T= 11632.555 K progress 14.4 145 T -555989.29 -704889.57 -171099.72 320000.00 T= 11617.85 K progress 14.5 146 R -597043.53 -708399.13 -168644.41 280000.00 T= 11588.44 K progress 14.6 147 R -671803.27 -663435.84 -168367.43 160000.00 T= 11559.03 K progress 14.7 148 R -653444.02 -720227.16 -173216.86 240000.00 T= 11529.62 K progress 14.8 149 R -470193.82 -731727.79 -178466.02 440000.00 T= 11456.095 K progress 14.9 150 R -468539.10 -730047.34 -178491.76 440000.00 T= 11426.685 K progress 15.0 151 T -511563.07 -679841.08 -191721.99 360000.00 T= 11411.98 K progress 15.1 152 R -502161.34 -677829.29 -184332.05 360000.00 T= 11397.275 K progress 15.2 153 T -448372.25 -696898.88 -191473.37 440000.00 T= 11382.57 K progress 15.3 154 R -418694.27 -699520.08 -199174.19 480000.00 T= 11367.865 K progress 15.4 155 R -332618.94 -658703.57 -193915.36 520000.00 T= 11338.455 K progress 15.5 156 T -496053.22 -707486.41 -188566.80 400000.00 T= 11323.75 K progress 15.6 157 R -427585.92 -649570.42 -178015.50 400000.00 T= 11250.225 K progress 15.7 158 T -406789.99 -552100.52 -134689.47 280000.00 T= 11235.52 K progress 15.8 159 R -473681.99 -597805.93 -155876.06 280000.00 T= 11220.815 K progress 15.9 160 R -476533.61 -598780.81 -157752.80 280000.00 T= 11206.11 K progress 16.0 161 T -536636.06 -527078.00 -129558.06 120000.00 T= 11191.405 K progress 16.1 162 R -521741.07 -507331.85 -134409.22 120000.00 T= 11176.7 K progress 16.2 163 R -572214.70 -508225.81 -143988.89 80000.00 T= 11147.29 K progress 16.3 164 R -548714.67 -519901.16 -148813.51 120000.00 T= 11088.47 K progress 16.4 165 T -519341.92 -499849.22 -139492.69 120000.00 T= 11073.765 K progress 16.5 166 R -542308.65 -520944.59 -141364.06 120000.00 T= 11014.945 K progress 16.6 167 R -645451.69 -609637.12 -155814.56 120000.00 T= 11000.24 K progress 16.7 168 T -533264.72 -510926.32 -142338.40 120000.00 T= 10912.01 K progress 16.8 169 T -609156.16 -577921.32 -151234.84 120000.00 T= 10882.6 K progress 16.9 170 T -653434.56 -600860.74 -172573.82 120000.00 T= 10867.895 K progress 17.0 171 T -663924.45 -609241.45 -174683.00 120000.00 T= 10823.78 K progress 17.1 172 R -646366.94 -595386.32 -170980.61 120000.00 T= 10809.075 K progress 17.2 173 T -612272.26 -697185.51 -195086.75 280000.00 T= 10779.665 K progress 17.3 174 R -604989.75 -691207.07 -193782.68 280000.00 T= 10764.96 K progress 17.4 175 T -745150.64 -678928.21 -186222.43 120000.00 T= 10750.255 K progress 17.5 176 T -628942.11 -571596.50 -177345.62 120000.00 T= 10735.55 K progress 17.6 177 R -688182.76 -620076.66 -188106.10 120000.00 T= 10706.14 K progress 17.7 178 T -592170.78 -625639.21 -166531.58 200000.00 T= 10676.73 K progress 17.8 179 R -539752.64 -580762.40 -158990.23 200000.00 T= 10662.025 K progress 17.9 180 T -427896.27 -609616.58 -138279.69 320000.00 T= 10647.32 K progress 18.0 181 T -472065.40 -598226.29 -153839.11 280000.00 T= 10617.91 K progress 18.1 182 T -458062.57 -582227.01 -155835.56 280000.00 T= 10603.205 K progress 18.2 183 R -536814.37 -645961.62 -170852.74 280000.00 T= 10588.5 K progress 18.3 184 R -554912.24 -662820.49 -172091.76 280000.00 T= 10529.68 K progress 18.4 185 R -534946.79 -643915.30 -171031.49 280000.00 T= 10500.27 K progress 18.5 186 R -609627.44 -714452.84 -175174.60 280000.00 T= 10485.565 K progress 18.6 187 R -562007.47 -669252.52 -172754.95 280000.00 T= 10470.86 K progress 18.7 188 R -596449.05 -701274.45 -175174.60 280000.00 T= 10456.155 K progress 18.8 189 R -601770.53 -706595.92 -175174.60 280000.00 T= 10382.63 K progress 18.9 190 R -631878.18 -735605.65 -176272.53 280000.00 T= 10367.925 K progress 19.0 191 T -595224.49 -672630.13 -202594.36 280000.00 T= 10353.22 K progress 19.1 192 T -684893.44 -729845.96 -195047.48 240000.00 T= 10338.515 K progress 19.2 193 R -659610.13 -703198.28 -196411.85 240000.00 T= 10323.81 K progress 19.3 194 T -837672.68 -710604.36 -207068.33 80000.00 T= 10264.99 K progress 19.4 195 R -777289.10 -660969.85 -196319.25 80000.00 T= 10250.285 K progress 19.5 196 R -774993.14 -705462.38 -189530.75 120000.00 T= 10235.58 K progress 19.6 197 R -774993.14 -705462.38 -189530.75 120000.00 T= 10220.875 K progress 19.7 198 T -752556.02 -682725.51 -189830.52 120000.00 T= 10176.76 K progress 19.8 199 R -691890.91 -656943.09 -194947.82 160000.00 T= 10132.645 K progress 19.9 200 T -703810.07 -623745.67 -200064.40 120000.00 T= 10117.94 K progress 20.0 Long traj 201 R -680828.12 -677660.87 -203167.25 200000.00 T= 10029.71 K progress 20.1 202 R -666846.97 -666627.13 -200219.84 200000.00 T= 10000.3 K progress 20.2 203 R -694964.46 -726326.20 -208638.26 240000.00 T= 9985.595 K progress 20.3 204 T -626496.46 -679236.60 -187259.85 240000.00 T= 9941.48 K progress 20.4 205 R -624568.73 -677240.39 -187328.33 240000.00 T= 9897.365 K progress 20.5 206 R -645466.45 -663251.71 -182214.74 200000.00 T= 9853.25 K progress 20.6 207 R -353399.78 -677137.42 -196262.36 520000.00 T= 9809.135 K progress 20.7 208 R -655848.40 -671972.86 -183875.54 200000.00 T= 9779.725 K progress 20.8 209 T -589695.43 -707800.31 -161895.12 280000.00 T= 9765.02 K progress 20.9 210 R -589477.29 -708741.02 -160736.27 280000.00 T= 9750.315 K progress 21.0 211 T -532662.41 -696596.69 -156065.71 320000.00 T= 9735.61 K progress 21.1 212 R -830083.22 -780537.44 -209545.79 160000.00 T= 9706.2 K progress 21.2 213 R -830024.41 -780478.62 -209545.79 160000.00 T= 9691.495 K progress 21.3 214 R -705366.76 -761247.85 -184118.91 240000.00 T= 9676.79 K progress 21.4 215 R -710379.82 -685691.53 -184688.30 160000.00 T= 9662.085 K progress 21.5 216 T -768126.55 -659117.86 -189008.70 80000.00 T= 9647.38 K progress 21.6 217 R -756998.99 -651965.96 -185033.03 80000.00 T= 9632.675 K progress 21.7 218 T -752445.69 -684863.57 -187582.12 120000.00 T= 9617.97 K progress 21.8 219 R -674521.88 -712815.81 -201706.08 240000.00 T= 9573.855 K progress 21.9 220 R -704356.75 -735794.35 -208562.40 240000.00 T= 9544.445 K progress 22.0 221 R -670759.31 -709137.32 -201621.99 240000.00 T= 9515.035 K progress 22.1 222 R -797194.72 -709737.31 -207457.41 120000.00 T= 9500.33 K progress 22.2 223 T -787015.10 -747560.51 -199454.59 160000.00 T= 9485.625 K progress 22.3 224 R -755805.63 -745896.10 -209909.53 200000.00 T= 9456.215 K progress 22.4 225 R -779214.31 -685695.37 -213518.95 120000.00 T= 9441.51 K progress 22.5 226 R -735444.85 -691519.33 -203925.52 160000.00 T= 9426.805 K progress 22.6 227 R -723260.20 -675623.09 -207637.10 160000.00 T= 9412.1 K progress 22.7 228 R -777823.76 -657285.58 -200538.18 80000.00 T= 9397.395 K progress 22.8 229 R -797509.61 -797058.60 -200451.01 200000.00 T= 9367.985 K progress 22.9 230 R -811309.78 -762720.99 -208588.79 160000.00 T= 9323.87 K progress 23.0 231 T -786832.46 -736912.12 -209920.35 160000.00 T= 9235.64 K progress 23.1 232 T -744806.62 -702673.47 -202133.15 160000.00 T= 9220.935 K progress 23.2 233 T -717239.35 -725193.20 -192046.15 200000.00 T= 9206.23 K progress 23.3 234 R -883490.59 -754404.55 -209086.04 80000.00 T= 9191.525 K progress 23.4 235 T -848477.35 -719952.59 -208524.76 80000.00 T= 9073.885 K progress 23.5 236 R -707552.51 -670415.73 -197136.78 160000.00 T= 9059.18 K progress 23.6 237 R -687665.75 -650528.97 -197136.78 160000.00 T= 9000.36 K progress 23.7 238 R -756273.95 -680770.00 -195503.96 120000.00 T= 8985.655 K progress 23.8 239 R -742041.95 -702156.94 -199885.01 160000.00 T= 8970.95 K progress 23.9 240 R -755707.25 -681703.68 -194003.56 120000.00 T= 8941.54 K progress 24.0 241 T -774772.22 -699701.86 -195070.36 120000.00 T= 8897.425 K progress 24.1 242 R -770167.18 -725824.55 -204342.64 160000.00 T= 8809.195 K progress 24.2 243 T -694033.05 -763683.29 -210349.76 280000.00 T= 8779.785 K progress 24.3 244 T -686481.94 -722040.59 -204441.35 240000.00 T= 8735.67 K progress 24.4 245 T -700045.02 -688698.24 -211346.78 200000.00 T= 8720.965 K progress 24.5 246 T -725417.65 -685800.89 -199616.76 160000.00 T= 8706.26 K progress 24.6 247 R -691376.05 -623909.33 -187466.72 120000.00 T= 8676.85 K progress 24.7 248 R -697959.34 -695818.01 -202141.34 200000.00 T= 8662.145 K progress 24.8 249 R -797243.52 -721361.19 -195882.33 120000.00 T= 8618.03 K progress 24.9 250 T -777080.08 -685901.38 -211178.71 120000.00 T= 8588.62 K progress 25.0 251 T -758631.89 -715611.11 -203020.78 160000.00 T= 8573.915 K progress 25.1 252 T -690257.07 -659496.63 -190760.44 160000.00 T= 8559.21 K progress 25.2 253 T -742127.57 -664926.19 -197201.38 120000.00 T= 8544.505 K progress 25.3 254 T -700381.27 -666010.43 -194370.84 160000.00 T= 8515.095 K progress 25.4 255 R -769106.04 -652956.25 -196149.79 80000.00 T= 8500.39 K progress 25.5 256 R -720144.67 -640101.06 -200043.61 120000.00 T= 8485.685 K progress 25.6 257 T -843678.24 -724005.13 -199673.12 80000.00 T= 8456.275 K progress 25.7 258 T -839637.94 -786458.53 -213179.41 160000.00 T= 8426.865 K progress 25.8 259 T -832632.00 -806725.41 -225906.59 200000.00 T= 8353.34 K progress 25.9 260 T -796000.04 -747250.80 -208749.24 160000.00 T= 8338.635 K progress 26.0 261 R -798616.56 -753683.54 -204933.01 160000.00 T= 8309.225 K progress 26.1 262 R -783985.00 -734145.97 -209839.03 160000.00 T= 8294.52 K progress 26.2 263 R -762394.42 -752323.23 -210071.19 200000.00 T= 8250.405 K progress 26.3 264 R -717626.89 -713446.67 -204180.22 200000.00 T= 8220.995 K progress 26.4 265 T -674274.30 -756314.59 -197959.72 280000.00 T= 8162.175 K progress 26.5 266 T -741074.69 -796712.53 -224362.15 280000.00 T= 8147.47 K progress 26.6 267 R -741702.43 -717958.99 -223743.44 200000.00 T= 8088.65 K progress 26.7 268 R -749476.67 -726983.71 -222492.96 200000.00 T= 8073.945 K progress 26.8 269 R -735253.69 -744944.92 -230308.77 240000.00 T= 8059.24 K progress 26.9 270 R -749476.67 -726983.71 -222492.96 200000.00 T= 8044.535 K progress 27.0 271 R -749476.67 -726983.71 -222492.96 200000.00 T= 8029.83 K progress 27.1 272 T -745350.79 -698556.61 -206794.18 160000.00 T= 7985.715 K progress 27.2 273 T -749353.74 -698831.70 -210522.04 160000.00 T= 7941.6 K progress 27.3 274 T -748605.88 -698041.12 -210564.76 160000.00 T= 7926.895 K progress 27.4 275 R -692282.55 -650617.11 -201665.44 160000.00 T= 7912.19 K progress 27.5 276 T -715880.49 -652508.92 -183371.57 120000.00 T= 7882.78 K progress 27.6 277 T -622815.02 -705812.69 -197002.33 280000.00 T= 7868.075 K progress 27.7 278 R -799592.12 -718099.61 -201492.51 120000.00 T= 7853.37 K progress 27.8 279 R -624892.52 -707647.91 -197244.61 280000.00 T= 7750.435 K progress 27.9 280 T -675703.35 -775890.03 -219813.32 320000.00 T= 7735.73 K progress 28.0 281 R -603963.44 -744273.06 -219690.39 360000.00 T= 7706.32 K progress 28.1 282 R -654634.60 -756181.97 -218452.63 320000.00 T= 7676.91 K progress 28.2 283 T -662420.51 -659049.42 -203371.09 200000.00 T= 7632.795 K progress 28.3 284 R -688408.87 -654785.33 -193623.55 160000.00 T= 7618.09 K progress 28.4 285 R -718725.57 -646614.60 -192110.96 120000.00 T= 7603.385 K progress 28.5 286 R -681827.92 -647604.15 -194223.77 160000.00 T= 7515.155 K progress 28.6 287 R -699326.73 -629417.15 -189909.58 120000.00 T= 7471.04 K progress 28.7 288 R -696307.00 -637450.97 -178856.03 120000.00 T= 7456.335 K progress 28.8 289 T -701747.77 -645474.35 -176273.42 120000.00 T= 7397.515 K progress 28.9 290 T -640782.99 -619439.32 -181343.67 160000.00 T= 7368.105 K progress 29.0 291 T -651326.97 -636320.56 -175006.41 160000.00 T= 7353.4 K progress 29.1 292 T -599822.21 -718619.88 -201202.33 320000.00 T= 7323.99 K progress 29.2 293 T -508377.08 -727833.91 -220543.17 440000.00 T= 7309.285 K progress 29.3 294 R -406240.59 -707046.89 -219193.70 520000.00 T= 7279.875 K progress 29.4 295 T -317204.57 -674935.96 -202268.61 560000.00 T= 7250.465 K progress 29.5 296 T -367550.55 -684677.87 -202872.68 520000.00 T= 7221.055 K progress 29.6 297 R -402831.98 -715348.42 -207483.56 520000.00 T= 7191.645 K progress 29.7 298 T -208028.00 -758374.52 -209653.49 760000.00 T= 7118.12 K progress 29.8 299 R -521610.60 -679180.83 -202429.77 360000.00 T= 7103.415 K progress 29.9 300 R -507836.71 -703791.75 -204044.96 400000.00 T= 7088.71 K progress 30.0 301 R -517394.12 -707607.33 -209786.80 400000.00 T= 7059.3 K progress 30.1 302 T -469570.17 -634767.38 -194802.79 360000.00 T= 7044.595 K progress 30.2 303 R -493870.64 -659205.35 -194665.29 360000.00 T= 7029.89 K progress 30.3 304 T -594994.19 -678054.37 -196939.83 280000.00 T= 7015.185 K progress 30.4 305 R -582406.01 -667708.42 -194697.59 280000.00 T= 6897.545 K progress 30.5 306 R -598998.37 -646076.31 -192922.05 240000.00 T= 6838.725 K progress 30.6 307 R -596449.84 -643197.81 -193252.03 240000.00 T= 6794.61 K progress 30.7 308 R -598821.85 -645899.80 -192922.05 240000.00 T= 6765.2 K progress 30.8 309 R -611854.61 -720277.71 -211576.90 320000.00 T= 6750.495 K progress 30.9 310 R -649231.69 -722223.53 -207008.16 280000.00 T= 6721.085 K progress 31.0 311 T -600389.55 -654049.74 -186339.80 240000.00 T= 6706.38 K progress 31.1 312 R -627683.38 -680089.97 -187593.40 240000.00 T= 6691.675 K progress 31.2 313 R -631160.26 -681060.57 -190099.69 240000.00 T= 6676.97 K progress 31.3 314 T -625989.36 -713231.84 -192757.52 280000.00 T= 6662.265 K progress 31.4 315 R -618298.06 -768160.99 -210137.08 360000.00 T= 6618.15 K progress 31.5 316 R -745844.97 -705639.55 -200205.42 160000.00 T= 6588.74 K progress 31.6 317 T -763052.98 -715042.18 -208010.80 160000.00 T= 6544.625 K progress 31.7 318 R -782030.86 -755304.85 -226726.00 200000.00 T= 6515.215 K progress 31.8 319 R -754222.79 -706182.29 -208040.50 160000.00 T= 6500.51 K progress 31.9 320 R -784562.07 -738494.26 -206067.81 160000.00 T= 6471.1 K progress 32.0 321 T -776724.86 -739597.38 -197127.48 160000.00 T= 6441.69 K progress 32.1 322 R -781738.92 -743348.25 -198390.68 160000.00 T= 6426.985 K progress 32.2 323 T -778805.73 -693968.40 -204837.33 120000.00 T= 6382.87 K progress 32.3 324 R -778542.92 -693705.59 -204837.33 120000.00 T= 6338.755 K progress 32.4 Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 709, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR, rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 197, in init_atom fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Atom.py", line 58, in __init__ self.bfactor=bfactor MemoryError Fri Jul 24 11:49:00 2026 ['na-prot_9956.pdb', 'na-prot_384.pdb', 'na-prot_503.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_9956.pdb dir: /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/ file: na-prot_9956.pdb find `pwd` -iname na-prot_9956.pdb copy /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_9956.pdb to /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_9956/na-prot_9956.pdb msg run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 771, in fig.savefig("e_step.png", dpi = 500, format = 'png', transparent = False) File "/usr/local/lib/python2.7/dist-packages/matplotlib/figure.py", line 1814, in savefig self.canvas.print_figure(fname, **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backend_bases.py", line 2259, in print_figure **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 507, in print_png FigureCanvasAgg.draw(self) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 422, in draw self.renderer = self.get_renderer(cleared=True) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 444, in get_renderer self.renderer = RendererAgg(w, h, self.figure.dpi) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 92, in __init__ self._renderer = _RendererAgg(int(width), int(height), dpi, debug=False) MemoryError: In RendererAgg: Out of memory msg Refinement of #2 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_384.pdb dir: /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/ file: na-prot_384.pdb find `pwd` -iname na-prot_384.pdb copy /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_384.pdb to /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_384/na-prot_384.pdb msg run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 631, in change_atom_list, change_chains, change_chains1, axis, angle = rotation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 284, in rotation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y =Error in run_mc Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 631, in change_atom_list, change_chains, change_chains1, axis, angle = rotation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 284, in rotation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 182, in deepcopy rv = reductor(2) MemoryError start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.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 - -156044.82 -704359.98 -171684.84 720000.00 1 T -119569.42 -653805.20 -145764.22 680000.00 T= 14985.295 K progress 0.1 2 R -382057.92 -604545.15 -137512.77 360000.00 T= 14955.885 K progress 0.2 3 R -337025.36 -593438.62 -143586.74 400000.00 T= 14941.18 K progress 0.3 4 T -365513.75 -621390.33 -144123.42 400000.00 T= 14926.475 K progress 0.4 5 T -414895.43 -511030.88 -143864.55 240000.00 T= 14911.77 K progress 0.5 6 R -406184.09 -506800.38 -139383.71 240000.00 T= 14882.36 K progress 0.6 7 T -293178.67 -476760.53 -136418.13 320000.00 T= 14867.655 K progress 0.7 8 T -205821.21 -431839.79 -133981.42 360000.00 T= 14794.13 K progress 0.8 9 T -425062.78 -475461.66 -149601.12 200000.00 T= 14779.425 K progress 0.9 10 T -459415.48 -514281.92 -145133.56 200000.00 T= 14735.31 K progress 1.0 11 R -477225.42 -517070.03 -160155.39 200000.00 T= 14661.785 K progress 1.1 12 R -328960.56 -444035.83 -124924.73 240000.00 T= 14647.08 K progress 1.2 13 T -489944.46 -534742.61 -155201.85 200000.00 T= 14632.375 K progress 1.3 14 T -453486.71 -505029.37 -148457.34 200000.00 T= 14617.67 K progress 1.4 15 R -459185.51 -510759.13 -148426.38 200000.00 T= 14544.145 K progress 1.5 16 R -459824.67 -510655.11 -149169.57 200000.00 T= 14529.44 K progress 1.6 17 T -400716.84 -596169.76 -164547.08 360000.00 T= 14500.03 K progress 1.7 18 T -391542.88 -661564.79 -169978.09 440000.00 T= 14485.325 K progress 1.8 19 R -384920.75 -658058.73 -166862.02 440000.00 T= 14455.915 K progress 1.9 20 R -360136.49 -629964.19 -170172.30 440000.00 T= 14441.21 K progress 2.0 21 T -294912.86 -663616.53 -191296.33 560000.00 T= 14426.505 K progress 2.1 22 R -323940.15 -684409.19 -199530.96 560000.00 T= 14397.095 K progress 2.2 23 T -313839.66 -580464.29 -133375.37 400000.00 T= 14352.98 K progress 2.3 24 R -304688.47 -565163.26 -139525.22 400000.00 T= 14323.57 K progress 2.4 25 T -315041.80 -568272.25 -146769.55 400000.00 T= 14308.865 K progress 2.5 26 R -316430.29 -575041.50 -141388.79 400000.00 T= 14279.455 K progress 2.6 27 R -387982.19 -676636.16 -191346.04 480000.00 T= 14264.75 K progress 2.7 28 R -506163.98 -678236.99 -187926.99 360000.00 T= 14250.045 K progress 2.8 29 R -520519.04 -690232.17 -190286.88 360000.00 T= 14176.52 K progress 2.9 30 R -517581.32 -687028.37 -190552.95 360000.00 T= 14147.11 K progress 3.0 31 R -286711.48 -604623.81 -162087.67 480000.00 T= 14073.585 K progress 3.1 32 R -308110.95 -565333.75 -142777.20 400000.00 T= 14058.88 K progress 3.2 33 R -312847.34 -567618.85 -145228.49 400000.00 T= 14000.06 K progress 3.3 34 R -497754.98 -686015.34 -171739.64 360000.00 T= 13970.65 K progress 3.4 35 R -502546.49 -687956.13 -174590.37 360000.00 T= 13897.125 K progress 3.5 36 R -388496.91 -658151.30 -170345.61 440000.00 T= 13882.42 K progress 3.6 37 T -241869.52 -647062.85 -154806.68 560000.00 T= 13823.6 K progress 3.7 38 R -263610.33 -655849.83 -167760.50 560000.00 T= 13794.19 K progress 3.8 39 T -266606.06 -666549.04 -160057.02 560000.00 T= 13779.485 K progress 3.9 40 R -264163.82 -664106.80 -160057.02 560000.00 T= 13764.78 K progress 4.0 41 R -293458.52 -674653.47 -178805.05 560000.00 T= 13735.37 K progress 4.1 42 T -260293.86 -652085.05 -168208.82 560000.00 T= 13720.665 K progress 4.2 43 R -256808.63 -645845.36 -170963.27 560000.00 T= 13705.96 K progress 4.3 44 R -110483.16 -604960.76 -145522.39 640000.00 T= 13661.845 K progress 4.4 45 R -157197.90 -596610.56 -160587.34 600000.00 T= 13632.435 K progress 4.5 46 T -229967.87 -654921.49 -175046.39 600000.00 T= 13617.73 K progress 4.6 47 R -260162.88 -658234.15 -201928.73 600000.00 T= 13603.025 K progress 4.7 48 R -272483.05 -666881.31 -205601.74 600000.00 T= 13588.32 K progress 4.8 49 T -166360.56 -620529.45 -185831.11 640000.00 T= 13529.5 K progress 4.9 50 R -142583.49 -661773.97 -200809.52 720000.00 T= 13514.795 K progress 5.0 51 T -167425.37 -710344.88 -177080.49 720000.00 T= 13500.09 K progress 5.1 52 R -144580.39 -668991.84 -155588.54 680000.00 T= 13470.68 K progress 5.2 53 R 17130.00 -669066.52 -153803.47 840000.00 T= 13426.565 K progress 5.3 54 R -152206.95 -695693.35 -176513.59 720000.00 T= 13411.86 K progress 5.4 55 R -184433.01 -692442.54 -171990.47 680000.00 T= 13367.745 K progress 5.5 56 R -154897.03 -698252.67 -176644.36 720000.00 T= 13353.04 K progress 5.6 57 R -106364.83 -706866.89 -199497.94 800000.00 T= 13323.63 K progress 5.7 58 T 5529.51 -739008.57 -215461.92 960000.00 T= 13308.925 K progress 5.8 59 T 87578.49 -744923.32 -207498.19 1040000.00 T= 13294.22 K progress 5.9 60 T -88971.18 -701774.08 -187197.10 800000.00 T= 13279.515 K progress 6.0 61 T -160385.93 -688460.48 -191925.46 720000.00 T= 13264.81 K progress 6.1 62 T -254010.91 -639108.36 -174902.55 560000.00 T= 13191.285 K progress 6.2 63 R -438472.76 -621478.94 -176993.83 360000.00 T= 13161.875 K progress 6.3 64 T -210534.45 -599792.60 -170741.86 560000.00 T= 13147.17 K progress 6.4 65 R -271742.34 -613865.04 -177877.30 520000.00 T= 13132.465 K progress 6.5 66 T -478050.37 -627306.88 -170743.48 320000.00 T= 13117.76 K progress 6.6 67 T -378434.87 -618315.43 -160119.44 400000.00 T= 13103.055 K progress 6.7 68 T -190530.31 -607043.61 -143486.71 560000.00 T= 13073.645 K progress 6.8 69 T -287145.07 -674329.65 -172815.42 560000.00 T= 13058.94 K progress 6.9 70 R -251068.32 -688156.56 -162911.77 600000.00 T= 13000.12 K progress 7.0 71 T 76027.98 -722787.01 -161185.01 960000.00 T= 12985.415 K progress 7.1 72 T -150044.50 -727666.03 -182378.48 760000.00 T= 12970.71 K progress 7.2 73 R -43368.90 -641138.57 -162230.33 760000.00 T= 12956.005 K progress 7.3 74 T -30915.47 -564507.21 -146408.26 680000.00 T= 12897.185 K progress 7.4 75 R -54366.49 -582103.82 -152262.67 680000.00 T= 12867.775 K progress 7.5 76 T -75760.90 -597388.35 -158372.56 680000.00 T= 12823.66 K progress 7.6 77 R -83437.96 -602053.69 -161384.28 680000.00 T= 12794.25 K progress 7.7 78 T -99999.92 -660462.66 -159537.26 720000.00 T= 12779.545 K progress 7.8 79 T -51964.67 -609241.68 -162722.99 720000.00 T= 12764.84 K progress 7.9 80 T 8936.44 -565455.79 -145607.76 720000.00 T= 12735.43 K progress 8.0 81 R -2681.75 -664143.39 -178538.36 840000.00 T= 12720.725 K progress 8.1 82 R -187029.84 -652087.18 -174942.66 640000.00 T= 12706.02 K progress 8.2 83 R -349010.34 -655931.12 -173079.22 480000.00 T= 12676.61 K progress 8.3 84 R -285336.57 -637505.95 -167830.61 520000.00 T= 12603.085 K progress 8.4 85 T -131934.72 -606443.54 -165491.18 640000.00 T= 12588.38 K progress 8.5 86 T -295201.02 -674649.22 -180551.80 560000.00 T= 12573.675 K progress 8.6 87 R -276434.81 -664945.63 -171489.18 560000.00 T= 12558.97 K progress 8.7 88 R -191454.58 -626215.67 -165238.91 600000.00 T= 12500.15 K progress 8.8 89 R 42789.51 -608127.42 -149083.07 800000.00 T= 12456.035 K progress 8.9 90 T -199568.83 -564554.01 -155014.82 520000.00 T= 12441.33 K progress 9.0 91 T -170787.20 -578956.51 -151830.69 560000.00 T= 12426.625 K progress 9.1 92 T -109329.41 -528984.16 -140345.25 560000.00 T= 12411.92 K progress 9.2 93 T -164712.51 -453877.51 -110834.99 400000.00 T= 12397.215 K progress 9.3 94 R -192919.80 -473913.13 -119006.67 400000.00 T= 12367.805 K progress 9.4 95 T -228943.83 -391550.46 -77393.37 240000.00 T= 12353.1 K progress 9.5 96 R -234106.62 -392471.13 -81635.48 240000.00 T= 12323.69 K progress 9.6 97 T -271098.10 -414237.97 -96860.13 240000.00 T= 12294.28 K progress 9.7 98 R -235682.43 -387176.29 -88506.14 240000.00 T= 12279.575 K progress 9.8 99 R -256087.90 -407319.38 -88768.52 240000.00 T= 12250.165 K progress 9.9 100 R -181679.43 -403826.28 -97853.15 320000.00 T= 12206.05 K progress 10.0 101 R -303619.25 -409238.67 -94380.58 200000.00 T= 12176.64 K progress 10.1 102 R -304996.70 -409383.68 -95613.01 200000.00 T= 12161.935 K progress 10.2 103 T -171839.60 -400932.67 -90906.94 320000.00 T= 12117.82 K progress 10.3 104 T -225794.01 -354889.44 -70904.57 200000.00 T= 12103.115 K progress 10.4 105 R -225122.79 -354218.22 -70904.57 200000.00 T= 12088.41 K progress 10.5 106 R -250145.30 -369231.34 -80913.96 200000.00 T= 12073.705 K progress 10.6 107 T -270873.72 -417336.75 -93536.97 240000.00 T= 12059.0 K progress 10.7 108 T -273660.11 -416138.51 -97521.60 240000.00 T= 12044.295 K progress 10.8 109 T -249863.15 -396646.53 -93216.62 240000.00 T= 12029.59 K progress 10.9 110 T -331553.21 -436165.02 -95388.19 200000.00 T= 12014.885 K progress 11.0 111 R -205277.21 -477466.42 -127810.79 400000.00 T= 12000.18 K progress 11.1 112 T -186265.63 -466573.94 -119691.69 400000.00 T= 11985.475 K progress 11.2 113 T -435457.76 -478691.69 -116766.07 160000.00 T= 11970.77 K progress 11.3 114 R -397026.79 -452036.70 -104990.08 160000.00 T= 11941.36 K progress 11.4 115 R -297039.02 -523239.14 -133799.87 360000.00 T= 11882.54 K progress 11.5 116 R -297516.51 -521611.41 -135905.10 360000.00 T= 11867.835 K progress 11.6 117 R -179341.07 -529498.24 -129842.83 480000.00 T= 11853.13 K progress 11.7 118 R -191802.19 -540007.64 -131794.56 480000.00 T= 11838.425 K progress 11.8 119 R -298668.91 -521611.41 -137057.50 360000.00 T= 11823.72 K progress 11.9 120 T -419749.75 -626648.39 -153101.36 360000.00 T= 11809.015 K progress 12.0 121 R -415867.35 -623619.73 -152247.63 360000.00 T= 11794.31 K progress 12.1 122 T -328875.16 -544061.80 -144813.37 360000.00 T= 11735.49 K progress 12.2 123 R -242757.12 -572880.07 -149877.05 480000.00 T= 11676.67 K progress 12.3 124 R -217804.45 -549726.39 -148078.06 480000.00 T= 11661.965 K progress 12.4 125 R -363155.48 -543731.89 -139423.60 320000.00 T= 11573.735 K progress 12.5 126 R -381038.00 -529540.88 -131497.11 280000.00 T= 11559.03 K progress 12.6 127 T -398041.88 -449334.60 -108707.29 160000.00 T= 11529.62 K progress 12.7 128 T -162442.08 -355934.16 -86507.91 280000.00 T= 11485.505 K progress 12.8 129 T -357503.78 -418825.14 -98678.65 160000.00 T= 11456.095 K progress 12.9 130 T -304507.01 -498034.74 -126472.27 320000.00 T= 11441.39 K progress 13.0 131 T -381280.44 -588596.71 -152683.73 360000.00 T= 11426.685 K progress 13.1 132 R -360549.02 -540118.02 -140431.00 320000.00 T= 11382.57 K progress 13.2 133 R -384707.01 -558431.84 -146275.18 320000.00 T= 11367.865 K progress 13.3 134 R -384529.90 -555876.23 -148653.66 320000.00 T= 11323.75 K progress 13.4 135 R -334677.70 -563037.69 -131640.02 360000.00 T= 11309.045 K progress 13.5 136 T -361086.63 -507713.25 -133373.38 280000.00 T= 11294.34 K progress 13.6 137 T -519337.59 -565711.50 -153626.08 200000.00 T= 11264.93 K progress 13.7 138 T -409139.80 -545271.10 -143868.70 280000.00 T= 11220.815 K progress 13.8 139 T -288802.41 -459353.51 -109448.89 280000.00 T= 11206.11 K progress 13.9 140 T -313666.26 -513453.01 -120213.25 320000.00 T= 11176.7 K progress 14.0 141 T -280794.72 -457504.33 -103290.39 280000.00 T= 11161.995 K progress 14.1 142 R -280837.01 -457546.62 -103290.39 280000.00 T= 11103.175 K progress 14.2 143 T -313491.70 -507007.94 -126483.76 320000.00 T= 11088.47 K progress 14.3 144 R -450077.21 -487936.10 -122141.11 160000.00 T= 11073.765 K progress 14.4 145 T -390931.00 -478811.87 -112119.13 200000.00 T= 11014.945 K progress 14.5 146 T -387631.51 -473464.81 -114166.70 200000.00 T= 10985.535 K progress 14.6 147 T -413913.77 -572893.56 -161020.21 320000.00 T= 10970.83 K progress 14.7 148 R -411769.87 -571013.03 -160756.84 320000.00 T= 10956.125 K progress 14.8 149 T -389166.91 -476904.44 -112262.46 200000.00 T= 10912.01 K progress 14.9 150 R -387085.88 -480305.93 -106779.95 200000.00 T= 10838.485 K progress 15.0 151 R -317357.61 -483711.62 -113645.98 280000.00 T= 10794.37 K progress 15.1 152 R -465769.18 -503430.41 -122338.77 160000.00 T= 10779.665 K progress 15.2 153 T -410858.81 -460668.48 -110190.33 160000.00 T= 10720.845 K progress 15.3 154 T -271332.29 -477059.92 -114272.37 320000.00 T= 10706.14 K progress 15.4 155 R -382139.84 -520724.91 -141414.93 280000.00 T= 10691.435 K progress 15.5 156 R -372993.99 -512131.61 -140862.38 280000.00 T= 10647.32 K progress 15.6 157 T -316966.90 -495937.25 -141029.65 320000.00 T= 10617.91 K progress 15.7 158 R -314619.72 -496392.23 -138227.49 320000.00 T= 10603.205 K progress 15.8 159 T -432847.99 -561029.16 -151818.83 280000.00 T= 10559.09 K progress 15.9 160 R -385615.24 -559876.98 -145738.25 320000.00 T= 10514.975 K progress 16.0 161 R -390960.74 -503223.92 -127736.82 240000.00 T= 10441.45 K progress 16.1 162 R -369261.81 -577981.42 -151280.39 360000.00 T= 10426.745 K progress 16.2 163 T -304731.01 -525774.97 -138956.04 360000.00 T= 10323.81 K progress 16.3 164 T -270261.35 -563247.31 -147014.04 440000.00 T= 10235.58 K progress 16.4 165 T -280091.19 -589258.44 -130832.74 440000.00 T= 10206.17 K progress 16.5 166 R -253750.84 -556535.87 -137214.97 440000.00 T= 10191.465 K progress 16.6 167 T -115324.60 -580667.95 -134656.65 600000.00 T= 10176.76 K progress 16.7 168 R -179721.75 -598079.85 -141641.90 560000.00 T= 10147.35 K progress 16.8 169 R -206428.99 -612784.74 -153644.24 560000.00 T= 10117.94 K progress 16.9 170 T -287552.20 -625298.71 -142253.49 480000.00 T= 10073.825 K progress 17.0 171 T -180054.18 -621986.47 -158067.71 600000.00 T= 10059.12 K progress 17.1 172 R -181818.48 -620527.71 -161290.77 600000.00 T= 10029.71 K progress 17.2 173 T -167651.26 -656043.57 -151607.69 640000.00 T= 10015.005 K progress 17.3 174 T -157735.16 -584919.34 -132815.82 560000.00 T= 10000.3 K progress 17.4 175 T -149215.81 -600137.78 -149078.03 600000.00 T= 9985.595 K progress 17.5 176 T -222673.73 -559990.55 -142683.18 480000.00 T= 9970.89 K progress 17.6 177 T -212726.02 -579444.87 -153281.15 520000.00 T= 9956.185 K progress 17.7 178 R -32260.84 -571010.76 -141250.08 680000.00 T= 9926.775 K progress 17.8 179 T 17512.31 -632336.98 -150150.71 800000.00 T= 9912.07 K progress 17.9 180 R 49756.22 -553125.46 -117118.32 720000.00 T= 9867.955 K progress 18.0 181 R 14996.98 -569380.26 -135622.76 720000.00 T= 9838.545 K progress 18.1 182 T -131767.77 -656729.20 -155038.57 680000.00 T= 9823.84 K progress 18.2 183 R -127930.90 -652892.34 -155038.57 680000.00 T= 9779.725 K progress 18.3 184 R -123528.78 -650809.13 -152719.65 680000.00 T= 9765.02 K progress 18.4 185 R -48827.27 -620057.88 -148769.40 720000.00 T= 9720.905 K progress 18.5 186 R -125747.06 -651842.11 -153904.95 680000.00 T= 9706.2 K progress 18.6 187 R -123528.78 -650809.13 -152719.65 680000.00 T= 9676.79 K progress 18.7 188 T -110713.84 -578906.85 -131806.98 600000.00 T= 9603.265 K progress 18.8 189 T -91283.23 -543717.04 -147566.19 600000.00 T= 9588.56 K progress 18.9 190 T 62872.04 -504022.27 -113105.69 680000.00 T= 9559.15 K progress 19.0 191 T -23057.42 -515613.89 -107443.53 600000.00 T= 9529.74 K progress 19.1 192 T -106126.05 -608393.39 -137732.66 640000.00 T= 9500.33 K progress 19.2 193 T -193372.22 -543687.43 -129684.79 480000.00 T= 9485.625 K progress 19.3 194 T -170504.66 -623254.94 -147249.72 600000.00 T= 9470.92 K progress 19.4 195 R -188349.99 -570548.27 -137801.72 520000.00 T= 9456.215 K progress 19.5 196 T -449357.42 -542587.19 -106770.23 200000.00 T= 9426.805 K progress 19.6 197 T -343276.75 -554197.60 -109079.15 320000.00 T= 9412.1 K progress 19.7 198 R -463919.33 -546814.57 -117104.77 200000.00 T= 9397.395 K progress 19.8 199 T -321269.00 -544940.11 -136328.88 360000.00 T= 9323.87 K progress 19.9 200 R -403423.16 -607714.20 -155708.97 360000.00 T= 9309.165 K progress 20.0 Long traj 201 T -406494.99 -584433.56 -142061.43 320000.00 T= 9235.64 K progress 20.1 202 T -447389.86 -552203.46 -135186.40 240000.00 T= 9206.23 K progress 20.2 203 R -426923.75 -553473.44 -113450.31 240000.00 T= 9191.525 K progress 20.3 204 T -439398.47 -517180.62 -122217.84 200000.00 T= 9176.82 K progress 20.4 205 R -390777.65 -490519.89 -100257.75 200000.00 T= 9147.41 K progress 20.5 206 T -281510.59 -563843.47 -117667.13 400000.00 T= 9132.705 K progress 20.6 207 T -237379.94 -615685.75 -141694.19 520000.00 T= 9088.59 K progress 20.7 208 R -222965.83 -602975.64 -139990.19 520000.00 T= 9059.18 K progress 20.8 209 R -264359.95 -635632.15 -148727.80 520000.00 T= 9000.36 K progress 20.9 210 R -367467.76 -578162.79 -149304.97 360000.00 T= 8956.245 K progress 21.0 211 R -351987.81 -521169.72 -150818.09 320000.00 T= 8912.13 K progress 21.1 212 R -337005.82 -511364.11 -145641.71 320000.00 T= 8897.425 K progress 21.2 213 T -251882.54 -484423.11 -127459.43 360000.00 T= 8882.72 K progress 21.3 214 R -253862.03 -484447.24 -129414.79 360000.00 T= 8868.015 K progress 21.4 215 T -305402.78 -479711.29 -145691.49 320000.00 T= 8853.31 K progress 21.5 216 R -305847.93 -479290.67 -146557.26 320000.00 T= 8823.9 K progress 21.6 217 R -315108.06 -487762.25 -147345.81 320000.00 T= 8794.49 K progress 21.7 218 R -356467.52 -489716.12 -146751.41 280000.00 T= 8779.785 K progress 21.8 219 R -362837.45 -491647.69 -151189.75 280000.00 T= 8750.375 K progress 21.9 220 R -310137.04 -485634.67 -144502.37 320000.00 T= 8735.67 K progress 22.0 221 R -357179.95 -485915.55 -151264.40 280000.00 T= 8720.965 K progress 22.1 222 R -369648.70 -493878.64 -155770.06 280000.00 T= 8706.26 K progress 22.2 223 R -359275.43 -489145.59 -150129.84 280000.00 T= 8691.555 K progress 22.3 224 R -413334.45 -463929.79 -109404.66 160000.00 T= 8662.145 K progress 22.4 225 R -426487.01 -466229.87 -120257.14 160000.00 T= 8647.44 K progress 22.5 226 T -435637.82 -418884.69 -96753.13 80000.00 T= 8632.735 K progress 22.6 227 R -442720.72 -425967.60 -96753.13 80000.00 T= 8618.03 K progress 22.7 228 R -375716.23 -371614.69 -84101.54 80000.00 T= 8559.21 K progress 22.8 229 R -456129.37 -437931.51 -98197.86 80000.00 T= 8529.8 K progress 22.9 230 R -432946.25 -427743.78 -125202.47 120000.00 T= 8470.98 K progress 23.0 231 R -429085.40 -424743.65 -124341.76 120000.00 T= 8456.275 K progress 23.1 232 T -347829.59 -333052.66 -94776.93 80000.00 T= 8441.57 K progress 23.2 233 R -353534.62 -336980.38 -96554.23 80000.00 T= 8397.455 K progress 23.3 234 R -397441.19 -349531.18 -87910.02 40000.00 T= 8382.75 K progress 23.4 235 T -413327.92 -364533.21 -88794.71 40000.00 T= 8368.045 K progress 23.5 236 R -431981.39 -379624.58 -92356.81 40000.00 T= 8353.34 K progress 23.6 237 R -388562.95 -344225.09 -84337.86 40000.00 T= 8323.93 K progress 23.7 238 R -381560.47 -343729.00 -77831.48 40000.00 T= 8265.11 K progress 23.8 239 T -342112.94 -309007.65 -73105.29 40000.00 T= 8235.7 K progress 23.9 240 R -413614.57 -329756.02 -83858.55 0.00 T= 8206.29 K progress 24.0 241 R -362155.30 -319674.84 -82480.46 40000.00 T= 8191.585 K progress 24.1 242 T -384166.60 -341893.84 -82272.75 40000.00 T= 8176.88 K progress 24.2 243 T -348330.04 -307999.94 -80330.11 40000.00 T= 8132.765 K progress 24.3 244 R -323555.40 -316002.35 -87553.04 80000.00 T= 8118.06 K progress 24.4 245 R -402612.84 -319149.14 -83463.70 0.00 T= 8103.355 K progress 24.5 246 R -310711.76 -307147.78 -83563.98 80000.00 T= 8073.945 K progress 24.6 247 T -350003.52 -310430.66 -79572.86 40000.00 T= 8059.24 K progress 24.7 248 R -352514.45 -308363.82 -84150.62 40000.00 T= 8029.83 K progress 24.8 249 T -350995.12 -316633.69 -74361.43 40000.00 T= 8015.125 K progress 24.9 250 R -350048.80 -315708.80 -74340.00 40000.00 T= 8000.42 K progress 25.0 251 R -305710.90 -302102.08 -83608.82 80000.00 T= 7971.01 K progress 25.1 252 R -280408.69 -289844.73 -70563.96 80000.00 T= 7956.305 K progress 25.2 253 T -277321.79 -276601.83 -80719.96 80000.00 T= 7941.6 K progress 25.3 254 R -273538.63 -274249.04 -79289.58 80000.00 T= 7897.485 K progress 25.4 255 R -322497.61 -285435.86 -77061.75 40000.00 T= 7882.78 K progress 25.5 256 R -315715.30 -283422.83 -72292.47 40000.00 T= 7868.075 K progress 25.6 257 R -362689.03 -290686.66 -72002.36 0.00 T= 7853.37 K progress 25.7 258 T -408613.35 -331181.47 -77431.87 0.00 T= 7838.665 K progress 25.8 259 T -443953.45 -388903.73 -95049.72 40000.00 T= 7809.255 K progress 25.9 260 R -451365.27 -393771.56 -97593.71 40000.00 T= 7794.55 K progress 26.0 261 T -434007.90 -377381.30 -96626.59 40000.00 T= 7765.14 K progress 26.1 262 T -437104.21 -373842.09 -103262.11 40000.00 T= 7750.435 K progress 26.2 263 R -451743.97 -392066.38 -99677.59 40000.00 T= 7735.73 K progress 26.3 264 R -443670.92 -387030.67 -96640.24 40000.00 T= 7721.025 K progress 26.4 265 R -480387.40 -411768.61 -108618.79 40000.00 T= 7662.205 K progress 26.5 266 T -485391.59 -452536.35 -112855.24 80000.00 T= 7647.5 K progress 26.6 267 T -443923.02 -408459.56 -115463.46 80000.00 T= 7632.795 K progress 26.7 268 T -434287.78 -372124.94 -102162.85 40000.00 T= 7618.09 K progress 26.8 269 T -333207.61 -345798.31 -107409.30 120000.00 T= 7559.27 K progress 26.9 270 R -350347.33 -313763.80 -76583.53 40000.00 T= 7544.565 K progress 27.0 271 T -426721.48 -348950.86 -77770.62 0.00 T= 7500.45 K progress 27.1 272 R -414088.55 -368153.23 -85935.31 40000.00 T= 7485.745 K progress 27.2 273 T -414766.21 -369685.27 -85080.94 40000.00 T= 7471.04 K progress 27.3 274 R -410874.33 -370044.41 -80829.92 40000.00 T= 7456.335 K progress 27.4 275 T -405206.37 -330558.81 -74647.55 0.00 T= 7441.63 K progress 27.5 276 T -379449.65 -308669.22 -70780.44 0.00 T= 7412.22 K progress 27.6 277 R -401615.46 -359040.39 -82575.07 40000.00 T= 7382.81 K progress 27.7 278 R -400069.63 -359649.71 -80419.93 40000.00 T= 7368.105 K progress 27.8 279 T -427181.74 -375049.04 -92132.71 40000.00 T= 7353.4 K progress 27.9 280 T -328805.22 -442961.13 -125844.08 240000.00 T= 7338.695 K progress 28.0 281 R -334707.48 -332807.54 -81899.94 80000.00 T= 7265.17 K progress 28.1 282 T -321009.80 -293110.61 -67899.19 40000.00 T= 7250.465 K progress 28.2 283 R -317363.47 -291235.35 -66128.12 40000.00 T= 7221.055 K progress 28.3 284 T -322752.69 -313899.52 -88853.18 80000.00 T= 7191.645 K progress 28.4 285 T -346812.26 -363541.79 -103270.47 120000.00 T= 7176.94 K progress 28.5 286 R -177177.77 -350951.26 -106226.51 280000.00 T= 7162.235 K progress 28.6 287 R -345351.69 -361855.62 -103496.07 120000.00 T= 7147.53 K progress 28.7 288 R -211163.62 -380380.85 -110782.77 280000.00 T= 7132.825 K progress 28.8 289 R -117964.97 -367208.77 -110756.21 360000.00 T= 7103.415 K progress 28.9 290 R -335212.77 -359201.51 -96011.26 120000.00 T= 7074.005 K progress 29.0 291 R -339384.61 -363220.13 -96164.48 120000.00 T= 7015.185 K progress 29.1 292 T -308829.31 -335656.39 -93172.92 120000.00 T= 7000.48 K progress 29.2 293 T -300024.50 -312458.69 -67565.81 80000.00 T= 6985.775 K progress 29.3 294 R -297047.33 -305601.52 -71445.80 80000.00 T= 6956.365 K progress 29.4 295 T -306190.09 -277494.36 -68695.73 40000.00 T= 6941.66 K progress 29.5 296 T -237728.29 -278798.81 -78929.49 120000.00 T= 6912.25 K progress 29.6 297 T -215334.71 -258432.93 -76901.78 120000.00 T= 6897.545 K progress 29.7 298 R -218911.91 -259582.47 -79329.44 120000.00 T= 6868.135 K progress 29.8 299 R -215334.71 -258432.93 -76901.78 120000.00 T= 6824.02 K progress 29.9 300 T -220147.93 -294595.71 -85552.22 160000.00 T= 6809.315 K progress 30.0 301 R -249997.12 -277396.13 -92601.00 120000.00 T= 6779.905 K progress 30.1 302 R -252485.86 -279954.67 -92531.19 120000.00 T= 6750.495 K progress 30.2 303 R -299689.88 -287086.88 -92602.99 80000.00 T= 6721.085 K progress 30.3 304 R -238008.44 -303769.83 -94238.61 160000.00 T= 6662.265 K progress 30.4 305 R -206379.34 -279771.51 -86607.83 160000.00 T= 6603.445 K progress 30.5 306 T -227154.82 -268911.75 -78243.07 120000.00 T= 6588.74 K progress 30.6 307 T -316067.70 -279318.56 -76749.14 40000.00 T= 6574.035 K progress 30.7 308 R -298488.31 -265560.97 -72927.34 40000.00 T= 6515.215 K progress 30.8 309 T -357197.75 -285898.15 -71299.59 0.00 T= 6500.51 K progress 30.9 310 R -363952.03 -295115.87 -68836.16 0.00 T= 6485.805 K progress 31.0 311 R -298623.30 -279073.33 -59549.97 40000.00 T= 6471.1 K progress 31.1 312 T -290822.30 -333462.65 -77359.65 120000.00 T= 6456.395 K progress 31.2 313 R -326138.08 -348636.38 -97501.71 120000.00 T= 6441.69 K progress 31.3 314 R -327150.24 -381828.63 -105321.60 160000.00 T= 6426.985 K progress 31.4 315 R -335107.65 -356901.90 -98205.74 120000.00 T= 6368.165 K progress 31.5 316 R -341873.17 -363235.49 -98637.68 120000.00 T= 6353.46 K progress 31.6 317 T -226013.43 -310109.05 -75904.38 160000.00 T= 6338.755 K progress 31.7 318 T -195720.68 -274424.64 -81296.05 160000.00 T= 6309.345 K progress 31.8 319 T -234196.42 -284397.35 -69799.07 120000.00 T= 6294.64 K progress 31.9 320 T -276271.92 -263657.88 -52614.05 40000.00 T= 6279.935 K progress 32.0 321 R -89247.56 -232273.35 -56974.21 200000.00 T= 6235.82 K progress 32.1 322 T -302202.47 -274244.73 -67957.74 40000.00 T= 6206.41 K progress 32.2 323 T -277707.39 -280917.91 -76789.48 80000.00 T= 5882.9 K progress 32.3 324 T -246302.22 -291930.99 -74371.23 120000.00 T= 5868.195 K progress 32.4 325 T -230431.36 -244266.78 -66164.58 80000.00 T= 5824.08 K progress 32.5 326 T -237912.97 -256399.39 -61513.59 80000.00 T= 5779.965 K progress 32.6 327 T -227268.72 -242392.59 -64876.13 80000.00 T= 5765.26 K progress 32.7 328 T -258647.16 -275028.67 -63618.49 80000.00 T= 5750.555 K progress 32.8 329 R -253257.15 -271070.62 -62186.54 80000.00 T= 5735.85 K progress 32.9 330 T -211652.27 -242491.58 -49160.69 80000.00 T= 5706.44 K progress 33.0 331 T -229446.05 -281594.92 -67851.13 120000.00 T= 5662.325 K progress 33.1 Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 589, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR, rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 197, in init_atom fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Atom.py", line 58, in __init__ self.bfactor=bfactor MemoryError Error in run_mc Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 628, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR,rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 232, in init_atom residue.add(atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Residue.py", line 83, in add Entity.add(self, atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Entity.py", line 89, in add self.child_dict[entity_id]=entity MemoryError copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 182, in deepcopy rv = reductor(2) MemoryError msg Refinement of #3 /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/na-prot_503.pdb dir: /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/ file: na-prot_503.pdb find `pwd` -iname na-prot_503.pdb copy /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580/prot-na_10/na-prot_503.pdb to /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/795a27ca-c871-4545-b7aa-ece1f90ee580//ref_struc/na-prot_503/na-prot_503.pdb msg run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 628, in s, datas = write_all_atoms (datas, step_real, cal.split()[0], plik, pars, historyT, historyR,rna) File "/home/rpdock/mc/MC_DNA.py", line 360, in write_all_atoms all_at_ch_rna, all_at_ch_prot = all_atom (plik, pars, transl, rotation, rna) File "/home/rpdock/mc/MC_DNA.py", line 297, in all_atom pro_ch, rna_ch = check_chains(plik, pars) File "/home/rpdock/mc/MC_DNA.py", line 103, in check_chains struc = pars.get_structure('native', plik) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 83, in get_structure self._parse(handle.readlines()) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 109, in _parse self.trailer = self._parse_coordinates(coords_trailer) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/PDBParser.py", line 225, in _parse_coordinates fullname, serial_number, element) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/StructureBuilder.py", line 232, in init_atom residue.add(atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Residue.py", line 83, in add Entity.add(self, atom) File "/usr/local/lib/python2.7/dist-packages/Bio/PDB/Entity.py", line 89, in add self.child_dict[entity_id]=entity MemoryError 2026-07-24 11:57:00 npdock::MC (refinement) end 2026-07-24 11:57:00 npdock::OK 2026-07-24 11:57:00 Set finished status of 795a27ca-c871-4545-b7aa-ece1f90ee580