2026-05-19 15:36:02 NPdock start 2026-05-19 15:36:02 ver: server 2026-05-19 15:36:02 mode: 11111 2026-05-19 15:36:02 is RNA? 0 2026-05-19 15:36:02 Interface: prot: '' na: '' 2026-05-19 15:36:02 Curr dir:/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/ 2026-05-19 15:36:02 GRAMM in progress... 2026-05-19 15:36:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-05-19 16:10:29 GRAMM done 2026-05-19 16:10:29 DNP scoring in progress... 2026-05-19 16:10:29 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-05-19 16:10:29 QDV-DNP starts 2026-05-19 16:10:29 Show log every 100 structures 2026-05-19 16:10:29 QUASI-DNP starts 2026-05-19 16:10:30 prot-na_1000.pdb -438653.723698 2026-05-19 16:10:39 prot-na_94.pdb -637217.11359 2026-05-19 16:10:49 prot-na_194.pdb -330386.213783 2026-05-19 16:10:59 prot-na_294.pdb -454725.620194 2026-05-19 16:11:09 prot-na_394.pdb -494986.012451 2026-05-19 16:11:19 prot-na_494.pdb -349138.528373 2026-05-19 16:11:28 prot-na_594.pdb -336254.976617 2026-05-19 16:11:37 prot-na_694.pdb -310338.468893 2026-05-19 16:11:46 prot-na_794.pdb -418076.168789 2026-05-19 16:11:56 prot-na_894.pdb -154399.607231 2026-05-19 16:12:05 prot-na_994.pdb -550748.508036 2026-05-19 16:12:15 prot-na_1100.pdb -339369.190842 2026-05-19 16:12:24 prot-na_1200.pdb -804838.25305 2026-05-19 16:12:34 prot-na_1300.pdb -449566.149396 2026-05-19 16:12:43 prot-na_1400.pdb -289959.527013 2026-05-19 16:12:53 prot-na_1500.pdb -461315.622828 2026-05-19 16:13:03 prot-na_1600.pdb -261518.788427 2026-05-19 16:13:12 prot-na_1700.pdb -218406.034362 2026-05-19 16:13:22 prot-na_1800.pdb -403002.256646 2026-05-19 16:13:32 prot-na_1900.pdb -364089.833631 2026-05-19 16:13:41 prot-na_2000.pdb -474636.019771 2026-05-19 16:13:50 prot-na_2100.pdb -355242.279131 2026-05-19 16:14:00 prot-na_2200.pdb -368763.475167 2026-05-19 16:14:09 prot-na_2300.pdb -486131.066413 2026-05-19 16:14:19 prot-na_2400.pdb -587374.385795 2026-05-19 16:14:29 prot-na_2500.pdb -643330.372725 2026-05-19 16:14:38 prot-na_2600.pdb -348143.327095 2026-05-19 16:14:48 prot-na_2700.pdb -543615.361064 2026-05-19 16:14:57 prot-na_2800.pdb -242367.100637 2026-05-19 16:15:07 prot-na_2900.pdb -700948.388217 2026-05-19 16:15:16 prot-na_3000.pdb -315358.17297 2026-05-19 16:15:26 prot-na_3100.pdb -356893.924092 2026-05-19 16:15:36 prot-na_3200.pdb -126606.129647 2026-05-19 16:15:45 prot-na_3300.pdb -411325.329918 2026-05-19 16:15:55 prot-na_3400.pdb -464953.044655 2026-05-19 16:16:05 prot-na_3500.pdb -160628.258815 2026-05-19 16:16:15 prot-na_3600.pdb -307629.683244 2026-05-19 16:16:24 prot-na_3700.pdb -477222.316309 2026-05-19 16:16:34 prot-na_3800.pdb -495755.93785 2026-05-19 16:16:44 prot-na_3900.pdb -413577.822159 2026-05-19 16:16:53 prot-na_4000.pdb -393987.429277 2026-05-19 16:17:03 prot-na_4100.pdb -405942.993778 2026-05-19 16:17:13 prot-na_4200.pdb -259203.60115 2026-05-19 16:17:23 prot-na_4300.pdb -263819.745709 2026-05-19 16:17:32 prot-na_4400.pdb -477162.426065 2026-05-19 16:17:42 prot-na_4500.pdb -616316.561111 2026-05-19 16:17:52 prot-na_4600.pdb -561548.242392 2026-05-19 16:18:01 prot-na_4700.pdb -296247.59138 2026-05-19 16:18:11 prot-na_4800.pdb -407755.756153 2026-05-19 16:18:21 prot-na_4900.pdb -376805.480017 2026-05-19 16:18:30 prot-na_5000.pdb -569818.605161 2026-05-19 16:18:40 prot-na_5100.pdb -360277.702188 2026-05-19 16:18:50 prot-na_5200.pdb -207957.223901 2026-05-19 16:19:00 prot-na_5300.pdb -351103.535817 2026-05-19 16:19:09 prot-na_5400.pdb -383788.140274 2026-05-19 16:19:19 prot-na_5500.pdb -432762.411739 2026-05-19 16:19:29 prot-na_5600.pdb -365008.010309 2026-05-19 16:19:38 prot-na_5700.pdb -385439.48001 2026-05-19 16:19:48 prot-na_5800.pdb -223237.612903 2026-05-19 16:19:58 prot-na_5900.pdb -339188.992797 2026-05-19 16:20:07 prot-na_6000.pdb -368278.279458 2026-05-19 16:20:17 prot-na_6100.pdb -376464.44763 2026-05-19 16:20:27 prot-na_6200.pdb -511030.875244 2026-05-19 16:20:36 prot-na_6300.pdb -674225.593322 2026-05-19 16:20:45 prot-na_6400.pdb -435291.469081 2026-05-19 16:20:55 prot-na_6500.pdb -435386.279515 2026-05-19 16:21:05 prot-na_6600.pdb -301679.256213 2026-05-19 16:21:15 prot-na_6700.pdb -494199.836806 2026-05-19 16:21:24 prot-na_6800.pdb -526966.660702 2026-05-19 16:21:34 prot-na_6900.pdb -487503.091475 2026-05-19 16:21:44 prot-na_7000.pdb -376603.526225 2026-05-19 16:21:54 prot-na_7100.pdb -267363.267815 2026-05-19 16:22:03 prot-na_7200.pdb -325299.981119 2026-05-19 16:22:13 prot-na_7300.pdb -709792.461748 2026-05-19 16:22:22 prot-na_7400.pdb -346477.232552 2026-05-19 16:22:32 prot-na_7500.pdb -293274.164538 2026-05-19 16:22:42 prot-na_7600.pdb -604297.668697 2026-05-19 16:22:52 prot-na_7700.pdb -556593.718313 2026-05-19 16:23:02 prot-na_7800.pdb -482416.019626 2026-05-19 16:23:11 prot-na_7900.pdb -353047.170673 2026-05-19 16:23:21 prot-na_8000.pdb -408956.021996 2026-05-19 16:23:30 prot-na_8100.pdb -286204.81441 2026-05-19 16:23:40 prot-na_8200.pdb -480539.849312 2026-05-19 16:23:50 prot-na_8300.pdb -556668.927159 2026-05-19 16:23:59 prot-na_8400.pdb -317574.916318 2026-05-19 16:24:09 prot-na_8500.pdb -522827.518196 2026-05-19 16:24:19 prot-na_8600.pdb -329652.950718 2026-05-19 16:24:28 prot-na_8700.pdb -411602.500402 2026-05-19 16:24:38 prot-na_8800.pdb -259669.382076 2026-05-19 16:24:48 prot-na_8900.pdb -404274.109359 2026-05-19 16:24:58 prot-na_9000.pdb -387468.426808 2026-05-19 16:25:08 prot-na_9100.pdb -444399.818777 2026-05-19 16:25:17 prot-na_9200.pdb -366630.430896 2026-05-19 16:25:27 prot-na_9300.pdb -433298.17656 2026-05-19 16:25:37 prot-na_9400.pdb -235158.321586 2026-05-19 16:25:46 prot-na_9500.pdb -573896.725773 2026-05-19 16:25:56 prot-na_9600.pdb -354898.543747 2026-05-19 16:26:06 prot-na_9700.pdb -278010.26374 2026-05-19 16:26:16 prot-na_9800.pdb -342582.248636 2026-05-19 16:26:25 prot-na_9900.pdb -436969.030009 2026-05-19 16:26:35 prot-na_10000.pdb -307099.659735 2026-05-19 16:26:45 prot-na_10100.pdb -163152.989762 2026-05-19 16:26:54 prot-na_10200.pdb -496000.997739 2026-05-19 16:27:04 prot-na_10300.pdb -379207.259559 2026-05-19 16:27:14 prot-na_10400.pdb -379781.680089 2026-05-19 16:27:24 prot-na_10500.pdb -290634.410704 2026-05-19 16:27:33 prot-na_10600.pdb -251165.677758 2026-05-19 16:27:43 prot-na_10700.pdb -215262.924089 2026-05-19 16:27:52 prot-na_10800.pdb -426236.943836 2026-05-19 16:28:02 prot-na_10900.pdb -399533.092207 2026-05-19 16:28:12 prot-na_11000.pdb -507632.474081 2026-05-19 16:28:21 prot-na_11100.pdb -471036.106116 2026-05-19 16:28:31 prot-na_11200.pdb -283924.957499 2026-05-19 16:28:40 prot-na_11300.pdb -239847.217001 2026-05-19 16:28:50 prot-na_11400.pdb -501625.632552 2026-05-19 16:29:00 prot-na_11500.pdb -149838.725489 2026-05-19 16:29:10 prot-na_11600.pdb -254460.424577 2026-05-19 16:29:20 prot-na_11700.pdb -536978.394823 2026-05-19 16:29:29 prot-na_11800.pdb -325701.469995 2026-05-19 16:29:39 prot-na_11900.pdb -370545.676744 2026-05-19 16:29:48 prot-na_12000.pdb -367309.25158 2026-05-19 16:29:58 prot-na_12100.pdb -453289.183249 2026-05-19 16:30:08 prot-na_12200.pdb -512085.915016 2026-05-19 16:30:17 prot-na_12300.pdb -478692.960503 2026-05-19 16:30:27 prot-na_12400.pdb -263900.667137 2026-05-19 16:30:37 prot-na_12500.pdb -235404.984617 2026-05-19 16:30:46 prot-na_12600.pdb -296561.14355 2026-05-19 16:30:56 prot-na_12700.pdb -398623.870956 2026-05-19 16:31:06 prot-na_12800.pdb -442755.640811 2026-05-19 16:31:16 prot-na_12900.pdb -261138.125552 2026-05-19 16:31:25 prot-na_13000.pdb -484980.25158 2026-05-19 16:31:35 prot-na_13100.pdb -297366.849618 2026-05-19 16:31:44 prot-na_13200.pdb -515214.70165 2026-05-19 16:31:54 prot-na_13300.pdb -301903.664447 2026-05-19 16:32:04 prot-na_13400.pdb -314883.12434 2026-05-19 16:32:14 prot-na_13500.pdb -218101.370557 2026-05-19 16:32:24 prot-na_13600.pdb -412665.913395 2026-05-19 16:32:33 prot-na_13700.pdb -351819.627926 2026-05-19 16:32:43 prot-na_13800.pdb -279267.402931 2026-05-19 16:32:53 prot-na_13900.pdb -469098.05577 2026-05-19 16:33:03 prot-na_14000.pdb -228988.153673 2026-05-19 16:33:12 prot-na_14100.pdb -509297.662084 2026-05-19 16:33:22 prot-na_14200.pdb -336853.133844 2026-05-19 16:33:32 prot-na_14300.pdb -500901.985438 2026-05-19 16:33:41 prot-na_14400.pdb -277413.665717 2026-05-19 16:33:51 prot-na_14500.pdb -667636.307956 2026-05-19 16:34:00 prot-na_14600.pdb -780355.841153 2026-05-19 16:34:10 prot-na_14700.pdb -251459.102275 2026-05-19 16:34:20 prot-na_14800.pdb -557158.413878 2026-05-19 16:34:29 prot-na_14900.pdb -326992.640641 2026-05-19 16:34:39 prot-na_15000.pdb -558251.362298 2026-05-19 16:34:49 prot-na_15100.pdb -101340.562824 2026-05-19 16:34:59 prot-na_15200.pdb -129440.573398 2026-05-19 16:35:08 prot-na_15300.pdb -223583.119707 2026-05-19 16:35:18 prot-na_15400.pdb -233524.701938 2026-05-19 16:35:28 prot-na_15500.pdb -314710.65908 2026-05-19 16:35:38 prot-na_15600.pdb -280871.23399 2026-05-19 16:35:47 prot-na_15700.pdb -213447.514938 2026-05-19 16:35:57 prot-na_15800.pdb -274881.159208 2026-05-19 16:36:07 prot-na_15900.pdb -601593.647031 2026-05-19 16:36:16 prot-na_16000.pdb -87227.1239377 2026-05-19 16:36:26 prot-na_16100.pdb -457173.265714 2026-05-19 16:36:36 prot-na_16200.pdb -320717.584543 2026-05-19 16:36:45 prot-na_16300.pdb -293635.198985 2026-05-19 16:36:56 prot-na_16400.pdb -497259.716638 2026-05-19 16:37:07 prot-na_16500.pdb -344822.367518 2026-05-19 16:37:17 prot-na_16600.pdb -408765.644327 2026-05-19 16:37:28 prot-na_16700.pdb -286713.317733 2026-05-19 16:37:38 prot-na_16800.pdb -262350.366589 2026-05-19 16:37:48 prot-na_16900.pdb -315164.988666 2026-05-19 16:37:58 prot-na_17000.pdb -322454.743571 2026-05-19 16:38:07 prot-na_17100.pdb -522022.986107 2026-05-19 16:38:17 prot-na_17200.pdb -717307.101203 2026-05-19 16:38:27 prot-na_17300.pdb -364460.329088 2026-05-19 16:38:37 prot-na_17400.pdb -178357.580103 2026-05-19 16:38:46 prot-na_17500.pdb -422341.802696 2026-05-19 16:38:56 prot-na_17600.pdb -495794.330075 2026-05-19 16:39:06 prot-na_17700.pdb -465020.173078 2026-05-19 16:39:15 prot-na_17800.pdb -539317.841134 2026-05-19 16:39:25 prot-na_17900.pdb -453894.72668 2026-05-19 16:39:35 prot-na_18000.pdb -247526.677705 2026-05-19 16:39:44 prot-na_18100.pdb -300122.935418 2026-05-19 16:39:54 prot-na_18200.pdb -507253.085738 2026-05-19 16:40:04 prot-na_18300.pdb -410773.01067 2026-05-19 16:40:13 prot-na_18400.pdb -244864.43551 2026-05-19 16:40:23 prot-na_18500.pdb -137419.669986 2026-05-19 16:40:33 prot-na_18600.pdb -495456.903083 2026-05-19 16:40:43 prot-na_18700.pdb -341833.412142 2026-05-19 16:40:52 prot-na_18800.pdb -419855.57573 2026-05-19 16:41:02 prot-na_18900.pdb -384472.386244 2026-05-19 16:41:12 prot-na_19000.pdb -587489.556846 2026-05-19 16:41:22 prot-na_19100.pdb -247078.533764 2026-05-19 16:41:31 prot-na_19200.pdb -266133.140348 2026-05-19 16:41:41 prot-na_19300.pdb -442282.945683 2026-05-19 16:41:51 prot-na_19400.pdb -132135.368534 2026-05-19 16:42:01 prot-na_19500.pdb -341982.100865 2026-05-19 16:42:11 prot-na_19600.pdb -479483.680558 2026-05-19 16:42:20 prot-na_19700.pdb -441773.754633 2026-05-19 16:42:30 prot-na_19800.pdb -332127.571017 2026-05-19 16:42:40 prot-na_19900.pdb -602925.57832 2026-05-19 16:42:49 prot-na_20000.pdb -730539.343077 2026-05-19 16:42:49 Varani starts 2026-05-19 16:42:50 prot-na_1000.pdb 427.377 2026-05-19 16:43:09 prot-na_94.pdb 151.059 2026-05-19 16:43:29 prot-na_194.pdb 226.619 2026-05-19 16:43:48 prot-na_294.pdb 117.216 2026-05-19 16:44:08 prot-na_394.pdb 194.31 2026-05-19 16:44:27 prot-na_494.pdb 217.168 2026-05-19 16:44:46 prot-na_594.pdb 115.314 2026-05-19 16:45:05 prot-na_694.pdb 248.288 2026-05-19 16:45:25 prot-na_794.pdb 200.431 2026-05-19 16:45:45 prot-na_894.pdb 270.373 2026-05-19 16:46:04 prot-na_994.pdb 132.236 2026-05-19 16:46:23 prot-na_1100.pdb 345.577 2026-05-19 16:46:43 prot-na_1200.pdb 186.441 2026-05-19 16:47:02 prot-na_1300.pdb 44.819 2026-05-19 16:47:22 prot-na_1400.pdb 159.857 2026-05-19 16:47:41 prot-na_1500.pdb 258.472 2026-05-19 16:48:01 prot-na_1600.pdb 119.134 2026-05-19 16:48:20 prot-na_1700.pdb 245.284 2026-05-19 16:48:40 prot-na_1800.pdb 164.843 2026-05-19 16:48:59 prot-na_1900.pdb 186.946 2026-05-19 16:49:18 prot-na_2000.pdb 232.234 2026-05-19 16:49:38 prot-na_2100.pdb 226.439 2026-05-19 16:49:57 prot-na_2200.pdb 185.896 2026-05-19 16:50:17 prot-na_2300.pdb 251.175 2026-05-19 16:50:36 prot-na_2400.pdb 307.718 2026-05-19 16:50:56 prot-na_2500.pdb 220.938 2026-05-19 16:51:16 prot-na_2600.pdb 318.497 2026-05-19 16:51:35 prot-na_2700.pdb 233.927 2026-05-19 16:51:55 prot-na_2800.pdb 58.102 2026-05-19 16:52:15 prot-na_2900.pdb 128.756 2026-05-19 16:52:34 prot-na_3000.pdb 205.542 2026-05-19 16:52:54 prot-na_3100.pdb 99.727 2026-05-19 16:53:13 prot-na_3200.pdb 165.91 2026-05-19 16:53:33 prot-na_3300.pdb 152.937 2026-05-19 16:53:52 prot-na_3400.pdb 134.541 2026-05-19 16:54:12 prot-na_3500.pdb 29.645 2026-05-19 16:54:31 prot-na_3600.pdb 108.156 2026-05-19 16:54:51 prot-na_3700.pdb 337.03 2026-05-19 16:55:10 prot-na_3800.pdb 92.128 2026-05-19 16:55:30 prot-na_3900.pdb 103.104 2026-05-19 16:55:50 prot-na_4000.pdb 199.561 2026-05-19 16:56:09 prot-na_4100.pdb 275.306 2026-05-19 16:56:28 prot-na_4200.pdb 109.678 2026-05-19 16:56:47 prot-na_4300.pdb 205.746 2026-05-19 16:57:06 prot-na_4400.pdb 406.953 2026-05-19 16:57:26 prot-na_4500.pdb 114.331 2026-05-19 16:57:45 prot-na_4600.pdb 197.082 2026-05-19 16:58:05 prot-na_4700.pdb 187.379 2026-05-19 16:58:24 prot-na_4800.pdb 109.263 2026-05-19 16:58:43 prot-na_4900.pdb 170.042 2026-05-19 16:59:03 prot-na_5000.pdb 102.263 2026-05-19 16:59:22 prot-na_5100.pdb 283.381 2026-05-19 16:59:42 prot-na_5200.pdb 151.926 2026-05-19 17:00:01 prot-na_5300.pdb 212.881 2026-05-19 17:00:20 prot-na_5400.pdb 295.101 2026-05-19 17:00:40 prot-na_5500.pdb 158.451 2026-05-19 17:01:00 prot-na_5600.pdb 109.224 2026-05-19 17:01:19 prot-na_5700.pdb 175.9 2026-05-19 17:01:38 prot-na_5800.pdb 147.831 2026-05-19 17:01:57 prot-na_5900.pdb 142.57 2026-05-19 17:02:16 prot-na_6000.pdb 114.223 2026-05-19 17:02:36 prot-na_6100.pdb 119.133 2026-05-19 17:02:56 prot-na_6200.pdb 150.2 2026-05-19 17:03:15 prot-na_6300.pdb 198.004 2026-05-19 17:03:34 prot-na_6400.pdb 89.492 2026-05-19 17:03:53 prot-na_6500.pdb 271.174 2026-05-19 17:04:13 prot-na_6600.pdb 193.475 2026-05-19 17:04:32 prot-na_6700.pdb 271.73 2026-05-19 17:04:51 prot-na_6800.pdb 248.721 2026-05-19 17:05:10 prot-na_6900.pdb 216.33 2026-05-19 17:05:29 prot-na_7000.pdb 57.747 2026-05-19 17:05:48 prot-na_7100.pdb 123.299 2026-05-19 17:06:07 prot-na_7200.pdb 205.362 2026-05-19 17:06:26 prot-na_7300.pdb 40.546 2026-05-19 17:06:46 prot-na_7400.pdb 215.811 2026-05-19 17:07:05 prot-na_7500.pdb 9.186 2026-05-19 17:07:25 prot-na_7600.pdb 213.359 2026-05-19 17:07:44 prot-na_7700.pdb 106.623 2026-05-19 17:08:03 prot-na_7800.pdb 134.162 2026-05-19 17:08:23 prot-na_7900.pdb 80.913 2026-05-19 17:08:42 prot-na_8000.pdb 156.133 2026-05-19 17:09:02 prot-na_8100.pdb 251.309 2026-05-19 17:09:21 prot-na_8200.pdb 206.072 2026-05-19 17:09:40 prot-na_8300.pdb 30.431 2026-05-19 17:10:00 prot-na_8400.pdb 141.127 2026-05-19 17:10:19 prot-na_8500.pdb 118.642 2026-05-19 17:10:38 prot-na_8600.pdb 231.032 2026-05-19 17:10:58 prot-na_8700.pdb 221.214 2026-05-19 17:11:17 prot-na_8800.pdb 99.517 2026-05-19 17:11:36 prot-na_8900.pdb 194.509 2026-05-19 17:11:55 prot-na_9000.pdb 223.014 2026-05-19 17:12:15 prot-na_9100.pdb 225.23 2026-05-19 17:12:35 prot-na_9200.pdb 109.503 2026-05-19 17:12:54 prot-na_9300.pdb 166.937 2026-05-19 17:13:14 prot-na_9400.pdb 179.566 2026-05-19 17:13:33 prot-na_9500.pdb 75.674 2026-05-19 17:13:53 prot-na_9600.pdb 170.54 2026-05-19 17:14:12 prot-na_9700.pdb 149.346 2026-05-19 17:14:31 prot-na_9800.pdb 212.508 2026-05-19 17:14:51 prot-na_9900.pdb 155.081 2026-05-19 17:15:10 prot-na_10000.pdb 258.011 2026-05-19 17:15:29 prot-na_10100.pdb 279.182 2026-05-19 17:15:49 prot-na_10200.pdb 213.988 2026-05-19 17:16:09 prot-na_10300.pdb 169.257 2026-05-19 17:16:28 prot-na_10400.pdb 73.294 2026-05-19 17:16:47 prot-na_10500.pdb 77.375 2026-05-19 17:17:07 prot-na_10600.pdb 108.644 2026-05-19 17:17:26 prot-na_10700.pdb 43.711 2026-05-19 17:17:45 prot-na_10800.pdb 170.988 2026-05-19 17:18:05 prot-na_10900.pdb 167.523 2026-05-19 17:18:23 prot-na_11000.pdb 326.603 2026-05-19 17:18:42 prot-na_11100.pdb 302.948 2026-05-19 17:19:01 prot-na_11200.pdb 206.935 2026-05-19 17:19:21 prot-na_11300.pdb 133.852 2026-05-19 17:19:40 prot-na_11400.pdb 90.024 2026-05-19 17:19:59 prot-na_11500.pdb 109.447 2026-05-19 17:20:19 prot-na_11600.pdb 210.451 2026-05-19 17:20:38 prot-na_11700.pdb 208.994 2026-05-19 17:20:57 prot-na_11800.pdb 121.673 2026-05-19 17:21:17 prot-na_11900.pdb 270.539 2026-05-19 17:21:37 prot-na_12000.pdb 63.892 2026-05-19 17:21:56 prot-na_12100.pdb 37.127 2026-05-19 17:22:15 prot-na_12200.pdb 85.661 2026-05-19 17:22:34 prot-na_12300.pdb 57.315 2026-05-19 17:22:54 prot-na_12400.pdb 140.292 2026-05-19 17:23:13 prot-na_12500.pdb 79.324 2026-05-19 17:23:32 prot-na_12600.pdb 115.852 2026-05-19 17:23:51 prot-na_12700.pdb 117.766 2026-05-19 17:24:10 prot-na_12800.pdb 139.724 2026-05-19 17:24:29 prot-na_12900.pdb 126.957 2026-05-19 17:24:48 prot-na_13000.pdb 51.265 2026-05-19 17:25:08 prot-na_13100.pdb 142.85 2026-05-19 17:25:27 prot-na_13200.pdb 144.286 2026-05-19 17:25:46 prot-na_13300.pdb 132.417 2026-05-19 17:26:06 prot-na_13400.pdb 235.241 2026-05-19 17:26:25 prot-na_13500.pdb 96.551 2026-05-19 17:26:44 prot-na_13600.pdb 87.697 2026-05-19 17:27:04 prot-na_13700.pdb 209.181 2026-05-19 17:27:23 prot-na_13800.pdb 87.969 2026-05-19 17:27:43 prot-na_13900.pdb 120.099 2026-05-19 17:28:02 prot-na_14000.pdb 122.432 2026-05-19 17:28:21 prot-na_14100.pdb 162.305 2026-05-19 17:28:41 prot-na_14200.pdb 88.707 2026-05-19 17:29:00 prot-na_14300.pdb 281.017 2026-05-19 17:29:20 prot-na_14400.pdb 48.62 2026-05-19 17:29:38 prot-na_14500.pdb 204.866 2026-05-19 17:29:58 prot-na_14600.pdb 231.478 2026-05-19 17:30:17 prot-na_14700.pdb 198.502 2026-05-19 17:30:37 prot-na_14800.pdb 355.633 2026-05-19 17:30:56 prot-na_14900.pdb 81.573 2026-05-19 17:31:16 prot-na_15000.pdb 334.375 2026-05-19 17:31:35 prot-na_15100.pdb 226.262 2026-05-19 17:31:55 prot-na_15200.pdb 147.661 2026-05-19 17:32:14 prot-na_15300.pdb 146.13 2026-05-19 17:32:33 prot-na_15400.pdb 96.255 2026-05-19 17:32:52 prot-na_15500.pdb 206.324 2026-05-19 17:33:12 prot-na_15600.pdb 225.595 2026-05-19 17:33:31 prot-na_15700.pdb 191.844 2026-05-19 17:33:49 prot-na_15800.pdb 276.872 2026-05-19 17:34:08 prot-na_15900.pdb 114.835 2026-05-19 17:34:28 prot-na_16000.pdb 203.954 2026-05-19 17:34:47 prot-na_16100.pdb 196.324 2026-05-19 17:35:07 prot-na_16200.pdb 111.966 2026-05-19 17:35:26 prot-na_16300.pdb 137.305 2026-05-19 17:35:45 prot-na_16400.pdb 98.56 2026-05-19 17:36:05 prot-na_16500.pdb 142.958 2026-05-19 17:36:24 prot-na_16600.pdb 90.452 2026-05-19 17:36:43 prot-na_16700.pdb 80.294 2026-05-19 17:37:03 prot-na_16800.pdb 70.103 2026-05-19 17:37:23 prot-na_16900.pdb 332.666 2026-05-19 17:37:43 prot-na_17000.pdb 247.041 2026-05-19 17:38:03 prot-na_17100.pdb 227.09 2026-05-19 17:38:23 prot-na_17200.pdb 64.482 2026-05-19 17:38:43 prot-na_17300.pdb 203.298 2026-05-19 17:39:03 prot-na_17400.pdb 123.067 2026-05-19 17:39:23 prot-na_17500.pdb 299.363 2026-05-19 17:39:42 prot-na_17600.pdb 247.886 2026-05-19 17:40:02 prot-na_17700.pdb 169.963 2026-05-19 17:40:22 prot-na_17800.pdb 155.552 2026-05-19 17:40:42 prot-na_17900.pdb 349.474 2026-05-19 17:41:02 prot-na_18000.pdb 198.601 2026-05-19 17:41:22 prot-na_18100.pdb 225.48 2026-05-19 17:41:42 prot-na_18200.pdb 270.384 2026-05-19 17:42:02 prot-na_18300.pdb 58.633 2026-05-19 17:42:22 prot-na_18400.pdb 102.911 2026-05-19 17:42:42 prot-na_18500.pdb 108.274 2026-05-19 17:43:02 prot-na_18600.pdb 235.24 2026-05-19 17:43:22 prot-na_18700.pdb 225.943 2026-05-19 17:43:41 prot-na_18800.pdb 180.855 2026-05-19 17:44:01 prot-na_18900.pdb 268.977 2026-05-19 17:44:21 prot-na_19000.pdb 49.033 2026-05-19 17:44:41 prot-na_19100.pdb 297.344 2026-05-19 17:45:01 prot-na_19200.pdb 110.433 2026-05-19 17:45:20 prot-na_19300.pdb 296.644 2026-05-19 17:45:39 prot-na_19400.pdb 142.301 2026-05-19 17:45:59 prot-na_19500.pdb 113.421 2026-05-19 17:46:18 prot-na_19600.pdb 173.983 2026-05-19 17:46:37 prot-na_19700.pdb 168.158 2026-05-19 17:46:57 prot-na_19800.pdb 154.181 2026-05-19 17:47:16 prot-na_19900.pdb 237.407 2026-05-19 17:47:36 prot-na_20000.pdb 446.278 2026-05-19 17:47:36 DFIRE starts 2026-05-19 17:47:36 prot-na_1000.pdb -44.775803 2026-05-19 17:48:07 prot-na_94.pdb -42.792473 2026-05-19 17:48:38 prot-na_194.pdb -34.152367 2026-05-19 17:49:09 prot-na_294.pdb -57.321329 2026-05-19 17:49:41 prot-na_394.pdb -44.530057 2026-05-19 17:50:13 prot-na_494.pdb -41.224840 2026-05-19 17:50:44 prot-na_594.pdb -35.813892 2026-05-19 17:51:16 prot-na_694.pdb -27.736200 2026-05-19 17:51:48 prot-na_794.pdb -42.991642 2026-05-19 17:52:19 prot-na_894.pdb -31.695902 2026-05-19 17:52:50 prot-na_994.pdb -41.068273 2026-05-19 17:53:22 prot-na_1100.pdb -29.466025 2026-05-19 17:53:54 prot-na_1200.pdb -55.933346 2026-05-19 17:54:25 prot-na_1300.pdb -33.037153 2026-05-19 17:54:56 prot-na_1400.pdb -19.635522 2026-05-19 17:55:27 prot-na_1500.pdb -44.879074 2026-05-19 17:55:59 prot-na_1600.pdb -40.681320 2026-05-19 17:56:30 prot-na_1700.pdb -31.599454 2026-05-19 17:57:01 prot-na_1800.pdb -43.635429 2026-05-19 17:57:32 prot-na_1900.pdb -46.268613 2026-05-19 17:58:04 prot-na_2000.pdb -47.839373 2026-05-19 17:58:36 prot-na_2100.pdb -34.424886 2026-05-19 17:59:07 prot-na_2200.pdb -35.292382 2026-05-19 17:59:39 prot-na_2300.pdb -46.892334 2026-05-19 18:00:10 prot-na_2400.pdb -45.662163 2026-05-19 18:00:41 prot-na_2500.pdb -48.716578 2026-05-19 18:01:12 prot-na_2600.pdb -39.186305 2026-05-19 18:01:43 prot-na_2700.pdb -47.519271 2026-05-19 18:02:14 prot-na_2800.pdb -30.242628 2026-05-19 18:02:45 prot-na_2900.pdb -55.571556 2026-05-19 18:03:17 prot-na_3000.pdb -40.920072 2026-05-19 18:03:48 prot-na_3100.pdb -31.288451 2026-05-19 18:04:19 prot-na_3200.pdb -31.724412 2026-05-19 18:04:50 prot-na_3300.pdb -32.718251 2026-05-19 18:05:21 prot-na_3400.pdb -36.216214 2026-05-19 18:05:53 prot-na_3500.pdb -33.460014 2026-05-19 18:06:24 prot-na_3600.pdb -23.064594 2026-05-19 18:06:55 prot-na_3700.pdb -39.177248 2026-05-19 18:07:27 prot-na_3800.pdb -54.527525 2026-05-19 18:07:59 prot-na_3900.pdb -37.466239 2026-05-19 18:08:31 prot-na_4000.pdb -35.049153 2026-05-19 18:09:02 prot-na_4100.pdb -43.489073 2026-05-19 18:09:34 prot-na_4200.pdb -27.075249 2026-05-19 18:10:05 prot-na_4300.pdb -42.248087 2026-05-19 18:10:36 prot-na_4400.pdb -48.214083 2026-05-19 18:11:07 prot-na_4500.pdb -46.872863 2026-05-19 18:11:38 prot-na_4600.pdb -41.388134 2026-05-19 18:12:10 prot-na_4700.pdb -31.177481 2026-05-19 18:12:41 prot-na_4800.pdb -38.852104 2026-05-19 18:13:13 prot-na_4900.pdb -39.121771 2026-05-19 18:13:44 prot-na_5000.pdb -45.414391 2026-05-19 18:14:15 prot-na_5100.pdb -31.240080 2026-05-19 18:14:47 prot-na_5200.pdb -28.020453 2026-05-19 18:15:18 prot-na_5300.pdb -36.505543 2026-05-19 18:15:50 prot-na_5400.pdb -33.402273 2026-05-19 18:16:20 prot-na_5500.pdb -39.343845 2026-05-19 18:16:52 prot-na_5600.pdb -32.250360 2026-05-19 18:17:24 prot-na_5700.pdb -32.210036 2026-05-19 18:17:55 prot-na_5800.pdb -34.060039 2026-05-19 18:18:26 prot-na_5900.pdb -25.419094 2026-05-19 18:18:58 prot-na_6000.pdb -35.355614 2026-05-19 18:19:29 prot-na_6100.pdb -32.326978 2026-05-19 18:20:00 prot-na_6200.pdb -40.766571 2026-05-19 18:20:31 prot-na_6300.pdb -53.422714 2026-05-19 18:21:02 prot-na_6400.pdb -48.080671 2026-05-19 18:21:33 prot-na_6500.pdb -39.662504 2026-05-19 18:22:04 prot-na_6600.pdb -27.559825 2026-05-19 18:22:36 prot-na_6700.pdb -44.770949 2026-05-19 18:23:07 prot-na_6800.pdb -45.443194 2026-05-19 18:23:38 prot-na_6900.pdb -39.507734 2026-05-19 18:24:10 prot-na_7000.pdb -35.737161 2026-05-19 18:24:40 prot-na_7100.pdb -19.441038 2026-05-19 18:25:11 prot-na_7200.pdb -18.754256 2026-05-19 18:25:43 prot-na_7300.pdb -50.969706 2026-05-19 18:26:15 prot-na_7400.pdb -31.428709 2026-05-19 18:26:46 prot-na_7500.pdb -38.481500 2026-05-19 18:27:18 prot-na_7600.pdb -54.365519 2026-05-19 18:27:50 prot-na_7700.pdb -52.083154 2026-05-19 18:28:21 prot-na_7800.pdb -41.454731 2026-05-19 18:28:52 prot-na_7900.pdb -31.585570 2026-05-19 18:29:24 prot-na_8000.pdb -42.461170 2026-05-19 18:29:55 prot-na_8100.pdb -29.745496 2026-05-19 18:30:26 prot-na_8200.pdb -42.786215 2026-05-19 18:30:57 prot-na_8300.pdb -50.615357 2026-05-19 18:31:29 prot-na_8400.pdb -34.891257 2026-05-19 18:32:00 prot-na_8500.pdb -43.667445 2026-05-19 18:32:31 prot-na_8600.pdb -28.726318 2026-05-19 18:33:02 prot-na_8700.pdb -43.770817 2026-05-19 18:33:34 prot-na_8800.pdb -34.164074 2026-05-19 18:34:05 prot-na_8900.pdb -33.644055 2026-05-19 18:34:37 prot-na_9000.pdb -37.442798 2026-05-19 18:35:09 prot-na_9100.pdb -41.737970 2026-05-19 18:35:39 prot-na_9200.pdb -27.002523 2026-05-19 18:36:11 prot-na_9300.pdb -28.191589 2026-05-19 18:36:42 prot-na_9400.pdb -18.688545 2026-05-19 18:37:14 prot-na_9500.pdb -52.152639 2026-05-19 18:37:46 prot-na_9600.pdb -46.663965 2026-05-19 18:38:17 prot-na_9700.pdb -33.786761 2026-05-19 18:38:48 prot-na_9800.pdb -34.789738 2026-05-19 18:39:19 prot-na_9900.pdb -27.511191 2026-05-19 18:39:51 prot-na_10000.pdb -33.267180 2026-05-19 18:40:23 prot-na_10100.pdb -27.191568 2026-05-19 18:40:54 prot-na_10200.pdb -41.483032 2026-05-19 18:41:25 prot-na_10300.pdb -33.571817 2026-05-19 18:41:56 prot-na_10400.pdb -37.762402 2026-05-19 18:42:28 prot-na_10500.pdb -30.520639 2026-05-19 18:42:59 prot-na_10600.pdb -29.718307 2026-05-19 18:43:30 prot-na_10700.pdb -41.770915 2026-05-19 18:44:01 prot-na_10800.pdb -28.384547 2026-05-19 18:44:33 prot-na_10900.pdb -40.165346 2026-05-19 18:45:04 prot-na_11000.pdb -44.963506 2026-05-19 18:45:36 prot-na_11100.pdb -47.750090 2026-05-19 18:46:07 prot-na_11200.pdb -38.192079 2026-05-19 18:46:39 prot-na_11300.pdb -30.763710 2026-05-19 18:47:11 prot-na_11400.pdb -45.452761 2026-05-19 18:47:42 prot-na_11500.pdb -17.624654 2026-05-19 18:48:13 prot-na_11600.pdb -35.605926 2026-05-19 18:48:44 prot-na_11700.pdb -48.320704 2026-05-19 18:49:15 prot-na_11800.pdb -30.059335 2026-05-19 18:49:46 prot-na_11900.pdb -38.124808 2026-05-19 18:50:18 prot-na_12000.pdb -44.130561 2026-05-19 18:50:49 prot-na_12100.pdb -43.587068 2026-05-19 18:51:20 prot-na_12200.pdb -37.317857 2026-05-19 18:51:51 prot-na_12300.pdb -39.206950 2026-05-19 18:52:22 prot-na_12400.pdb -28.119360 2026-05-19 18:52:54 prot-na_12500.pdb -30.409656 2026-05-19 18:53:25 prot-na_12600.pdb -23.995174 2026-05-19 18:53:56 prot-na_12700.pdb -46.589223 2026-05-19 18:54:27 prot-na_12800.pdb -37.222268 2026-05-19 18:54:58 prot-na_12900.pdb -37.182670 2026-05-19 18:55:30 prot-na_13000.pdb -34.337382 2026-05-19 18:56:01 prot-na_13100.pdb -30.207487 2026-05-19 18:56:33 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/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_18500.pdb 1.08446634925 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_18600.pdb -0.386601243789 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_18700.pdb 0.205000500331 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_18800.pdb 0.167934651921 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_18900.pdb 0.374907510295 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19000.pdb -1.01666970476 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19100.pdb 0.831290723868 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19200.pdb 0.618036940283 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19300.pdb -0.185677640285 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19400.pdb 1.74380062044 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19500.pdb 0.399864591024 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19600.pdb -0.560700611304 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19700.pdb -0.164272484722 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19800.pdb 0.210090881833 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19900.pdb -0.478617759672 2026-05-19 19:32:14 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_20000.pdb -1.66474871091 2026-05-19 19:32:14 [..]15245028613942) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19994.pdb', 0.756536156203504) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19995.pdb', 0.4472150058637357) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19996.pdb', 0.6873882330681055) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19997.pdb', -0.42403380879890235) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19998.pdb', 0.8760994741640923) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_19999.pdb', -0.38203844574469487) ('/home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_20000.pdb', -1.664748710912591) 11053.67user 951.36system 3:21:45elapsed 99%CPU (0avgtext+0avgdata 194576maxresident)k 12248inputs+7043776outputs (26major+192263655minor)pagefaults 0swaps 2026-05-19 19:32:14 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-05-19 19:32:14 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-05-19 19:32:15 100 best scored structures 2026-05-19 19:32:15 1 prot-na_2052.pdb -3.42588591092 2026-05-19 19:32:15 2 prot-na_618.pdb -3.35863877771 2026-05-19 19:32:15 3 prot-na_224.pdb -3.34824161857 2026-05-19 19:32:15 4 prot-na_15532.pdb -3.20245794593 2026-05-19 19:32:15 5 prot-na_6577.pdb -2.98856063155 2026-05-19 19:32:15 6 prot-na_15641.pdb -2.90596247208 2026-05-19 19:32:15 7 prot-na_2433.pdb -2.89435173063 2026-05-19 19:32:15 8 prot-na_16133.pdb -2.88144831836 2026-05-19 19:32:15 9 prot-na_690.pdb -2.86984810653 2026-05-19 19:32:15 10 prot-na_535.pdb -2.86643773715 2026-05-19 19:32:15 11 prot-na_8716.pdb -2.79085519834 2026-05-19 19:32:15 12 prot-na_7413.pdb -2.76613203704 2026-05-19 19:32:15 13 prot-na_12526.pdb -2.76004350488 2026-05-19 19:32:15 14 prot-na_17506.pdb -2.73372071626 2026-05-19 19:32:15 15 prot-na_10054.pdb -2.72137358567 2026-05-19 19:32:15 16 prot-na_123.pdb -2.65862252084 2026-05-19 19:32:15 17 prot-na_26.pdb -2.64172556316 2026-05-19 19:32:15 18 prot-na_14004.pdb -2.6312153999 2026-05-19 19:32:15 19 prot-na_1652.pdb -2.58382818332 2026-05-19 19:32:15 20 prot-na_6640.pdb -2.57756357846 2026-05-19 19:32:15 21 prot-na_4813.pdb -2.57356042608 2026-05-19 19:32:15 22 prot-na_10909.pdb -2.5731805383 2026-05-19 19:32:15 23 prot-na_857.pdb -2.57089260346 2026-05-19 19:32:15 24 prot-na_16192.pdb -2.55310206885 2026-05-19 19:32:15 25 prot-na_11740.pdb -2.53550745472 2026-05-19 19:32:15 26 prot-na_12713.pdb -2.53339590244 2026-05-19 19:32:15 27 prot-na_3430.pdb -2.51491608738 2026-05-19 19:32:15 28 prot-na_1762.pdb -2.48492223981 2026-05-19 19:32:15 29 prot-na_871.pdb -2.47354828082 2026-05-19 19:32:15 30 prot-na_25.pdb -2.46878598505 2026-05-19 19:32:15 31 prot-na_12198.pdb -2.4582601668 2026-05-19 19:32:15 32 prot-na_3386.pdb -2.45663364618 2026-05-19 19:32:15 33 prot-na_5240.pdb -2.45319388709 2026-05-19 19:32:15 34 prot-na_5947.pdb -2.45126768799 2026-05-19 19:32:15 35 prot-na_19063.pdb -2.44349131834 2026-05-19 19:32:15 36 prot-na_339.pdb -2.41586548658 2026-05-19 19:32:15 37 prot-na_10960.pdb -2.40994857763 2026-05-19 19:32:15 38 prot-na_14075.pdb -2.40623085306 2026-05-19 19:32:15 39 prot-na_8034.pdb -2.39693471335 2026-05-19 19:32:15 40 prot-na_1526.pdb -2.39209282128 2026-05-19 19:32:15 41 prot-na_5419.pdb -2.39043681958 2026-05-19 19:32:15 42 prot-na_14746.pdb -2.38933992661 2026-05-19 19:32:15 43 prot-na_15236.pdb -2.38012880037 2026-05-19 19:32:15 44 prot-na_10215.pdb -2.37901275248 2026-05-19 19:32:15 45 prot-na_2915.pdb -2.37262217495 2026-05-19 19:32:15 46 prot-na_5591.pdb -2.3537668582 2026-05-19 19:32:15 47 prot-na_68.pdb -2.3509628371 2026-05-19 19:32:15 48 prot-na_19164.pdb -2.33646823472 2026-05-19 19:32:15 49 prot-na_8081.pdb -2.33533076797 2026-05-19 19:32:15 50 prot-na_4061.pdb -2.32653301738 2026-05-19 19:32:15 51 prot-na_4860.pdb -2.30607725829 2026-05-19 19:32:15 52 prot-na_9935.pdb -2.28841288255 2026-05-19 19:32:15 53 prot-na_580.pdb -2.28180747695 2026-05-19 19:32:15 54 prot-na_17208.pdb -2.27983016992 2026-05-19 19:32:15 55 prot-na_2451.pdb -2.27577301044 2026-05-19 19:32:15 56 prot-na_19773.pdb -2.27351060688 2026-05-19 19:32:15 57 prot-na_13217.pdb -2.25843857246 2026-05-19 19:32:15 58 prot-na_16181.pdb -2.25750435086 2026-05-19 19:32:15 59 prot-na_19980.pdb -2.25709195524 2026-05-19 19:32:15 60 prot-na_10398.pdb -2.25434907657 2026-05-19 19:32:15 61 prot-na_2482.pdb -2.24804984683 2026-05-19 19:32:15 62 prot-na_13696.pdb -2.24150148916 2026-05-19 19:32:15 63 prot-na_8246.pdb -2.23100917032 2026-05-19 19:32:15 64 prot-na_5340.pdb -2.22509030748 2026-05-19 19:32:15 65 prot-na_8375.pdb -2.22355523702 2026-05-19 19:32:15 66 prot-na_6295.pdb -2.21861801446 2026-05-19 19:32:15 67 prot-na_9661.pdb -2.21372776553 2026-05-19 19:32:15 68 prot-na_9816.pdb -2.20533902853 2026-05-19 19:32:15 69 prot-na_252.pdb -2.20339925671 2026-05-19 19:32:15 70 prot-na_9873.pdb -2.20197434188 2026-05-19 19:32:15 71 prot-na_3212.pdb -2.19664174481 2026-05-19 19:32:15 72 prot-na_1468.pdb -2.19333185033 2026-05-19 19:32:15 73 prot-na_13638.pdb -2.1910977913 2026-05-19 19:32:15 74 prot-na_9202.pdb -2.17988546797 2026-05-19 19:32:15 75 prot-na_6238.pdb -2.17782871578 2026-05-19 19:32:15 76 prot-na_1701.pdb -2.17108948753 2026-05-19 19:32:15 77 prot-na_17921.pdb -2.15929341686 2026-05-19 19:32:15 78 prot-na_16585.pdb -2.14996461206 2026-05-19 19:32:15 79 prot-na_18299.pdb -2.14863080522 2026-05-19 19:32:15 80 prot-na_3619.pdb -2.14803939818 2026-05-19 19:32:15 81 prot-na_8298.pdb -2.14752987204 2026-05-19 19:32:15 82 prot-na_8354.pdb -2.14366585989 2026-05-19 19:32:15 83 prot-na_2257.pdb -2.14335494185 2026-05-19 19:32:15 84 prot-na_5184.pdb -2.13311092687 2026-05-19 19:32:15 85 prot-na_809.pdb -2.13076788027 2026-05-19 19:32:15 86 prot-na_6002.pdb -2.13056080531 2026-05-19 19:32:15 87 prot-na_9831.pdb -2.12471931642 2026-05-19 19:32:15 88 prot-na_2975.pdb -2.12088221219 2026-05-19 19:32:15 89 prot-na_7957.pdb -2.11832150041 2026-05-19 19:32:15 90 prot-na_8710.pdb -2.11805319702 2026-05-19 19:32:15 91 prot-na_5.pdb -2.11686324049 2026-05-19 19:32:15 92 prot-na_272.pdb -2.11617688417 2026-05-19 19:32:15 93 prot-na_18122.pdb -2.1156416837 2026-05-19 19:32:15 94 prot-na_7818.pdb -2.11064202643 2026-05-19 19:32:15 95 prot-na_12641.pdb -2.11034369634 2026-05-19 19:32:15 96 prot-na_987.pdb -2.10283793491 2026-05-19 19:32:15 97 prot-na_13740.pdb -2.09605232105 2026-05-19 19:32:15 98 prot-na_8544.pdb -2.0935080422 2026-05-19 19:32:15 99 prot-na_3243.pdb -2.09343312196 2026-05-19 19:32:15 100 prot-na_5867.pdb -2.0919062761 2026-05-19 19:32:15 Chains: B 2026-05-19 19:32:25 100 best scored structures 2026-05-19 19:32:25 GRAMM analysis selected for further analysis: prot-na_10 2026-05-19 19:32:25 Cluster #1 with 8 structures 2026-05-19 19:32:25 1 prot-na_6577.pdb -2.98856063155 2026-05-19 19:32:25 2 prot-na_10054.pdb -2.72137358567 2026-05-19 19:32:25 3 prot-na_123.pdb -2.65862252084 2026-05-19 19:32:25 4 prot-na_25.pdb -2.46878598505 2026-05-19 19:32:25 5 prot-na_12198.pdb -2.4582601668 2026-05-19 19:32:25 6 prot-na_1526.pdb -2.39209282128 2026-05-19 19:32:25 7 prot-na_9202.pdb -2.17988546797 2026-05-19 19:32:25 8 prot-na_6002.pdb -2.13056080531 2026-05-19 19:32:25 Cluster #2 with 6 structures 2026-05-19 19:32:25 1 prot-na_8716.pdb -2.79085519834 2026-05-19 19:32:25 2 prot-na_1652.pdb -2.58382818332 2026-05-19 19:32:25 3 prot-na_1762.pdb -2.48492223981 2026-05-19 19:32:25 4 prot-na_15236.pdb -2.38012880037 2026-05-19 19:32:25 5 prot-na_1701.pdb -2.17108948753 2026-05-19 19:32:25 6 prot-na_5184.pdb -2.13311092687 2026-05-19 19:32:25 Cluster #3 with 5 structures 2026-05-19 19:32:25 1 prot-na_618.pdb -3.35863877771 2026-05-19 19:32:25 2 prot-na_224.pdb -3.34824161857 2026-05-19 19:32:25 3 prot-na_4813.pdb -2.57356042608 2026-05-19 19:32:25 4 prot-na_5947.pdb -2.45126768799 2026-05-19 19:32:25 5 prot-na_68.pdb -2.3509628371 2026-05-19 19:32:25 Sent to refinement: clusters_found|prot-na_6577.pdb|prot-na_8716.pdb|prot-na_618.pdb 2026-05-19 19:32:25 Sent to refinement: clusters_found|prot-na_6577.pdb|prot-na_8716.pdb|prot-na_618.pdb 2026-05-19 19:32:25 DARS clustering end 2026-05-19 19:32:25 MC (refinement) init 2026-05-19 19:32:25 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/ 2026-05-19 19:32:25 Refinement of #1 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_6577.pdb 2026-05-19 19:32:25 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb 2026-05-19 19:35:11 Refinement of #2 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_8716.pdb 2026-05-19 19:35:11 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb 2026-05-19 19:37:57 Refinement of #3 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_618.pdb 2026-05-19 19:37:58 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb 2026-05-19 19:40:55 start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DG1 in the chain B has not P atom Missed atom CG in the LYS 94 Missed atom CD in the LYS 94 Missed atom CE in the LYS 94 Missed atom NZ in the LYS 94 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom OG in the SER 99 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the LYS 136 Missed atom CD in the LYS 136 Missed atom CE in the LYS 136 Missed atom NZ in the LYS 136 Missed atom CG in the LYS 137 Missed atom CD in the LYS 137 Missed atom CE in the LYS 137 Missed atom NZ in the LYS 137 Missed atom CG in the GLU 145 Missed atom CD in the GLU 145 Missed atom OE1 in the GLU 145 Missed atom OE2 in the GLU 145 Missed atom CG in the ARG 174 Missed atom CD in the ARG 174 Missed atom NE in the ARG 174 Missed atom CZ in the ARG 174 Missed atom NH1 in the ARG 174 Missed atom NH2 in the ARG 174 Missed atom CG in the ARG 188 Missed atom CD in the ARG 188 Missed atom NE in the ARG 188 Missed atom CZ in the ARG 188 Missed atom NH1 in the ARG 188 Missed atom NH2 in the ARG 188 Missed atom CG in the GLN 190 Missed atom CD in the GLN 190 Missed atom OE1 in the GLN 190 Missed atom NE2 in the GLN 190 Missed atom CG in the LYS 191 Missed atom CD in the LYS 191 Missed atom CE in the LYS 191 Missed atom NZ in the LYS 191 0 - 3070.37 -554138.38 -122791.25 680000.00 1 R -141857.95 -543490.23 -118367.73 520000.00 T= 15000.0 K progress 0.1 2 T -152603.52 -556662.26 -115941.25 520000.00 T= 14985.295 K progress 0.2 3 R 30263.68 -538289.04 -111447.28 680000.00 T= 14970.59 K progress 0.3 4 T 39985.14 -515117.69 -124897.17 680000.00 T= 14941.18 K progress 0.4 5 T -138242.60 -523453.54 -94789.06 480000.00 T= 14926.475 K progress 0.5 6 T -381394.73 -503432.27 -117962.47 240000.00 T= 14897.065 K progress 0.6 7 R -381394.73 -503432.27 -117962.47 240000.00 T= 14882.36 K progress 0.7 8 T -547330.93 -581148.35 -126182.58 160000.00 T= 14867.655 K progress 0.8 9 T -509642.29 -504989.94 -124652.35 120000.00 T= 14823.54 K progress 0.9 10 T -517047.21 -546866.47 -130180.73 160000.00 T= 14794.13 K progress 1.0 11 R -513516.60 -548016.10 -125500.50 160000.00 T= 14764.72 K progress 1.1 12 R -528594.72 -556128.64 -132466.08 160000.00 T= 14750.015 K progress 1.2 13 T -591675.36 -509741.67 -121933.68 40000.00 T= 14720.605 K progress 1.3 14 R -633269.12 -544797.03 -128472.10 40000.00 T= 14647.08 K progress 1.4 15 R -594885.19 -547801.59 -127083.59 80000.00 T= 14632.375 K progress 1.5 16 R -618228.95 -531840.88 -126388.08 40000.00 T= 14617.67 K progress 1.6 17 R -593137.58 -509801.31 -123336.28 40000.00 T= 14588.26 K progress 1.7 18 T -570463.77 -483103.83 -127359.93 40000.00 T= 14529.44 K progress 1.8 19 T -503413.17 -434467.11 -108946.06 40000.00 T= 14514.735 K progress 1.9 20 T -552056.12 -466949.76 -125106.36 40000.00 T= 14500.03 K progress 2.0 21 T -528742.46 -558395.27 -130347.20 160000.00 T= 14485.325 K progress 2.1 22 R -557723.00 -580528.84 -137194.16 160000.00 T= 14470.62 K progress 2.2 23 T -525562.36 -489849.99 -115712.37 80000.00 T= 14426.505 K progress 2.3 24 T -572844.40 -529460.85 -123383.55 80000.00 T= 14411.8 K progress 2.4 25 R -646719.09 -558388.68 -128330.42 40000.00 T= 14397.095 K progress 2.5 26 R -552711.75 -514299.09 -118412.66 80000.00 T= 14294.16 K progress 2.6 27 R -576530.25 -533196.59 -123333.65 80000.00 T= 14250.045 K progress 2.7 28 R -577179.57 -526826.28 -130353.29 80000.00 T= 14235.34 K progress 2.8 29 R -592681.00 -539091.35 -133589.65 80000.00 T= 14220.635 K progress 2.9 30 R -606157.58 -553265.55 -132892.03 80000.00 T= 14132.405 K progress 3.0 31 R -537475.97 -528841.64 -128634.33 120000.00 T= 14117.7 K progress 3.1 32 R -435932.22 -579399.35 -136532.87 280000.00 T= 14102.995 K progress 3.2 33 R -436337.04 -579804.17 -136532.87 280000.00 T= 14088.29 K progress 3.3 34 T -432026.24 -566793.94 -145232.29 280000.00 T= 14044.175 K progress 3.4 35 T -260140.13 -519603.69 -140536.43 400000.00 T= 14029.47 K progress 3.5 36 R -372708.67 -521250.49 -131458.19 280000.00 T= 14014.765 K progress 3.6 37 T -381397.96 -463104.41 -118293.55 200000.00 T= 13970.65 K progress 3.7 38 R -373417.32 -455243.19 -118174.13 200000.00 T= 13955.945 K progress 3.8 39 R -384322.69 -466353.42 -117969.27 200000.00 T= 13941.24 K progress 3.9 40 R -423596.43 -463784.60 -119811.83 160000.00 T= 13911.83 K progress 4.0 41 R -317152.29 -437315.64 -119836.64 240000.00 T= 13867.715 K progress 4.1 42 T -179870.17 -457492.18 -122377.99 400000.00 T= 13838.305 K progress 4.2 43 T -376953.79 -459816.28 -117137.51 200000.00 T= 13823.6 K progress 4.3 44 T -348656.81 -463389.66 -125267.14 240000.00 T= 13794.19 K progress 4.4 45 T -382642.80 -486130.56 -136512.24 240000.00 T= 13779.485 K progress 4.5 46 R -569743.74 -549410.17 -140333.57 120000.00 T= 13764.78 K progress 4.6 47 R -550437.13 -534579.52 -135857.61 120000.00 T= 13720.665 K progress 4.7 48 R -568723.99 -526581.20 -122142.79 80000.00 T= 13705.96 K progress 4.8 49 R -572296.80 -530022.87 -122273.92 80000.00 T= 13691.255 K progress 4.9 50 R -437300.37 -494014.38 -143286.00 200000.00 T= 13676.55 K progress 5.0 51 T -482406.64 -495849.31 -146557.32 160000.00 T= 13647.14 K progress 5.1 52 T -487020.89 -453106.89 -113914.00 80000.00 T= 13632.435 K progress 5.2 53 R -501351.53 -461491.96 -119859.57 80000.00 T= 13617.73 K progress 5.3 54 T -558170.37 -496080.96 -142089.41 80000.00 T= 13588.32 K progress 5.4 55 R -560381.06 -498043.96 -142337.10 80000.00 T= 13573.615 K progress 5.5 56 R -565047.70 -482450.21 -122597.48 40000.00 T= 13514.795 K progress 5.6 57 R -558170.37 -496080.96 -142089.41 80000.00 T= 13500.09 K progress 5.7 58 R -558755.96 -495182.42 -143573.54 80000.00 T= 13470.68 K progress 5.8 59 R -555108.15 -472373.17 -122734.98 40000.00 T= 13411.86 K progress 5.9 60 R -564806.31 -501232.77 -143573.54 80000.00 T= 13397.155 K progress 6.0 61 R -508244.60 -483279.90 -144964.70 120000.00 T= 13382.45 K progress 6.1 62 R -557203.52 -496344.17 -140859.35 80000.00 T= 13338.335 K progress 6.2 63 T -538788.68 -509815.39 -148973.29 120000.00 T= 13323.63 K progress 6.3 64 T -476000.47 -436603.55 -119396.92 80000.00 T= 13308.925 K progress 6.4 65 T -423006.21 -455199.72 -127806.49 160000.00 T= 13294.22 K progress 6.5 66 R -460173.83 -480575.45 -139598.39 160000.00 T= 13279.515 K progress 6.6 67 T -463461.17 -453781.17 -129679.99 120000.00 T= 13264.81 K progress 6.7 68 R -403283.43 -436377.70 -126905.73 160000.00 T= 13250.105 K progress 6.8 69 R -471025.16 -462814.14 -128211.02 120000.00 T= 13235.4 K progress 6.9 70 R -448344.08 -439900.53 -128443.55 120000.00 T= 13205.99 K progress 7.0 71 T -539257.48 -481650.57 -137606.91 80000.00 T= 13191.285 K progress 7.1 72 R -483580.67 -467018.71 -136561.96 120000.00 T= 13176.58 K progress 7.2 73 T -401320.66 -381406.81 -99913.85 80000.00 T= 13132.465 K progress 7.3 74 T -124258.34 -325666.59 -78591.75 280000.00 T= 13117.76 K progress 7.4 75 R -125611.11 -323965.99 -81645.12 280000.00 T= 13103.055 K progress 7.5 76 T -281639.42 -325969.85 -75669.58 120000.00 T= 13088.35 K progress 7.6 77 R -258957.99 -295879.33 -83078.66 120000.00 T= 13073.645 K progress 7.7 78 R -302480.40 -305830.46 -76649.94 80000.00 T= 13044.235 K progress 7.8 79 R -306842.06 -307057.52 -79784.53 80000.00 T= 13029.53 K progress 7.9 80 T -344748.45 -303304.69 -81443.76 40000.00 T= 13014.825 K progress 8.0 81 R -335177.09 -296895.07 -78282.01 40000.00 T= 12985.415 K progress 8.1 82 R -365149.37 -316364.14 -88785.24 40000.00 T= 12956.005 K progress 8.2 83 T -250930.10 -270921.94 -60008.16 80000.00 T= 12926.595 K progress 8.3 84 T -194472.82 -256349.90 -58122.91 120000.00 T= 12897.185 K progress 8.4 85 T -246633.15 -265498.50 -61134.65 80000.00 T= 12882.48 K progress 8.5 86 T -283046.71 -282799.36 -80247.35 80000.00 T= 12853.07 K progress 8.6 87 R -297624.73 -293928.98 -83695.74 80000.00 T= 12838.365 K progress 8.7 88 R -280388.96 -308554.57 -91834.39 120000.00 T= 12823.66 K progress 8.8 89 R -385859.57 -356168.37 -109691.21 80000.00 T= 12808.955 K progress 8.9 90 R -190746.79 -354324.68 -116422.12 280000.00 T= 12794.25 K progress 9.0 91 R -350118.56 -352365.44 -117753.12 120000.00 T= 12779.545 K progress 9.1 92 T -304840.61 -322813.81 -102026.80 120000.00 T= 12764.84 K progress 9.2 93 R -316146.97 -308449.78 -87697.18 80000.00 T= 12750.135 K progress 9.3 94 R -387557.58 -387782.51 -119775.07 120000.00 T= 12735.43 K progress 9.4 95 R -389760.91 -359675.51 -110085.40 80000.00 T= 12720.725 K progress 9.5 96 T -432963.82 -391447.16 -121516.66 80000.00 T= 12706.02 K progress 9.6 97 R -437975.03 -393237.45 -124737.58 80000.00 T= 12691.315 K progress 9.7 98 R -426588.41 -387313.17 -119275.24 80000.00 T= 12676.61 K progress 9.8 99 R -425637.07 -386417.36 -119219.70 80000.00 T= 12661.905 K progress 9.9 100 R -422758.91 -382799.20 -119959.71 80000.00 T= 12603.085 K progress 10.0 101 R -426363.34 -385425.35 -120937.99 80000.00 T= 12588.38 K progress 10.1 102 T -125744.60 -332647.85 -113096.75 320000.00 T= 12573.675 K progress 10.2 103 R -129607.51 -335096.87 -114510.64 320000.00 T= 12558.97 K progress 10.3 104 R -388695.51 -379566.44 -129129.06 120000.00 T= 12544.265 K progress 10.4 105 R -388695.51 -379566.44 -129129.06 120000.00 T= 12441.33 K progress 10.5 106 R -292822.57 -349729.03 -103093.55 160000.00 T= 12382.51 K progress 10.6 107 R -317895.40 -363944.95 -113950.45 160000.00 T= 12367.805 K progress 10.7 108 T -238989.35 -380670.57 -98318.78 240000.00 T= 12353.1 K progress 10.8 109 R -281085.67 -375060.32 -106025.36 200000.00 T= 12323.69 K progress 10.9 110 T -318919.51 -437255.01 -121664.49 240000.00 T= 12308.985 K progress 11.0 111 T -325117.77 -447272.35 -117845.42 240000.00 T= 12294.28 K progress 11.1 112 T -322672.18 -512552.21 -130119.97 320000.00 T= 12264.87 K progress 11.2 113 T -387962.24 -524567.57 -143394.67 280000.00 T= 12250.165 K progress 11.3 114 T -506179.56 -525537.96 -140641.60 160000.00 T= 12235.46 K progress 11.4 115 T -490192.92 -513360.53 -136832.38 160000.00 T= 12191.345 K progress 11.5 116 R -493256.46 -515323.52 -137932.94 160000.00 T= 12147.23 K progress 11.6 117 T -510501.28 -528839.73 -141661.55 160000.00 T= 12117.82 K progress 11.7 118 R -505998.77 -524337.22 -141661.55 160000.00 T= 12073.705 K progress 11.8 119 T -542207.85 -543756.33 -158451.52 160000.00 T= 12059.0 K progress 11.9 120 R -405429.76 -539635.68 -145794.08 280000.00 T= 12000.18 K progress 12.0 121 R -549408.23 -553203.41 -156204.83 160000.00 T= 11985.475 K progress 12.1 122 R -388517.15 -556947.90 -151569.25 320000.00 T= 11956.065 K progress 12.2 123 T -315063.81 -535507.80 -139556.01 360000.00 T= 11941.36 K progress 12.3 124 R -308388.97 -473892.27 -114496.70 280000.00 T= 11911.95 K progress 12.4 125 T -243883.90 -477604.99 -126278.90 360000.00 T= 11882.54 K progress 12.5 126 R -277045.80 -463160.13 -133885.66 320000.00 T= 11867.835 K progress 12.6 127 R -216872.27 -454387.78 -122484.49 360000.00 T= 11853.13 K progress 12.7 128 R -208000.25 -444634.70 -123365.55 360000.00 T= 11838.425 K progress 12.8 129 T -193824.84 -474960.65 -118864.19 400000.00 T= 11823.72 K progress 12.9 130 T -293762.29 -417959.01 -115803.28 240000.00 T= 11809.015 K progress 13.0 131 R -307147.56 -430122.27 -117025.29 240000.00 T= 11720.785 K progress 13.1 132 R -308575.86 -428614.05 -119961.81 240000.00 T= 11676.67 K progress 13.2 133 R -311043.07 -432196.36 -118846.71 240000.00 T= 11632.555 K progress 13.3 134 R -85135.06 -415539.46 -109595.60 440000.00 T= 11603.145 K progress 13.4 135 T -145989.85 -391876.46 -114113.39 360000.00 T= 11573.735 K progress 13.5 136 T -109101.47 -361638.14 -107463.33 360000.00 T= 11544.325 K progress 13.6 137 R -135837.17 -363019.62 -92817.54 320000.00 T= 11529.62 K progress 13.7 138 T -105041.27 -322694.74 -102346.53 320000.00 T= 11514.915 K progress 13.8 139 T -86296.13 -284530.97 -81765.16 280000.00 T= 11500.21 K progress 13.9 140 R -93137.24 -288112.82 -85024.42 280000.00 T= 11485.505 K progress 14.0 141 R -80616.31 -280065.64 -80550.66 280000.00 T= 11470.8 K progress 14.1 142 R -118169.91 -307066.98 -91102.93 280000.00 T= 11456.095 K progress 14.2 143 R -83825.03 -283274.37 -80550.66 280000.00 T= 11441.39 K progress 14.3 144 T -345666.26 -318986.63 -106679.63 80000.00 T= 11426.685 K progress 14.4 145 T -377381.74 -371943.85 -125437.89 120000.00 T= 11411.98 K progress 14.5 146 R -372366.66 -368065.09 -124301.57 120000.00 T= 11397.275 K progress 14.6 147 R -423851.11 -387070.53 -116780.58 80000.00 T= 11382.57 K progress 14.7 148 R -428304.53 -389079.02 -119225.51 80000.00 T= 11367.865 K progress 14.8 149 T -393837.58 -361197.91 -112639.67 80000.00 T= 11353.16 K progress 14.9 150 R -274912.84 -365207.14 -109705.71 200000.00 T= 11338.455 K progress 15.0 151 T -238401.53 -310765.16 -87636.37 160000.00 T= 11323.75 K progress 15.1 152 T -463302.15 -444586.91 -138715.23 120000.00 T= 11309.045 K progress 15.2 153 T -368328.92 -375970.23 -112358.69 120000.00 T= 11294.34 K progress 15.3 154 T -370825.01 -376881.86 -113943.15 120000.00 T= 11279.635 K progress 15.4 155 T -395202.93 -538590.93 -136612.00 280000.00 T= 11220.815 K progress 15.5 156 R -575641.76 -556351.00 -139290.76 120000.00 T= 11191.405 K progress 15.6 157 T -534351.48 -589286.02 -145065.46 200000.00 T= 11176.7 K progress 15.7 158 T -478255.60 -579566.57 -138689.02 240000.00 T= 11147.29 K progress 15.8 159 R -593010.85 -612625.24 -140385.62 160000.00 T= 11103.175 K progress 15.9 160 R -489718.20 -589973.27 -139744.92 240000.00 T= 11044.355 K progress 16.0 161 R -453394.17 -560360.56 -133033.61 240000.00 T= 11014.945 K progress 16.1 162 R -587995.06 -609144.10 -138850.95 160000.00 T= 11000.24 K progress 16.2 163 R -514560.65 -576851.05 -137709.60 200000.00 T= 10985.535 K progress 16.3 164 R -545624.26 -596243.20 -149381.06 200000.00 T= 10970.83 K progress 16.4 165 T -461277.23 -529580.60 -131696.63 200000.00 T= 10956.125 K progress 16.5 166 R -504512.26 -528932.92 -135579.34 160000.00 T= 10941.42 K progress 16.6 167 T -466958.15 -454536.25 -132421.90 120000.00 T= 10912.01 K progress 16.7 168 T -481516.39 -482241.64 -119274.75 120000.00 T= 10882.6 K progress 16.8 169 R -478062.86 -480652.75 -117410.11 120000.00 T= 10867.895 K progress 16.9 170 R -555051.33 -511838.03 -123213.30 80000.00 T= 10853.19 K progress 17.0 171 R -555051.33 -511838.03 -123213.30 80000.00 T= 10838.485 K progress 17.1 172 T -497741.73 -488385.45 -129356.28 120000.00 T= 10823.78 K progress 17.2 173 R -516809.85 -473779.96 -123029.89 80000.00 T= 10764.96 K progress 17.3 174 R -485166.76 -476397.02 -128769.74 120000.00 T= 10750.255 K progress 17.4 175 R -554060.33 -505438.17 -128622.16 80000.00 T= 10706.14 K progress 17.5 176 T -632534.03 -578046.43 -134487.60 80000.00 T= 10691.435 K progress 17.6 177 T -484119.66 -474936.54 -129183.12 120000.00 T= 10632.615 K progress 17.7 178 T -362152.44 -445980.23 -116172.21 200000.00 T= 10617.91 K progress 17.8 179 R -356475.73 -441274.40 -115201.33 200000.00 T= 10603.205 K progress 17.9 180 T -327811.59 -381180.85 -106630.74 160000.00 T= 10588.5 K progress 18.0 181 R -336657.31 -391007.69 -105649.61 160000.00 T= 10573.795 K progress 18.1 182 T -342451.67 -385853.87 -116597.79 160000.00 T= 10559.09 K progress 18.2 183 R -342451.67 -385853.87 -116597.79 160000.00 T= 10500.27 K progress 18.3 184 R -400198.83 -405011.54 -115187.30 120000.00 T= 10485.565 K progress 18.4 185 R -475257.96 -433962.40 -121295.57 80000.00 T= 10470.86 K progress 18.5 186 R -463990.84 -422397.43 -121593.42 80000.00 T= 10456.155 K progress 18.6 187 T -377095.85 -394951.02 -102144.83 120000.00 T= 10412.04 K progress 18.7 188 R -363712.07 -385665.55 -98046.52 120000.00 T= 10397.335 K progress 18.8 189 R -387880.50 -404344.35 -103536.16 120000.00 T= 10382.63 K progress 18.9 190 T -402001.52 -410045.55 -111955.98 120000.00 T= 10367.925 K progress 19.0 191 T -431518.52 -487213.02 -144305.50 200000.00 T= 10353.22 K progress 19.1 192 R -432256.46 -488156.73 -144099.73 200000.00 T= 10323.81 K progress 19.2 193 R -168838.95 -443801.71 -125037.24 400000.00 T= 10309.105 K progress 19.3 194 R -40873.65 -470365.05 -130508.60 560000.00 T= 10294.4 K progress 19.4 195 R -37556.50 -467524.54 -130031.96 560000.00 T= 10279.695 K progress 19.5 196 T -205517.68 -510840.08 -134677.59 440000.00 T= 10264.99 K progress 19.6 197 T -434415.94 -500712.66 -133703.27 200000.00 T= 10250.285 K progress 19.7 198 T -204085.37 -477364.52 -126720.84 400000.00 T= 10235.58 K progress 19.8 199 T -141648.22 -551529.97 -150118.25 560000.00 T= 10220.875 K progress 19.9 200 R -130351.36 -544699.77 -145651.59 560000.00 T= 10191.465 K progress 20.0 Long traj 201 R -117500.29 -475868.06 -121632.23 480000.00 T= 10176.76 K progress 20.1 202 R -131641.77 -549163.75 -142478.02 560000.00 T= 10117.94 K progress 20.2 203 R -220458.27 -528416.55 -132041.72 440000.00 T= 10044.415 K progress 20.3 204 T -216767.12 -529738.55 -127028.57 440000.00 T= 10029.71 K progress 20.4 205 T -511401.58 -605814.08 -145587.51 240000.00 T= 9985.595 K progress 20.5 206 R -498737.63 -597445.63 -141292.00 240000.00 T= 9926.775 K progress 20.6 207 R -489674.49 -586159.56 -143514.92 240000.00 T= 9912.07 K progress 20.7 208 R -564890.52 -625266.50 -139624.03 200000.00 T= 9897.365 K progress 20.8 209 R -572031.90 -632407.87 -139624.03 200000.00 T= 9882.66 K progress 20.9 210 T -524014.86 -671492.11 -172522.75 320000.00 T= 9867.955 K progress 21.0 211 R -531734.25 -679211.51 -172522.75 320000.00 T= 9853.25 K progress 21.1 212 T -483422.52 -634650.02 -168772.50 320000.00 T= 9823.84 K progress 21.2 213 T -552136.60 -607037.29 -145099.31 200000.00 T= 9809.135 K progress 21.3 214 R -554086.63 -607259.04 -146827.59 200000.00 T= 9706.2 K progress 21.4 215 R -556520.80 -611826.56 -144694.24 200000.00 T= 9691.495 K progress 21.5 216 R -564388.36 -617718.89 -146669.47 200000.00 T= 9632.675 K progress 21.6 217 R -553617.14 -613781.32 -139835.82 200000.00 T= 9573.855 K progress 21.7 218 R -547868.20 -607968.38 -139899.81 200000.00 T= 9544.445 K progress 21.8 219 T -510581.24 -604625.82 -145955.42 240000.00 T= 9529.74 K progress 21.9 220 T -303986.40 -609465.76 -134520.65 440000.00 T= 9500.33 K progress 22.0 221 T -283802.80 -586946.63 -136856.17 440000.00 T= 9485.625 K progress 22.1 222 R -302207.89 -555803.59 -146404.30 400000.00 T= 9470.92 K progress 22.2 223 R -390821.45 -594082.30 -156739.15 360000.00 T= 9456.215 K progress 22.3 224 R -432423.40 -584632.35 -127791.05 280000.00 T= 9426.805 K progress 22.4 225 T -488963.04 -589166.43 -139796.61 240000.00 T= 9397.395 K progress 22.5 226 T -289509.81 -583684.66 -145825.15 440000.00 T= 9382.69 K progress 22.6 227 R -291598.15 -585773.01 -145825.15 440000.00 T= 9353.28 K progress 22.7 228 R -377786.32 -628608.05 -149178.28 400000.00 T= 9338.575 K progress 22.8 229 T -326835.07 -577026.34 -149808.73 400000.00 T= 9279.755 K progress 22.9 230 R -336026.46 -583360.70 -152665.75 400000.00 T= 9265.05 K progress 23.0 231 R -125792.17 -589235.08 -136557.10 600000.00 T= 9250.345 K progress 23.1 232 R -113093.74 -581419.93 -131673.82 600000.00 T= 9235.64 K progress 23.2 233 R -117826.82 -577882.84 -139943.98 600000.00 T= 9220.935 K progress 23.3 234 T -385349.98 -556109.87 -149240.11 320000.00 T= 9206.23 K progress 23.4 235 R -374417.20 -540858.55 -113558.65 280000.00 T= 9147.41 K progress 23.5 236 R -385163.92 -514436.63 -110727.30 240000.00 T= 9088.59 K progress 23.6 237 T -448129.44 -488859.83 -119269.61 160000.00 T= 9073.885 K progress 23.7 238 T -471277.48 -526600.60 -144676.87 200000.00 T= 9059.18 K progress 23.8 239 R -558553.21 -541050.19 -137503.02 120000.00 T= 9044.475 K progress 23.9 240 T -514562.01 -577183.58 -137378.43 200000.00 T= 8926.835 K progress 24.0 241 R -472145.22 -553164.59 -118980.63 200000.00 T= 8882.72 K progress 24.1 242 R -445103.10 -526392.60 -118710.50 200000.00 T= 8838.605 K progress 24.2 243 R -447270.41 -523012.63 -124257.79 200000.00 T= 8809.195 K progress 24.3 244 R -429267.77 -542126.19 -127141.59 240000.00 T= 8779.785 K progress 24.4 245 R -463564.46 -563723.99 -139840.47 240000.00 T= 8765.08 K progress 24.5 246 T -498662.34 -489927.07 -128735.27 120000.00 T= 8750.375 K progress 24.6 247 R -520954.32 -507010.34 -133943.98 120000.00 T= 8706.26 K progress 24.7 248 R -453481.18 -455331.30 -118149.87 120000.00 T= 8632.735 K progress 24.8 249 R -458594.46 -458050.28 -120544.17 120000.00 T= 8618.03 K progress 24.9 250 R -361540.65 -409881.08 -111659.56 160000.00 T= 8603.325 K progress 25.0 251 R -367443.58 -415669.17 -111774.41 160000.00 T= 8588.62 K progress 25.1 252 T -356925.80 -441056.37 -115869.43 200000.00 T= 8559.21 K progress 25.2 253 T -399720.08 -446937.77 -112782.31 160000.00 T= 8515.095 K progress 25.3 254 R -539451.00 -493614.86 -125836.14 80000.00 T= 8500.39 K progress 25.4 255 R -567621.94 -520454.11 -127167.83 80000.00 T= 8485.685 K progress 25.5 256 R -542933.95 -489983.78 -132950.18 80000.00 T= 8426.865 K progress 25.6 257 T -335271.08 -486065.93 -129205.16 280000.00 T= 8353.34 K progress 25.7 258 T -347145.75 -490189.32 -136956.43 280000.00 T= 8323.93 K progress 25.8 259 R -340238.37 -489007.93 -131230.44 280000.00 T= 8309.225 K progress 25.9 260 R -355137.45 -520329.87 -154807.58 320000.00 T= 8294.52 K progress 26.0 261 T -445870.95 -451490.99 -114379.97 120000.00 T= 8250.405 K progress 26.1 262 R -427122.60 -441652.40 -105470.20 120000.00 T= 8206.29 K progress 26.2 263 R -452789.44 -462669.10 -110120.34 120000.00 T= 8191.585 K progress 26.3 264 R -425013.38 -457589.13 -127424.24 160000.00 T= 8176.88 K progress 26.4 265 R -424490.27 -439020.07 -105470.20 120000.00 T= 8162.175 K progress 26.5 266 R -389818.53 -411713.08 -98105.45 120000.00 T= 8147.47 K progress 26.6 267 R -379182.63 -406774.14 -92408.49 120000.00 T= 8132.765 K progress 26.7 268 R -381600.32 -409191.83 -92408.49 120000.00 T= 8103.355 K progress 26.8 269 R -440368.89 -421626.71 -98742.18 80000.00 T= 8088.65 K progress 26.9 270 T -429038.07 -400466.85 -108571.22 80000.00 T= 8015.125 K progress 27.0 271 R -415346.94 -390109.50 -105237.44 80000.00 T= 7985.715 K progress 27.1 272 T -432377.53 -411910.38 -100467.14 80000.00 T= 7956.305 K progress 27.2 273 T -559045.10 -511714.97 -127330.12 80000.00 T= 7926.895 K progress 27.3 274 T -561757.75 -474519.92 -127237.83 40000.00 T= 7897.485 K progress 27.4 275 T -505080.11 -516588.35 -148491.76 160000.00 T= 7868.075 K progress 27.5 276 T -496531.26 -543281.56 -153249.70 200000.00 T= 7853.37 K progress 27.6 277 R -435500.79 -517339.21 -158161.57 240000.00 T= 7809.255 K progress 27.7 278 T -574053.94 -591647.22 -142406.72 160000.00 T= 7794.55 K progress 27.8 279 R -576872.47 -589590.84 -147281.63 160000.00 T= 7779.845 K progress 27.9 280 R -583638.92 -593622.36 -150016.56 160000.00 T= 7706.32 K progress 28.0 281 R -579556.77 -595652.67 -143904.10 160000.00 T= 7691.615 K progress 28.1 282 T -608115.61 -626442.29 -141673.32 160000.00 T= 7662.205 K progress 28.2 283 T -552176.32 -614337.11 -137839.22 200000.00 T= 7632.795 K progress 28.3 284 R -567949.42 -603232.11 -124717.31 160000.00 T= 7618.09 K progress 28.4 285 T -561068.84 -597577.20 -123491.64 160000.00 T= 7603.385 K progress 28.5 286 R -479410.31 -587765.55 -131644.76 240000.00 T= 7588.68 K progress 28.6 287 R -454972.95 -554379.06 -140593.89 240000.00 T= 7559.27 K progress 28.7 288 T -494759.26 -560903.80 -133855.47 200000.00 T= 7544.565 K progress 28.8 289 R -549162.40 -576267.54 -132894.87 160000.00 T= 7529.86 K progress 28.9 290 R -502381.41 -564116.02 -138265.39 200000.00 T= 7515.155 K progress 29.0 291 R -510418.52 -576467.48 -133951.04 200000.00 T= 7485.745 K progress 29.1 292 R -529643.15 -562432.74 -127210.40 160000.00 T= 7456.335 K progress 29.2 293 R -538096.73 -569659.34 -128437.40 160000.00 T= 7412.22 K progress 29.3 294 R -537331.22 -566323.27 -131007.95 160000.00 T= 7382.81 K progress 29.4 295 T -510827.25 -553972.54 -116854.71 160000.00 T= 7368.105 K progress 29.5 296 T -596654.35 -590423.74 -126230.61 120000.00 T= 7353.4 K progress 29.6 297 R -627467.89 -615546.60 -131921.29 120000.00 T= 7338.695 K progress 29.7 298 R -543402.76 -565528.09 -137874.67 160000.00 T= 7323.99 K progress 29.8 299 R -611241.67 -599368.02 -131873.65 120000.00 T= 7221.055 K progress 29.9 300 R -625303.47 -604974.11 -140329.36 120000.00 T= 7176.94 K progress 30.0 301 R -627225.86 -606896.50 -140329.36 120000.00 T= 7147.53 K progress 30.1 302 R -626327.33 -605997.97 -140329.36 120000.00 T= 7088.71 K progress 30.2 303 R -638531.92 -616815.46 -141716.46 120000.00 T= 7029.89 K progress 30.3 304 R -641721.56 -619022.58 -142698.97 120000.00 T= 6985.775 K progress 30.4 305 R -639918.67 -625751.50 -134167.17 120000.00 T= 6971.07 K progress 30.5 306 R -646432.19 -630865.63 -135566.56 120000.00 T= 6956.365 K progress 30.6 307 R -644813.01 -630645.84 -134167.17 120000.00 T= 6941.66 K progress 30.7 308 T -655496.45 -635102.00 -140394.45 120000.00 T= 6926.955 K progress 30.8 309 T -580528.06 -607025.86 -133502.21 160000.00 T= 6912.25 K progress 30.9 310 T -659643.47 -649559.54 -130083.93 120000.00 T= 6897.545 K progress 31.0 311 R -664172.78 -652262.68 -131910.11 120000.00 T= 6824.02 K progress 31.1 312 R -615945.80 -636626.46 -139319.33 160000.00 T= 6750.495 K progress 31.2 313 R -623278.43 -617933.86 -125344.57 120000.00 T= 6691.675 K progress 31.3 314 R -633551.57 -626807.60 -126743.97 120000.00 T= 6676.97 K progress 31.4 315 R -517275.32 -555992.18 -121283.13 160000.00 T= 6647.56 K progress 31.5 316 R -587284.16 -625034.57 -122249.59 160000.00 T= 6632.855 K progress 31.6 317 R -644320.01 -631647.59 -132672.42 120000.00 T= 6603.445 K progress 31.7 318 T -603034.12 -600365.76 -122668.36 120000.00 T= 6559.33 K progress 31.8 319 T -567583.59 -594969.58 -132614.01 160000.00 T= 6515.215 K progress 31.9 320 R -539772.10 -574131.47 -125640.63 160000.00 T= 6456.395 K progress 32.0 321 R -555530.65 -585403.24 -130127.40 160000.00 T= 6426.985 K progress 32.1 322 T -523248.15 -585836.53 -137411.62 200000.00 T= 6397.575 K progress 32.2 323 R -520694.92 -586381.13 -134313.79 200000.00 T= 6368.165 K progress 32.3 324 T -552354.99 -609354.36 -143000.64 200000.00 T= 6353.46 K progress 32.4 325 R -574161.56 -624983.20 -149178.36 200000.00 T= 6338.755 K progress 32.5 326 R -546634.58 -608631.75 -138002.83 200000.00 T= 6265.23 K progress 32.6 327 R -570486.35 -628551.00 -141935.35 200000.00 T= 6162.295 K progress 32.7 328 R -584045.62 -639148.65 -144896.97 200000.00 T= 5927.015 K progress 32.8 329 R -582799.91 -631788.99 -151010.92 200000.00 T= 5897.605 K progress 32.9 330 R -553457.05 -608968.14 -144488.91 200000.00 T= 5706.44 K progress 33.0 331 R -553647.99 -612596.87 -141051.12 200000.00 T= 5677.03 K progress 33.1 332 T -542278.21 -603036.23 -139241.98 200000.00 T= 5647.62 K progress 33.2 333 R -564817.96 -618497.80 -146320.16 200000.00 T= 5500.57 K progress 33.3 334 T -552265.87 -613623.55 -138642.32 200000.00 T= 5471.16 K progress 33.4 335 R -537778.80 -604322.60 -133456.20 200000.00 T= 5382.93 K progress 33.5 336 T -535343.43 -600281.80 -135061.63 200000.00 T= 5324.11 K progress 33.6 337 T -546705.57 -571914.42 -134791.15 160000.00 T= 5279.995 K progress 33.7 338 T -577886.94 -603293.72 -134593.21 160000.00 T= 5250.585 K progress 33.8 339 T -603925.53 -586330.58 -137594.95 120000.00 T= 5206.47 K progress 33.9 340 R -569038.15 -564892.74 -124145.41 120000.00 T= 5177.06 K progress 34.0 341 T -605501.79 -592978.59 -132523.21 120000.00 T= 5162.355 K progress 34.1 342 T -569115.22 -582586.59 -146528.62 160000.00 T= 5103.535 K progress 34.2 343 T -496923.32 -619639.42 -157283.90 280000.00 T= 5074.125 K progress 34.3 344 R -559408.46 -591913.33 -167495.13 200000.00 T= 5044.715 K progress 34.4 345 T -552072.55 -584303.79 -167768.76 200000.00 T= 5015.305 K progress 34.5 346 R -550822.31 -583053.55 -167768.76 200000.00 T= 4868.255 K progress 34.6 347 T -559426.21 -589341.64 -170084.57 200000.00 T= 4677.09 K progress 34.7 348 R -555371.74 -589106.80 -166264.94 200000.00 T= 4515.335 K progress 34.8 349 R -535716.41 -574142.26 -161574.16 200000.00 T= 4412.4 K progress 34.9 350 T -460476.60 -543928.81 -156547.80 240000.00 T= 4309.465 K progress 35.0 351 R -447222.41 -535089.23 -152133.18 240000.00 T= 4280.055 K progress 35.1 352 T -572970.32 -514899.51 -138070.80 80000.00 T= 4250.645 K progress 35.2 353 T -538199.89 -546316.07 -151883.81 160000.00 T= 4177.12 K progress 35.3 354 R -544126.25 -529002.72 -135123.54 120000.00 T= 4147.71 K progress 35.4 355 R -559766.02 -534792.93 -144973.09 120000.00 T= 4088.89 K progress 35.5 356 R -532609.28 -518888.36 -133720.92 120000.00 T= 4074.185 K progress 35.6 357 R -558172.02 -539919.76 -138252.26 120000.00 T= 4059.48 K progress 35.7 358 R -556239.97 -537987.71 -138252.26 120000.00 T= 4015.365 K progress 35.8 359 R -549811.30 -563858.61 -145952.70 160000.00 T= 3956.545 K progress 35.9 360 R -569618.35 -588207.07 -141411.28 160000.00 T= 3941.84 K progress 36.0 361 R -603955.57 -581916.99 -142038.59 120000.00 T= 3912.43 K progress 36.1 362 R -571690.60 -585319.18 -146371.42 160000.00 T= 3750.675 K progress 36.2 363 R -584380.25 -555361.87 -149018.37 120000.00 T= 3735.97 K progress 36.3 364 T -530191.48 -589497.99 -140693.50 200000.00 T= 3706.56 K progress 36.4 365 T -538525.39 -506398.97 -112126.42 80000.00 T= 3691.855 K progress 36.5 366 R -538564.13 -506437.71 -112126.42 80000.00 T= 3677.15 K progress 36.6 367 R -558156.21 -514188.84 -123967.37 80000.00 T= 3662.445 K progress 36.7 368 T -545189.47 -507239.07 -117950.40 80000.00 T= 3647.74 K progress 36.8 369 R -618474.43 -563054.05 -135420.38 80000.00 T= 3603.625 K progress 36.9 370 R -540760.23 -498290.60 -122469.62 80000.00 T= 3427.165 K progress 37.0 371 T -521026.09 -548235.14 -132790.95 160000.00 T= 3383.05 K progress 37.1 372 T -515081.39 -572867.28 -142214.11 200000.00 T= 3353.64 K progress 37.2 373 R -514677.20 -579493.15 -135184.05 200000.00 T= 3338.935 K progress 37.3 374 T -532155.58 -592851.58 -139304.00 200000.00 T= 3294.82 K progress 37.4 375 R -459216.86 -564670.90 -134545.96 240000.00 T= 3280.115 K progress 37.5 376 R -519517.52 -598346.64 -121170.88 200000.00 T= 3250.705 K progress 37.6 377 R -552595.10 -612693.77 -139901.33 200000.00 T= 3191.885 K progress 37.7 378 T -559363.90 -622734.59 -136629.31 200000.00 T= 3147.77 K progress 37.8 379 R -563671.01 -621398.24 -142272.77 200000.00 T= 3074.245 K progress 37.9 380 R -564487.68 -627911.05 -136576.64 200000.00 T= 3044.835 K progress 38.0 381 R -584324.10 -639479.81 -144844.29 200000.00 T= 2971.31 K progress 38.1 382 R -591189.89 -647723.08 -143466.81 200000.00 T= 2824.26 K progress 38.2 383 R -577533.99 -624641.23 -152892.76 200000.00 T= 2809.555 K progress 38.3 384 R -582606.16 -634257.60 -148348.56 200000.00 T= 2780.145 K progress 38.4 385 R -576120.56 -638589.08 -137531.48 200000.00 T= 2647.8 K progress 38.5 386 R -572576.51 -627308.62 -145267.89 200000.00 T= 2588.98 K progress 38.6 387 R -571537.27 -626269.37 -145267.89 200000.00 T= 2574.275 K progress 38.7 388 R -572225.17 -625242.49 -146982.68 200000.00 T= 2427.225 K progress 38.8 389 R -578799.99 -634792.36 -144007.63 200000.00 T= 2383.11 K progress 38.9 390 R -551750.14 -617006.04 -134744.10 200000.00 T= 2280.175 K progress 39.0 391 T -577697.99 -599700.54 -137997.45 160000.00 T= 2250.765 K progress 39.1 392 R -590299.78 -587542.62 -122757.16 120000.00 T= 2236.06 K progress 39.2 393 R -630053.01 -617878.75 -132174.26 120000.00 T= 2206.65 K progress 39.3 394 T -601613.45 -612432.02 -149181.43 160000.00 T= 2191.945 K progress 39.4 395 T -567882.46 -583102.44 -144780.02 160000.00 T= 2103.715 K progress 39.5 396 R -609352.15 -592907.78 -136444.37 120000.00 T= 2000.78 K progress 39.6 397 R -602336.64 -591857.04 -130479.59 120000.00 T= 1912.55 K progress 39.7 398 R -575380.26 -601419.90 -133960.36 160000.00 T= 1883.14 K progress 39.8 399 R -598817.15 -618723.49 -140093.66 160000.00 T= 1809.615 K progress 39.9 400 R -578639.81 -601419.90 -137219.91 160000.00 T= 1721.385 K progress 40.0 Long traj 401 R -528313.06 -552131.55 -136181.51 160000.00 T= 1691.975 K progress 40.1 402 R -537723.32 -564712.35 -133010.96 160000.00 T= 1677.27 K progress 40.2 403 R -563524.38 -584324.52 -139199.86 160000.00 T= 1662.565 K progress 40.3 404 R -586477.64 -603253.75 -143223.88 160000.00 T= 1647.86 K progress 40.4 405 T -626607.36 -613028.83 -173578.52 160000.00 T= 1633.155 K progress 40.5 406 R -622986.04 -610909.26 -172076.78 160000.00 T= 956.725 K progress 40.6 407 R -625896.20 -610719.26 -175176.95 160000.00 T= 883.2 K progress 40.7 408 R -624049.50 -610470.97 -173578.52 160000.00 T= 824.38 K progress 40.8 409 T -626708.33 -633544.03 -153164.30 160000.00 T= 647.92 K progress 40.9 410 T -635762.74 -649032.84 -146729.90 160000.00 T= 442.05 K progress 41.0 411 R -636549.95 -651489.08 -145060.87 160000.00 T= 353.82 K progress 41.1 msg save long traj Save long msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DG1 in the chain B has not P atom Missed atom CG in the LYS 94 Missed atom CD in the LYS 94 Missed atom CE in the LYS 94 Missed atom NZ in the LYS 94 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom OG in the SER 99 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the LYS 136 Missed atom CD in the LYS 136 Missed atom CE in the LYS 136 Missed atom NZ in the LYS 136 Missed atom CG in the LYS 137 Missed atom CD in the LYS 137 Missed atom CE in the LYS 137 Missed atom NZ in the LYS 137 Missed atom CG in the GLU 145 Missed atom CD in the GLU 145 Missed atom OE1 in the GLU 145 Missed atom OE2 in the GLU 145 Missed atom CG in the ARG 174 Missed atom CD in the ARG 174 Missed atom NE in the ARG 174 Missed atom CZ in the ARG 174 Missed atom NH1 in the ARG 174 Missed atom NH2 in the ARG 174 Missed atom CG in the ARG 188 Missed atom CD in the ARG 188 Missed atom NE in the ARG 188 Missed atom CZ in the ARG 188 Missed atom NH1 in the ARG 188 Missed atom NH2 in the ARG 188 Missed atom CG in the GLN 190 Missed atom CD in the GLN 190 Missed atom OE1 in the GLN 190 Missed atom NE2 in the GLN 190 Missed atom CG in the LYS 191 Missed atom CD in the LYS 191 Missed atom CE in the LYS 191 Missed atom NZ in the LYS 191 0 - -172060.15 -482325.03 -129735.12 440000.00 1 R -269356.11 -496352.02 -133004.08 360000.00 T= 14985.295 K progress 0.1 2 T -172860.17 -517376.36 -135483.81 480000.00 T= 14970.59 K progress 0.2 3 T -403247.29 -509771.67 -133475.62 240000.00 T= 14926.475 K progress 0.3 4 R -408630.50 -561229.22 -167401.28 320000.00 T= 14911.77 K progress 0.4 5 R -393830.06 -551530.34 -162299.72 320000.00 T= 14897.065 K progress 0.5 6 T -151084.34 -552344.88 -158739.47 560000.00 T= 14882.36 K progress 0.6 7 T -450135.23 -598779.03 -171356.20 320000.00 T= 14852.95 K progress 0.7 8 R -447517.88 -596263.33 -171254.55 320000.00 T= 14838.245 K progress 0.8 9 T -510820.56 -528734.73 -142085.83 160000.00 T= 14808.835 K progress 0.9 10 T -312401.01 -484601.45 -107799.56 280000.00 T= 14720.605 K progress 1.0 11 R -137689.45 -470083.96 -107605.49 440000.00 T= 14691.195 K progress 1.1 12 R -53248.15 -428247.37 -105000.78 480000.00 T= 14661.785 K progress 1.2 13 T -68621.93 -468383.42 -120238.51 520000.00 T= 14647.08 K progress 1.3 14 T -51461.65 -503505.71 -107955.94 560000.00 T= 14588.26 K progress 1.4 15 T -51838.92 -464179.72 -107659.20 520000.00 T= 14573.555 K progress 1.5 16 R 5824.37 -462421.13 -91754.50 560000.00 T= 14544.145 K progress 1.6 17 T 2076.52 -448224.25 -109699.22 560000.00 T= 14500.03 K progress 1.7 18 R -8905.85 -477060.21 -91845.64 560000.00 T= 14470.62 K progress 1.8 19 R -13712.62 -481587.88 -92124.75 560000.00 T= 14352.98 K progress 1.9 20 T 81222.33 -457268.96 -101508.71 640000.00 T= 14338.275 K progress 2.0 21 R 10844.67 -479173.88 -109981.45 600000.00 T= 14308.865 K progress 2.1 22 R 19864.05 -466237.75 -113898.20 600000.00 T= 14294.16 K progress 2.2 23 R 31297.13 -456646.54 -112056.33 600000.00 T= 14279.455 K progress 2.3 24 R 31346.11 -451521.10 -117132.79 600000.00 T= 14250.045 K progress 2.4 25 T -125678.67 -465468.44 -100210.23 440000.00 T= 14220.635 K progress 2.5 26 T -212444.98 -404488.38 -87956.60 280000.00 T= 14205.93 K progress 2.6 27 T -241773.13 -436417.02 -85356.11 280000.00 T= 14191.225 K progress 2.7 28 R -41108.15 -469053.53 -92054.61 520000.00 T= 14176.52 K progress 2.8 29 T -271522.27 -451680.96 -99841.31 280000.00 T= 14132.405 K progress 2.9 30 T -219081.54 -436537.66 -102543.88 320000.00 T= 14102.995 K progress 3.0 31 T -220156.46 -412957.99 -87198.47 280000.00 T= 14058.88 K progress 3.1 32 R -264216.91 -411961.37 -92255.54 240000.00 T= 14044.175 K progress 3.2 33 R -274690.36 -423310.85 -91379.51 240000.00 T= 14029.47 K progress 3.3 34 R -274672.78 -421819.38 -92853.40 240000.00 T= 14014.765 K progress 3.4 35 R -185184.36 -412302.65 -92881.71 320000.00 T= 13970.65 K progress 3.5 36 R -179412.11 -417064.68 -82347.43 320000.00 T= 13941.24 K progress 3.6 37 R -184131.77 -411250.06 -92881.71 320000.00 T= 13926.535 K progress 3.7 38 T -218267.53 -377193.19 -81074.33 240000.00 T= 13911.83 K progress 3.8 39 T -216374.66 -375300.32 -81074.33 240000.00 T= 13882.42 K progress 3.9 40 R -217161.27 -375626.38 -81534.89 240000.00 T= 13853.01 K progress 4.0 41 T -161739.39 -395636.83 -86102.56 320000.00 T= 13838.305 K progress 4.1 42 T -191564.69 -386968.94 -84595.76 280000.00 T= 13794.19 K progress 4.2 43 T -203616.52 -393323.62 -90292.90 280000.00 T= 13779.485 K progress 4.3 44 R -215283.55 -406353.71 -88929.84 280000.00 T= 13750.075 K progress 4.4 45 R -77254.31 -420591.98 -96662.33 440000.00 T= 13735.37 K progress 4.5 46 T -262846.34 -367685.61 -95160.73 200000.00 T= 13720.665 K progress 4.6 47 T -143344.32 -372256.15 -91088.18 320000.00 T= 13705.96 K progress 4.7 48 R -296682.32 -351890.19 -104792.13 160000.00 T= 13691.255 K progress 4.8 49 R -292918.93 -349630.69 -103288.24 160000.00 T= 13676.55 K progress 4.9 50 T -301781.38 -351101.56 -110679.82 160000.00 T= 13661.845 K progress 5.0 51 T -369564.93 -373931.84 -115633.09 120000.00 T= 13647.14 K progress 5.1 52 R -374123.82 -374331.64 -119792.18 120000.00 T= 13632.435 K progress 5.2 53 R -377936.43 -374507.11 -123429.32 120000.00 T= 13617.73 K progress 5.3 54 R -367995.01 -362966.40 -125028.61 120000.00 T= 13603.025 K progress 5.4 55 T -300967.81 -352714.93 -108252.88 160000.00 T= 13573.615 K progress 5.5 56 R -373280.43 -371692.52 -121587.90 120000.00 T= 13544.205 K progress 5.6 57 R -373255.99 -371668.09 -121587.90 120000.00 T= 13529.5 K progress 5.7 58 R -280082.81 -336985.73 -103097.08 160000.00 T= 13455.975 K progress 5.8 59 R -253934.86 -350237.99 -103696.87 200000.00 T= 13441.27 K progress 5.9 60 R -254190.67 -356203.59 -97987.09 200000.00 T= 13382.45 K progress 6.0 61 T -158668.73 -380121.65 -138547.07 360000.00 T= 13367.745 K progress 6.1 62 R -176028.38 -362939.67 -133088.70 320000.00 T= 13353.04 K progress 6.2 63 R -166556.48 -387893.04 -138663.44 360000.00 T= 13338.335 K progress 6.3 64 R -153404.72 -380083.48 -133321.24 360000.00 T= 13323.63 K progress 6.4 65 T -165993.83 -387711.57 -138282.27 360000.00 T= 13308.925 K progress 6.5 66 T -305250.21 -377550.38 -127699.83 200000.00 T= 13294.22 K progress 6.6 67 R -337327.30 -371807.31 -125519.99 160000.00 T= 13264.81 K progress 6.7 68 R -336578.50 -371058.51 -125519.99 160000.00 T= 13250.105 K progress 6.8 69 R -332478.26 -370925.98 -121552.27 160000.00 T= 13220.695 K progress 6.9 70 T -323552.09 -370610.47 -112941.62 160000.00 T= 13191.285 K progress 7.0 71 T -310285.40 -358685.42 -111599.98 160000.00 T= 13161.875 K progress 7.1 72 T -304923.58 -353986.69 -110936.90 160000.00 T= 13147.17 K progress 7.2 73 R -340278.27 -377546.52 -122731.75 160000.00 T= 13132.465 K progress 7.3 74 T -411611.91 -380019.56 -111592.35 80000.00 T= 13117.76 K progress 7.4 75 T -416860.39 -380600.74 -116259.65 80000.00 T= 13103.055 K progress 7.5 76 T -366798.08 -344724.62 -102073.46 80000.00 T= 13088.35 K progress 7.6 77 T -420173.88 -381830.66 -118343.22 80000.00 T= 13029.53 K progress 7.7 78 T -389553.42 -325221.59 -104331.84 40000.00 T= 13014.825 K progress 7.8 79 R -374167.50 -310880.35 -103287.14 40000.00 T= 13000.12 K progress 7.9 80 R -374904.64 -313508.34 -101396.31 40000.00 T= 12970.71 K progress 8.0 81 T -371073.78 -318251.16 -92822.61 40000.00 T= 12956.005 K progress 8.1 82 T -369896.98 -318173.83 -91723.16 40000.00 T= 12926.595 K progress 8.2 83 T -348152.91 -333286.80 -94866.11 80000.00 T= 12911.89 K progress 8.3 84 T -452194.24 -418699.50 -113494.74 80000.00 T= 12867.775 K progress 8.4 85 R -374359.47 -378820.82 -115538.65 120000.00 T= 12853.07 K progress 8.5 86 R -440055.89 -408842.66 -111213.23 80000.00 T= 12838.365 K progress 8.6 87 R -449858.54 -414299.94 -115558.61 80000.00 T= 12823.66 K progress 8.7 88 T -509732.83 -455966.73 -133766.10 80000.00 T= 12794.25 K progress 8.8 89 T -428411.81 -440077.46 -148334.34 160000.00 T= 12750.135 K progress 8.9 90 T -561634.37 -491263.04 -150371.33 80000.00 T= 12720.725 K progress 9.0 91 T -529528.71 -473652.90 -135875.81 80000.00 T= 12706.02 K progress 9.1 92 R -531272.07 -476597.01 -134675.05 80000.00 T= 12676.61 K progress 9.2 93 T -455253.55 -415664.50 -119589.04 80000.00 T= 12617.79 K progress 9.3 94 R -452649.93 -413060.88 -119589.04 80000.00 T= 12603.085 K progress 9.4 95 T -408396.04 -382365.31 -106030.73 80000.00 T= 12588.38 K progress 9.5 96 T -409330.39 -344657.84 -104672.55 40000.00 T= 12558.97 K progress 9.6 97 R -417189.73 -354132.47 -103057.26 40000.00 T= 12544.265 K progress 9.7 98 T -428040.77 -365874.73 -102166.05 40000.00 T= 12529.56 K progress 9.8 99 T -440088.33 -404646.74 -115441.59 80000.00 T= 12514.855 K progress 9.9 100 R -444056.79 -413637.30 -110419.48 80000.00 T= 12500.15 K progress 10.0 101 R -428545.69 -401853.89 -106691.81 80000.00 T= 12485.445 K progress 10.1 102 T -522616.43 -477476.58 -125139.85 80000.00 T= 12470.74 K progress 10.2 103 T -498803.11 -494723.27 -124079.84 120000.00 T= 12441.33 K progress 10.3 104 T -510961.93 -488226.70 -142735.23 120000.00 T= 12411.92 K progress 10.4 105 R -511169.76 -491417.77 -139751.99 120000.00 T= 12397.215 K progress 10.5 106 R -421422.94 -457553.22 -123869.72 160000.00 T= 12382.51 K progress 10.6 107 T -445587.09 -481150.47 -124436.62 160000.00 T= 12367.805 K progress 10.7 108 R -470144.11 -464374.71 -125769.41 120000.00 T= 12353.1 K progress 10.8 109 R -499446.44 -492590.27 -126856.17 120000.00 T= 12308.985 K progress 10.9 110 R -496629.80 -496077.55 -120552.25 120000.00 T= 12294.28 K progress 11.0 111 R -421673.07 -523580.47 -138092.60 240000.00 T= 12264.87 K progress 11.1 112 R -422659.71 -520721.42 -141938.29 240000.00 T= 12250.165 K progress 11.2 113 T -359858.72 -526158.05 -153700.67 320000.00 T= 12235.46 K progress 11.3 114 T -479820.07 -599177.28 -160642.79 280000.00 T= 12220.755 K progress 11.4 115 R -484582.26 -596813.00 -167769.26 280000.00 T= 12191.345 K progress 11.5 116 R -426864.12 -576210.75 -170653.36 320000.00 T= 12132.525 K progress 11.6 117 R -461588.54 -581183.66 -160404.88 280000.00 T= 12117.82 K progress 11.7 118 T -403203.71 -562341.85 -160861.87 320000.00 T= 12088.41 K progress 11.8 119 R -412681.35 -569801.93 -162879.43 320000.00 T= 12073.705 K progress 11.9 120 T -317544.98 -465256.48 -132288.50 280000.00 T= 12029.59 K progress 12.0 121 R -317722.43 -465433.93 -132288.50 280000.00 T= 12014.885 K progress 12.1 122 T -362250.28 -455099.51 -147150.77 240000.00 T= 12000.18 K progress 12.2 123 T -360535.21 -449692.53 -150842.68 240000.00 T= 11985.475 K progress 12.3 124 T -405379.74 -534491.92 -150887.82 280000.00 T= 11956.065 K progress 12.4 125 R -525877.04 -594085.50 -171791.54 240000.00 T= 11941.36 K progress 12.5 126 R -431915.69 -557724.99 -154190.70 280000.00 T= 11882.54 K progress 12.6 127 R -354825.37 -533201.60 -141623.77 320000.00 T= 11867.835 K progress 12.7 128 R -319796.03 -505424.32 -134371.71 320000.00 T= 11853.13 K progress 12.8 129 R -367541.46 -502955.01 -144586.45 280000.00 T= 11838.425 K progress 12.9 130 R -289214.16 -455134.80 -154079.37 320000.00 T= 11823.72 K progress 13.0 131 T -316776.62 -501549.62 -135227.00 320000.00 T= 11809.015 K progress 13.1 132 T -321944.59 -500759.70 -141184.89 320000.00 T= 11794.31 K progress 13.2 133 R -388206.63 -524806.31 -143400.32 280000.00 T= 11779.605 K progress 13.3 134 T -409990.83 -545448.76 -144542.07 280000.00 T= 11750.195 K progress 13.4 135 T -408200.00 -577784.55 -150415.46 320000.00 T= 11735.49 K progress 13.5 136 R -329101.18 -548449.52 -140651.66 360000.00 T= 11676.67 K progress 13.6 137 R -330154.95 -548875.06 -141279.89 360000.00 T= 11661.965 K progress 13.7 138 T -458187.77 -582331.87 -155855.90 280000.00 T= 11647.26 K progress 13.8 139 R -472535.48 -591788.11 -160747.37 280000.00 T= 11632.555 K progress 13.9 140 T -532681.80 -625908.97 -186772.83 280000.00 T= 11617.85 K progress 14.0 141 R -606886.38 -656535.84 -190350.55 240000.00 T= 11544.325 K progress 14.1 142 T -499703.42 -638417.62 -181285.80 320000.00 T= 11514.915 K progress 14.2 143 R -445515.63 -628050.07 -177465.56 360000.00 T= 11441.39 K progress 14.3 144 R -418984.63 -605444.45 -173540.18 360000.00 T= 11411.98 K progress 14.4 145 R -417811.02 -602888.56 -174922.46 360000.00 T= 11338.455 K progress 14.5 146 R -417635.43 -605733.46 -171901.97 360000.00 T= 11294.34 K progress 14.6 147 T -528252.10 -553813.02 -134439.07 160000.00 T= 11264.93 K progress 14.7 148 T -357787.12 -548332.92 -129454.20 320000.00 T= 11206.11 K progress 14.8 149 R -513871.62 -537271.54 -136600.08 160000.00 T= 11191.405 K progress 14.9 150 R -424112.16 -501545.63 -122566.53 200000.00 T= 11176.7 K progress 15.0 151 R -497958.27 -535209.97 -122748.30 160000.00 T= 11161.995 K progress 15.1 152 T -416360.82 -499407.93 -116952.89 200000.00 T= 11132.585 K progress 15.2 153 R -486363.86 -529364.04 -116999.83 160000.00 T= 11117.88 K progress 15.3 154 R -419641.86 -504717.02 -114924.83 200000.00 T= 11088.47 K progress 15.4 155 T -516155.68 -507881.05 -128274.63 120000.00 T= 11059.06 K progress 15.5 156 T -459877.71 -428064.91 -111812.80 80000.00 T= 11044.355 K progress 15.6 157 R -459877.71 -428064.91 -111812.80 80000.00 T= 11014.945 K progress 15.7 158 R -455224.66 -416860.87 -118363.79 80000.00 T= 11000.24 K progress 15.8 159 T -497003.97 -498560.51 -118443.46 120000.00 T= 10985.535 K progress 15.9 160 R -484708.36 -484959.48 -119748.88 120000.00 T= 10956.125 K progress 16.0 161 T -512158.46 -504284.28 -127874.18 120000.00 T= 10941.42 K progress 16.1 162 T -546070.74 -534608.42 -131462.31 120000.00 T= 10926.715 K progress 16.2 163 T -514898.04 -507580.80 -127317.24 120000.00 T= 10867.895 K progress 16.3 164 T -332863.20 -558294.63 -134568.57 360000.00 T= 10779.665 K progress 16.4 165 R -327893.41 -553348.57 -134544.84 360000.00 T= 10764.96 K progress 16.5 166 T -331482.26 -561238.17 -130244.09 360000.00 T= 10750.255 K progress 16.6 167 T -364994.01 -546714.24 -138279.76 320000.00 T= 10720.845 K progress 16.7 168 R -498961.49 -529033.47 -129928.02 160000.00 T= 10706.14 K progress 16.8 169 T -332210.40 -488798.40 -123412.00 280000.00 T= 10662.025 K progress 16.9 170 R -461081.16 -486284.07 -134797.10 160000.00 T= 10647.32 K progress 17.0 171 T -329643.36 -510709.72 -138933.63 320000.00 T= 10617.91 K progress 17.1 172 R -346238.31 -522894.11 -143344.20 320000.00 T= 10588.5 K progress 17.2 173 R -397048.99 -535149.46 -141899.53 280000.00 T= 10573.795 K progress 17.3 174 T -477582.32 -595856.32 -161726.00 280000.00 T= 10559.09 K progress 17.4 175 T -428479.99 -523402.85 -145077.14 240000.00 T= 10529.68 K progress 17.5 176 T -498732.64 -454377.26 -124355.38 80000.00 T= 10514.975 K progress 17.6 177 T -507311.29 -458396.73 -128914.56 80000.00 T= 10456.155 K progress 17.7 178 R -512933.76 -460372.24 -132561.51 80000.00 T= 10441.45 K progress 17.8 179 T -315659.76 -415727.75 -139932.01 240000.00 T= 10426.745 K progress 17.9 180 R -465906.53 -415326.36 -130580.17 80000.00 T= 10412.04 K progress 18.0 181 T -488044.12 -435971.50 -132072.62 80000.00 T= 10397.335 K progress 18.1 182 R -501589.72 -448919.48 -132670.23 80000.00 T= 10353.22 K progress 18.2 183 R -503715.43 -449563.54 -134151.89 80000.00 T= 10338.515 K progress 18.3 184 T -532009.92 -450752.36 -121257.56 40000.00 T= 10323.81 K progress 18.4 185 T -537136.55 -454149.52 -122987.03 40000.00 T= 10309.105 K progress 18.5 186 T -594400.49 -493931.04 -140469.45 40000.00 T= 10294.4 K progress 18.6 187 T -582071.42 -469013.69 -153057.73 40000.00 T= 10279.695 K progress 18.7 188 R -530967.91 -443644.47 -127323.44 40000.00 T= 10235.58 K progress 18.8 189 T -508678.23 -503915.95 -124762.28 120000.00 T= 10220.875 K progress 18.9 190 R -549042.40 -525675.50 -143366.91 120000.00 T= 10191.465 K progress 19.0 191 T -462328.44 -458432.18 -123896.26 120000.00 T= 10147.35 K progress 19.1 192 R -464535.88 -456529.79 -128006.08 120000.00 T= 10117.94 K progress 19.2 193 T -477945.16 -435429.86 -122515.29 80000.00 T= 10103.235 K progress 19.3 194 R -573653.17 -475045.51 -138607.66 40000.00 T= 10088.53 K progress 19.4 195 R -451751.81 -444766.46 -126985.35 120000.00 T= 10073.825 K progress 19.5 196 R -462528.35 -454190.47 -128337.88 120000.00 T= 10059.12 K progress 19.6 197 R -521886.34 -470163.75 -131722.60 80000.00 T= 10044.415 K progress 19.7 198 R -514600.91 -462709.27 -131891.64 80000.00 T= 10015.005 K progress 19.8 199 T -492114.00 -487739.90 -124374.10 120000.00 T= 10000.3 K progress 19.9 200 R -521578.75 -511023.03 -130555.73 120000.00 T= 9985.595 K progress 20.0 Long traj 201 T -555949.85 -540374.82 -135575.03 120000.00 T= 9970.89 K progress 20.1 202 R -476721.64 -515477.92 -121243.72 160000.00 T= 9956.185 K progress 20.2 203 T -425680.63 -508630.05 -117050.58 200000.00 T= 9941.48 K progress 20.3 204 R -473627.26 -510820.03 -122807.23 160000.00 T= 9926.775 K progress 20.4 205 R -469601.52 -505434.08 -124167.44 160000.00 T= 9912.07 K progress 20.5 206 R -374070.14 -551278.36 -142791.78 320000.00 T= 9897.365 K progress 20.6 207 T -327395.21 -556312.63 -131082.58 360000.00 T= 9853.25 K progress 20.7 208 T -344033.06 -600673.69 -143359.37 400000.00 T= 9838.545 K progress 20.8 209 T -146113.68 -554651.85 -151461.82 560000.00 T= 9809.135 K progress 20.9 210 R -420431.16 -613015.24 -167415.91 360000.00 T= 9794.43 K progress 21.0 211 R -388334.84 -618907.64 -169427.19 400000.00 T= 9765.02 K progress 21.1 212 T -312621.93 -532120.76 -140501.16 360000.00 T= 9720.905 K progress 21.2 213 T -382664.11 -550943.11 -151721.00 320000.00 T= 9706.2 K progress 21.3 214 T -487086.54 -520382.50 -126704.05 160000.00 T= 9691.495 K progress 21.4 215 R -520540.78 -533467.42 -147073.36 160000.00 T= 9676.79 K progress 21.5 216 R -521961.95 -531289.11 -150672.84 160000.00 T= 9588.56 K progress 21.6 217 R -571425.65 -540869.11 -150556.54 120000.00 T= 9544.445 K progress 21.7 218 T -555375.38 -497189.02 -138186.36 80000.00 T= 9470.92 K progress 21.8 219 R -531929.48 -482651.54 -129277.94 80000.00 T= 9456.215 K progress 21.9 220 T -561610.15 -499419.76 -142190.39 80000.00 T= 9441.51 K progress 22.0 221 R -567192.39 -501159.03 -146033.36 80000.00 T= 9397.395 K progress 22.1 222 T -556571.93 -496364.12 -140207.82 80000.00 T= 9382.69 K progress 22.2 223 R -568606.99 -493910.87 -154696.12 80000.00 T= 9367.985 K progress 22.3 224 R -573214.95 -495289.91 -157925.04 80000.00 T= 9279.755 K progress 22.4 225 T -340539.10 -466074.94 -154464.17 280000.00 T= 9147.41 K progress 22.5 226 T 143661.06 -418834.39 -117504.55 680000.00 T= 9118.0 K progress 22.6 227 R -26227.33 -421846.32 -124381.01 520000.00 T= 9103.295 K progress 22.7 228 T -223070.89 -494800.04 -128270.85 400000.00 T= 9088.59 K progress 22.8 229 T -298706.81 -548398.21 -150308.60 400000.00 T= 9073.885 K progress 22.9 230 R -346820.96 -589083.85 -157737.11 400000.00 T= 9059.18 K progress 23.0 231 R -432736.15 -593797.32 -158938.83 320000.00 T= 9044.475 K progress 23.1 232 R -437934.60 -598085.97 -159848.63 320000.00 T= 9000.36 K progress 23.2 233 T -442303.39 -502984.96 -139318.43 200000.00 T= 8985.655 K progress 23.3 234 T -431115.24 -476018.49 -115096.75 160000.00 T= 8970.95 K progress 23.4 235 R -475058.21 -502214.83 -132843.38 160000.00 T= 8941.54 K progress 23.5 236 R -475058.21 -502214.83 -132843.38 160000.00 T= 8853.31 K progress 23.6 237 T -424470.78 -492975.36 -131495.42 200000.00 T= 8838.605 K progress 23.7 238 R -445805.22 -509238.96 -136566.26 200000.00 T= 8809.195 K progress 23.8 239 R -498395.62 -522828.23 -135567.39 160000.00 T= 8794.49 K progress 23.9 240 R -509737.12 -532723.53 -137013.59 160000.00 T= 8779.785 K progress 24.0 241 R -446880.52 -507211.79 -139668.73 200000.00 T= 8720.965 K progress 24.1 242 R -504318.62 -528874.93 -135443.69 160000.00 T= 8647.44 K progress 24.2 243 R -519725.49 -541289.08 -138436.40 160000.00 T= 8603.325 K progress 24.3 244 R -520540.77 -542119.80 -138420.97 160000.00 T= 8573.915 K progress 24.4 245 T -477339.97 -455701.52 -141638.45 120000.00 T= 8559.21 K progress 24.5 246 R -460177.84 -465653.77 -154524.07 160000.00 T= 8544.505 K progress 24.6 247 T -524631.08 -476825.66 -127805.42 80000.00 T= 8500.39 K progress 24.7 248 T -551508.99 -446078.12 -145430.87 40000.00 T= 8485.685 K progress 24.8 249 T -595528.48 -453744.70 -141783.78 0.00 T= 8470.98 K progress 24.9 250 T -604324.79 -464942.11 -139382.68 0.00 T= 8441.57 K progress 25.0 251 R -610884.01 -468751.60 -142132.41 0.00 T= 8426.865 K progress 25.1 252 R -611390.29 -469257.88 -142132.41 0.00 T= 8382.75 K progress 25.2 253 R -594383.17 -460098.74 -134284.43 0.00 T= 8323.93 K progress 25.3 254 T -489378.64 -454311.91 -115066.73 80000.00 T= 8309.225 K progress 25.4 255 T -485946.68 -451561.74 -114384.94 80000.00 T= 8235.7 K progress 25.5 256 R -481001.43 -444421.28 -116580.15 80000.00 T= 8220.995 K progress 25.6 257 R -519762.88 -472670.14 -127092.75 80000.00 T= 8206.29 K progress 25.7 258 R -421931.79 -437616.33 -104315.46 120000.00 T= 8191.585 K progress 25.8 259 T -499348.38 -415382.43 -123965.95 40000.00 T= 8176.88 K progress 25.9 260 T -483611.83 -394710.00 -128901.83 40000.00 T= 8147.47 K progress 26.0 261 R -471522.53 -408645.52 -142877.02 80000.00 T= 8132.765 K progress 26.1 262 R -464010.52 -401133.50 -142877.02 80000.00 T= 8103.355 K progress 26.2 263 R -454755.90 -396759.90 -137996.00 80000.00 T= 8088.65 K progress 26.3 264 T -435065.91 -416897.58 -138168.33 120000.00 T= 8073.945 K progress 26.4 265 R -443077.36 -420901.03 -142176.33 120000.00 T= 8029.83 K progress 26.5 266 T -353884.34 -380537.70 -133346.63 160000.00 T= 7956.305 K progress 26.6 267 R -358930.22 -384588.69 -134341.53 160000.00 T= 7941.6 K progress 26.7 268 T -380264.92 -367971.28 -132293.64 120000.00 T= 7926.895 K progress 26.8 269 R -384119.02 -349491.44 -114627.58 80000.00 T= 7897.485 K progress 26.9 270 T -466973.28 -415946.50 -131026.78 80000.00 T= 7882.78 K progress 27.0 271 R -476075.25 -423924.36 -132150.89 80000.00 T= 7868.075 K progress 27.1 272 R -523293.17 -427210.74 -136082.43 40000.00 T= 7838.665 K progress 27.2 273 R -518725.60 -421023.15 -137702.44 40000.00 T= 7823.96 K progress 27.3 274 R -523522.52 -429346.11 -134176.41 40000.00 T= 7809.255 K progress 27.4 275 R -531639.93 -437559.10 -134080.83 40000.00 T= 7794.55 K progress 27.5 276 R -525943.67 -431197.00 -134746.67 40000.00 T= 7779.845 K progress 27.6 277 R -545115.97 -447311.89 -137804.08 40000.00 T= 7765.14 K progress 27.7 278 T -483385.50 -445753.31 -117632.20 80000.00 T= 7750.435 K progress 27.8 279 R -492341.94 -454873.70 -117468.24 80000.00 T= 7735.73 K progress 27.9 280 T -425123.71 -421083.68 -124040.03 120000.00 T= 7721.025 K progress 28.0 281 R -484265.84 -431578.30 -132687.54 80000.00 T= 7676.91 K progress 28.1 282 R -476353.08 -434833.05 -121520.03 80000.00 T= 7647.5 K progress 28.2 283 T -484769.44 -438814.50 -125954.95 80000.00 T= 7618.09 K progress 28.3 284 R -463877.55 -425524.96 -118352.59 80000.00 T= 7588.68 K progress 28.4 285 T -398652.82 -363412.51 -115240.31 80000.00 T= 7559.27 K progress 28.5 286 T -500619.64 -381175.94 -119443.70 0.00 T= 7544.565 K progress 28.6 287 T -494941.09 -371791.58 -123149.52 0.00 T= 7456.335 K progress 28.7 288 R -455667.03 -376520.52 -119146.50 40000.00 T= 7441.63 K progress 28.8 289 T -382416.35 -417960.43 -124455.93 160000.00 T= 7426.925 K progress 28.9 290 R -395405.63 -429565.75 -125839.88 160000.00 T= 7397.515 K progress 29.0 291 R -389740.75 -385888.25 -123852.50 120000.00 T= 7368.105 K progress 29.1 292 T -488468.95 -439165.43 -129303.52 80000.00 T= 7353.4 K progress 29.2 293 R -492438.39 -446271.53 -126166.86 80000.00 T= 7338.695 K progress 29.3 294 R -500851.94 -452885.58 -127966.35 80000.00 T= 7323.99 K progress 29.4 295 R -505018.99 -455683.60 -129335.39 80000.00 T= 7279.875 K progress 29.5 296 T -534856.64 -477766.10 -137090.55 80000.00 T= 7176.94 K progress 29.6 297 T -548357.12 -491996.83 -136360.29 80000.00 T= 7162.235 K progress 29.7 298 T -611399.87 -535336.20 -156063.67 80000.00 T= 7147.53 K progress 29.8 299 R -653727.99 -542852.86 -150875.13 40000.00 T= 7132.825 K progress 29.9 300 R -725050.43 -566701.80 -158348.63 0.00 T= 7118.12 K progress 30.0 301 R -730493.41 -572845.70 -157647.71 0.00 T= 7015.185 K progress 30.1 302 R -736688.50 -576910.06 -159778.45 0.00 T= 6926.955 K progress 30.2 303 T -599714.56 -490975.98 -148738.58 40000.00 T= 6897.545 K progress 30.3 304 R -646797.03 -491139.52 -155657.51 0.00 T= 6882.84 K progress 30.4 305 R -638049.01 -486092.95 -151956.07 0.00 T= 6853.43 K progress 30.5 306 R -626615.87 -479385.15 -147230.72 0.00 T= 6824.02 K progress 30.6 307 R -655334.95 -501808.81 -153526.14 0.00 T= 6809.315 K progress 30.7 308 R -556552.11 -454489.06 -142063.06 40000.00 T= 6794.61 K progress 30.8 309 R -651286.89 -499164.08 -152122.81 0.00 T= 6779.905 K progress 30.9 310 T -590306.63 -479205.47 -151101.15 40000.00 T= 6765.2 K progress 31.0 311 T -640571.12 -490840.42 -149730.70 0.00 T= 6735.79 K progress 31.1 312 T -752145.79 -576029.15 -176116.64 0.00 T= 6721.085 K progress 31.2 313 R -753090.73 -578066.39 -175024.34 0.00 T= 6647.56 K progress 31.3 314 R -488715.98 -503941.49 -144774.49 160000.00 T= 6632.855 K progress 31.4 315 T -475202.62 -500817.07 -134385.54 160000.00 T= 6618.15 K progress 31.5 316 R -597102.96 -539920.08 -137182.88 80000.00 T= 6603.445 K progress 31.6 317 R -446484.72 -484041.15 -122443.57 160000.00 T= 6574.035 K progress 31.7 318 T -515178.44 -571706.16 -143472.28 200000.00 T= 6559.33 K progress 31.8 319 T -548400.41 -605367.86 -143032.55 200000.00 T= 6544.625 K progress 31.9 320 R -550482.74 -608990.96 -141491.78 200000.00 T= 6529.92 K progress 32.0 321 T -430646.17 -546688.90 -123957.28 240000.00 T= 6485.805 K progress 32.1 322 R -442330.26 -554985.28 -127344.99 240000.00 T= 6456.395 K progress 32.2 323 R -417307.37 -512557.73 -144749.64 240000.00 T= 6441.69 K progress 32.3 324 T -417678.13 -537184.09 -120494.04 240000.00 T= 6426.985 K progress 32.4 325 R -413173.81 -531310.34 -121863.46 240000.00 T= 6412.28 K progress 32.5 326 R -485078.63 -589336.34 -135742.29 240000.00 T= 6397.575 K progress 32.6 327 R -529798.71 -573625.81 -156172.90 200000.00 T= 6382.87 K progress 32.7 328 T -619970.91 -582331.60 -157639.31 120000.00 T= 6294.64 K progress 32.8 329 T -680787.83 -561790.88 -158996.95 40000.00 T= 6059.36 K progress 32.9 330 R -702025.98 -563439.56 -178586.42 40000.00 T= 6029.95 K progress 33.0 331 R -660283.46 -571171.47 -169111.99 80000.00 T= 5941.72 K progress 33.1 332 T -631802.60 -605093.53 -146709.07 120000.00 T= 5927.015 K progress 33.2 333 R -715867.81 -636160.61 -159707.21 80000.00 T= 5882.9 K progress 33.3 334 R -641016.51 -614102.59 -146913.92 120000.00 T= 5853.49 K progress 33.4 335 R -640177.80 -611244.81 -148932.99 120000.00 T= 5824.08 K progress 33.5 336 R -720099.03 -637778.97 -162320.06 80000.00 T= 5809.375 K progress 33.6 337 R -732547.41 -650241.06 -162306.35 80000.00 T= 5647.62 K progress 33.7 338 T -667538.81 -544698.23 -162840.58 40000.00 T= 5618.21 K progress 33.8 339 T -628806.80 -519892.43 -148914.37 40000.00 T= 5588.8 K progress 33.9 340 R -636313.21 -488272.99 -148040.22 0.00 T= 5515.275 K progress 34.0 341 R -633764.05 -486334.29 -147429.76 0.00 T= 5471.16 K progress 34.1 342 R -652015.80 -500526.95 -151488.85 0.00 T= 5456.455 K progress 34.2 343 R -650169.73 -501228.42 -148941.31 0.00 T= 5338.815 K progress 34.3 344 R -639475.06 -492011.46 -147463.60 0.00 T= 5324.11 K progress 34.4 345 T -621742.60 -467001.58 -154741.01 0.00 T= 5279.995 K progress 34.5 346 T -672394.35 -519846.24 -152548.10 0.00 T= 5250.585 K progress 34.6 347 R -690086.36 -526913.98 -163172.38 0.00 T= 5235.88 K progress 34.7 348 T -683864.77 -594634.49 -169230.28 80000.00 T= 5221.175 K progress 34.8 349 R -687400.15 -608531.94 -158868.21 80000.00 T= 5206.47 K progress 34.9 350 T -714372.72 -627107.36 -167265.37 80000.00 T= 5191.765 K progress 35.0 351 R -699995.65 -617791.87 -162203.78 80000.00 T= 4941.78 K progress 35.1 352 R -700555.46 -621514.97 -159040.49 80000.00 T= 4735.91 K progress 35.2 353 R -519003.28 -546361.19 -132642.09 160000.00 T= 4691.795 K progress 35.3 354 R -519868.09 -541179.53 -138688.56 160000.00 T= 4647.68 K progress 35.4 355 R -579634.75 -563352.09 -136282.66 120000.00 T= 4588.86 K progress 35.5 356 R -603493.63 -585453.46 -138040.17 120000.00 T= 4574.155 K progress 35.6 357 T -722138.92 -556404.15 -165734.78 0.00 T= 4544.745 K progress 35.7 358 T -676187.04 -594878.45 -161308.59 80000.00 T= 4441.81 K progress 35.8 359 R -730447.02 -609784.22 -160662.79 40000.00 T= 4412.4 K progress 35.9 360 R -729609.33 -610441.53 -159167.80 40000.00 T= 4397.695 K progress 36.0 361 R -721386.50 -600306.61 -161079.89 40000.00 T= 4353.58 K progress 36.1 362 T -659687.39 -514380.99 -145306.40 0.00 T= 4221.235 K progress 36.2 363 R -666248.41 -515078.75 -151169.66 0.00 T= 4162.415 K progress 36.3 364 R -662584.65 -510603.54 -151981.11 0.00 T= 4118.3 K progress 36.4 365 R -649902.79 -500555.82 -149346.97 0.00 T= 4103.595 K progress 36.5 366 T -450499.08 -380546.40 -109952.67 40000.00 T= 4088.89 K progress 36.6 367 R -447884.63 -377628.69 -110255.94 40000.00 T= 4044.775 K progress 36.7 368 T -508232.75 -383560.68 -124672.07 0.00 T= 4015.365 K progress 36.8 369 R -512657.76 -394610.75 -118047.02 0.00 T= 3985.955 K progress 36.9 370 R -497728.31 -384556.87 -113171.44 0.00 T= 3956.545 K progress 37.0 371 T -489446.14 -378105.33 -111340.82 0.00 T= 3897.725 K progress 37.1 372 R -469865.55 -360289.23 -109576.33 0.00 T= 3838.905 K progress 37.2 373 R -527909.50 -405972.25 -121937.26 0.00 T= 3824.2 K progress 37.3 374 R -526173.74 -397015.98 -129157.76 0.00 T= 3794.79 K progress 37.4 375 T -566898.37 -434753.44 -132144.93 0.00 T= 3765.38 K progress 37.5 376 T -497776.21 -370410.80 -127365.41 0.00 T= 3721.265 K progress 37.6 377 R -490323.53 -364532.84 -125790.69 0.00 T= 3706.56 K progress 37.7 378 T -516867.33 -398316.63 -118550.70 0.00 T= 3691.855 K progress 37.8 379 R -507549.87 -389745.76 -117804.11 0.00 T= 3677.15 K progress 37.9 380 R -516867.33 -398316.63 -118550.70 0.00 T= 3662.445 K progress 38.0 381 R -513480.33 -400535.65 -112944.68 0.00 T= 3647.74 K progress 38.1 382 T -580860.58 -487887.23 -132973.35 40000.00 T= 3618.33 K progress 38.2 383 T -662265.88 -544356.12 -157909.76 40000.00 T= 3574.215 K progress 38.3 384 R -655677.30 -552639.42 -143037.88 40000.00 T= 3441.87 K progress 38.4 385 R -652205.21 -550775.12 -141430.09 40000.00 T= 3338.935 K progress 38.5 386 R -656159.36 -539382.30 -156777.07 40000.00 T= 3324.23 K progress 38.6 387 R -656161.92 -539564.49 -156597.43 40000.00 T= 3059.54 K progress 38.7 388 R -645315.14 -533242.83 -152072.31 40000.00 T= 2956.605 K progress 38.8 389 R -642212.76 -534023.66 -148189.10 40000.00 T= 2883.08 K progress 38.9 390 R -642212.76 -534023.66 -148189.10 40000.00 T= 2736.03 K progress 39.0 391 R -642722.00 -534489.58 -148232.42 40000.00 T= 2677.21 K progress 39.1 392 R -614130.93 -544806.42 -149324.50 80000.00 T= 2662.505 K progress 39.2 393 R -615766.35 -544360.64 -151405.70 80000.00 T= 2633.095 K progress 39.3 394 R -643433.51 -534023.66 -149409.85 40000.00 T= 2603.685 K progress 39.4 395 R -642212.76 -534023.66 -148189.10 40000.00 T= 2574.275 K progress 39.5 396 R -641236.84 -535149.15 -146087.69 40000.00 T= 2500.75 K progress 39.6 397 R -634996.59 -527745.07 -147251.52 40000.00 T= 2412.52 K progress 39.7 398 R -640814.72 -537365.59 -143449.12 40000.00 T= 2397.815 K progress 39.8 399 R -642997.56 -537384.27 -145613.29 40000.00 T= 2265.47 K progress 39.9 400 R -664278.74 -543095.93 -161182.81 40000.00 T= 2206.65 K progress 40.0 Long traj 401 R -657275.15 -538512.77 -158762.38 40000.00 T= 2000.78 K progress 40.1 402 R -660923.44 -541283.98 -159639.46 40000.00 T= 1824.32 K progress 40.2 403 R -665667.52 -546333.68 -159333.84 40000.00 T= 1750.795 K progress 40.3 404 R -666690.85 -547386.01 -159304.84 40000.00 T= 1706.68 K progress 40.4 405 R -679967.95 -559254.32 -160713.63 40000.00 T= 1633.155 K progress 40.5 406 R -676195.21 -557468.32 -158726.89 40000.00 T= 1603.745 K progress 40.6 407 R -665745.36 -546076.91 -159668.45 40000.00 T= 1441.99 K progress 40.7 408 R -653845.06 -536824.50 -157020.56 40000.00 T= 1427.285 K progress 40.8 409 R -670098.71 -548915.91 -161182.81 40000.00 T= 1339.055 K progress 40.9 410 R -680462.17 -561735.28 -158726.89 40000.00 T= 1324.35 K progress 41.0 msg save long traj Save long msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DG1 in the chain B has not P atom Missed atom CG in the LYS 94 Missed atom CD in the LYS 94 Missed atom CE in the LYS 94 Missed atom NZ in the LYS 94 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom OG in the SER 99 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the LYS 136 Missed atom CD in the LYS 136 Missed atom CE in the LYS 136 Missed atom NZ in the LYS 136 Missed atom CG in the LYS 137 Missed atom CD in the LYS 137 Missed atom CE in the LYS 137 Missed atom NZ in the LYS 137 Missed atom CG in the GLU 145 Missed atom CD in the GLU 145 Missed atom OE1 in the GLU 145 Missed atom OE2 in the GLU 145 Missed atom CG in the ARG 174 Missed atom CD in the ARG 174 Missed atom NE in the ARG 174 Missed atom CZ in the ARG 174 Missed atom NH1 in the ARG 174 Missed atom NH2 in the ARG 174 Missed atom CG in the ARG 188 Missed atom CD in the ARG 188 Missed atom NE in the ARG 188 Missed atom CZ in the ARG 188 Missed atom NH1 in the ARG 188 Missed atom NH2 in the ARG 188 Missed atom CG in the GLN 190 Missed atom CD in the GLN 190 Missed atom OE1 in the GLN 190 Missed atom NE2 in the GLN 190 Missed atom CG in the LYS 191 Missed atom CD in the LYS 191 Missed atom CE in the LYS 191 Missed atom NZ in the LYS 191 0 - -453813.17 -619295.69 -194517.48 360000.00 1 R -401645.55 -673112.91 -208532.64 480000.00 T= 15000.0 K progress 0.1 2 R -397690.26 -644250.02 -193440.24 440000.00 T= 14985.295 K progress 0.2 3 T -188304.29 -660857.92 -207446.37 680000.00 T= 14970.59 K progress 0.3 4 R -95785.75 -563887.45 -171898.30 640000.00 T= 14926.475 K progress 0.4 5 R -80562.06 -560724.84 -159837.22 640000.00 T= 14911.77 K progress 0.5 6 R -357632.15 -556101.26 -161530.89 360000.00 T= 14897.065 K progress 0.6 7 R -495671.26 -621708.05 -153963.21 280000.00 T= 14882.36 K progress 0.7 8 R -502314.97 -640154.85 -142160.12 280000.00 T= 14867.655 K progress 0.8 9 R -482446.19 -619546.61 -142899.58 280000.00 T= 14852.95 K progress 0.9 10 R -482583.31 -618217.33 -144365.98 280000.00 T= 14808.835 K progress 1.0 11 T -555408.07 -672758.46 -162649.61 280000.00 T= 14794.13 K progress 1.1 12 T -566693.94 -650896.83 -155797.11 240000.00 T= 14779.425 K progress 1.2 13 R -565213.42 -647963.24 -157250.18 240000.00 T= 14735.31 K progress 1.3 14 T -638274.49 -601023.52 -157250.97 120000.00 T= 14720.605 K progress 1.4 15 T -651076.20 -652711.20 -158365.00 160000.00 T= 14705.9 K progress 1.5 16 T -660737.36 -657890.13 -162847.23 160000.00 T= 14647.08 K progress 1.6 17 R -650111.71 -686631.29 -163480.42 200000.00 T= 14632.375 K progress 1.7 18 T -651818.72 -576867.51 -154951.21 80000.00 T= 14617.67 K progress 1.8 19 T -684662.94 -563215.07 -161447.86 40000.00 T= 14602.965 K progress 1.9 20 T -687769.34 -660708.11 -187061.24 160000.00 T= 14588.26 K progress 2.0 21 R -706974.81 -675609.17 -191365.64 160000.00 T= 14544.145 K progress 2.1 22 T -718634.64 -594284.97 -164349.67 40000.00 T= 14529.44 K progress 2.2 23 T -718122.45 -704489.17 -173633.27 160000.00 T= 14514.735 K progress 2.3 24 R -711320.59 -700818.96 -170501.63 160000.00 T= 14441.21 K progress 2.4 25 R -702442.16 -694657.83 -167784.33 160000.00 T= 14426.505 K progress 2.5 26 T -584506.95 -638020.32 -146486.63 200000.00 T= 14411.8 K progress 2.6 27 T -400380.61 -624727.09 -135653.52 360000.00 T= 14323.57 K progress 2.7 28 T -596464.37 -600836.51 -155627.86 160000.00 T= 14308.865 K progress 2.8 29 T -495185.92 -515841.70 -139344.22 160000.00 T= 14294.16 K progress 2.9 30 T -475456.23 -600103.93 -155352.30 280000.00 T= 14279.455 K progress 3.0 31 R -638693.22 -599082.25 -159610.97 120000.00 T= 14264.75 K progress 3.1 32 T -691226.34 -651103.36 -160122.98 120000.00 T= 14250.045 K progress 3.2 33 R -679648.53 -633500.55 -166147.98 120000.00 T= 14235.34 K progress 3.3 34 R -599567.06 -593838.44 -165728.62 160000.00 T= 14205.93 K progress 3.4 35 T -685612.19 -559563.83 -166048.35 40000.00 T= 14191.225 K progress 3.5 36 T -632908.13 -524049.41 -148858.73 40000.00 T= 14176.52 K progress 3.6 37 R -692798.68 -564892.89 -167905.79 40000.00 T= 14161.815 K progress 3.7 38 T -622018.95 -480451.31 -141567.64 0.00 T= 14147.11 K progress 3.8 39 R -623306.33 -476498.04 -146808.29 0.00 T= 14132.405 K progress 3.9 40 R -612777.59 -467082.03 -145695.55 0.00 T= 14117.7 K progress 4.0 41 T -575838.28 -451431.39 -124406.89 0.00 T= 14102.995 K progress 4.1 42 R -593628.73 -459372.25 -134256.48 0.00 T= 14073.585 K progress 4.2 43 R -571982.95 -443987.64 -127995.31 0.00 T= 14058.88 K progress 4.3 44 T -607596.29 -465037.05 -142559.24 0.00 T= 14044.175 K progress 4.4 45 R -636027.80 -483985.97 -152041.83 0.00 T= 14029.47 K progress 4.5 46 R -591894.89 -459242.88 -132652.00 0.00 T= 14000.06 K progress 4.6 47 T -575502.62 -440088.24 -135414.38 0.00 T= 13985.355 K progress 4.7 48 R -595294.19 -461566.98 -133727.21 0.00 T= 13970.65 K progress 4.8 49 R -596912.48 -464726.95 -132185.53 0.00 T= 13955.945 K progress 4.9 50 T -626729.79 -478929.91 -147799.88 0.00 T= 13941.24 K progress 5.0 51 T -582508.35 -451124.03 -131384.32 0.00 T= 13926.535 K progress 5.1 52 T -570487.85 -449321.86 -121165.99 0.00 T= 13867.715 K progress 5.2 53 T -577663.11 -445300.08 -132363.03 0.00 T= 13853.01 K progress 5.3 54 T -612642.38 -472959.23 -139683.15 0.00 T= 13838.305 K progress 5.4 55 T -583985.08 -454044.15 -129940.93 0.00 T= 13823.6 K progress 5.5 56 T -554818.38 -426963.19 -127855.19 0.00 T= 13808.895 K progress 5.6 57 R -521912.24 -406445.90 -115466.34 0.00 T= 13764.78 K progress 5.7 58 T -607686.66 -472590.70 -135095.97 0.00 T= 13750.075 K progress 5.8 59 R -544962.85 -414299.04 -130663.82 0.00 T= 13720.665 K progress 5.9 60 T -630297.37 -524324.97 -145972.40 40000.00 T= 13705.96 K progress 6.0 61 R -641768.12 -532685.13 -149082.98 40000.00 T= 13691.255 K progress 6.1 62 T -739442.55 -608909.22 -170533.33 40000.00 T= 13676.55 K progress 6.2 63 R -628663.08 -519836.13 -148826.95 40000.00 T= 13647.14 K progress 6.3 64 R -619860.49 -508408.08 -151452.41 40000.00 T= 13632.435 K progress 6.4 65 R -616732.52 -505280.12 -151452.41 40000.00 T= 13617.73 K progress 6.5 66 T -522318.30 -462381.44 -139936.87 80000.00 T= 13573.615 K progress 6.6 67 R -521230.28 -464729.06 -136501.22 80000.00 T= 13544.205 K progress 6.7 68 T -504918.18 -442827.94 -142090.23 80000.00 T= 13529.5 K progress 6.8 69 T -525913.52 -510243.39 -135670.13 120000.00 T= 13514.795 K progress 6.9 70 R -557721.78 -526370.20 -151351.59 120000.00 T= 13455.975 K progress 7.0 71 T -592884.83 -563371.53 -149513.29 120000.00 T= 13441.27 K progress 7.1 72 T -605399.31 -576479.97 -148919.34 120000.00 T= 13382.45 K progress 7.2 73 T -521004.41 -638612.68 -162391.74 280000.00 T= 13353.04 K progress 7.3 74 T -537475.32 -504989.22 -152486.11 120000.00 T= 13338.335 K progress 7.4 75 R -534824.68 -529700.27 -165124.41 160000.00 T= 13308.925 K progress 7.5 76 T -596727.01 -524305.66 -152421.35 80000.00 T= 13264.81 K progress 7.6 77 T -584887.11 -452564.35 -132322.76 0.00 T= 13205.99 K progress 7.7 78 R -585629.20 -450702.57 -134926.63 0.00 T= 13191.285 K progress 7.8 79 T -531759.86 -412061.20 -119698.65 0.00 T= 13176.58 K progress 7.9 80 T -553716.32 -484209.61 -149506.71 80000.00 T= 13161.875 K progress 8.0 81 R -558218.30 -487133.50 -151084.80 80000.00 T= 13147.17 K progress 8.1 82 T -395597.93 -521368.16 -154229.76 280000.00 T= 13117.76 K progress 8.2 83 T -335852.42 -506985.80 -148866.62 320000.00 T= 13103.055 K progress 8.3 84 T -509553.40 -460937.83 -128615.57 80000.00 T= 13088.35 K progress 8.4 85 T -489460.43 -448007.96 -121452.47 80000.00 T= 13073.645 K progress 8.5 86 T -428212.72 -523176.61 -145036.11 240000.00 T= 13044.235 K progress 8.6 87 T -290127.82 -457418.73 -112709.09 280000.00 T= 13029.53 K progress 8.7 88 T -105129.22 -454472.41 -130656.81 480000.00 T= 13014.825 K progress 8.8 89 T -213772.96 -389995.44 -103777.51 280000.00 T= 13000.12 K progress 8.9 90 R -337167.65 -394111.11 -103056.54 160000.00 T= 12985.415 K progress 9.0 91 R -348236.57 -434647.10 -113589.47 200000.00 T= 12941.3 K progress 9.1 92 T -189181.28 -432131.02 -117050.26 360000.00 T= 12882.48 K progress 9.2 93 R -202873.62 -411861.56 -111012.06 320000.00 T= 12867.775 K progress 9.3 94 T -265340.58 -437036.60 -108303.98 280000.00 T= 12853.07 K progress 9.4 95 T -325533.73 -468127.79 -137405.94 280000.00 T= 12794.25 K progress 9.5 96 T -409290.32 -411050.45 -118239.87 120000.00 T= 12779.545 K progress 9.6 97 T -444476.12 -412007.28 -112468.84 80000.00 T= 12764.84 K progress 9.7 98 R -488824.21 -446769.50 -122054.71 80000.00 T= 12750.135 K progress 9.8 99 R -437687.71 -436410.42 -121277.29 120000.00 T= 12735.43 K progress 9.9 100 T -436244.38 -437738.61 -118505.77 120000.00 T= 12720.725 K progress 10.0 101 R -436209.18 -437770.80 -118438.39 120000.00 T= 12706.02 K progress 10.1 102 T -338713.02 -370384.13 -88328.89 120000.00 T= 12691.315 K progress 10.2 103 R -326707.07 -359684.32 -87022.75 120000.00 T= 12676.61 K progress 10.3 104 R -270167.78 -341838.89 -88328.89 160000.00 T= 12661.905 K progress 10.4 105 T -149999.16 -374744.35 -95254.81 320000.00 T= 12647.2 K progress 10.5 106 R -161267.72 -359579.69 -81688.03 280000.00 T= 12632.495 K progress 10.6 107 R -124281.67 -329529.19 -74752.47 280000.00 T= 12617.79 K progress 10.7 108 T -385456.99 -340363.91 -85093.08 40000.00 T= 12588.38 K progress 10.8 109 R -429774.55 -374421.02 -95353.53 40000.00 T= 12573.675 K progress 10.9 110 T -437466.55 -378276.74 -99189.82 40000.00 T= 12558.97 K progress 11.0 111 T -545203.15 -450921.02 -134282.13 40000.00 T= 12529.56 K progress 11.1 112 R -559481.34 -463234.39 -136246.94 40000.00 T= 12514.855 K progress 11.2 113 T -401437.47 -567343.02 -154094.45 320000.00 T= 12470.74 K progress 11.3 114 R -434893.36 -531325.96 -143567.40 240000.00 T= 12456.035 K progress 11.4 115 R -402777.77 -510782.58 -131995.19 240000.00 T= 12441.33 K progress 11.5 116 R -436000.99 -536796.53 -139204.46 240000.00 T= 12426.625 K progress 11.6 117 T -540441.71 -489360.66 -131081.05 80000.00 T= 12411.92 K progress 11.7 118 T -559379.13 -574332.44 -145046.69 160000.00 T= 12397.215 K progress 11.8 119 T -479929.51 -476608.45 -123321.05 120000.00 T= 12382.51 K progress 11.9 120 R -464057.82 -462830.47 -121227.35 120000.00 T= 12353.1 K progress 12.0 121 R -477556.59 -472655.56 -124901.02 120000.00 T= 12338.395 K progress 12.1 122 T -458814.80 -481571.11 -137243.69 160000.00 T= 12323.69 K progress 12.2 123 R -453242.88 -485439.98 -127802.90 160000.00 T= 12235.46 K progress 12.3 124 R -405819.22 -473923.66 -131895.57 200000.00 T= 12220.755 K progress 12.4 125 R -508035.46 -508807.32 -119228.14 120000.00 T= 12206.05 K progress 12.5 126 R -439102.94 -489746.95 -109355.99 160000.00 T= 12176.64 K progress 12.6 127 T -448966.08 -456909.69 -112056.39 120000.00 T= 12161.935 K progress 12.7 128 T -373261.46 -453757.60 -119503.86 200000.00 T= 12147.23 K progress 12.8 129 T -411801.99 -449935.60 -121866.39 160000.00 T= 12132.525 K progress 12.9 130 R -411555.47 -488938.09 -122617.38 200000.00 T= 12117.82 K progress 13.0 131 T -483023.94 -519048.50 -123975.43 160000.00 T= 12103.115 K progress 13.1 132 T -457358.67 -490403.01 -126955.66 160000.00 T= 12088.41 K progress 13.2 133 R -463397.38 -496441.72 -126955.66 160000.00 T= 12073.705 K progress 13.3 134 R -447431.01 -481454.77 -125976.24 160000.00 T= 12029.59 K progress 13.4 135 T -397667.36 -431398.83 -126268.53 160000.00 T= 12000.18 K progress 13.5 136 T -395640.03 -485631.70 -110008.33 200000.00 T= 11985.475 K progress 13.6 137 R -437251.65 -513348.51 -123903.14 200000.00 T= 11941.36 K progress 13.7 138 T -417149.93 -535916.03 -121233.90 240000.00 T= 11926.655 K progress 13.8 139 R -409861.55 -528627.65 -121233.90 240000.00 T= 11867.835 K progress 13.9 140 T -324196.64 -492238.85 -111957.79 280000.00 T= 11809.015 K progress 14.0 141 R -316899.00 -484637.45 -112261.55 280000.00 T= 11794.31 K progress 14.1 142 R -302708.05 -472819.00 -109889.05 280000.00 T= 11764.9 K progress 14.2 143 T -303133.83 -476595.41 -106538.43 280000.00 T= 11735.49 K progress 14.3 144 R -320461.85 -550834.99 -129626.86 360000.00 T= 11720.785 K progress 14.4 145 T -331743.94 -491899.33 -119844.61 280000.00 T= 11676.67 K progress 14.5 146 T -306053.58 -444745.20 -101308.38 240000.00 T= 11647.26 K progress 14.6 147 T -263226.56 -502173.56 -121053.00 360000.00 T= 11632.555 K progress 14.7 148 T -235948.97 -485255.03 -110693.94 360000.00 T= 11617.85 K progress 14.8 149 T -91526.89 -455648.91 -115877.98 480000.00 T= 11603.145 K progress 14.9 150 R -96877.71 -461316.93 -115560.79 480000.00 T= 11588.44 K progress 15.0 151 R -3679.32 -423102.03 -100577.29 520000.00 T= 11559.03 K progress 15.1 152 T 17816.95 -405268.31 -96914.73 520000.00 T= 11529.62 K progress 15.2 153 T -218387.05 -433604.98 -104782.07 320000.00 T= 11514.915 K progress 15.3 154 T -129727.19 -472600.51 -137126.68 480000.00 T= 11470.8 K progress 15.4 155 T -118031.44 -443228.22 -114803.22 440000.00 T= 11456.095 K progress 15.5 156 R -113003.30 -438200.08 -114803.22 440000.00 T= 11397.275 K progress 15.6 157 R -224760.90 -497122.37 -127638.53 400000.00 T= 11338.455 K progress 15.7 158 R -249199.06 -413928.12 -115270.95 280000.00 T= 11323.75 K progress 15.8 159 R -214987.76 -392529.54 -102458.22 280000.00 T= 11235.52 K progress 15.9 160 R -258825.91 -421901.56 -116924.36 280000.00 T= 11206.11 K progress 16.0 161 R -53310.17 -366993.88 -86316.29 400000.00 T= 11059.06 K progress 16.1 162 R -38524.12 -383409.94 -95114.18 440000.00 T= 11044.355 K progress 16.2 163 R -16564.18 -335875.01 -80689.16 400000.00 T= 11014.945 K progress 16.3 164 T -33561.35 -360676.91 -72884.44 400000.00 T= 11000.24 K progress 16.4 165 R -20546.41 -368683.92 -91862.50 440000.00 T= 10970.83 K progress 16.5 166 T -111127.28 -343780.19 -87347.09 320000.00 T= 10941.42 K progress 16.6 167 T 128942.02 -284810.65 -66247.32 480000.00 T= 10912.01 K progress 16.7 168 T 51917.38 -307583.28 -80499.33 440000.00 T= 10897.305 K progress 16.8 169 T 78917.87 -316170.51 -84911.62 480000.00 T= 10838.485 K progress 16.9 170 R 65229.05 -301049.55 -73721.40 440000.00 T= 10823.78 K progress 17.0 171 R 42037.16 -345364.39 -92598.45 480000.00 T= 10794.37 K progress 17.1 172 T -100323.77 -372284.72 -88039.05 360000.00 T= 10779.665 K progress 17.2 173 R -109495.45 -376649.04 -92846.40 360000.00 T= 10750.255 K progress 17.3 174 R -138347.30 -394873.54 -103473.76 360000.00 T= 10691.435 K progress 17.4 175 R -138691.80 -396791.27 -101900.52 360000.00 T= 10676.73 K progress 17.5 176 R -86710.64 -376462.76 -110247.88 400000.00 T= 10617.91 K progress 17.6 177 R -106919.56 -364904.31 -102015.24 360000.00 T= 10603.205 K progress 17.7 178 R -102681.21 -387951.48 -114729.73 400000.00 T= 10588.5 K progress 17.8 179 T 23078.21 -387019.58 -109902.21 520000.00 T= 10573.795 K progress 17.9 180 R 53050.38 -330515.49 -96434.13 480000.00 T= 10559.09 K progress 18.0 181 T 63700.36 -305738.68 -70560.96 440000.00 T= 10529.68 K progress 18.1 182 T 99306.66 -272516.89 -68176.46 440000.00 T= 10514.975 K progress 18.2 183 R 106396.45 -268500.90 -65102.65 440000.00 T= 10500.27 K progress 18.3 184 R 116612.25 -261715.74 -61672.01 440000.00 T= 10485.565 K progress 18.4 185 R -30478.41 -249448.65 -61029.75 280000.00 T= 10470.86 K progress 18.5 186 R -30478.41 -249448.65 -61029.75 280000.00 T= 10441.45 K progress 18.6 187 T -8401.71 -198006.94 -50394.76 240000.00 T= 10426.745 K progress 18.7 188 R -56019.25 -201608.52 -54410.73 200000.00 T= 10412.04 K progress 18.8 189 T -47826.90 -203800.94 -44025.96 200000.00 T= 10353.22 K progress 18.9 190 R -7175.78 -163929.33 -43246.45 200000.00 T= 10338.515 K progress 19.0 191 R -8374.69 -165128.24 -43246.45 200000.00 T= 10323.81 K progress 19.1 192 T 27621.86 -177531.68 -34846.45 240000.00 T= 10309.105 K progress 19.2 193 T 61664.19 -150758.86 -27576.96 240000.00 T= 10294.4 K progress 19.3 194 T 13440.43 -188645.42 -37914.16 240000.00 T= 10279.695 K progress 19.4 195 R -885.55 -198786.39 -42099.17 240000.00 T= 10250.285 K progress 19.5 196 T 11830.28 -193880.03 -34289.68 240000.00 T= 10235.58 K progress 19.6 197 R -5082.52 -204456.29 -40626.23 240000.00 T= 10220.875 K progress 19.7 198 T -35440.40 -223458.85 -51981.54 240000.00 T= 10206.17 K progress 19.8 199 R 16443.10 -211288.10 -52268.80 280000.00 T= 10147.35 K progress 19.9 200 T -40669.73 -234088.31 -46581.42 240000.00 T= 10132.645 K progress 20.0 Long traj 201 R -47356.65 -239331.45 -48025.20 240000.00 T= 10088.53 K progress 20.1 202 T -17361.96 -202386.51 -54975.45 240000.00 T= 10073.825 K progress 20.2 203 T 14283.36 -208118.46 -57598.18 280000.00 T= 10059.12 K progress 20.3 204 R 14936.94 -208885.33 -56177.73 280000.00 T= 10029.71 K progress 20.4 205 T -16095.75 -200877.28 -55218.47 240000.00 T= 10015.005 K progress 20.5 206 T 21203.29 -206508.76 -52287.96 280000.00 T= 10000.3 K progress 20.6 207 T 21119.02 -206897.16 -51983.82 280000.00 T= 9985.595 K progress 20.7 208 R 20283.50 -207732.68 -51983.82 280000.00 T= 9970.89 K progress 20.8 209 R 11635.23 -241964.12 -66400.65 320000.00 T= 9956.185 K progress 20.9 210 R 13966.17 -239633.18 -66400.65 320000.00 T= 9941.48 K progress 21.0 211 T -3367.85 -291085.18 -72282.67 360000.00 T= 9926.775 K progress 21.1 212 R 7753.46 -287026.55 -65219.98 360000.00 T= 9912.07 K progress 21.2 213 T 9497.50 -217693.76 -52808.74 280000.00 T= 9897.365 K progress 21.3 214 R -33692.41 -252293.13 -61399.28 280000.00 T= 9882.66 K progress 21.4 215 R -17985.25 -239608.16 -58377.09 280000.00 T= 9867.955 K progress 21.5 216 T -38652.34 -221794.12 -56858.22 240000.00 T= 9823.84 K progress 21.6 217 R -636.18 -226663.97 -53972.20 280000.00 T= 9809.135 K progress 21.7 218 R -8093.77 -229206.42 -58887.35 280000.00 T= 9765.02 K progress 21.8 219 R 26432.51 -229310.16 -64257.33 320000.00 T= 9750.315 K progress 21.9 220 T 25008.49 -229100.36 -65891.15 320000.00 T= 9691.495 K progress 22.0 221 R 29914.27 -224194.58 -65891.15 320000.00 T= 9676.79 K progress 22.1 222 T 3805.51 -223787.27 -52407.22 280000.00 T= 9662.085 K progress 22.2 223 R 6114.57 -221478.22 -52407.22 280000.00 T= 9647.38 K progress 22.3 224 R -41858.16 -236901.69 -44956.47 240000.00 T= 9632.675 K progress 22.4 225 R 41941.20 -227499.22 -50559.59 320000.00 T= 9617.97 K progress 22.5 226 T -20951.54 -248662.21 -52289.33 280000.00 T= 9603.265 K progress 22.6 227 T -136338.47 -243627.51 -52710.96 160000.00 T= 9588.56 K progress 22.7 228 T -166395.74 -246247.79 -40147.95 120000.00 T= 9544.445 K progress 22.8 229 T -162260.34 -241009.68 -41250.66 120000.00 T= 9529.74 K progress 22.9 230 T -163087.52 -242153.85 -40933.67 120000.00 T= 9515.035 K progress 23.0 231 R -185130.05 -262359.26 -42770.78 120000.00 T= 9500.33 K progress 23.1 232 R -161937.34 -245750.78 -36186.56 120000.00 T= 9485.625 K progress 23.2 233 T -164082.57 -235993.12 -48089.45 120000.00 T= 9470.92 K progress 23.3 234 R -190370.24 -257363.98 -53006.26 120000.00 T= 9456.215 K progress 23.4 235 R -164082.57 -235993.12 -48089.45 120000.00 T= 9426.805 K progress 23.5 236 R -164082.57 -235993.12 -48089.45 120000.00 T= 9397.395 K progress 23.6 237 R -153023.44 -232187.10 -40836.33 120000.00 T= 9382.69 K progress 23.7 238 R -210056.29 -240986.09 -49070.20 80000.00 T= 9367.985 K progress 23.8 239 R -190483.55 -226183.79 -44299.77 80000.00 T= 9353.28 K progress 23.9 240 R -186695.95 -219056.28 -47639.67 80000.00 T= 9323.87 K progress 24.0 241 R -156615.23 -194941.78 -41673.45 80000.00 T= 9309.165 K progress 24.1 242 T -146801.25 -182699.33 -44101.92 80000.00 T= 9294.46 K progress 24.2 243 T -176107.76 -207869.29 -48238.47 80000.00 T= 9265.05 K progress 24.3 244 R -142339.81 -181609.65 -40730.16 80000.00 T= 9206.23 K progress 24.4 245 R -130659.67 -170457.96 -40201.71 80000.00 T= 9191.525 K progress 24.5 246 R -141061.67 -183656.97 -37404.71 80000.00 T= 9176.82 K progress 24.6 247 R -23631.87 -217352.07 -46279.80 240000.00 T= 9162.115 K progress 24.7 248 R -28083.22 -221803.43 -46279.80 240000.00 T= 9147.41 K progress 24.8 249 T -186197.18 -215346.66 -50850.52 80000.00 T= 9132.705 K progress 24.9 250 R -153074.51 -181718.02 -51356.48 80000.00 T= 9118.0 K progress 25.0 251 R -105387.38 -146583.60 -38803.78 80000.00 T= 9103.295 K progress 25.1 252 T 11512.67 -150249.93 -38237.40 200000.00 T= 9088.59 K progress 25.2 253 T 33155.75 -127975.54 -38868.71 200000.00 T= 9073.885 K progress 25.3 254 T 5693.70 -154380.31 -39925.98 200000.00 T= 9059.18 K progress 25.4 255 T -145878.64 -148854.78 -37023.86 40000.00 T= 9044.475 K progress 25.5 256 R -131790.52 -137611.58 -34178.94 40000.00 T= 8970.95 K progress 25.6 257 T -120162.23 -163006.41 -37155.82 80000.00 T= 8941.54 K progress 25.7 258 R -87982.59 -130407.88 -37574.71 80000.00 T= 8926.835 K progress 25.8 259 T -112860.63 -154675.07 -38185.56 80000.00 T= 8912.13 K progress 25.9 260 R -100039.13 -149989.17 -30049.96 80000.00 T= 8868.015 K progress 26.0 261 R -89253.64 -141886.86 -27366.78 80000.00 T= 8838.605 K progress 26.1 262 R -95405.13 -149068.09 -26337.04 80000.00 T= 8823.9 K progress 26.2 263 R -99495.39 -150837.58 -28657.81 80000.00 T= 8809.195 K progress 26.3 264 R -109017.06 -152303.05 -36714.01 80000.00 T= 8794.49 K progress 26.4 265 T 55010.18 -149878.92 -35110.90 240000.00 T= 8779.785 K progress 26.5 266 R 32978.27 -167261.79 -39759.93 240000.00 T= 8765.08 K progress 26.6 267 T 28766.72 -164333.74 -46899.54 240000.00 T= 8750.375 K progress 26.7 268 T 44470.83 -150349.36 -45179.81 240000.00 T= 8720.965 K progress 26.8 269 R 49932.11 -154990.76 -35077.13 240000.00 T= 8706.26 K progress 26.9 270 R 44675.04 -154929.03 -40395.93 240000.00 T= 8691.555 K progress 27.0 271 T -88850.97 -140147.30 -28703.67 80000.00 T= 8676.85 K progress 27.1 272 R -97670.37 -142348.52 -35321.86 80000.00 T= 8662.145 K progress 27.2 273 R -102512.39 -150499.63 -32012.76 80000.00 T= 8647.44 K progress 27.3 274 T -144668.70 -157666.91 -27001.79 40000.00 T= 8632.735 K progress 27.4 275 T -113702.56 -163350.67 -30351.89 80000.00 T= 8618.03 K progress 27.5 276 R -115138.74 -164786.85 -30351.89 80000.00 T= 8603.325 K progress 27.6 277 T -125487.64 -172425.40 -33062.25 80000.00 T= 8588.62 K progress 27.7 278 R -121509.79 -174929.42 -26580.37 80000.00 T= 8573.915 K progress 27.8 279 R -125024.97 -175317.68 -29707.29 80000.00 T= 8559.21 K progress 27.9 280 R -160113.56 -176196.33 -23917.23 40000.00 T= 8544.505 K progress 28.0 281 R -146186.77 -164383.58 -21803.18 40000.00 T= 8529.8 K progress 28.1 282 R -118298.02 -138092.29 -20205.73 40000.00 T= 8500.39 K progress 28.2 283 T -101598.14 -124883.38 -16714.76 40000.00 T= 8485.685 K progress 28.3 284 T -85324.20 -105602.53 -19721.67 40000.00 T= 8470.98 K progress 28.4 285 T -81315.11 -103036.69 -18278.42 40000.00 T= 8456.275 K progress 28.5 286 R -73785.51 -95507.10 -18278.42 40000.00 T= 8441.57 K progress 28.6 287 R -77975.47 -99697.05 -18278.42 40000.00 T= 8426.865 K progress 28.7 288 T -100513.08 -86529.74 -13983.34 0.00 T= 8412.16 K progress 28.8 289 R -70397.96 -96414.63 -13983.34 40000.00 T= 8397.455 K progress 28.9 290 R -96748.78 -83972.19 -12776.60 0.00 T= 8382.75 K progress 29.0 291 T -110861.11 -96877.77 -13983.34 0.00 T= 8368.045 K progress 29.1 292 T -126506.69 -109546.60 -16960.09 0.00 T= 8353.34 K progress 29.2 293 R -115228.52 -99785.57 -15442.95 0.00 T= 8338.635 K progress 29.3 294 R -115228.52 -99785.57 -15442.95 0.00 T= 8323.93 K progress 29.4 295 T -92686.03 -82028.15 -10657.89 0.00 T= 8309.225 K progress 29.5 296 T -104957.39 -86188.98 -18768.41 0.00 T= 8294.52 K progress 29.6 297 R -89869.06 -73767.01 -16102.05 0.00 T= 8279.815 K progress 29.7 298 R -88222.53 -72120.48 -16102.05 0.00 T= 8265.11 K progress 29.8 299 R -99006.29 -81444.62 -17561.66 0.00 T= 8250.405 K progress 29.9 300 R -104957.39 -86188.98 -18768.41 0.00 T= 8235.7 K progress 30.0 301 R -99006.29 -81444.62 -17561.66 0.00 T= 8220.995 K progress 30.1 302 R -113377.87 -94609.47 -18768.41 0.00 T= 8206.29 K progress 30.2 303 T -97374.71 -84748.36 -12626.36 0.00 T= 8191.585 K progress 30.3 304 R -100412.91 -84748.36 -15664.56 0.00 T= 8176.88 K progress 30.4 305 T -90658.66 -108564.80 -22093.86 40000.00 T= 8162.175 K progress 30.5 306 T -106141.14 -88832.35 -17308.79 0.00 T= 8147.47 K progress 30.6 307 R -115827.17 -98518.37 -17308.79 0.00 T= 8132.765 K progress 30.7 308 R -104660.35 -87351.56 -17308.79 0.00 T= 8118.06 K progress 30.8 309 R -104660.35 -87351.56 -17308.79 0.00 T= 8103.355 K progress 30.9 310 R -102045.35 -84736.55 -17308.79 0.00 T= 8088.65 K progress 31.0 311 T -89574.45 -73472.40 -16102.05 0.00 T= 8073.945 K progress 31.1 312 T -64793.79 -54883.33 -9910.46 0.00 T= 8059.24 K progress 31.2 313 T -78235.43 -68324.97 -9910.46 0.00 T= 8044.535 K progress 31.3 314 T -57350.33 -50765.32 -6585.01 0.00 T= 8029.83 K progress 31.4 315 T -57478.04 -50730.55 -6747.49 0.00 T= 8015.125 K progress 31.5 316 R -54526.07 -47778.58 -6747.49 0.00 T= 7985.715 K progress 31.6 317 R -54526.07 -47778.58 -6747.49 0.00 T= 7971.01 K progress 31.7 318 R -53528.45 -46780.95 -6747.49 0.00 T= 7956.305 K progress 31.8 319 R -53528.45 -46780.95 -6747.49 0.00 T= 7926.895 K progress 31.9 320 T -49406.33 -42658.84 -6747.49 0.00 T= 7912.19 K progress 32.0 321 R -54739.08 -47991.59 -6747.49 0.00 T= 7897.485 K progress 32.1 322 R -55978.44 -49230.94 -6747.49 0.00 T= 7882.78 K progress 32.2 323 R -57753.11 -51005.62 -6747.49 0.00 T= 7868.075 K progress 32.3 324 T -72033.50 -60753.81 -11279.69 0.00 T= 7853.37 K progress 32.4 325 R -77235.24 -65955.55 -11279.69 0.00 T= 7838.665 K progress 32.5 326 T -57173.03 -53913.48 -3259.56 0.00 T= 7794.55 K progress 32.6 327 T -56589.69 -49842.20 -6747.49 0.00 T= 7779.845 K progress 32.7 328 T -45097.18 -38349.68 -6747.49 0.00 T= 7750.435 K progress 32.8 329 T -33652.08 -26904.59 -6747.49 0.00 T= 7735.73 K progress 32.9 330 T -34034.99 -30547.05 -3487.94 0.00 T= 7721.025 K progress 33.0 331 T -34412.03 -27664.54 -6747.49 0.00 T= 7706.32 K progress 33.1 332 T -41684.94 -34937.45 -6747.49 0.00 T= 7691.615 K progress 33.2 333 T -51189.43 -44376.04 -6813.39 0.00 T= 7662.205 K progress 33.3 334 T -37455.25 -30707.76 -6747.49 0.00 T= 7647.5 K progress 33.4 335 T -39758.18 -36270.25 -3487.94 0.00 T= 7632.795 K progress 33.5 336 R -38853.28 -35365.34 -3487.94 0.00 T= 7618.09 K progress 33.6 337 T -45213.36 -38465.87 -6747.49 0.00 T= 7588.68 K progress 33.7 338 R -45345.89 -38598.39 -6747.49 0.00 T= 7573.975 K progress 33.8 339 T -40801.05 -37541.50 -3259.56 0.00 T= 7559.27 K progress 33.9 340 T -33115.31 -26367.82 -6747.49 0.00 T= 7544.565 K progress 34.0 341 T -37013.07 -33753.51 -3259.56 0.00 T= 7529.86 K progress 34.1 342 T -35487.62 -32228.07 -3259.56 0.00 T= 7500.45 K progress 34.2 343 R -32873.34 -29613.78 -3259.56 0.00 T= 7485.745 K progress 34.3 344 T -32549.17 -29289.62 -3259.56 0.00 T= 7471.04 K progress 34.4 345 R -34021.30 -30761.75 -3259.56 0.00 T= 7456.335 K progress 34.5 346 R -38718.36 -35458.81 -3259.56 0.00 T= 7441.63 K progress 34.6 347 T -29627.37 -26367.82 -3259.56 0.00 T= 7426.925 K progress 34.7 348 R -29032.93 -25773.38 -3259.56 0.00 T= 7412.22 K progress 34.8 349 T -52227.88 -48968.32 -3259.56 0.00 T= 7397.515 K progress 34.9 350 T -46396.03 -46396.03 0.00 0.00 T= 7368.105 K progress 35.0 351 T -42608.71 -39349.15 -3259.56 0.00 T= 7353.4 K progress 35.1 352 T -43473.42 -40213.87 -3259.56 0.00 T= 7338.695 K progress 35.2 353 R -37800.87 -34541.32 -3259.56 0.00 T= 7323.99 K progress 35.3 354 R -36014.61 -32755.05 -3259.56 0.00 T= 7309.285 K progress 35.4 355 R -38985.05 -35725.49 -3259.56 0.00 T= 7294.58 K progress 35.5 356 R -39606.42 -36346.86 -3259.56 0.00 T= 7279.875 K progress 35.6 357 T -49152.49 -40945.39 -8207.11 0.00 T= 7265.17 K progress 35.7 358 R -48974.89 -40767.79 -8207.11 0.00 T= 7250.465 K progress 35.8 359 R -51828.11 -43621.00 -8207.11 0.00 T= 7235.76 K progress 35.9 360 R -41190.01 -37930.45 -3259.56 0.00 T= 7221.055 K progress 36.0 361 T -41250.88 -34503.39 -6747.49 0.00 T= 7206.35 K progress 36.1 362 T -46254.17 -42994.62 -3259.56 0.00 T= 7191.645 K progress 36.2 363 R -44259.29 -40999.74 -3259.56 0.00 T= 7176.94 K progress 36.3 364 R -48021.63 -44762.08 -3259.56 0.00 T= 7162.235 K progress 36.4 365 T -48803.55 -45544.00 -3259.56 0.00 T= 7147.53 K progress 36.5 366 T -58104.33 -51356.83 -6747.49 0.00 T= 7132.825 K progress 36.6 367 R -68572.56 -61825.07 -6747.49 0.00 T= 7118.12 K progress 36.7 368 R -58104.33 -51356.83 -6747.49 0.00 T= 7103.415 K progress 36.8 369 R -60553.10 -53805.61 -6747.49 0.00 T= 7088.71 K progress 36.9 370 R -65431.96 -58684.47 -6747.49 0.00 T= 7074.005 K progress 37.0 371 T -74260.54 -64558.86 -9701.68 0.00 T= 7059.3 K progress 37.1 372 R -70913.06 -62766.74 -8146.32 0.00 T= 7044.595 K progress 37.2 373 R -70821.35 -61119.67 -9701.68 0.00 T= 7029.89 K progress 37.3 374 R -73008.16 -63306.47 -9701.68 0.00 T= 7000.48 K progress 37.4 375 R -77120.71 -67419.03 -9701.68 0.00 T= 6985.775 K progress 37.5 376 T -81086.76 -71385.08 -9701.68 0.00 T= 6971.07 K progress 37.6 377 R -86741.97 -77040.29 -9701.68 0.00 T= 6956.365 K progress 37.7 378 T -74117.21 -67842.67 -6274.54 0.00 T= 6941.66 K progress 37.8 379 T -77915.06 -71640.52 -6274.54 0.00 T= 6926.955 K progress 37.9 380 R -73068.44 -66793.91 -6274.54 0.00 T= 6897.545 K progress 38.0 381 R -62380.30 -60920.69 -1459.61 0.00 T= 6882.84 K progress 38.1 382 R -65055.91 -63596.30 -1459.61 0.00 T= 6868.135 K progress 38.2 383 R -63935.67 -60920.69 -3014.98 0.00 T= 6853.43 K progress 38.3 384 R -68065.54 -65050.56 -3014.98 0.00 T= 6838.725 K progress 38.4 385 T -82418.29 -76551.55 -5866.75 0.00 T= 6824.02 K progress 38.5 386 T -89677.08 -83810.33 -5866.75 0.00 T= 6809.315 K progress 38.6 387 T -78672.67 -75725.15 -2947.52 0.00 T= 6794.61 K progress 38.7 388 T -92680.71 -88273.58 -4407.13 0.00 T= 6779.905 K progress 38.8 389 R -85538.69 -79671.95 -5866.75 0.00 T= 6765.2 K progress 38.9 390 R -79503.82 -73637.07 -5866.75 0.00 T= 6750.495 K progress 39.0 391 R -79503.82 -73637.07 -5866.75 0.00 T= 6735.79 K progress 39.1 392 R -88851.79 -84444.66 -4407.13 0.00 T= 6706.38 K progress 39.2 393 R -97358.64 -92951.50 -4407.13 0.00 T= 6691.675 K progress 39.3 394 R -97051.12 -92643.99 -4407.13 0.00 T= 6676.97 K progress 39.4 395 R -88851.79 -84444.66 -4407.13 0.00 T= 6662.265 K progress 39.5 396 T -83501.56 -77725.58 -5775.98 0.00 T= 6647.56 K progress 39.6 397 R -96345.96 -87244.53 -9101.43 0.00 T= 6632.855 K progress 39.7 398 R -112084.75 -103234.96 -8849.78 0.00 T= 6603.445 K progress 39.8 399 R -112084.75 -103234.96 -8849.78 0.00 T= 6588.74 K progress 39.9 400 R -109446.95 -100597.17 -8849.78 0.00 T= 6574.035 K progress 40.0 Long traj 401 R -115410.20 -103234.96 -12175.24 0.00 T= 6559.33 K progress 40.1 402 R -131430.45 -117802.99 -13627.46 0.00 T= 6544.625 K progress 40.2 403 R -134473.34 -120845.89 -13627.46 0.00 T= 6529.92 K progress 40.3 404 R -131430.45 -117802.99 -13627.46 0.00 T= 6515.215 K progress 40.4 405 R -131430.45 -117802.99 -13627.46 0.00 T= 6500.51 K progress 40.5 406 R -134571.05 -120943.59 -13627.46 0.00 T= 6485.805 K progress 40.6 407 R -126288.19 -112660.74 -13627.46 0.00 T= 6471.1 K progress 40.7 408 R -126288.19 -112660.74 -13627.46 0.00 T= 6456.395 K progress 40.8 409 R -126288.19 -112660.74 -13627.46 0.00 T= 6441.69 K progress 40.9 410 R -118628.15 -108309.79 -10318.36 0.00 T= 6426.985 K progress 41.0 411 T -127067.59 -112410.40 -14657.20 0.00 T= 6412.28 K progress 41.1 412 T -88682.26 -84275.13 -4407.13 0.00 T= 6397.575 K progress 41.2 413 T -104621.77 -95771.98 -8849.78 0.00 T= 6382.87 K progress 41.3 414 R -119120.80 -105493.35 -13627.46 0.00 T= 6368.165 K progress 41.4 415 T -140608.38 -125838.13 -14770.25 0.00 T= 6353.46 K progress 41.5 416 R -130935.95 -117308.50 -13627.46 0.00 T= 6338.755 K progress 41.6 417 R -130041.03 -116413.57 -13627.46 0.00 T= 6324.05 K progress 41.7 418 R -130041.03 -116413.57 -13627.46 0.00 T= 6309.345 K progress 41.8 419 T -137733.72 -119577.23 -18156.49 0.00 T= 6294.64 K progress 41.9 420 T -116136.91 -134640.51 -21496.40 40000.00 T= 6279.935 K progress 42.0 421 T -88027.74 -113021.78 -15005.96 40000.00 T= 6235.82 K progress 42.1 422 R -88027.74 -113021.78 -15005.96 40000.00 T= 6221.115 K progress 42.2 423 R -124983.39 -116133.60 -8849.78 0.00 T= 6206.41 K progress 42.3 424 R -85027.99 -110022.04 -15005.96 40000.00 T= 6191.705 K progress 42.4 425 R -127239.09 -115542.23 -11696.86 0.00 T= 6177.0 K progress 42.5 426 T -96351.36 -124654.50 -11696.86 40000.00 T= 6147.59 K progress 42.6 427 T -88079.54 -111360.81 -16718.72 40000.00 T= 6132.885 K progress 42.7 428 T -88988.04 -113728.93 -15259.11 40000.00 T= 6118.18 K progress 42.8 429 R -83655.99 -111736.79 -11919.20 40000.00 T= 6103.475 K progress 42.9 430 R -78283.59 -106364.39 -11919.20 40000.00 T= 6088.77 K progress 43.0 431 T -122029.58 -150327.23 -11702.35 40000.00 T= 6074.065 K progress 43.1 432 R -126418.50 -153247.57 -13170.93 40000.00 T= 6059.36 K progress 43.2 433 R -133225.94 -156745.91 -16480.03 40000.00 T= 6015.245 K progress 43.3 434 R -133588.87 -157108.84 -16480.03 40000.00 T= 6000.54 K progress 43.4 435 R -131181.20 -154701.17 -16480.03 40000.00 T= 5985.835 K progress 43.5 436 R -130058.84 -156887.91 -13170.93 40000.00 T= 5971.13 K progress 43.6 437 R -75505.12 -135685.18 -19819.93 80000.00 T= 5956.425 K progress 43.7 438 R -29148.61 -130260.54 -18888.07 120000.00 T= 5941.72 K progress 43.8 439 R -47733.18 -145852.84 -21880.34 120000.00 T= 5927.015 K progress 43.9 440 R -53472.51 -153508.24 -19964.28 120000.00 T= 5897.605 K progress 44.0 441 T -40356.60 -139618.17 -20738.43 120000.00 T= 5838.785 K progress 44.1 442 R -40356.60 -139618.17 -20738.43 120000.00 T= 5824.08 K progress 44.2 443 R -44101.92 -141070.51 -23031.41 120000.00 T= 5809.375 K progress 44.3 444 T -20384.34 -121818.88 -18565.46 120000.00 T= 5794.67 K progress 44.4 445 R -13188.01 -119506.52 -13681.50 120000.00 T= 5779.965 K progress 44.5 446 R -60833.55 -120199.37 -20634.17 80000.00 T= 5765.26 K progress 44.6 447 R -60121.64 -119487.46 -20634.17 80000.00 T= 5750.555 K progress 44.7 448 R -13188.01 -119506.52 -13681.50 120000.00 T= 5721.145 K progress 44.8 449 R -52731.52 -116911.92 -15819.60 80000.00 T= 5677.03 K progress 44.9 450 T -79717.89 -131855.81 -27862.08 80000.00 T= 5662.325 K progress 45.0 451 T -91937.69 -137423.67 -34514.02 80000.00 T= 5632.915 K progress 45.1 452 R -99080.13 -143213.58 -35866.55 80000.00 T= 5618.21 K progress 45.2 453 R -95123.56 -140609.54 -34514.02 80000.00 T= 5588.8 K progress 45.3 454 T -34700.85 -129920.69 -24780.17 120000.00 T= 5574.095 K progress 45.4 455 R -22683.58 -119159.34 -23524.24 120000.00 T= 5559.39 K progress 45.5 456 R -18765.62 -116574.95 -22190.67 120000.00 T= 5544.685 K progress 45.6 457 T -126907.07 -138885.81 -28021.25 40000.00 T= 5529.98 K progress 45.7 458 R -81725.60 -133513.91 -28211.69 80000.00 T= 5500.57 K progress 45.8 459 T -169795.59 -146015.07 -23780.52 0.00 T= 5485.865 K progress 45.9 460 R -157490.07 -140101.64 -17388.43 0.00 T= 5471.16 K progress 46.0 461 R -95709.39 -114981.06 -20728.34 40000.00 T= 5456.455 K progress 46.1 462 T -69280.45 -130536.80 -18743.64 80000.00 T= 5427.045 K progress 46.2 463 R -69280.45 -130536.80 -18743.64 80000.00 T= 5397.635 K progress 46.3 464 R -69280.45 -130536.80 -18743.64 80000.00 T= 5382.93 K progress 46.4 465 T -84982.63 -139650.31 -25332.32 80000.00 T= 5353.52 K progress 46.5 466 R -84982.63 -139650.31 -25332.32 80000.00 T= 5309.405 K progress 46.6 467 T -73035.09 -124649.40 -28385.69 80000.00 T= 5279.995 K progress 46.7 468 R -75720.41 -127334.71 -28385.69 80000.00 T= 5250.585 K progress 46.8 469 R -75720.41 -127334.71 -28385.69 80000.00 T= 5235.88 K progress 46.9 470 R -135959.36 -144884.74 -31074.63 40000.00 T= 5221.175 K progress 47.0 471 T -187961.22 -147455.07 -40506.15 0.00 T= 5206.47 K progress 47.1 472 T -82594.01 -128369.01 -34225.00 80000.00 T= 5191.765 K progress 47.2 473 T -117720.11 -123464.30 -34255.81 40000.00 T= 5162.355 K progress 47.3 474 T -176562.18 -142147.65 -34414.53 0.00 T= 5147.65 K progress 47.4 475 T -178447.46 -141895.52 -36551.94 0.00 T= 5132.945 K progress 47.5 476 R -177776.27 -138267.43 -39508.84 0.00 T= 5118.24 K progress 47.6 477 R -159242.17 -126095.79 -33146.38 0.00 T= 5088.83 K progress 47.7 478 T -183553.19 -143947.88 -39605.32 0.00 T= 5074.125 K progress 47.8 479 T -180773.96 -136929.42 -43844.54 0.00 T= 5059.42 K progress 47.9 480 R -181912.61 -134742.62 -47170.00 0.00 T= 5044.715 K progress 48.0 481 R -181747.98 -137903.44 -43844.54 0.00 T= 5030.01 K progress 48.1 482 T -181625.45 -142020.14 -39605.32 0.00 T= 5015.305 K progress 48.2 483 T -163932.24 -130797.74 -33134.50 0.00 T= 5000.6 K progress 48.3 484 T -124278.30 -117108.31 -47170.00 40000.00 T= 4985.895 K progress 48.4 485 R -120652.39 -116946.58 -43705.80 40000.00 T= 4971.19 K progress 48.5 486 T -96052.04 -94423.41 -41628.63 40000.00 T= 4956.485 K progress 48.6 487 R -140357.61 -103119.71 -37237.90 0.00 T= 4941.78 K progress 48.7 488 T -153147.64 -127185.57 -25962.07 0.00 T= 4927.075 K progress 48.8 489 T -140153.79 -117202.74 -22951.04 0.00 T= 4912.37 K progress 48.9 490 T -146099.98 -123148.94 -22951.04 0.00 T= 4897.665 K progress 49.0 491 R -126852.34 -107226.75 -19625.59 0.00 T= 4882.96 K progress 49.1 492 R -130372.44 -110746.85 -19625.59 0.00 T= 4868.255 K progress 49.2 493 T -128926.05 -108876.70 -20049.34 0.00 T= 4853.55 K progress 49.3 494 R -130281.24 -117823.36 -12457.88 0.00 T= 4838.845 K progress 49.4 495 T -96408.21 -85764.41 -10643.80 0.00 T= 4824.14 K progress 49.5 496 T -127899.98 -113996.62 -13903.35 0.00 T= 4809.435 K progress 49.6 497 T -137088.06 -121522.39 -15565.67 0.00 T= 4765.32 K progress 49.7 498 T -129649.52 -113950.89 -15698.63 0.00 T= 4750.615 K progress 49.8 499 T -141197.67 -121396.76 -19800.91 0.00 T= 4735.91 K progress 49.9 500 T -132512.83 -111266.44 -21246.39 0.00 T= 4721.205 K progress 50.0 501 T -120129.18 -106225.83 -13903.35 0.00 T= 4706.5 K progress 50.1 502 R -120129.18 -106225.83 -13903.35 0.00 T= 4691.795 K progress 50.2 503 R -135730.89 -121827.53 -13903.35 0.00 T= 4677.09 K progress 50.3 504 T -108179.22 -100262.65 -7916.57 0.00 T= 4662.385 K progress 50.4 505 R -107914.25 -100215.34 -7698.91 0.00 T= 4647.68 K progress 50.5 506 T -134728.49 -121042.80 -13685.69 0.00 T= 4632.975 K progress 50.6 507 T -98776.46 -90859.89 -7916.57 0.00 T= 4618.27 K progress 50.7 508 R -96666.97 -89037.65 -7629.32 0.00 T= 4603.565 K progress 50.8 509 R -94113.56 -86414.65 -7698.91 0.00 T= 4588.86 K progress 50.9 510 R -90846.99 -83148.08 -7698.91 0.00 T= 4574.155 K progress 51.0 511 T -115275.19 -110028.19 -5247.00 0.00 T= 4559.45 K progress 51.1 512 T -115251.90 -102576.88 -12675.02 0.00 T= 4544.745 K progress 51.2 513 T -137999.71 -123743.92 -14255.79 0.00 T= 4515.335 K progress 51.3 514 R -139488.52 -125232.74 -14255.79 0.00 T= 4500.63 K progress 51.4 515 R -138138.95 -123883.17 -14255.79 0.00 T= 4485.925 K progress 51.5 516 T -136719.79 -124743.33 -11976.45 0.00 T= 4471.22 K progress 51.6 517 T -133653.73 -123309.49 -10344.23 0.00 T= 4456.515 K progress 51.7 518 R -144767.30 -124941.55 -19825.75 0.00 T= 4441.81 K progress 51.8 519 R -151543.24 -134755.69 -16787.55 0.00 T= 4427.105 K progress 51.9 520 T -148411.09 -134902.21 -13508.87 0.00 T= 4412.4 K progress 52.0 521 T -151989.34 -138147.93 -13841.41 0.00 T= 4397.695 K progress 52.1 522 R -84482.03 -107532.73 -16949.30 40000.00 T= 4382.99 K progress 52.2 523 R -156080.91 -140860.99 -15219.91 0.00 T= 4368.285 K progress 52.3 524 T -95074.88 -112597.99 -22476.89 40000.00 T= 4353.58 K progress 52.4 525 R -140178.42 -129375.21 -10803.21 0.00 T= 4338.875 K progress 52.5 526 R -134930.12 -126380.26 -8549.85 0.00 T= 4324.17 K progress 52.6 527 T -149846.00 -137066.76 -12779.25 0.00 T= 4309.465 K progress 52.7 528 T -138297.39 -160532.43 -17764.97 40000.00 T= 4294.76 K progress 52.8 529 T -160513.50 -176431.48 -24082.03 40000.00 T= 4280.055 K progress 52.9 530 R -159620.55 -175538.52 -24082.03 40000.00 T= 4250.645 K progress 53.0 531 T -153590.88 -171197.13 -22393.75 40000.00 T= 4235.94 K progress 53.1 532 R -153076.19 -170682.44 -22393.75 40000.00 T= 4221.235 K progress 53.2 533 R -168741.96 -179362.65 -29379.31 40000.00 T= 4191.825 K progress 53.3 534 T -200350.47 -195014.26 -45336.21 40000.00 T= 4177.12 K progress 53.4 535 T -233319.63 -230016.68 -43302.95 40000.00 T= 4118.3 K progress 53.5 536 T -218543.07 -185496.63 -33046.43 0.00 T= 4059.48 K progress 53.6 537 R -229367.58 -191617.73 -37749.85 0.00 T= 4030.07 K progress 53.7 538 R -223827.33 -189412.98 -34414.35 0.00 T= 4015.365 K progress 53.8 539 T -222520.05 -189636.16 -32883.88 0.00 T= 4000.66 K progress 53.9 540 T -220262.93 -180901.09 -39361.84 0.00 T= 3971.25 K progress 54.0 541 R -192729.65 -165317.01 -27412.63 0.00 T= 3956.545 K progress 54.1 542 T -200433.76 -170956.99 -29476.77 0.00 T= 3941.84 K progress 54.2 543 R -200538.46 -171061.69 -29476.77 0.00 T= 3912.43 K progress 54.3 544 R -191384.75 -165233.43 -26151.32 0.00 T= 3824.2 K progress 54.4 545 T -175617.35 -158790.45 -16826.90 0.00 T= 3809.495 K progress 54.5 546 T -169928.60 -146764.94 -23163.65 0.00 T= 3794.79 K progress 54.6 547 R -169928.60 -146764.94 -23163.65 0.00 T= 3780.085 K progress 54.7 548 R -196245.27 -170518.72 -25726.56 0.00 T= 3765.38 K progress 54.8 549 R -192900.44 -168832.72 -24067.72 0.00 T= 3735.97 K progress 54.9 550 R -233195.21 -196443.03 -36752.17 0.00 T= 3706.56 K progress 55.0 551 T -220675.68 -186961.63 -33714.06 0.00 T= 3691.855 K progress 55.1 552 R -199553.34 -202823.48 -36729.86 40000.00 T= 3677.15 K progress 55.2 553 R -198643.19 -201913.33 -36729.86 40000.00 T= 3647.74 K progress 55.3 554 T -220487.74 -178694.87 -41792.86 0.00 T= 3618.33 K progress 55.4 555 R -206781.19 -170638.66 -36142.53 0.00 T= 3603.625 K progress 55.5 556 T -240388.06 -202353.24 -38034.83 0.00 T= 3588.92 K progress 55.6 557 R -232767.43 -195945.59 -36821.84 0.00 T= 3544.805 K progress 55.7 558 R -240388.06 -202353.24 -38034.83 0.00 T= 3530.1 K progress 55.8 559 R -233386.88 -195352.05 -38034.83 0.00 T= 3515.395 K progress 55.9 560 T -251417.51 -207421.77 -43995.74 0.00 T= 3485.985 K progress 56.0 561 R -247740.72 -207848.46 -39892.26 0.00 T= 3427.165 K progress 56.1 562 T -186674.65 -217181.85 -49492.80 80000.00 T= 3397.755 K progress 56.2 563 R -236712.83 -222235.75 -54477.09 40000.00 T= 3383.05 K progress 56.3 564 T -209975.56 -235820.01 -54155.56 80000.00 T= 3368.345 K progress 56.4 565 R -201195.28 -230298.54 -50896.74 80000.00 T= 3353.64 K progress 56.5 566 R -222837.81 -242880.81 -59957.00 80000.00 T= 3324.23 K progress 56.6 567 T -195415.19 -222981.76 -52433.43 80000.00 T= 3265.41 K progress 56.7 568 R -215113.73 -236912.63 -58201.10 80000.00 T= 3250.705 K progress 56.8 569 R -195815.39 -223381.96 -52433.43 80000.00 T= 3133.065 K progress 56.9 570 T -217764.11 -237909.82 -59854.29 80000.00 T= 3118.36 K progress 57.0 571 R -205770.18 -233127.16 -52643.02 80000.00 T= 3088.95 K progress 57.1 572 R -218807.47 -238959.82 -59847.65 80000.00 T= 3074.245 K progress 57.2 573 R -244665.35 -228696.87 -55968.48 40000.00 T= 3044.835 K progress 57.3 574 T -201693.29 -233381.93 -48311.36 80000.00 T= 3030.13 K progress 57.4 575 T -212836.37 -209711.54 -43124.83 40000.00 T= 3000.72 K progress 57.5 576 T -226141.89 -190534.19 -35607.69 0.00 T= 2971.31 K progress 57.6 577 R -208563.20 -177412.47 -31150.73 0.00 T= 2941.9 K progress 57.7 578 T -196500.21 -195023.18 -41477.03 40000.00 T= 2927.195 K progress 57.8 579 T -225692.28 -192875.54 -32816.75 0.00 T= 2912.49 K progress 57.9 580 R -189625.59 -195698.42 -33927.17 40000.00 T= 2897.785 K progress 58.0 581 R -187210.11 -193282.94 -33927.17 40000.00 T= 2883.08 K progress 58.1 582 T -214917.96 -182160.71 -32757.25 0.00 T= 2868.375 K progress 58.2 583 R -218711.24 -185953.99 -32757.25 0.00 T= 2853.67 K progress 58.3 584 R -225613.21 -189996.27 -35616.94 0.00 T= 2824.26 K progress 58.4 585 T -237802.38 -202313.59 -35488.79 0.00 T= 2794.85 K progress 58.5 586 R -237443.23 -202250.87 -35192.36 0.00 T= 2750.735 K progress 58.6 587 R -218991.42 -189780.19 -29211.23 0.00 T= 2677.21 K progress 58.7 588 R -209122.01 -184696.90 -24425.12 0.00 T= 2662.505 K progress 58.8 589 T -202646.57 -175356.85 -27289.72 0.00 T= 2647.8 K progress 58.9 590 R -205702.84 -178413.13 -27289.72 0.00 T= 2633.095 K progress 59.0 591 T -180089.98 -186506.83 -33583.15 40000.00 T= 2618.39 K progress 59.1 592 T -152718.47 -232781.62 -39936.86 120000.00 T= 2603.685 K progress 59.2 593 T -149727.59 -223582.52 -46145.07 120000.00 T= 2588.98 K progress 59.3 594 T -184463.78 -189304.16 -35159.62 40000.00 T= 2559.57 K progress 59.4 595 T -194993.60 -165432.24 -29561.35 0.00 T= 2544.865 K progress 59.5 596 R -203563.68 -177342.24 -26221.45 0.00 T= 2530.16 K progress 59.6 597 R -198883.31 -172661.86 -26221.45 0.00 T= 2515.455 K progress 59.7 598 R -199007.56 -169446.20 -29561.35 0.00 T= 2441.93 K progress 59.8 599 R -224256.36 -187865.28 -36391.08 0.00 T= 2427.225 K progress 59.9 600 T -268145.50 -230826.05 -37319.44 0.00 T= 2412.52 K progress 60.0 Long traj 601 R -271776.82 -234457.38 -37319.44 0.00 T= 2383.11 K progress 60.1 602 R -267001.87 -229682.42 -37319.44 0.00 T= 2309.585 K progress 60.2 603 T -264936.09 -226592.12 -38343.97 0.00 T= 2250.765 K progress 60.3 604 R -262538.18 -224194.21 -38343.97 0.00 T= 2162.535 K progress 60.4 605 R -261678.44 -226372.67 -35305.77 0.00 T= 2103.715 K progress 60.5 606 R -258292.89 -222987.11 -35305.77 0.00 T= 2000.78 K progress 60.6 607 T -252638.10 -209846.57 -42791.53 0.00 T= 1912.55 K progress 60.7 608 R -246347.65 -203556.12 -42791.53 0.00 T= 1868.435 K progress 60.8 609 T -241280.55 -202339.09 -38941.46 0.00 T= 1853.73 K progress 60.9 610 R -252559.61 -212295.64 -40263.97 0.00 T= 1839.025 K progress 61.0 611 R -243496.10 -204554.64 -38941.46 0.00 T= 1824.32 K progress 61.1 612 R -243496.10 -204554.64 -38941.46 0.00 T= 1794.91 K progress 61.2 613 T -228066.16 -191469.61 -36596.55 0.00 T= 1780.205 K progress 61.3 614 R -236227.57 -193634.40 -42593.17 0.00 T= 1765.5 K progress 61.4 615 R -229122.93 -187852.27 -41270.66 0.00 T= 1750.795 K progress 61.5 616 R -230553.27 -189412.03 -41141.24 0.00 T= 1589.04 K progress 61.6 617 R -233747.47 -191982.46 -41765.01 0.00 T= 1544.925 K progress 61.7 618 T -256242.12 -211374.32 -44867.80 0.00 T= 1456.695 K progress 61.8 619 R -257916.08 -214113.26 -43802.82 0.00 T= 1441.99 K progress 61.9 620 R -248154.94 -206582.57 -41572.37 0.00 T= 1427.285 K progress 62.0 621 T -260395.81 -221615.13 -38780.68 0.00 T= 1412.58 K progress 62.1 622 T -245928.49 -208743.47 -37185.02 0.00 T= 1383.17 K progress 62.2 623 R -240475.41 -201533.95 -38941.46 0.00 T= 1353.76 K progress 62.3 624 T -236014.36 -205868.52 -30145.84 0.00 T= 1309.645 K progress 62.4 625 R -252278.11 -216404.87 -35873.24 0.00 T= 1280.235 K progress 62.5 626 R -223360.09 -198716.78 -24643.30 0.00 T= 1206.71 K progress 62.6 627 R -223410.34 -197702.05 -25708.28 0.00 T= 1103.775 K progress 62.7 628 R -242651.55 -213156.42 -29495.13 0.00 T= 1089.07 K progress 62.8 629 T -266355.71 -232074.46 -34281.25 0.00 T= 1074.365 K progress 62.9 630 R -264007.18 -229725.93 -34281.25 0.00 T= 1015.545 K progress 63.0 631 R -268753.62 -234472.37 -34281.25 0.00 T= 500.87 K progress 63.1 msg save long traj Save long msg save best.pdb msg save plot e_step.png Tue May 19 19:32:25 2026 ['prot-na_6577.pdb', 'prot-na_8716.pdb', 'prot-na_618.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_6577.pdb dir: /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/ file: prot-na_6577.pdb find `pwd` -iname prot-na_6577.pdb copy /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_6577.pdb to /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_6577/prot-na_6577.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_8716.pdb dir: /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/ file: prot-na_8716.pdb find `pwd` -iname prot-na_8716.pdb copy /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_8716.pdb to /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_8716/prot-na_8716.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_618.pdb dir: /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/ file: prot-na_618.pdb find `pwd` -iname prot-na_618.pdb copy /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878/prot-na_10/prot-na_618.pdb to /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/8ed59801-931e-417e-87a8-776d91cc0878//ref_struc/prot-na_618/prot-na_618.pdb run_mc::OK! = stderr empty 2026-05-19 19:40:55 npdock::MC (refinement) end 2026-05-19 19:40:55 npdock::OK 2026-05-19 19:40:55 Set finished status of 8ed59801-931e-417e-87a8-776d91cc0878