2026-05-20 14:14:03 NPdock start 2026-05-20 14:14:03 ver: server 2026-05-20 14:14:03 mode: 11111 2026-05-20 14:14:03 is RNA? 0 2026-05-20 14:14:03 Interface: prot: '' na: '' 2026-05-20 14:14:03 Curr dir:/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/ 2026-05-20 14:14:03 GRAMM in progress... 2026-05-20 14:14:03 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-05-20 14:49:04 GRAMM done 2026-05-20 14:49:04 DNP scoring in progress... 2026-05-20 14:49:04 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-05-20 14:49:04 QDV-DNP starts 2026-05-20 14:49:04 Show log every 100 structures 2026-05-20 14:49:04 QUASI-DNP starts 2026-05-20 14:49:05 na-prot_1000.pdb -594666.75145 2026-05-20 14:49:19 na-prot_94.pdb -600575.888645 2026-05-20 14:49:34 na-prot_194.pdb -838590.205313 2026-05-20 14:49:49 na-prot_294.pdb -269385.905045 2026-05-20 14:50:03 na-prot_394.pdb -722873.753048 2026-05-20 14:50:18 na-prot_494.pdb -942710.591242 2026-05-20 14:50:33 na-prot_594.pdb -798465.213254 2026-05-20 14:50:48 na-prot_694.pdb -561931.875111 2026-05-20 14:51:03 na-prot_794.pdb -999141.949283 2026-05-20 14:51:18 na-prot_894.pdb -583905.930593 2026-05-20 14:51:33 na-prot_994.pdb -579964.625381 2026-05-20 14:51:48 na-prot_1100.pdb -552572.756318 2026-05-20 14:52:03 na-prot_1200.pdb -564884.262153 2026-05-20 14:52:18 na-prot_1300.pdb -727857.904906 2026-05-20 14:52:34 na-prot_1400.pdb -917182.31851 2026-05-20 14:52:49 na-prot_1500.pdb -678599.605008 2026-05-20 14:53:05 na-prot_1600.pdb -888677.822587 2026-05-20 14:53:20 na-prot_1700.pdb -367415.552709 2026-05-20 14:53:36 na-prot_1800.pdb -404128.524532 2026-05-20 14:53:51 na-prot_1900.pdb -591362.974444 2026-05-20 14:54:07 na-prot_2000.pdb -1005860.03071 2026-05-20 14:54:22 na-prot_2100.pdb -621164.518431 2026-05-20 14:54:38 na-prot_2200.pdb -567671.677508 2026-05-20 14:54:53 na-prot_2300.pdb -923086.439119 2026-05-20 14:55:09 na-prot_2400.pdb -540783.232371 2026-05-20 14:55:24 na-prot_2500.pdb -574424.576906 2026-05-20 14:55:40 na-prot_2600.pdb -1008480.85502 2026-05-20 14:55:56 na-prot_2700.pdb -615768.078043 2026-05-20 14:56:12 na-prot_2800.pdb -866691.161505 2026-05-20 14:56:27 na-prot_2900.pdb -358321.920493 2026-05-20 14:56:43 na-prot_3000.pdb -500825.640662 2026-05-20 14:56:58 na-prot_3100.pdb -623634.861074 2026-05-20 14:57:14 na-prot_3200.pdb -715044.382469 2026-05-20 14:57:30 na-prot_3300.pdb -722819.996954 2026-05-20 14:57:45 na-prot_3400.pdb -804714.590902 2026-05-20 14:58:01 na-prot_3500.pdb -579183.894204 2026-05-20 14:58:17 na-prot_3600.pdb -509311.684182 2026-05-20 14:58:33 na-prot_3700.pdb -802041.741764 2026-05-20 14:58:48 na-prot_3800.pdb -279985.463992 2026-05-20 14:59:04 na-prot_3900.pdb -487434.321258 2026-05-20 14:59:20 na-prot_4000.pdb -544059.361107 2026-05-20 14:59:36 na-prot_4100.pdb -420248.486294 2026-05-20 14:59:51 na-prot_4200.pdb -395194.417915 2026-05-20 15:00:07 na-prot_4300.pdb -734624.612846 2026-05-20 15:00:23 na-prot_4400.pdb -673291.725004 2026-05-20 15:00:39 na-prot_4500.pdb -832548.712635 2026-05-20 15:00:54 na-prot_4600.pdb -446973.498875 2026-05-20 15:01:10 na-prot_4700.pdb -474724.494095 2026-05-20 15:01:26 na-prot_4800.pdb -562738.646272 2026-05-20 15:01:42 na-prot_4900.pdb -608099.768468 2026-05-20 15:01:58 na-prot_5000.pdb -430297.827129 2026-05-20 15:02:13 na-prot_5100.pdb -654917.181813 2026-05-20 15:02:29 na-prot_5200.pdb -411472.332014 2026-05-20 15:02:45 na-prot_5300.pdb -776221.009402 2026-05-20 15:03:02 na-prot_5400.pdb -413175.6446 2026-05-20 15:03:18 na-prot_5500.pdb -384819.771321 2026-05-20 15:03:34 na-prot_5600.pdb -459314.412135 2026-05-20 15:03:50 na-prot_5700.pdb -511030.797729 2026-05-20 15:04:06 na-prot_5800.pdb -849373.120386 2026-05-20 15:04:22 na-prot_5900.pdb -274545.168527 2026-05-20 15:04:38 na-prot_6000.pdb -712987.804001 2026-05-20 15:04:54 na-prot_6100.pdb -604969.498563 2026-05-20 15:05:10 na-prot_6200.pdb -170073.851401 2026-05-20 15:05:26 na-prot_6300.pdb -835533.287987 2026-05-20 15:05:42 na-prot_6400.pdb -409360.3864 2026-05-20 15:05:58 na-prot_6500.pdb -558124.347964 2026-05-20 15:06:13 na-prot_6600.pdb -850544.376363 2026-05-20 15:06:29 na-prot_6700.pdb -578958.092548 2026-05-20 15:06:45 na-prot_6800.pdb -514106.081655 2026-05-20 15:07:00 na-prot_6900.pdb -448883.441622 2026-05-20 15:07:16 na-prot_7000.pdb -409105.323682 2026-05-20 15:07:32 na-prot_7100.pdb -614916.566915 2026-05-20 15:07:48 na-prot_7200.pdb -170369.917458 2026-05-20 15:08:04 na-prot_7300.pdb -492214.301421 2026-05-20 15:08:20 na-prot_7400.pdb -621590.824636 2026-05-20 15:08:36 na-prot_7500.pdb -630222.386763 2026-05-20 15:08:52 na-prot_7600.pdb -521820.642654 2026-05-20 15:09:08 na-prot_7700.pdb -933729.761353 2026-05-20 15:09:24 na-prot_7800.pdb -512615.035561 2026-05-20 15:09:40 na-prot_7900.pdb -573130.816577 2026-05-20 15:09:56 na-prot_8000.pdb -310579.143439 2026-05-20 15:10:12 na-prot_8100.pdb -632541.667656 2026-05-20 15:10:27 na-prot_8200.pdb -434916.60916 2026-05-20 15:10:43 na-prot_8300.pdb -298642.993555 2026-05-20 15:10:59 na-prot_8400.pdb -404724.483531 2026-05-20 15:11:15 na-prot_8500.pdb -576779.01474 2026-05-20 15:11:31 na-prot_8600.pdb -688787.419838 2026-05-20 15:11:47 na-prot_8700.pdb -419937.543656 2026-05-20 15:12:02 na-prot_8800.pdb -527433.047103 2026-05-20 15:12:18 na-prot_8900.pdb -581152.613 2026-05-20 15:12:34 na-prot_9000.pdb -279152.153522 2026-05-20 15:12:50 na-prot_9100.pdb -492367.780745 2026-05-20 15:13:06 na-prot_9200.pdb -378797.380794 2026-05-20 15:13:22 na-prot_9300.pdb -509732.709992 2026-05-20 15:13:38 na-prot_9400.pdb -641908.574241 2026-05-20 15:13:54 na-prot_9500.pdb -481716.219981 2026-05-20 15:14:10 na-prot_9600.pdb -437693.127245 2026-05-20 15:14:26 na-prot_9700.pdb -405382.643536 2026-05-20 15:14:42 na-prot_9800.pdb -491115.385603 2026-05-20 15:14:58 na-prot_9900.pdb -393424.092145 2026-05-20 15:15:15 na-prot_10000.pdb -305753.052043 2026-05-20 15:15:31 na-prot_10100.pdb -603984.569271 2026-05-20 15:15:47 na-prot_10200.pdb -431045.090798 2026-05-20 15:16:03 na-prot_10300.pdb -190926.977479 2026-05-20 15:16:19 na-prot_10400.pdb -834588.730261 2026-05-20 15:16:35 na-prot_10500.pdb -651583.925084 2026-05-20 15:16:51 na-prot_10600.pdb -820364.744314 2026-05-20 15:17:07 na-prot_10700.pdb -480296.417678 2026-05-20 15:17:23 na-prot_10800.pdb -680075.05468 2026-05-20 15:17:39 na-prot_10900.pdb -351599.474751 2026-05-20 15:17:55 na-prot_11000.pdb -496267.487979 2026-05-20 15:18:11 na-prot_11100.pdb -545235.879262 2026-05-20 15:18:27 na-prot_11200.pdb -390175.345808 2026-05-20 15:18:43 na-prot_11300.pdb -526337.653573 2026-05-20 15:18:59 na-prot_11400.pdb -447636.355467 2026-05-20 15:19:14 na-prot_11500.pdb -488114.199869 2026-05-20 15:19:30 na-prot_11600.pdb -712514.055419 2026-05-20 15:19:46 na-prot_11700.pdb -476421.396269 2026-05-20 15:20:02 na-prot_11800.pdb -669208.992842 2026-05-20 15:20:18 na-prot_11900.pdb -734940.096387 2026-05-20 15:20:34 na-prot_12000.pdb -533926.490458 2026-05-20 15:20:49 na-prot_12100.pdb -599290.847793 2026-05-20 15:21:06 na-prot_12200.pdb -494154.757427 2026-05-20 15:21:21 na-prot_12300.pdb -644616.146824 2026-05-20 15:21:37 na-prot_12400.pdb -530690.937357 2026-05-20 15:21:53 na-prot_12500.pdb -970850.259601 2026-05-20 15:22:09 na-prot_12600.pdb -817873.036427 2026-05-20 15:22:25 na-prot_12700.pdb -253140.522953 2026-05-20 15:22:42 na-prot_12800.pdb -710109.409975 2026-05-20 15:22:59 na-prot_12900.pdb -592674.006682 2026-05-20 15:23:16 na-prot_13000.pdb -139833.870802 2026-05-20 15:23:32 na-prot_13100.pdb -723640.135386 2026-05-20 15:23:48 na-prot_13200.pdb -549417.041875 2026-05-20 15:24:04 na-prot_13300.pdb -500037.44737 2026-05-20 15:24:20 na-prot_13400.pdb -637364.035871 2026-05-20 15:24:36 na-prot_13500.pdb -434826.721516 2026-05-20 15:24:52 na-prot_13600.pdb -348945.457374 2026-05-20 15:25:08 na-prot_13700.pdb -743203.307668 2026-05-20 15:25:24 na-prot_13800.pdb -324683.426868 2026-05-20 15:25:40 na-prot_13900.pdb -429690.599485 2026-05-20 15:25:56 na-prot_14000.pdb -367006.009302 2026-05-20 15:26:12 na-prot_14100.pdb -524881.18527 2026-05-20 15:26:27 na-prot_14200.pdb -327673.980592 2026-05-20 15:26:43 na-prot_14300.pdb -665432.270613 2026-05-20 15:26:59 na-prot_14400.pdb -632661.053506 2026-05-20 15:27:15 na-prot_14500.pdb -681552.874187 2026-05-20 15:27:30 na-prot_14600.pdb -302485.138498 2026-05-20 15:27:46 na-prot_14700.pdb -571256.205667 2026-05-20 15:28:02 na-prot_14800.pdb -318556.418016 2026-05-20 15:28:18 na-prot_14900.pdb -458022.455058 2026-05-20 15:28:34 na-prot_15000.pdb -341382.940681 2026-05-20 15:28:49 na-prot_15100.pdb -321399.962311 2026-05-20 15:29:05 na-prot_15200.pdb -353096.998121 2026-05-20 15:29:21 na-prot_15300.pdb -400444.604619 2026-05-20 15:29:37 na-prot_15400.pdb -593190.383394 2026-05-20 15:29:52 na-prot_15500.pdb -475108.487499 2026-05-20 15:30:08 na-prot_15600.pdb -441215.119301 2026-05-20 15:30:24 na-prot_15700.pdb -346937.984965 2026-05-20 15:30:39 na-prot_15800.pdb -726346.745121 2026-05-20 15:30:55 na-prot_15900.pdb -1102525.14097 2026-05-20 15:31:11 na-prot_16000.pdb -738505.68316 2026-05-20 15:31:27 na-prot_16100.pdb -478527.463223 2026-05-20 15:31:42 na-prot_16200.pdb -403288.1172 2026-05-20 15:31:58 na-prot_16300.pdb -337193.793023 2026-05-20 15:32:14 na-prot_16400.pdb -611657.467833 2026-05-20 15:32:29 na-prot_16500.pdb -331040.609396 2026-05-20 15:32:45 na-prot_16600.pdb -810747.699878 2026-05-20 15:33:01 na-prot_16700.pdb -352061.74573 2026-05-20 15:33:17 na-prot_16800.pdb -572534.901394 2026-05-20 15:33:33 na-prot_16900.pdb -537118.887655 2026-05-20 15:33:49 na-prot_17000.pdb -281080.559839 2026-05-20 15:34:05 na-prot_17100.pdb -534459.65528 2026-05-20 15:34:21 na-prot_17200.pdb -289570.630732 2026-05-20 15:34:36 na-prot_17300.pdb -331265.975236 2026-05-20 15:34:52 na-prot_17400.pdb -228090.919743 2026-05-20 15:35:07 na-prot_17500.pdb -528048.470689 2026-05-20 15:35:23 na-prot_17600.pdb -443192.795458 2026-05-20 15:35:39 na-prot_17700.pdb -353549.709824 2026-05-20 15:35:54 na-prot_17800.pdb -566255.239885 2026-05-20 15:36:10 na-prot_17900.pdb -653598.105603 2026-05-20 15:36:26 na-prot_18000.pdb -490050.502925 2026-05-20 15:36:43 na-prot_18100.pdb -362503.395557 2026-05-20 15:36:59 na-prot_18200.pdb -393522.966041 2026-05-20 15:37:14 na-prot_18300.pdb -317243.738296 2026-05-20 15:37:30 na-prot_18400.pdb -390914.553778 2026-05-20 15:37:46 na-prot_18500.pdb -642107.447107 2026-05-20 15:38:02 na-prot_18600.pdb -338656.60999 2026-05-20 15:38:17 na-prot_18700.pdb -577628.160939 2026-05-20 15:38:33 na-prot_18800.pdb -790734.89428 2026-05-20 15:38:49 na-prot_18900.pdb -385243.807913 2026-05-20 15:39:05 na-prot_19000.pdb -406261.253576 2026-05-20 15:39:21 na-prot_19100.pdb -669956.113287 2026-05-20 15:39:36 na-prot_19200.pdb -525285.726491 2026-05-20 15:39:52 na-prot_19300.pdb -345458.649703 2026-05-20 15:40:08 na-prot_19400.pdb -583788.637733 2026-05-20 15:40:24 na-prot_19500.pdb -816678.337042 2026-05-20 15:40:40 na-prot_19600.pdb -675849.707079 2026-05-20 15:40:56 na-prot_19700.pdb -535552.990594 2026-05-20 15:41:12 na-prot_19800.pdb -496381.57316 2026-05-20 15:41:28 na-prot_19900.pdb -625534.27522 2026-05-20 15:41:43 na-prot_20000.pdb -562380.567312 2026-05-20 15:41:43 Varani starts 2026-05-20 15:41:44 na-prot_1000.pdb 160.117 2026-05-20 15:42:12 na-prot_94.pdb 299.938 2026-05-20 15:42:40 na-prot_194.pdb 367.692 2026-05-20 15:43:09 na-prot_294.pdb 193.944 2026-05-20 15:43:38 na-prot_394.pdb 151.286 2026-05-20 15:44:07 na-prot_494.pdb 367.306 2026-05-20 15:44:35 na-prot_594.pdb 419.516 2026-05-20 15:45:04 na-prot_694.pdb 308.986 2026-05-20 15:45:32 na-prot_794.pdb 216.349 2026-05-20 15:46:01 na-prot_894.pdb 247.878 2026-05-20 15:46:29 na-prot_994.pdb 86.832 2026-05-20 15:46:58 na-prot_1100.pdb 222.096 2026-05-20 15:47:27 na-prot_1200.pdb 143.671 2026-05-20 15:47:56 na-prot_1300.pdb 307.637 2026-05-20 15:48:25 na-prot_1400.pdb 251.117 2026-05-20 15:48:54 na-prot_1500.pdb 77.552 2026-05-20 15:49:22 na-prot_1600.pdb 266.556 2026-05-20 15:49:51 na-prot_1700.pdb 197.215 2026-05-20 15:50:20 na-prot_1800.pdb 120.217 2026-05-20 15:50:48 na-prot_1900.pdb 233.147 2026-05-20 15:51:17 na-prot_2000.pdb 348.581 2026-05-20 15:51:46 na-prot_2100.pdb 127.081 2026-05-20 15:52:14 na-prot_2200.pdb 303.535 2026-05-20 15:52:43 na-prot_2300.pdb 251.278 2026-05-20 15:53:12 na-prot_2400.pdb 265.865 2026-05-20 15:53:41 na-prot_2500.pdb 113.579 2026-05-20 15:54:09 na-prot_2600.pdb 314.246 2026-05-20 15:54:38 na-prot_2700.pdb 149.886 2026-05-20 15:55:06 na-prot_2800.pdb 360.308 2026-05-20 15:55:35 na-prot_2900.pdb 308.943 2026-05-20 15:56:04 na-prot_3000.pdb 80.582 2026-05-20 15:56:33 na-prot_3100.pdb 165.122 2026-05-20 15:57:01 na-prot_3200.pdb 175.511 2026-05-20 15:57:30 na-prot_3300.pdb 176.001 2026-05-20 15:57:59 na-prot_3400.pdb 418.083 2026-05-20 15:58:28 na-prot_3500.pdb 141.288 2026-05-20 15:58:56 na-prot_3600.pdb 222.939 2026-05-20 15:59:25 na-prot_3700.pdb 426.271 2026-05-20 15:59:54 na-prot_3800.pdb 404.685 2026-05-20 16:00:22 na-prot_3900.pdb 466.845 2026-05-20 16:00:51 na-prot_4000.pdb 207.713 2026-05-20 16:01:19 na-prot_4100.pdb 31.489 2026-05-20 16:01:48 na-prot_4200.pdb 392.156 2026-05-20 16:02:16 na-prot_4300.pdb 175.184 2026-05-20 16:02:45 na-prot_4400.pdb 183.389 2026-05-20 16:03:13 na-prot_4500.pdb 342.072 2026-05-20 16:03:42 na-prot_4600.pdb 387.429 2026-05-20 16:04:10 na-prot_4700.pdb 123.512 2026-05-20 16:04:39 na-prot_4800.pdb 279.779 2026-05-20 16:05:07 na-prot_4900.pdb 117.905 2026-05-20 16:05:36 na-prot_5000.pdb 197.596 2026-05-20 16:06:04 na-prot_5100.pdb 354.31 2026-05-20 16:06:33 na-prot_5200.pdb 234.947 2026-05-20 16:07:02 na-prot_5300.pdb 190.279 2026-05-20 16:07:29 na-prot_5400.pdb 412.635 2026-05-20 16:07:58 na-prot_5500.pdb 186.348 2026-05-20 16:08:26 na-prot_5600.pdb 271.309 2026-05-20 16:08:55 na-prot_5700.pdb 68.666 2026-05-20 16:09:23 na-prot_5800.pdb 196.003 2026-05-20 16:09:52 na-prot_5900.pdb 220.265 2026-05-20 16:10:20 na-prot_6000.pdb 247.942 2026-05-20 16:10:48 na-prot_6100.pdb 298.709 2026-05-20 16:11:17 na-prot_6200.pdb 188.132 2026-05-20 16:11:46 na-prot_6300.pdb 154.771 2026-05-20 16:12:15 na-prot_6400.pdb 256.886 2026-05-20 16:12:43 na-prot_6500.pdb 192.261 2026-05-20 16:13:12 na-prot_6600.pdb 210.986 2026-05-20 16:13:40 na-prot_6700.pdb 156.262 2026-05-20 16:14:09 na-prot_6800.pdb 246.459 2026-05-20 16:14:38 na-prot_6900.pdb 327.835 2026-05-20 16:15:06 na-prot_7000.pdb 276.179 2026-05-20 16:15:35 na-prot_7100.pdb 130.939 2026-05-20 16:16:03 na-prot_7200.pdb 247.562 2026-05-20 16:16:32 na-prot_7300.pdb 294.422 2026-05-20 16:17:00 na-prot_7400.pdb 147.606 2026-05-20 16:17:28 na-prot_7500.pdb 99.179 2026-05-20 16:17:57 na-prot_7600.pdb 256.286 2026-05-20 16:18:26 na-prot_7700.pdb 107.425 2026-05-20 16:18:54 na-prot_7800.pdb 153.927 2026-05-20 16:19:23 na-prot_7900.pdb 377.746 2026-05-20 16:19:52 na-prot_8000.pdb 172.258 2026-05-20 16:20:20 na-prot_8100.pdb 257.7 2026-05-20 16:20:49 na-prot_8200.pdb 224.703 2026-05-20 16:21:17 na-prot_8300.pdb 247.52 2026-05-20 16:21:47 na-prot_8400.pdb 224.665 2026-05-20 16:22:16 na-prot_8500.pdb 194.226 2026-05-20 16:22:44 na-prot_8600.pdb 276.561 2026-05-20 16:23:13 na-prot_8700.pdb 376.94 2026-05-20 16:23:41 na-prot_8800.pdb 285.455 2026-05-20 16:24:10 na-prot_8900.pdb 259.108 2026-05-20 16:24:39 na-prot_9000.pdb 156.594 2026-05-20 16:25:08 na-prot_9100.pdb 181.602 2026-05-20 16:25:36 na-prot_9200.pdb 180.223 2026-05-20 16:26:05 na-prot_9300.pdb 222.736 2026-05-20 16:26:33 na-prot_9400.pdb 229.942 2026-05-20 16:27:03 na-prot_9500.pdb 183.352 2026-05-20 16:27:31 na-prot_9600.pdb 243.164 2026-05-20 16:28:00 na-prot_9700.pdb -8.308 2026-05-20 16:28:29 na-prot_9800.pdb 191.415 2026-05-20 16:28:58 na-prot_9900.pdb 86.585 2026-05-20 16:29:26 na-prot_10000.pdb 252.06 2026-05-20 16:29:55 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2026-05-20 16:50:58 na-prot_14500.pdb 185.025 2026-05-20 16:51:27 na-prot_14600.pdb 178.009 2026-05-20 16:51:55 na-prot_14700.pdb 342.241 2026-05-20 16:52:24 na-prot_14800.pdb 394.11 2026-05-20 16:52:53 na-prot_14900.pdb 101.717 2026-05-20 16:53:22 na-prot_15000.pdb 212.386 2026-05-20 16:53:51 na-prot_15100.pdb 107.495 2026-05-20 16:54:20 na-prot_15200.pdb 279.676 2026-05-20 16:54:48 na-prot_15300.pdb 430.006 2026-05-20 16:55:17 na-prot_15400.pdb 139.95 2026-05-20 16:55:46 na-prot_15500.pdb 125.201 2026-05-20 16:56:14 na-prot_15600.pdb 197.19 2026-05-20 16:56:43 na-prot_15700.pdb 164.627 2026-05-20 16:57:12 na-prot_15800.pdb 238.042 2026-05-20 16:57:40 na-prot_15900.pdb 363.323 2026-05-20 16:58:09 na-prot_16000.pdb 161.12 2026-05-20 16:58:37 na-prot_16100.pdb 362.255 2026-05-20 16:59:05 na-prot_16200.pdb 113.758 2026-05-20 16:59:34 na-prot_16300.pdb 189.212 2026-05-20 17:00:03 na-prot_16400.pdb -102.621 2026-05-20 17:00:32 na-prot_16500.pdb 275.202 2026-05-20 17:01:00 na-prot_16600.pdb 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/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_18500.pdb -1.33347927803 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_18600.pdb 0.515314885704 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_18700.pdb -1.22773527102 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_18800.pdb -2.33345368428 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_18900.pdb -0.761080669361 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19000.pdb 0.388801421905 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19100.pdb -2.1498807341 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19200.pdb -1.02679958695 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19300.pdb 0.553002574758 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19400.pdb -0.297101051837 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19500.pdb -1.41217947064 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19600.pdb -1.12418143146 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19700.pdb -1.40768079568 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19800.pdb 0.295138079218 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19900.pdb -2.0689150938 2026-05-20 19:19:09 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_20000.pdb -0.733105825934 2026-05-20 19:19:09 [..]1920228048) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19994.pdb', -0.37017905820384805) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19995.pdb', -4.115825419837016) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19996.pdb', -3.7268069122175933) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19997.pdb', -1.0924549973499111) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19998.pdb', 0.6843841146398614) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_19999.pdb', 0.4409349873845787) ('/home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_20000.pdb', -0.7331058259341589) 15040.95user 1035.29system 4:30:04elapsed 99%CPU (0avgtext+0avgdata 228136maxresident)k 543968inputs+9924440outputs (35major+192002717minor)pagefaults 0swaps 2026-05-20 19:19:09 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-05-20 19:19:09 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-05-20 19:19:09 100 best scored structures 2026-05-20 19:19:09 1 na-prot_1927.pdb -6.16712322602 2026-05-20 19:19:09 2 na-prot_849.pdb -6.09371175577 2026-05-20 19:19:09 3 na-prot_2118.pdb -5.76236630696 2026-05-20 19:19:09 4 na-prot_2743.pdb -5.63070090056 2026-05-20 19:19:09 5 na-prot_3749.pdb -5.5459995022 2026-05-20 19:19:09 6 na-prot_1152.pdb -5.52425725507 2026-05-20 19:19:09 7 na-prot_19404.pdb -5.52125151005 2026-05-20 19:19:09 8 na-prot_7.pdb -5.36566650798 2026-05-20 19:19:09 9 na-prot_1861.pdb -5.34078013505 2026-05-20 19:19:09 10 na-prot_4081.pdb -5.2549554708 2026-05-20 19:19:09 11 na-prot_5432.pdb -5.25310683175 2026-05-20 19:19:09 12 na-prot_19318.pdb -5.24562948148 2026-05-20 19:19:09 13 na-prot_3750.pdb -5.18962847012 2026-05-20 19:19:09 14 na-prot_3125.pdb -5.17988089453 2026-05-20 19:19:09 15 na-prot_7034.pdb -5.14579830616 2026-05-20 19:19:09 16 na-prot_8598.pdb -5.11616875221 2026-05-20 19:19:09 17 na-prot_16142.pdb -5.07342615332 2026-05-20 19:19:09 18 na-prot_8794.pdb -5.05575068328 2026-05-20 19:19:09 19 na-prot_2536.pdb -5.01715708052 2026-05-20 19:19:09 20 na-prot_4508.pdb -5.01685886014 2026-05-20 19:19:09 21 na-prot_11221.pdb -4.98585139994 2026-05-20 19:19:09 22 na-prot_2590.pdb -4.97813282272 2026-05-20 19:19:09 23 na-prot_4103.pdb -4.97482467138 2026-05-20 19:19:09 24 na-prot_728.pdb -4.94413399418 2026-05-20 19:19:09 25 na-prot_274.pdb -4.93779525451 2026-05-20 19:19:09 26 na-prot_6029.pdb -4.92504544951 2026-05-20 19:19:09 27 na-prot_3653.pdb -4.91977486662 2026-05-20 19:19:09 28 na-prot_7033.pdb -4.90873529599 2026-05-20 19:19:09 29 na-prot_4309.pdb -4.90224512077 2026-05-20 19:19:09 30 na-prot_21.pdb -4.89966868077 2026-05-20 19:19:09 31 na-prot_646.pdb -4.89174328331 2026-05-20 19:19:09 32 na-prot_13274.pdb -4.89052034103 2026-05-20 19:19:09 33 na-prot_8169.pdb -4.88177209749 2026-05-20 19:19:09 34 na-prot_18999.pdb -4.86762832787 2026-05-20 19:19:09 35 na-prot_5887.pdb -4.80100468584 2026-05-20 19:19:09 36 na-prot_11056.pdb -4.79603729973 2026-05-20 19:19:09 37 na-prot_9376.pdb -4.79493766426 2026-05-20 19:19:09 38 na-prot_13618.pdb -4.79421388915 2026-05-20 19:19:09 39 na-prot_15976.pdb -4.79216772592 2026-05-20 19:19:09 40 na-prot_2085.pdb -4.79089379071 2026-05-20 19:19:09 41 na-prot_1635.pdb -4.75752643292 2026-05-20 19:19:09 42 na-prot_809.pdb -4.75423733694 2026-05-20 19:19:09 43 na-prot_2883.pdb -4.75316515063 2026-05-20 19:19:09 44 na-prot_987.pdb -4.75250378025 2026-05-20 19:19:09 45 na-prot_11006.pdb -4.74438840281 2026-05-20 19:19:09 46 na-prot_3.pdb -4.73140354574 2026-05-20 19:19:09 47 na-prot_35.pdb -4.72266426308 2026-05-20 19:19:09 48 na-prot_5190.pdb -4.72077659235 2026-05-20 19:19:09 49 na-prot_586.pdb -4.70312442011 2026-05-20 19:19:09 50 na-prot_13035.pdb -4.68878601573 2026-05-20 19:19:09 51 na-prot_8364.pdb -4.68780870492 2026-05-20 19:19:09 52 na-prot_10032.pdb -4.67841940031 2026-05-20 19:19:09 53 na-prot_8442.pdb -4.67282270613 2026-05-20 19:19:09 54 na-prot_4429.pdb -4.66976927841 2026-05-20 19:19:09 55 na-prot_1226.pdb -4.66065563524 2026-05-20 19:19:09 56 na-prot_11173.pdb -4.65802697321 2026-05-20 19:19:09 57 na-prot_3902.pdb -4.64792189513 2026-05-20 19:19:09 58 na-prot_2380.pdb -4.6314857796 2026-05-20 19:19:09 59 na-prot_750.pdb -4.62892285034 2026-05-20 19:19:09 60 na-prot_8391.pdb -4.62831349064 2026-05-20 19:19:09 61 na-prot_13470.pdb -4.62785459345 2026-05-20 19:19:09 62 na-prot_12619.pdb -4.6236552006 2026-05-20 19:19:09 63 na-prot_2183.pdb -4.62023517403 2026-05-20 19:19:09 64 na-prot_16767.pdb -4.61607898289 2026-05-20 19:19:09 65 na-prot_14960.pdb -4.6154164117 2026-05-20 19:19:09 66 na-prot_919.pdb -4.60527760901 2026-05-20 19:19:09 67 na-prot_4551.pdb -4.60353301579 2026-05-20 19:19:09 68 na-prot_7290.pdb -4.59898335227 2026-05-20 19:19:09 69 na-prot_14243.pdb -4.59798482881 2026-05-20 19:19:09 70 na-prot_8183.pdb -4.59207337303 2026-05-20 19:19:09 71 na-prot_17998.pdb -4.5724853298 2026-05-20 19:19:09 72 na-prot_8427.pdb -4.55942760653 2026-05-20 19:19:09 73 na-prot_19458.pdb -4.55909515 2026-05-20 19:19:09 74 na-prot_3868.pdb -4.55196986639 2026-05-20 19:19:09 75 na-prot_53.pdb -4.54989700997 2026-05-20 19:19:09 76 na-prot_13249.pdb -4.54462109712 2026-05-20 19:19:09 77 na-prot_7176.pdb -4.54066833313 2026-05-20 19:19:09 78 na-prot_14.pdb -4.5289198335 2026-05-20 19:19:09 79 na-prot_19760.pdb -4.51855622505 2026-05-20 19:19:09 80 na-prot_13854.pdb -4.51101824944 2026-05-20 19:19:09 81 na-prot_19203.pdb -4.50073873395 2026-05-20 19:19:09 82 na-prot_1352.pdb -4.4963222144 2026-05-20 19:19:09 83 na-prot_3529.pdb -4.49364329157 2026-05-20 19:19:09 84 na-prot_15833.pdb -4.48597813308 2026-05-20 19:19:09 85 na-prot_4742.pdb -4.47410713347 2026-05-20 19:19:09 86 na-prot_51.pdb -4.4606589171 2026-05-20 19:19:09 87 na-prot_2753.pdb -4.45462295956 2026-05-20 19:19:09 88 na-prot_12821.pdb -4.44472461472 2026-05-20 19:19:09 89 na-prot_727.pdb -4.44154848333 2026-05-20 19:19:09 90 na-prot_318.pdb -4.43585021863 2026-05-20 19:19:09 91 na-prot_16906.pdb -4.43515018187 2026-05-20 19:19:09 92 na-prot_3913.pdb -4.43306537494 2026-05-20 19:19:09 93 na-prot_1068.pdb -4.43171770154 2026-05-20 19:19:09 94 na-prot_2777.pdb -4.43163493175 2026-05-20 19:19:09 95 na-prot_10184.pdb -4.42733359995 2026-05-20 19:19:09 96 na-prot_8233.pdb -4.42563752953 2026-05-20 19:19:09 97 na-prot_1197.pdb -4.42351960707 2026-05-20 19:19:09 98 na-prot_2117.pdb -4.41890856477 2026-05-20 19:19:09 99 na-prot_132.pdb -4.41795135528 2026-05-20 19:19:09 100 na-prot_18897.pdb -4.40469832417 2026-05-20 19:19:09 Chains: A 2026-05-20 19:19:28 100 best scored structures 2026-05-20 19:19:28 GRAMM analysis selected for further analysis: prot-na_15 2026-05-20 19:19:28 Cluster #1 with 100 structures 2026-05-20 19:19:28 1 na-prot_1927.pdb -6.16712322602 2026-05-20 19:19:28 2 na-prot_849.pdb -6.09371175577 2026-05-20 19:19:28 3 na-prot_2118.pdb -5.76236630696 2026-05-20 19:19:28 4 na-prot_2743.pdb -5.63070090056 2026-05-20 19:19:28 5 na-prot_3749.pdb -5.5459995022 2026-05-20 19:19:28 6 na-prot_1152.pdb -5.52425725507 2026-05-20 19:19:28 7 na-prot_19404.pdb -5.52125151005 2026-05-20 19:19:28 8 na-prot_7.pdb -5.36566650798 2026-05-20 19:19:28 9 na-prot_1861.pdb -5.34078013505 2026-05-20 19:19:28 10 na-prot_4081.pdb -5.2549554708 2026-05-20 19:19:28 11 na-prot_5432.pdb -5.25310683175 2026-05-20 19:19:28 12 na-prot_19318.pdb -5.24562948148 2026-05-20 19:19:28 13 na-prot_3750.pdb -5.18962847012 2026-05-20 19:19:28 14 na-prot_3125.pdb -5.17988089453 2026-05-20 19:19:28 15 na-prot_7034.pdb -5.14579830616 2026-05-20 19:19:28 16 na-prot_8598.pdb -5.11616875221 2026-05-20 19:19:28 17 na-prot_16142.pdb -5.07342615332 2026-05-20 19:19:28 18 na-prot_8794.pdb -5.05575068328 2026-05-20 19:19:28 19 na-prot_2536.pdb -5.01715708052 2026-05-20 19:19:28 20 na-prot_4508.pdb -5.01685886014 2026-05-20 19:19:28 21 na-prot_11221.pdb -4.98585139994 2026-05-20 19:19:28 22 na-prot_2590.pdb -4.97813282272 2026-05-20 19:19:28 23 na-prot_4103.pdb -4.97482467138 2026-05-20 19:19:28 24 na-prot_728.pdb -4.94413399418 2026-05-20 19:19:28 25 na-prot_274.pdb -4.93779525451 2026-05-20 19:19:28 26 na-prot_6029.pdb -4.92504544951 2026-05-20 19:19:28 27 na-prot_3653.pdb -4.91977486662 2026-05-20 19:19:28 28 na-prot_7033.pdb -4.90873529599 2026-05-20 19:19:28 29 na-prot_4309.pdb -4.90224512077 2026-05-20 19:19:28 30 na-prot_21.pdb -4.89966868077 2026-05-20 19:19:28 31 na-prot_646.pdb -4.89174328331 2026-05-20 19:19:28 32 na-prot_13274.pdb -4.89052034103 2026-05-20 19:19:28 33 na-prot_8169.pdb -4.88177209749 2026-05-20 19:19:28 34 na-prot_18999.pdb -4.86762832787 2026-05-20 19:19:28 35 na-prot_5887.pdb -4.80100468584 2026-05-20 19:19:28 36 na-prot_11056.pdb -4.79603729973 2026-05-20 19:19:28 37 na-prot_9376.pdb -4.79493766426 2026-05-20 19:19:28 38 na-prot_13618.pdb -4.79421388915 2026-05-20 19:19:28 39 na-prot_15976.pdb -4.79216772592 2026-05-20 19:19:28 40 na-prot_2085.pdb -4.79089379071 2026-05-20 19:19:28 41 na-prot_1635.pdb -4.75752643292 2026-05-20 19:19:28 42 na-prot_809.pdb -4.75423733694 2026-05-20 19:19:28 43 na-prot_2883.pdb -4.75316515063 2026-05-20 19:19:28 44 na-prot_987.pdb -4.75250378025 2026-05-20 19:19:28 45 na-prot_11006.pdb -4.74438840281 2026-05-20 19:19:28 46 na-prot_3.pdb -4.73140354574 2026-05-20 19:19:28 47 na-prot_35.pdb -4.72266426308 2026-05-20 19:19:28 48 na-prot_5190.pdb -4.72077659235 2026-05-20 19:19:28 49 na-prot_586.pdb -4.70312442011 2026-05-20 19:19:28 50 na-prot_13035.pdb -4.68878601573 2026-05-20 19:19:28 51 na-prot_8364.pdb -4.68780870492 2026-05-20 19:19:28 52 na-prot_10032.pdb -4.67841940031 2026-05-20 19:19:28 53 na-prot_8442.pdb -4.67282270613 2026-05-20 19:19:28 54 na-prot_4429.pdb -4.66976927841 2026-05-20 19:19:28 55 na-prot_1226.pdb -4.66065563524 2026-05-20 19:19:28 56 na-prot_11173.pdb -4.65802697321 2026-05-20 19:19:28 57 na-prot_3902.pdb -4.64792189513 2026-05-20 19:19:28 58 na-prot_2380.pdb -4.6314857796 2026-05-20 19:19:28 59 na-prot_750.pdb -4.62892285034 2026-05-20 19:19:28 60 na-prot_8391.pdb -4.62831349064 2026-05-20 19:19:28 61 na-prot_13470.pdb -4.62785459345 2026-05-20 19:19:28 62 na-prot_12619.pdb -4.6236552006 2026-05-20 19:19:28 63 na-prot_2183.pdb -4.62023517403 2026-05-20 19:19:28 64 na-prot_16767.pdb -4.61607898289 2026-05-20 19:19:28 65 na-prot_14960.pdb -4.6154164117 2026-05-20 19:19:28 66 na-prot_919.pdb -4.60527760901 2026-05-20 19:19:28 67 na-prot_4551.pdb -4.60353301579 2026-05-20 19:19:28 68 na-prot_7290.pdb -4.59898335227 2026-05-20 19:19:28 69 na-prot_14243.pdb -4.59798482881 2026-05-20 19:19:28 70 na-prot_8183.pdb -4.59207337303 2026-05-20 19:19:28 71 na-prot_17998.pdb -4.5724853298 2026-05-20 19:19:28 72 na-prot_8427.pdb -4.55942760653 2026-05-20 19:19:28 73 na-prot_19458.pdb -4.55909515 2026-05-20 19:19:28 74 na-prot_3868.pdb -4.55196986639 2026-05-20 19:19:28 75 na-prot_53.pdb -4.54989700997 2026-05-20 19:19:28 76 na-prot_13249.pdb -4.54462109712 2026-05-20 19:19:28 77 na-prot_7176.pdb -4.54066833313 2026-05-20 19:19:28 78 na-prot_14.pdb -4.5289198335 2026-05-20 19:19:28 79 na-prot_19760.pdb -4.51855622505 2026-05-20 19:19:28 80 na-prot_13854.pdb -4.51101824944 2026-05-20 19:19:28 81 na-prot_19203.pdb -4.50073873395 2026-05-20 19:19:28 82 na-prot_1352.pdb -4.4963222144 2026-05-20 19:19:28 83 na-prot_3529.pdb -4.49364329157 2026-05-20 19:19:28 84 na-prot_15833.pdb -4.48597813308 2026-05-20 19:19:28 85 na-prot_4742.pdb -4.47410713347 2026-05-20 19:19:28 86 na-prot_51.pdb -4.4606589171 2026-05-20 19:19:28 87 na-prot_2753.pdb -4.45462295956 2026-05-20 19:19:28 88 na-prot_12821.pdb -4.44472461472 2026-05-20 19:19:28 89 na-prot_727.pdb -4.44154848333 2026-05-20 19:19:28 90 na-prot_318.pdb -4.43585021863 2026-05-20 19:19:28 91 na-prot_16906.pdb -4.43515018187 2026-05-20 19:19:28 92 na-prot_3913.pdb -4.43306537494 2026-05-20 19:19:28 93 na-prot_1068.pdb -4.43171770154 2026-05-20 19:19:28 94 na-prot_2777.pdb -4.43163493175 2026-05-20 19:19:28 95 na-prot_10184.pdb -4.42733359995 2026-05-20 19:19:28 96 na-prot_8233.pdb -4.42563752953 2026-05-20 19:19:28 97 na-prot_1197.pdb -4.42351960707 2026-05-20 19:19:28 98 na-prot_2117.pdb -4.41890856477 2026-05-20 19:19:28 99 na-prot_132.pdb -4.41795135528 2026-05-20 19:19:28 100 na-prot_18897.pdb -4.40469832417 2026-05-20 19:19:28 Sent to refinement: clusters_found|na-prot_1927.pdb 2026-05-20 19:19:28 Sent to refinement: clusters_found|na-prot_1927.pdb 2026-05-20 19:19:28 DARS clustering end 2026-05-20 19:19:28 MC (refinement) init 2026-05-20 19:19:28 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/ 2026-05-20 19:19:28 Refinement of #1 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/na-prot_1927.pdb 2026-05-20 19:19:28 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb 2026-05-20 19:24:07 start - parameters: File name /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 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 - -278182.10 -1089239.67 -268942.43 1080000.00 1 R -316197.23 -1113654.74 -282542.48 1080000.00 T= 15000.0 K progress 0.1 2 T -426902.46 -1080671.57 -266230.89 920000.00 T= 14985.295 K progress 0.2 3 R -383166.51 -1076405.29 -266761.22 960000.00 T= 14970.59 K progress 0.3 4 T -209483.19 -1174742.38 -274740.81 1240000.00 T= 14941.18 K progress 0.4 5 R -128654.84 -1144567.51 -264087.33 1280000.00 T= 14926.475 K progress 0.5 6 T -601133.78 -1121707.92 -279425.86 800000.00 T= 14911.77 K progress 0.6 7 R -531087.84 -1086317.24 -244770.59 800000.00 T= 14867.655 K progress 0.7 8 T -384290.10 -1054294.50 -249995.60 920000.00 T= 14823.54 K progress 0.8 9 T -459269.06 -1161708.52 -257560.53 960000.00 T= 14808.835 K progress 0.9 10 T -568986.27 -1116738.41 -292247.86 840000.00 T= 14794.13 K progress 1.0 11 R -539058.76 -1096662.56 -282396.20 840000.00 T= 14779.425 K progress 1.1 12 R -693626.52 -1095539.92 -278086.60 680000.00 T= 14764.72 K progress 1.2 13 T -825894.73 -998366.40 -227528.33 400000.00 T= 14676.49 K progress 1.3 14 T -913376.32 -962302.33 -231073.99 280000.00 T= 14632.375 K progress 1.4 15 T -890844.13 -941000.13 -229844.00 280000.00 T= 14617.67 K progress 1.5 16 T -821448.54 -925409.51 -216039.04 320000.00 T= 14602.965 K progress 1.6 17 T -887208.11 -950862.09 -216346.02 280000.00 T= 14573.555 K progress 1.7 18 R -887208.11 -950862.09 -216346.02 280000.00 T= 14514.735 K progress 1.8 19 T -839124.07 -870621.08 -208503.00 240000.00 T= 14485.325 K progress 1.9 20 T -848571.32 -877417.37 -211153.95 240000.00 T= 14470.62 K progress 2.0 21 R -821256.21 -861091.07 -200165.14 240000.00 T= 14455.915 K progress 2.1 22 T -786620.94 -922516.32 -224104.62 360000.00 T= 14441.21 K progress 2.2 23 R -737606.64 -915617.84 -221988.80 400000.00 T= 14352.98 K progress 2.3 24 T -711327.13 -979797.19 -251529.95 520000.00 T= 14338.275 K progress 2.4 25 T -862195.64 -1023216.53 -238979.12 400000.00 T= 14323.57 K progress 2.5 26 R -783043.66 -987907.64 -235136.02 440000.00 T= 14294.16 K progress 2.6 27 R -695697.49 -1016257.26 -239440.23 560000.00 T= 14264.75 K progress 2.7 28 T -642030.65 -887908.57 -194122.08 440000.00 T= 14250.045 K progress 2.8 29 T -646920.13 -1020417.43 -226502.70 600000.00 T= 14220.635 K progress 2.9 30 R -653457.26 -1024422.08 -229035.18 600000.00 T= 14205.93 K progress 3.0 31 R -673466.65 -1003439.25 -230027.40 560000.00 T= 14191.225 K progress 3.1 32 T -668204.58 -1058175.76 -250028.81 640000.00 T= 14147.11 K progress 3.2 33 R -699509.09 -1081964.01 -257545.08 640000.00 T= 14132.405 K progress 3.3 34 T -742319.79 -927946.77 -214373.02 400000.00 T= 14117.7 K progress 3.4 35 R -745117.96 -955812.71 -229305.25 440000.00 T= 14102.995 K progress 3.5 36 R -777466.65 -990151.55 -227315.10 440000.00 T= 14088.29 K progress 3.6 37 R -823559.07 -965797.10 -217761.97 360000.00 T= 13955.945 K progress 3.7 38 T -648428.78 -961656.39 -246772.38 560000.00 T= 13911.83 K progress 3.8 39 T -639124.57 -1025204.77 -253919.80 640000.00 T= 13897.125 K progress 3.9 40 R -551155.23 -1020871.93 -250283.30 720000.00 T= 13808.895 K progress 4.0 41 T -709834.98 -966126.59 -223708.38 480000.00 T= 13794.19 K progress 4.1 42 R -709374.16 -965030.64 -224343.52 480000.00 T= 13779.485 K progress 4.2 43 R -722640.78 -977197.22 -225443.56 480000.00 T= 13764.78 K progress 4.3 44 R -766939.20 -952161.96 -214777.24 400000.00 T= 13750.075 K progress 4.4 45 R -519403.70 -920326.69 -199077.01 600000.00 T= 13691.255 K progress 4.5 46 R -518587.99 -921085.55 -197502.44 600000.00 T= 13661.845 K progress 4.6 47 R -527956.49 -927576.91 -200379.58 600000.00 T= 13647.14 K progress 4.7 48 R -521360.85 -917221.44 -204139.41 600000.00 T= 13632.435 K progress 4.8 49 R -612301.36 -997349.31 -254952.04 640000.00 T= 13617.73 K progress 4.9 50 T -786074.24 -986801.21 -239273.03 440000.00 T= 13588.32 K progress 5.0 51 R -780946.18 -976912.90 -244033.29 440000.00 T= 13544.205 K progress 5.1 52 R -774135.84 -967479.18 -246656.65 440000.00 T= 13500.09 K progress 5.2 53 R -726018.21 -962291.32 -243726.89 480000.00 T= 13470.68 K progress 5.3 54 T -721120.12 -1060653.51 -260466.61 600000.00 T= 13455.975 K progress 5.4 55 T -765140.72 -961928.45 -243212.27 440000.00 T= 13411.86 K progress 5.5 56 T -631629.76 -1009465.50 -262164.26 640000.00 T= 13397.155 K progress 5.6 57 R -759341.89 -1059071.01 -260270.88 560000.00 T= 13382.45 K progress 5.7 58 R -710393.01 -1050351.48 -260041.52 600000.00 T= 13250.105 K progress 5.8 59 R -722104.71 -1070123.90 -251980.81 600000.00 T= 13220.695 K progress 5.9 60 R -673212.90 -1025588.42 -247624.48 600000.00 T= 13161.875 K progress 6.0 61 R -534461.91 -972571.65 -241890.26 680000.00 T= 13103.055 K progress 6.1 62 R -633507.95 -992637.48 -240870.47 600000.00 T= 13088.35 K progress 6.2 63 T -681088.44 -1140295.33 -260793.11 720000.00 T= 13073.645 K progress 6.3 64 T -727832.95 -1098924.06 -268908.89 640000.00 T= 13058.94 K progress 6.4 65 R -755547.62 -1118561.41 -276986.21 640000.00 T= 13044.235 K progress 6.5 66 T -524803.91 -1032788.35 -252015.55 760000.00 T= 13029.53 K progress 6.6 67 T -379104.22 -1144435.39 -234668.83 1000000.00 T= 13014.825 K progress 6.7 68 T -527208.35 -1112742.71 -254465.65 840000.00 T= 12970.71 K progress 6.8 69 T -571779.70 -1039633.42 -252146.28 720000.00 T= 12941.3 K progress 6.9 70 T -463195.68 -937409.67 -245786.01 720000.00 T= 12911.89 K progress 7.0 71 R -598073.38 -987524.60 -250548.78 640000.00 T= 12897.185 K progress 7.1 72 T -252833.14 -910240.33 -222592.81 880000.00 T= 12882.48 K progress 7.2 73 R -308497.39 -893899.11 -214598.27 800000.00 T= 12867.775 K progress 7.3 74 T -319881.46 -930929.04 -228952.42 840000.00 T= 12853.07 K progress 7.4 75 T -516506.03 -782354.74 -214151.28 480000.00 T= 12838.365 K progress 7.5 76 R -586743.32 -813938.54 -212804.78 440000.00 T= 12823.66 K progress 7.6 77 R -353502.36 -887949.36 -225553.00 760000.00 T= 12794.25 K progress 7.7 78 T -602597.89 -899641.23 -222956.65 520000.00 T= 12779.545 K progress 7.8 79 R -602016.82 -900534.24 -221482.59 520000.00 T= 12764.84 K progress 7.9 80 R -680882.92 -768847.17 -192035.75 280000.00 T= 12706.02 K progress 8.0 81 R -625113.46 -773173.96 -211939.50 360000.00 T= 12691.315 K progress 8.1 82 R -733570.75 -818097.96 -195472.79 280000.00 T= 12676.61 K progress 8.2 83 R -726289.03 -812428.42 -193860.60 280000.00 T= 12617.79 K progress 8.3 84 R -755731.35 -916143.05 -239588.30 400000.00 T= 12603.085 K progress 8.4 85 R -480801.16 -895173.26 -225627.90 640000.00 T= 12558.97 K progress 8.5 86 R -747215.45 -914028.24 -233187.21 400000.00 T= 12544.265 K progress 8.6 87 R -528516.66 -902888.77 -225627.90 600000.00 T= 12514.855 K progress 8.7 88 R -534065.40 -904753.90 -229311.50 600000.00 T= 12500.15 K progress 8.8 89 R -567358.00 -874339.46 -213018.54 520000.00 T= 12470.74 K progress 8.9 90 R -707516.98 -854211.39 -213305.59 360000.00 T= 12456.035 K progress 9.0 91 T -560759.79 -853657.54 -187102.25 480000.00 T= 12441.33 K progress 9.1 92 T -852705.26 -920985.16 -211720.10 280000.00 T= 12426.625 K progress 9.2 93 R -849387.31 -889387.74 -199999.57 240000.00 T= 12323.69 K progress 9.3 94 T -770615.95 -810883.47 -199732.48 240000.00 T= 12308.985 K progress 9.4 95 R -801043.43 -844619.52 -196423.91 240000.00 T= 12294.28 K progress 9.5 96 T -822112.79 -866885.08 -195227.71 240000.00 T= 12264.87 K progress 9.6 97 T -856090.20 -854876.83 -201213.37 200000.00 T= 12250.165 K progress 9.7 98 R -849780.86 -853202.04 -196578.82 200000.00 T= 12206.05 K progress 9.8 99 R -873355.20 -860303.87 -213051.33 200000.00 T= 12176.64 K progress 9.9 100 R -862069.83 -853762.71 -208307.12 200000.00 T= 12147.23 K progress 10.0 101 T -483661.53 -777523.72 -186137.81 480000.00 T= 12132.525 K progress 10.1 102 R -608512.77 -875748.50 -212764.27 480000.00 T= 12117.82 K progress 10.2 103 R -623993.32 -851333.78 -212659.55 440000.00 T= 12103.115 K progress 10.3 104 T -618925.72 -854041.78 -204883.95 440000.00 T= 12088.41 K progress 10.4 105 T -666962.97 -859183.56 -207779.42 400000.00 T= 12073.705 K progress 10.5 106 R -670926.33 -861635.18 -209291.15 400000.00 T= 12059.0 K progress 10.6 107 T -654813.63 -819443.13 -195370.50 360000.00 T= 12044.295 K progress 10.7 108 T -602271.79 -772010.96 -190260.83 360000.00 T= 12014.885 K progress 10.8 109 T -594510.67 -801853.51 -192657.16 400000.00 T= 12000.18 K progress 10.9 110 R -427386.95 -729034.34 -178352.61 480000.00 T= 11956.065 K progress 11.0 111 T -529179.97 -777184.80 -191995.18 440000.00 T= 11941.36 K progress 11.1 112 T -665316.29 -859579.66 -205736.62 400000.00 T= 11911.95 K progress 11.2 113 R -534456.59 -860550.89 -193905.69 520000.00 T= 11897.245 K progress 11.3 114 R -658040.12 -853868.48 -204171.64 400000.00 T= 11882.54 K progress 11.4 115 R -636181.02 -798673.42 -197507.60 360000.00 T= 11867.835 K progress 11.5 116 R -623478.05 -787324.71 -196153.34 360000.00 T= 11853.13 K progress 11.6 117 R -651502.84 -888724.30 -202778.54 440000.00 T= 11838.425 K progress 11.7 118 R -710160.81 -882786.83 -187373.99 360000.00 T= 11809.015 K progress 11.8 119 T -917789.46 -905199.47 -212590.00 200000.00 T= 11779.605 K progress 11.9 120 R -899484.40 -892414.11 -207070.29 200000.00 T= 11691.375 K progress 12.0 121 R -902998.37 -892850.70 -210147.67 200000.00 T= 11676.67 K progress 12.1 122 R -851470.72 -849663.41 -201807.31 200000.00 T= 11661.965 K progress 12.2 123 R -652645.15 -909525.83 -223119.32 480000.00 T= 11603.145 K progress 12.3 124 R -841729.52 -913134.20 -248595.32 320000.00 T= 11588.44 K progress 12.4 125 T -755584.91 -956316.43 -279268.48 480000.00 T= 11544.325 K progress 12.5 126 R -741841.50 -996562.67 -265278.83 520000.00 T= 11529.62 K progress 12.6 127 T -681735.96 -1017755.83 -263980.13 600000.00 T= 11485.505 K progress 12.7 128 R -673675.20 -1015621.92 -258053.28 600000.00 T= 11470.8 K progress 12.8 129 R -676485.65 -1017242.34 -259243.31 600000.00 T= 11456.095 K progress 12.9 130 T -767621.38 -988158.69 -259462.69 480000.00 T= 11323.75 K progress 13.0 131 R -831664.04 -1000767.88 -270896.16 440000.00 T= 11309.045 K progress 13.1 132 T -836336.30 -992130.74 -244205.56 400000.00 T= 11264.93 K progress 13.2 133 T -631724.74 -941323.61 -250401.13 560000.00 T= 11250.225 K progress 13.3 134 R -603513.74 -927365.72 -236148.02 560000.00 T= 11161.995 K progress 13.4 135 R -602573.95 -926425.93 -236148.02 560000.00 T= 11147.29 K progress 13.5 136 R -748947.35 -902908.08 -206039.26 360000.00 T= 11132.585 K progress 13.6 137 T -827477.60 -927619.12 -219858.48 320000.00 T= 11117.88 K progress 13.7 138 R -653378.64 -812218.36 -201160.28 360000.00 T= 11059.06 K progress 13.8 139 T -702098.99 -877992.51 -224106.48 400000.00 T= 11000.24 K progress 13.9 140 R -715874.89 -886293.94 -229580.95 400000.00 T= 10985.535 K progress 14.0 141 R -712197.62 -887376.28 -224821.34 400000.00 T= 10941.42 K progress 14.1 142 T -745068.76 -846046.36 -219022.40 320000.00 T= 10926.715 K progress 14.2 143 T -614281.23 -797561.44 -176719.79 360000.00 T= 10912.01 K progress 14.3 144 R -700880.32 -778753.97 -202126.35 280000.00 T= 10897.305 K progress 14.4 145 T -745156.48 -864895.83 -200260.66 320000.00 T= 10882.6 K progress 14.5 146 R -770359.18 -883746.52 -206612.66 320000.00 T= 10867.895 K progress 14.6 147 R -758819.11 -872189.98 -206629.13 320000.00 T= 10853.19 K progress 14.7 148 R -566715.95 -783032.41 -183683.54 400000.00 T= 10823.78 K progress 14.8 149 T -367417.16 -791117.15 -176300.01 600000.00 T= 10779.665 K progress 14.9 150 R -542447.72 -807020.03 -175427.70 440000.00 T= 10764.96 K progress 15.0 151 T -469111.85 -779228.96 -169882.90 480000.00 T= 10676.73 K progress 15.1 152 R -539910.46 -831839.40 -188071.06 480000.00 T= 10662.025 K progress 15.2 153 T -511498.77 -835071.78 -196426.99 520000.00 T= 10647.32 K progress 15.3 154 R -660331.07 -890733.69 -209597.37 440000.00 T= 10632.615 K progress 15.4 155 T -646858.26 -949864.55 -216993.71 520000.00 T= 10617.91 K progress 15.5 156 T -514021.25 -869062.62 -204958.63 560000.00 T= 10559.09 K progress 15.6 157 R -509994.06 -829920.04 -200074.03 520000.00 T= 10544.385 K progress 15.7 158 R -527112.18 -842305.85 -204806.33 520000.00 T= 10529.68 K progress 15.8 159 R -531137.57 -815406.89 -195730.68 480000.00 T= 10514.975 K progress 15.9 160 R -617810.36 -854981.31 -202829.04 440000.00 T= 10500.27 K progress 16.0 161 T -597423.60 -836578.58 -200845.02 440000.00 T= 10426.745 K progress 16.1 162 R -692796.60 -854388.95 -198407.65 360000.00 T= 10367.925 K progress 16.2 163 R -730642.52 -849115.27 -201527.25 320000.00 T= 10353.22 K progress 16.3 164 R -695145.13 -856737.48 -198407.65 360000.00 T= 10323.81 K progress 16.4 165 T -767278.18 -880652.47 -206625.72 320000.00 T= 10309.105 K progress 16.5 166 T -877498.73 -933113.34 -224385.40 280000.00 T= 10294.4 K progress 16.6 167 R -917481.78 -929177.12 -228304.66 240000.00 T= 10264.99 K progress 16.7 168 T -914165.27 -906867.65 -207297.62 200000.00 T= 10250.285 K progress 16.8 169 R -932622.20 -915291.89 -217330.32 200000.00 T= 10162.055 K progress 16.9 170 T -879721.90 -872670.88 -207051.02 200000.00 T= 10103.235 K progress 17.0 171 R -668308.04 -802629.16 -185678.88 320000.00 T= 10029.71 K progress 17.1 172 R -679786.47 -810948.04 -188838.44 320000.00 T= 10015.005 K progress 17.2 173 T -560364.59 -768416.51 -191948.08 400000.00 T= 10000.3 K progress 17.3 174 R -690419.24 -820455.40 -189963.84 320000.00 T= 9985.595 K progress 17.4 175 R -598085.24 -735626.07 -182459.17 320000.00 T= 9956.185 K progress 17.5 176 T -603153.42 -729138.43 -154014.99 280000.00 T= 9941.48 K progress 17.6 177 R -574988.42 -726227.71 -168760.71 320000.00 T= 9926.775 K progress 17.7 178 R -578001.13 -733075.45 -164925.67 320000.00 T= 9912.07 K progress 17.8 179 T -792571.44 -756604.86 -155966.58 120000.00 T= 9897.365 K progress 17.9 180 R -804070.20 -763390.88 -160679.32 120000.00 T= 9853.25 K progress 18.0 181 R -805130.39 -764999.04 -160131.35 120000.00 T= 9823.84 K progress 18.1 182 R -823040.81 -769084.91 -173955.90 120000.00 T= 9809.135 K progress 18.2 183 T -808620.43 -773284.80 -195335.63 160000.00 T= 9794.43 K progress 18.3 184 T -937342.92 -830294.84 -227048.08 120000.00 T= 9779.725 K progress 18.4 185 R -926974.14 -825913.35 -221060.79 120000.00 T= 9720.905 K progress 18.5 186 R -932645.55 -821588.72 -231056.83 120000.00 T= 9706.2 K progress 18.6 187 R -909765.23 -800786.24 -228978.99 120000.00 T= 9662.085 K progress 18.7 188 R -813772.74 -753776.26 -219996.48 160000.00 T= 9647.38 K progress 18.8 189 T -756444.03 -699591.06 -216852.97 160000.00 T= 9617.97 K progress 18.9 190 R -672159.35 -654399.78 -177759.58 160000.00 T= 9603.265 K progress 19.0 191 T -732642.61 -705035.01 -187607.60 160000.00 T= 9573.855 K progress 19.1 192 T -709478.54 -684375.05 -185103.49 160000.00 T= 9544.445 K progress 19.2 193 R -699289.78 -679037.64 -180252.14 160000.00 T= 9529.74 K progress 19.3 194 T -666138.27 -679760.24 -186378.03 200000.00 T= 9500.33 K progress 19.4 195 T -658085.29 -633713.15 -184372.15 160000.00 T= 9426.805 K progress 19.5 196 R -655513.42 -650240.34 -205273.08 200000.00 T= 9397.395 K progress 19.6 197 R -706993.89 -703796.23 -203197.65 200000.00 T= 9382.69 K progress 19.7 198 R -704702.70 -676036.69 -188666.01 160000.00 T= 9367.985 K progress 19.8 199 T -543802.31 -663389.35 -160412.96 280000.00 T= 9353.28 K progress 19.9 200 T -636152.27 -616777.20 -179375.07 160000.00 T= 9338.575 K progress 20.0 Long traj 201 T -614888.13 -606058.38 -168829.75 160000.00 T= 9323.87 K progress 20.1 202 R -650698.78 -634300.19 -176398.59 160000.00 T= 9309.165 K progress 20.2 203 T -509791.27 -544059.50 -165731.77 200000.00 T= 9294.46 K progress 20.3 204 R -512931.88 -547200.11 -165731.77 200000.00 T= 9279.755 K progress 20.4 205 R -661454.40 -600664.57 -180789.83 120000.00 T= 9265.05 K progress 20.5 206 T -555093.35 -659420.95 -175672.40 280000.00 T= 9235.64 K progress 20.6 207 T -568621.22 -547165.06 -141456.16 120000.00 T= 9220.935 K progress 20.7 208 T -515710.71 -472686.01 -123024.70 80000.00 T= 9206.23 K progress 20.8 209 R -518055.48 -511633.91 -126421.57 120000.00 T= 9191.525 K progress 20.9 210 T -429241.18 -555768.33 -153472.85 280000.00 T= 9176.82 K progress 21.0 211 T -558988.91 -514309.76 -124679.16 80000.00 T= 9162.115 K progress 21.1 212 R -537103.08 -498973.23 -118129.85 80000.00 T= 9147.41 K progress 21.2 213 R -538740.00 -500536.29 -118203.71 80000.00 T= 9132.705 K progress 21.3 214 T -499107.51 -546308.24 -152799.26 200000.00 T= 9118.0 K progress 21.4 215 R -476855.27 -531235.54 -145619.73 200000.00 T= 9088.59 K progress 21.5 216 T -480187.49 -534294.94 -145892.55 200000.00 T= 9073.885 K progress 21.6 217 T -472511.07 -491297.38 -141213.68 160000.00 T= 9059.18 K progress 21.7 218 R -449584.89 -471599.92 -137984.97 160000.00 T= 9015.065 K progress 21.8 219 T -496579.12 -542993.83 -153585.29 200000.00 T= 9000.36 K progress 21.9 220 R -455949.65 -535729.43 -160220.22 240000.00 T= 8970.95 K progress 22.0 221 T -393810.68 -518643.76 -155166.92 280000.00 T= 8956.245 K progress 22.1 222 T -507768.61 -515308.95 -152459.66 160000.00 T= 8941.54 K progress 22.2 223 R -518855.04 -522435.15 -156419.88 160000.00 T= 8882.72 K progress 22.3 224 T -523299.37 -504885.72 -138413.65 120000.00 T= 8779.785 K progress 22.4 225 T -522602.33 -498928.19 -143674.14 120000.00 T= 8765.08 K progress 22.5 226 R -514801.88 -487706.83 -147095.04 120000.00 T= 8720.965 K progress 22.6 227 R -516950.15 -491076.01 -145874.13 120000.00 T= 8706.26 K progress 22.7 228 T -475532.13 -586143.90 -169388.22 280000.00 T= 8588.62 K progress 22.8 229 R -490883.45 -599048.84 -171834.62 280000.00 T= 8573.915 K progress 22.9 230 T -620243.95 -571755.20 -168488.75 120000.00 T= 8559.21 K progress 23.0 231 T -605846.68 -540022.15 -145824.54 80000.00 T= 8529.8 K progress 23.1 232 T -643006.80 -577527.61 -145479.19 80000.00 T= 8515.095 K progress 23.2 233 T -606065.44 -566278.70 -159786.74 120000.00 T= 8485.685 K progress 23.3 234 T -622561.29 -560690.28 -141871.01 80000.00 T= 8470.98 K progress 23.4 235 T -688558.79 -601809.13 -166749.66 80000.00 T= 8456.275 K progress 23.5 236 R -662987.81 -589645.90 -153341.92 80000.00 T= 8441.57 K progress 23.6 237 R -686097.69 -606270.39 -159827.31 80000.00 T= 8426.865 K progress 23.7 238 R -649064.46 -579190.45 -149874.01 80000.00 T= 8397.455 K progress 23.8 239 T -577878.45 -547017.69 -150860.75 120000.00 T= 8382.75 K progress 23.9 240 R -596046.81 -559475.41 -156571.40 120000.00 T= 8368.045 K progress 24.0 241 R -491059.02 -541012.35 -150046.66 200000.00 T= 8338.635 K progress 24.1 242 T -592678.03 -533535.68 -139142.35 80000.00 T= 8323.93 K progress 24.2 243 T -548661.24 -493107.60 -135553.64 80000.00 T= 8309.225 K progress 24.3 244 R -564294.41 -505337.37 -138957.05 80000.00 T= 8294.52 K progress 24.4 245 R -585974.97 -530112.72 -135862.25 80000.00 T= 8265.11 K progress 24.5 246 R -585974.97 -530112.72 -135862.25 80000.00 T= 8235.7 K progress 24.6 247 R -516754.26 -565435.67 -151318.59 200000.00 T= 8220.995 K progress 24.7 248 T -544973.38 -519458.88 -145514.50 120000.00 T= 8191.585 K progress 24.8 249 R -580528.98 -546474.53 -154054.45 120000.00 T= 8162.175 K progress 24.9 250 T -592902.14 -640107.99 -192794.15 240000.00 T= 8118.06 K progress 25.0 251 R -627918.97 -665178.94 -202740.03 240000.00 T= 8059.24 K progress 25.1 252 R -629315.85 -666575.82 -202740.03 240000.00 T= 8044.535 K progress 25.2 253 R -594815.92 -641880.45 -192935.47 240000.00 T= 8029.83 K progress 25.3 254 T -614097.47 -681278.46 -212819.01 280000.00 T= 8000.42 K progress 25.4 255 R -654261.74 -720164.61 -214097.13 280000.00 T= 7985.715 K progress 25.5 256 R -668683.24 -701506.25 -207177.00 240000.00 T= 7971.01 K progress 25.6 257 T -784849.61 -740978.17 -203871.44 160000.00 T= 7956.305 K progress 25.7 258 R -792164.12 -751861.69 -200302.43 160000.00 T= 7912.19 K progress 25.8 259 R -762535.37 -726225.85 -196309.53 160000.00 T= 7882.78 K progress 25.9 260 T -767466.95 -778344.11 -229122.84 240000.00 T= 7823.96 K progress 26.0 261 T -817505.80 -756644.30 -220861.50 160000.00 T= 7809.255 K progress 26.1 262 R -822790.75 -802034.79 -220755.97 200000.00 T= 7794.55 K progress 26.2 263 T -789032.69 -772832.84 -216199.85 200000.00 T= 7735.73 K progress 26.3 264 R -728099.40 -756933.29 -211166.11 240000.00 T= 7721.025 K progress 26.4 265 R -870639.41 -796228.28 -194411.13 120000.00 T= 7706.32 K progress 26.5 266 R -803267.94 -768710.82 -194557.12 160000.00 T= 7618.09 K progress 26.6 267 R -763135.35 -771023.77 -192111.58 200000.00 T= 7573.975 K progress 26.7 268 R -702131.04 -738255.99 -203875.05 240000.00 T= 7559.27 K progress 26.8 269 R -869393.80 -784578.30 -204815.51 120000.00 T= 7544.565 K progress 26.9 270 T -808319.69 -728462.40 -199857.29 120000.00 T= 7515.155 K progress 27.0 271 T -825271.33 -790602.63 -194668.70 160000.00 T= 7485.745 K progress 27.1 272 R -817163.55 -783956.08 -193207.47 160000.00 T= 7368.105 K progress 27.2 273 R -833329.67 -824544.80 -208784.87 200000.00 T= 7323.99 K progress 27.3 274 R -822950.51 -789743.04 -193207.47 160000.00 T= 7294.58 K progress 27.4 275 R -845789.00 -828499.68 -217289.32 200000.00 T= 7279.875 K progress 27.5 276 R -791380.54 -813470.74 -217909.79 240000.00 T= 7250.465 K progress 27.6 277 T -731134.89 -828795.65 -222339.24 320000.00 T= 7206.35 K progress 27.7 278 R -737641.19 -825874.76 -231766.43 320000.00 T= 7191.645 K progress 27.8 279 T -871208.10 -808350.42 -222857.67 160000.00 T= 7176.94 K progress 27.9 280 T -818786.48 -745121.22 -193665.26 120000.00 T= 7162.235 K progress 28.0 281 R -714693.22 -757104.59 -197588.63 240000.00 T= 7103.415 K progress 28.1 282 R -758610.92 -766905.64 -191705.28 200000.00 T= 7088.71 K progress 28.2 283 R -767875.98 -736177.23 -191698.75 160000.00 T= 7029.89 K progress 28.3 284 R -743075.05 -719669.84 -183405.21 160000.00 T= 6926.955 K progress 28.4 285 R -707360.63 -736148.89 -211211.74 240000.00 T= 6868.135 K progress 28.5 286 R -693304.61 -723570.22 -209734.38 240000.00 T= 6824.02 K progress 28.6 287 R -658977.36 -700008.48 -198968.88 240000.00 T= 6809.315 K progress 28.7 288 R -714668.14 -741847.09 -212821.05 240000.00 T= 6794.61 K progress 28.8 289 R -724235.25 -755778.41 -208456.84 240000.00 T= 6706.38 K progress 28.9 290 R -704040.21 -730308.36 -213731.84 240000.00 T= 6662.265 K progress 29.0 291 R -682035.96 -715185.70 -206850.26 240000.00 T= 6647.56 K progress 29.1 292 R -689449.50 -730539.82 -198909.67 240000.00 T= 6632.855 K progress 29.2 293 R -685011.75 -717391.75 -207620.00 240000.00 T= 6618.15 K progress 29.3 294 T -626890.29 -717101.91 -189788.38 280000.00 T= 6588.74 K progress 29.4 295 R -726959.63 -753314.54 -213645.09 240000.00 T= 6574.035 K progress 29.5 296 R -731062.42 -732849.93 -198212.49 200000.00 T= 6559.33 K progress 29.6 297 R -676885.75 -681388.94 -195496.81 200000.00 T= 6529.92 K progress 29.7 298 T -787709.85 -828584.65 -239125.20 280000.00 T= 6471.1 K progress 29.8 299 R -874091.97 -885647.90 -228444.08 240000.00 T= 6441.69 K progress 29.9 300 R -877338.36 -882127.42 -235210.94 240000.00 T= 6382.87 K progress 30.0 301 T -749492.80 -781207.29 -208285.50 240000.00 T= 6294.64 K progress 30.1 302 T -771142.24 -759916.98 -211225.26 200000.00 T= 6279.935 K progress 30.2 303 T -757266.03 -814565.07 -222700.96 280000.00 T= 6250.525 K progress 30.3 304 R -785694.33 -804816.65 -220877.69 240000.00 T= 6221.115 K progress 30.4 305 T -728445.06 -798554.74 -209890.32 280000.00 T= 6103.475 K progress 30.5 306 R -742803.50 -808824.60 -213978.90 280000.00 T= 6044.655 K progress 30.6 307 R -799023.87 -798376.89 -200646.98 200000.00 T= 6015.245 K progress 30.7 308 R -802161.74 -801474.50 -200687.24 200000.00 T= 6000.54 K progress 30.8 309 T -872699.23 -813789.74 -218909.49 160000.00 T= 5971.13 K progress 30.9 310 R -874637.72 -815783.50 -218854.22 160000.00 T= 5794.67 K progress 31.0 311 R -844436.37 -784170.15 -220266.21 160000.00 T= 5647.62 K progress 31.1 312 R -846673.26 -788414.54 -218258.71 160000.00 T= 5632.915 K progress 31.2 313 R -868063.10 -811074.64 -216988.46 160000.00 T= 5574.095 K progress 31.3 314 R -811042.72 -761186.64 -209856.08 160000.00 T= 5559.39 K progress 31.4 315 T -804002.37 -716417.25 -207585.13 120000.00 T= 5544.685 K progress 31.5 316 R -825313.66 -733974.25 -211339.42 120000.00 T= 5515.275 K progress 31.6 317 R -824399.66 -741284.68 -203114.98 120000.00 T= 5500.57 K progress 31.7 318 R -822104.58 -736993.90 -205110.68 120000.00 T= 5456.455 K progress 31.8 319 R -829844.67 -744791.61 -205053.06 120000.00 T= 5441.75 K progress 31.9 320 T -792526.09 -755568.29 -196957.81 160000.00 T= 5427.045 K progress 32.0 321 T -796751.63 -756629.04 -200122.60 160000.00 T= 5412.34 K progress 32.1 322 R -798928.11 -714482.64 -204445.48 120000.00 T= 5338.815 K progress 32.2 323 R -775814.50 -739603.77 -196210.73 160000.00 T= 5177.06 K progress 32.3 324 T -799370.84 -746631.25 -212739.59 160000.00 T= 5162.355 K progress 32.4 325 T -797579.64 -720528.10 -197051.54 120000.00 T= 5088.83 K progress 32.5 326 R -814579.14 -731448.14 -203131.00 120000.00 T= 5044.715 K progress 32.6 327 R -792632.67 -745930.09 -206702.58 160000.00 T= 4985.895 K progress 32.7 328 R -791497.04 -750785.72 -200711.32 160000.00 T= 4927.075 K progress 32.8 329 T -767180.21 -735223.00 -191957.22 160000.00 T= 4912.37 K progress 32.9 330 R -732231.49 -743211.15 -189020.33 200000.00 T= 4868.255 K progress 33.0 331 R -741988.18 -746572.95 -195415.22 200000.00 T= 4824.14 K progress 33.1 332 R -753895.64 -783162.55 -210733.09 240000.00 T= 4765.32 K progress 33.2 333 R -718165.77 -747145.44 -211020.33 240000.00 T= 4750.615 K progress 33.3 334 R -715440.14 -747725.72 -207714.43 240000.00 T= 4735.91 K progress 33.4 335 R -726452.41 -762560.43 -203891.98 240000.00 T= 4721.205 K progress 33.5 336 R -746591.97 -750835.38 -195756.59 200000.00 T= 4706.5 K progress 33.6 337 R -777614.82 -745629.47 -191985.35 160000.00 T= 4618.27 K progress 33.7 338 T -772528.04 -738485.02 -194043.02 160000.00 T= 4603.565 K progress 33.8 339 R -739975.84 -746629.09 -193346.75 200000.00 T= 4588.86 K progress 33.9 340 R -774130.67 -744370.20 -189760.47 160000.00 T= 4574.155 K progress 34.0 341 T -777136.41 -705509.59 -191626.83 120000.00 T= 4485.925 K progress 34.1 342 R -746328.09 -715718.16 -190609.93 160000.00 T= 4471.22 K progress 34.2 343 T -758004.59 -786661.27 -211343.32 240000.00 T= 4456.515 K progress 34.3 344 R -818156.08 -761914.02 -216242.06 160000.00 T= 4382.99 K progress 34.4 345 R -772075.74 -759522.65 -212553.09 200000.00 T= 4368.285 K progress 34.5 346 T -763357.65 -792935.89 -210421.76 240000.00 T= 4338.875 K progress 34.6 347 R -768424.17 -787598.19 -220825.98 240000.00 T= 4221.235 K progress 34.7 348 T -663157.89 -679652.94 -183504.95 200000.00 T= 4162.415 K progress 34.8 349 R -620353.68 -711140.46 -189213.22 280000.00 T= 4147.71 K progress 34.9 350 R -597108.69 -658307.48 -178801.21 240000.00 T= 4133.005 K progress 35.0 351 R -594902.08 -656100.88 -178801.21 240000.00 T= 4103.595 K progress 35.1 352 R -713224.11 -697737.81 -175486.30 160000.00 T= 4059.48 K progress 35.2 353 T -752904.36 -751262.81 -201641.55 200000.00 T= 4030.07 K progress 35.3 354 R -758781.13 -756177.29 -202603.84 200000.00 T= 3883.02 K progress 35.4 355 R -721982.61 -748662.82 -213319.79 240000.00 T= 3838.905 K progress 35.5 356 R -738656.46 -778579.26 -200077.20 240000.00 T= 3750.675 K progress 35.6 357 T -782270.15 -771377.69 -210892.45 200000.00 T= 3706.56 K progress 35.7 358 R -776526.99 -770399.24 -206127.76 200000.00 T= 3368.345 K progress 35.8 359 R -739533.99 -736358.18 -203175.81 200000.00 T= 3309.525 K progress 35.9 360 T -805900.07 -815730.40 -230169.68 240000.00 T= 3250.705 K progress 36.0 361 R -828930.46 -833963.81 -234966.65 240000.00 T= 3191.885 K progress 36.1 362 R -779491.55 -793147.59 -226343.96 240000.00 T= 2868.375 K progress 36.2 363 R -753452.24 -764520.70 -228931.54 240000.00 T= 2824.26 K progress 36.3 364 R -753107.08 -764175.54 -228931.54 240000.00 T= 2750.735 K progress 36.4 365 T -738024.18 -764633.07 -213391.11 240000.00 T= 2691.915 K progress 36.5 366 R -705060.27 -773876.62 -211183.64 280000.00 T= 2647.8 K progress 36.6 367 R -728616.58 -799168.95 -209447.63 280000.00 T= 2633.095 K progress 36.7 368 R -718934.15 -787812.96 -211121.19 280000.00 T= 2530.16 K progress 36.8 369 T -635036.64 -790612.01 -204424.64 360000.00 T= 2471.34 K progress 36.9 370 R -637933.99 -821605.95 -216328.04 400000.00 T= 2441.93 K progress 37.0 371 T -696166.43 -776101.05 -200065.38 280000.00 T= 2427.225 K progress 37.1 372 T -692079.33 -766399.27 -205680.06 280000.00 T= 2412.52 K progress 37.2 373 T -700666.62 -728461.91 -212204.72 240000.00 T= 2309.585 K progress 37.3 374 R -719537.58 -746749.15 -212788.44 240000.00 T= 2280.175 K progress 37.4 375 R -765204.18 -788146.74 -217057.44 240000.00 T= 2221.355 K progress 37.5 376 R -790079.12 -809003.52 -221075.60 240000.00 T= 2191.945 K progress 37.6 377 R -788499.76 -805810.95 -222688.81 240000.00 T= 2118.42 K progress 37.7 378 R -808762.58 -827499.35 -221263.23 240000.00 T= 2089.01 K progress 37.8 379 R -843430.25 -822706.98 -220723.27 200000.00 T= 1986.075 K progress 37.9 380 R -847522.49 -825313.58 -222208.92 200000.00 T= 1868.435 K progress 38.0 Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 631, in change_atom_list, change_chains, change_chains1, axis, angle = rotation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 284, in rotation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 182, in deepcopy rv = reductor(2) MemoryError Wed May 20 19:19:28 2026 ['na-prot_1927.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/na-prot_1927.pdb dir: /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/ file: na-prot_1927.pdb find `pwd` -iname na-prot_1927.pdb copy /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67/prot-na_15/na-prot_1927.pdb to /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/41381c2a-3d81-4eac-863b-b9bf50f42b67//ref_struc/na-prot_1927/na-prot_1927.pdb run_mc::OK! = stderr empty 2026-05-20 19:24:07 npdock::MC (refinement) end 2026-05-20 19:24:07 npdock::OK 2026-05-20 19:24:07 Set finished status of 41381c2a-3d81-4eac-863b-b9bf50f42b67