2026-10-24 02:32:03 NPdock start 2026-10-24 02:32:03 ver: v1.2-23-gfce5bd3-dirty 2026-10-24 02:32:03 mode: None 2026-10-24 02:32:03 is RNA? False 2026-10-24 02:32:03 Interface: prot: '' na: '' 2026-10-24 02:32:03 Curr dir:/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/ 2026-10-24 02:32:03 GRAMM in progress... 2026-10-24 02:32:03 timeout 72h python /home/rpdock/run_gramm//run_gramm1.py -d 5000 -p prot.pdb -r na.pdb -pi '' -ri '' -n '1' -pf '*' -rf '*' 2026-10-24 03:05:53 GRAMM done 2026-10-24 03:05:53 DNP scoring in progress... 2026-10-24 03:05:53 timeout 72h python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-10-24 03:05:53 QDV-DNP starts 2026-10-24 03:05:53 Show log every 100 structures 2026-10-24 03:05:53 QUASI-DNP starts 2026-10-24 03:05:53 prot-na_3289.pdb -585801.307839 2026-10-24 03:06:13 prot-na_2461.pdb -715480.752085 2026-10-24 03:06:32 prot-na_4603.pdb -847685.57245 2026-10-24 03:06:52 prot-na_4163.pdb -593825.891358 2026-10-24 03:07:11 prot-na_946.pdb -826112.320089 2026-10-24 03:07:29 prot-na_3914.pdb -822098.77141 2026-10-24 03:07:47 prot-na_4064.pdb -787384.276757 2026-10-24 03:08:05 prot-na_3773.pdb -438117.99125 2026-10-24 03:08:24 prot-na_770.pdb -352795.412497 2026-10-24 03:08:43 prot-na_2980.pdb -722002.744477 2026-10-24 03:09:01 prot-na_2105.pdb -698548.509758 2026-10-24 03:09:19 prot-na_3390.pdb -539018.775337 2026-10-24 03:09:38 prot-na_284.pdb -564213.050042 2026-10-24 03:09:57 prot-na_4161.pdb -533016.570726 2026-10-24 03:10:16 prot-na_965.pdb -701739.185295 2026-10-24 03:10:35 prot-na_752.pdb -463101.679013 2026-10-24 03:10:54 prot-na_3896.pdb -734441.831497 2026-10-24 03:11:13 prot-na_1113.pdb -699092.335803 2026-10-24 03:11:33 prot-na_2066.pdb -698817.034315 2026-10-24 03:11:52 prot-na_1284.pdb -584006.961679 2026-10-24 03:12:11 prot-na_4817.pdb -433349.781176 2026-10-24 03:12:30 prot-na_3136.pdb -447308.333988 2026-10-24 03:12:49 prot-na_278.pdb -574264.230158 2026-10-24 03:13:09 prot-na_4044.pdb -563967.183295 2026-10-24 03:13:28 prot-na_3431.pdb -697915.387367 2026-10-24 03:13:47 prot-na_2393.pdb -590428.755556 2026-10-24 03:14:06 prot-na_227.pdb -753801.502012 2026-10-24 03:14:25 prot-na_4800.pdb -364883.097755 2026-10-24 03:14:45 prot-na_4578.pdb -328376.428464 2026-10-24 03:15:04 prot-na_2304.pdb -421917.697113 2026-10-24 03:15:22 prot-na_596.pdb -588112.350753 2026-10-24 03:15:41 prot-na_4245.pdb -621148.630734 2026-10-24 03:16:00 prot-na_1765.pdb -554381.001634 2026-10-24 03:16:19 prot-na_4106.pdb -392181.421679 2026-10-24 03:16:38 prot-na_327.pdb -596953.708606 2026-10-24 03:16:58 prot-na_3403.pdb -413767.369744 2026-10-24 03:17:17 prot-na_2017.pdb -547524.914982 2026-10-24 03:17:36 prot-na_3317.pdb -419033.603234 2026-10-24 03:17:55 prot-na_416.pdb -965671.729071 2026-10-24 03:18:15 prot-na_529.pdb -519718.363133 2026-10-24 03:18:34 prot-na_337.pdb -534030.443063 2026-10-24 03:18:53 prot-na_1470.pdb -637663.045619 2026-10-24 03:19:12 prot-na_1158.pdb -729659.8231 2026-10-24 03:19:32 prot-na_2030.pdb -601403.379308 2026-10-24 03:19:51 prot-na_1537.pdb -873464.61153 2026-10-24 03:20:10 prot-na_4443.pdb -464909.274604 2026-10-24 03:20:30 prot-na_2296.pdb -626899.888567 2026-10-24 03:20:49 prot-na_3664.pdb -486399.382942 2026-10-24 03:21:09 prot-na_1568.pdb -474728.306612 2026-10-24 03:21:28 prot-na_4150.pdb -579733.812382 2026-10-24 03:21:48 prot-na_3014.pdb -475161.812606 2026-10-24 03:21:48 Varani starts 2026-10-24 03:21:48 prot-na_3289.pdb 656.908 2026-10-24 03:22:13 prot-na_2461.pdb 172.599 2026-10-24 03:22:39 prot-na_4603.pdb 374.701 2026-10-24 03:23:05 prot-na_4163.pdb 205.001 2026-10-24 03:23:31 prot-na_946.pdb 80.524 2026-10-24 03:23:58 prot-na_3914.pdb 273.701 2026-10-24 03:24:24 prot-na_4064.pdb 200.924 2026-10-24 03:24:50 prot-na_3773.pdb 157.19 2026-10-24 03:25:16 prot-na_770.pdb 206.583 2026-10-24 03:25:42 prot-na_2980.pdb 216.054 2026-10-24 03:26:09 prot-na_2105.pdb 328.122 2026-10-24 03:26:35 prot-na_3390.pdb 82.406 2026-10-24 03:27:01 prot-na_284.pdb 174.455 2026-10-24 03:27:27 prot-na_4161.pdb 179.809 2026-10-24 03:27:54 prot-na_965.pdb 47.33 2026-10-24 03:28:22 prot-na_752.pdb 308.341 2026-10-24 03:28:50 prot-na_3896.pdb 490.669 2026-10-24 03:29:17 prot-na_1113.pdb 172.137 2026-10-24 03:29:43 prot-na_2066.pdb 98.63 2026-10-24 03:30:09 prot-na_1284.pdb 37.331 2026-10-24 03:30:36 prot-na_4817.pdb 121.003 2026-10-24 03:31:02 prot-na_3136.pdb 176.591 2026-10-24 03:31:28 prot-na_278.pdb 165.373 2026-10-24 03:31:54 prot-na_4044.pdb 190.264 2026-10-24 03:32:21 prot-na_3431.pdb 96.262 2026-10-24 03:32:47 prot-na_2393.pdb 273.361 2026-10-24 03:33:13 prot-na_227.pdb 144.043 2026-10-24 03:33:40 prot-na_4800.pdb 162.545 2026-10-24 03:34:07 prot-na_4578.pdb 297.359 2026-10-24 03:34:34 prot-na_2304.pdb 337.185 2026-10-24 03:35:00 prot-na_596.pdb 323.036 2026-10-24 03:35:27 prot-na_4245.pdb 70.815 2026-10-24 03:35:53 prot-na_1765.pdb 345.226 2026-10-24 03:36:19 prot-na_4106.pdb 112.116 2026-10-24 03:36:45 prot-na_327.pdb 162.833 2026-10-24 03:37:11 prot-na_3403.pdb 167.517 2026-10-24 03:37:37 prot-na_2017.pdb 338.329 2026-10-24 03:38:03 prot-na_3317.pdb 272.608 2026-10-24 03:38:29 prot-na_416.pdb 250.673 2026-10-24 03:38:56 prot-na_529.pdb 303.331 2026-10-24 03:39:22 prot-na_337.pdb 253.975 2026-10-24 03:39:48 prot-na_1470.pdb 168.215 2026-10-24 03:40:14 prot-na_1158.pdb 170.806 2026-10-24 03:40:41 prot-na_2030.pdb 285.38 2026-10-24 03:41:07 prot-na_1537.pdb 96.956 2026-10-24 03:41:33 prot-na_4443.pdb 38.458 2026-10-24 03:41:59 prot-na_2296.pdb 328.453 2026-10-24 03:42:25 prot-na_3664.pdb 163.608 2026-10-24 03:42:51 prot-na_1568.pdb 166.169 2026-10-24 03:43:18 prot-na_4150.pdb 51.361 2026-10-24 03:43:43 prot-na_3014.pdb 176.224 2026-10-24 03:43:43 DFIRE starts 2026-10-24 03:43:44 prot-na_3289.pdb -71.675447 2026-10-24 03:44:18 prot-na_2461.pdb -54.886094 2026-10-24 03:44:53 prot-na_4603.pdb -85.965049 2026-10-24 03:45:28 prot-na_4163.pdb -56.501865 2026-10-24 03:46:03 prot-na_946.pdb -82.404980 2026-10-24 03:46:38 prot-na_3914.pdb -77.271639 2026-10-24 03:47:13 prot-na_4064.pdb -69.681366 2026-10-24 03:47:49 prot-na_3773.pdb -45.051661 2026-10-24 03:48:24 prot-na_770.pdb -37.000603 2026-10-24 03:49:00 prot-na_2980.pdb -64.227089 2026-10-24 03:49:35 prot-na_2105.pdb -59.122685 2026-10-24 03:50:09 prot-na_3390.pdb -52.818934 2026-10-24 03:50:44 prot-na_284.pdb -55.892019 2026-10-24 03:51:19 prot-na_4161.pdb -48.064786 2026-10-24 03:51:54 prot-na_965.pdb -62.802248 2026-10-24 03:52:29 prot-na_752.pdb -42.796667 2026-10-24 03:53:04 prot-na_3896.pdb -72.430695 2026-10-24 03:53:39 prot-na_1113.pdb -69.334299 2026-10-24 03:54:14 prot-na_2066.pdb -59.157904 2026-10-24 03:54:49 prot-na_1284.pdb -55.125354 2026-10-24 03:55:23 prot-na_4817.pdb -50.221926 2026-10-24 03:55:59 prot-na_3136.pdb -36.976384 2026-10-24 03:56:34 prot-na_278.pdb -58.988653 2026-10-24 03:57:09 prot-na_4044.pdb -49.535070 2026-10-24 03:57:45 prot-na_3431.pdb -79.600939 2026-10-24 03:58:20 prot-na_2393.pdb -64.723366 2026-10-24 03:58:55 prot-na_227.pdb -81.697656 2026-10-24 03:59:30 prot-na_4800.pdb -30.651174 2026-10-24 04:00:06 prot-na_4578.pdb -35.042834 2026-10-24 04:00:40 prot-na_2304.pdb -58.217542 2026-10-24 04:01:16 prot-na_596.pdb -55.123695 2026-10-24 04:01:51 prot-na_4245.pdb -64.571620 2026-10-24 04:02:26 prot-na_1765.pdb -44.977030 2026-10-24 04:03:00 prot-na_4106.pdb -40.959940 2026-10-24 04:03:36 prot-na_327.pdb -52.969825 2026-10-24 04:04:11 prot-na_3403.pdb -40.588428 2026-10-24 04:04:46 prot-na_2017.pdb -53.821265 2026-10-24 04:05:21 prot-na_3317.pdb -36.228057 2026-10-24 04:05:57 prot-na_416.pdb -88.729995 2026-10-24 04:06:32 prot-na_529.pdb -65.597875 2026-10-24 04:07:08 prot-na_337.pdb -69.753688 2026-10-24 04:07:42 prot-na_1470.pdb -49.064230 2026-10-24 04:08:17 prot-na_1158.pdb -69.156810 2026-10-24 04:08:53 prot-na_2030.pdb -49.036552 2026-10-24 04:09:27 prot-na_1537.pdb -91.866694 2026-10-24 04:10:02 prot-na_4443.pdb -39.352745 2026-10-24 04:10:37 prot-na_2296.pdb -63.395486 2026-10-24 04:11:12 prot-na_3664.pdb -54.195277 2026-10-24 04:11:47 prot-na_1568.pdb -38.221017 2026-10-24 04:12:22 prot-na_4150.pdb -52.526537 2026-10-24 04:12:57 prot-na_3014.pdb -41.614165 2026-10-24 04:12:57 QDV-DNP (meta-scoring) starts 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2461.pdb -1.69535398582 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4603.pdb -3.53563367024 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4163.pdb -1.52298328419 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_946.pdb -3.93128983344 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3914.pdb -3.14150427571 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4064.pdb -2.74128702885 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3773.pdb -0.602651116983 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_770.pdb 0.192545634463 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2980.pdb -2.23146573888 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2105.pdb -1.59537212201 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3390.pdb -1.46317116237 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_284.pdb -1.50155670178 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4161.pdb -0.91350602816 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_965.pdb -2.48621950767 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_752.pdb -0.150106972467 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3896.pdb -2.17507761709 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1113.pdb -2.63380332793 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2066.pdb -2.1209415644 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1284.pdb -1.79629415617 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4817.pdb -1.02238852555 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3136.pdb -0.0345870118535 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_278.pdb -1.74617741608 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4044.pdb -1.04045055142 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3431.pdb -3.49050670042 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2393.pdb -1.91073847919 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_227.pdb -3.61660212707 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4800.pdb 0.495887985195 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4578.pdb 0.571564072399 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2304.pdb -1.044690063 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_596.pdb -1.15234339495 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4245.pdb -2.41412715508 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1765.pdb -0.366688911407 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4106.pdb -0.354001643779 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_327.pdb -1.38838856246 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3403.pdb -0.239625758952 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2017.pdb -0.96160281472 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3317.pdb 0.282117844274 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_416.pdb -4.20314695114 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_529.pdb -1.78086355064 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_337.pdb -2.19521597355 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1470.pdb -1.18431710759 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1158.pdb -2.67686504553 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2030.pdb -0.854028158675 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1537.pdb -4.60632976465 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4443.pdb -0.537870957112 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_2296.pdb -1.75844305999 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3664.pdb -1.28082848194 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1568.pdb -0.188019565496 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4150.pdb -1.58346711174 2026-10-24 04:12:57 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3014.pdb -0.392531113422 2026-10-24 04:12:57 [..]1246421d/prot-na_15/prot-na_2742.pdb', -1.3190375180795533) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3426.pdb', -1.422321920168295) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_90.pdb', -2.0472113117476245) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3648.pdb', -0.3770570194531128) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4746.pdb', -0.32575744348185415) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3381.pdb', 0.006416545034641924) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_4936.pdb', 0.2443158088677951) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1707.pdb', -0.9554807585880327) ('/home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_3014.pdb', -0.392531113421949) 2026-10-24 04:12:57 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-10-24 04:12:57 timeout 72h python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-10-24 04:12:57 100 best scored structures 2026-10-24 04:12:57 1 prot-na_28.pdb -6.10149750332 2026-10-24 04:12:57 2 prot-na_79.pdb -6.03200198556 2026-10-24 04:12:57 3 prot-na_1642.pdb -5.80635978492 2026-10-24 04:12:57 4 prot-na_3525.pdb -5.50048797989 2026-10-24 04:12:57 5 prot-na_1428.pdb -5.41918693866 2026-10-24 04:12:57 6 prot-na_598.pdb -5.36075051526 2026-10-24 04:12:57 7 prot-na_1851.pdb -5.26330402 2026-10-24 04:12:57 8 prot-na_1392.pdb -5.22898006675 2026-10-24 04:12:57 9 prot-na_530.pdb -5.19359448594 2026-10-24 04:12:57 10 prot-na_771.pdb -5.19296982186 2026-10-24 04:12:57 11 prot-na_4981.pdb -5.08573856112 2026-10-24 04:12:57 12 prot-na_3558.pdb -5.04752967096 2026-10-24 04:12:57 13 prot-na_1900.pdb -4.99959535222 2026-10-24 04:12:57 14 prot-na_4331.pdb -4.98129566405 2026-10-24 04:12:57 15 prot-na_1123.pdb -4.9767035629 2026-10-24 04:12:57 16 prot-na_2051.pdb -4.9634011235 2026-10-24 04:12:57 17 prot-na_2156.pdb -4.96022215253 2026-10-24 04:12:57 18 prot-na_407.pdb -4.93835597185 2026-10-24 04:12:57 19 prot-na_605.pdb -4.93667306799 2026-10-24 04:12:57 20 prot-na_659.pdb -4.9181254698 2026-10-24 04:12:57 21 prot-na_3147.pdb -4.83106480339 2026-10-24 04:12:57 22 prot-na_2380.pdb -4.77115562041 2026-10-24 04:12:57 23 prot-na_2634.pdb -4.76061272556 2026-10-24 04:12:57 24 prot-na_1384.pdb -4.71028081663 2026-10-24 04:12:57 25 prot-na_512.pdb -4.70982868564 2026-10-24 04:12:57 26 prot-na_1452.pdb -4.68976413991 2026-10-24 04:12:57 27 prot-na_433.pdb -4.65323452574 2026-10-24 04:12:57 28 prot-na_2541.pdb -4.64607545218 2026-10-24 04:12:57 29 prot-na_4099.pdb -4.63771415188 2026-10-24 04:12:57 30 prot-na_2074.pdb -4.62281226898 2026-10-24 04:12:57 31 prot-na_1537.pdb -4.60632976465 2026-10-24 04:12:57 32 prot-na_1155.pdb -4.58072253085 2026-10-24 04:12:57 33 prot-na_52.pdb -4.53826680996 2026-10-24 04:12:57 34 prot-na_1459.pdb -4.5044614367 2026-10-24 04:12:57 35 prot-na_878.pdb -4.48969285034 2026-10-24 04:12:57 36 prot-na_4899.pdb -4.46149141761 2026-10-24 04:12:57 37 prot-na_1376.pdb -4.45378114026 2026-10-24 04:12:57 38 prot-na_4752.pdb -4.4304302362 2026-10-24 04:12:57 39 prot-na_1965.pdb -4.42803880558 2026-10-24 04:12:57 40 prot-na_619.pdb -4.42483322093 2026-10-24 04:12:57 41 prot-na_2465.pdb -4.42084432576 2026-10-24 04:12:57 42 prot-na_3469.pdb -4.40656849082 2026-10-24 04:12:57 43 prot-na_1121.pdb -4.39658069332 2026-10-24 04:12:57 44 prot-na_2362.pdb -4.3736920598 2026-10-24 04:12:57 45 prot-na_3107.pdb -4.36711605284 2026-10-24 04:12:57 46 prot-na_2040.pdb -4.36152281717 2026-10-24 04:12:57 47 prot-na_954.pdb -4.3593935668 2026-10-24 04:12:57 48 prot-na_809.pdb -4.35820633669 2026-10-24 04:12:57 49 prot-na_3519.pdb -4.33905388571 2026-10-24 04:12:57 50 prot-na_927.pdb -4.33770579317 2026-10-24 04:12:57 51 prot-na_2000.pdb -4.33302495014 2026-10-24 04:12:57 52 prot-na_858.pdb -4.30773674806 2026-10-24 04:12:57 53 prot-na_1327.pdb -4.29555746474 2026-10-24 04:12:57 54 prot-na_2211.pdb -4.26948772715 2026-10-24 04:12:57 55 prot-na_652.pdb -4.26716305197 2026-10-24 04:12:57 56 prot-na_945.pdb -4.26656254028 2026-10-24 04:12:57 57 prot-na_9.pdb -4.26213520267 2026-10-24 04:12:57 58 prot-na_309.pdb -4.25454650468 2026-10-24 04:12:57 59 prot-na_1170.pdb -4.247400487 2026-10-24 04:12:57 60 prot-na_3812.pdb -4.24699016523 2026-10-24 04:12:57 61 prot-na_921.pdb -4.24549735206 2026-10-24 04:12:57 62 prot-na_99.pdb -4.24392669003 2026-10-24 04:12:57 63 prot-na_1445.pdb -4.23854859674 2026-10-24 04:12:57 64 prot-na_383.pdb -4.23387999383 2026-10-24 04:12:57 65 prot-na_792.pdb -4.23247083695 2026-10-24 04:12:57 66 prot-na_195.pdb -4.20488361349 2026-10-24 04:12:57 67 prot-na_416.pdb -4.20314695114 2026-10-24 04:12:57 68 prot-na_3500.pdb -4.19900587395 2026-10-24 04:12:57 69 prot-na_4640.pdb -4.19841722761 2026-10-24 04:12:57 70 prot-na_190.pdb -4.15537748876 2026-10-24 04:12:57 71 prot-na_3508.pdb -4.15144465068 2026-10-24 04:12:57 72 prot-na_1816.pdb -4.15003704064 2026-10-24 04:12:57 73 prot-na_154.pdb -4.14666747973 2026-10-24 04:12:57 74 prot-na_1198.pdb -4.14531162883 2026-10-24 04:12:57 75 prot-na_2588.pdb -4.13264298947 2026-10-24 04:12:57 76 prot-na_1712.pdb -4.12652821513 2026-10-24 04:12:57 77 prot-na_2424.pdb -4.12339981697 2026-10-24 04:12:57 78 prot-na_3543.pdb -4.12232035439 2026-10-24 04:12:57 79 prot-na_720.pdb -4.11990633092 2026-10-24 04:12:57 80 prot-na_1478.pdb -4.10750334949 2026-10-24 04:12:57 81 prot-na_2961.pdb -4.09751002823 2026-10-24 04:12:57 82 prot-na_87.pdb -4.09643056055 2026-10-24 04:12:57 83 prot-na_1350.pdb -4.08633651557 2026-10-24 04:12:57 84 prot-na_2448.pdb -4.08342166203 2026-10-24 04:12:57 85 prot-na_38.pdb -4.07318511472 2026-10-24 04:12:57 86 prot-na_671.pdb -4.06783651469 2026-10-24 04:12:57 87 prot-na_167.pdb -4.06592052569 2026-10-24 04:12:57 88 prot-na_1495.pdb -4.0607309448 2026-10-24 04:12:57 89 prot-na_833.pdb -4.05661932142 2026-10-24 04:12:57 90 prot-na_253.pdb -4.05560772808 2026-10-24 04:12:57 91 prot-na_644.pdb -4.05449643161 2026-10-24 04:12:57 92 prot-na_3590.pdb -4.0536511098 2026-10-24 04:12:57 93 prot-na_1623.pdb -4.0531228352 2026-10-24 04:12:57 94 prot-na_3321.pdb -4.04090855475 2026-10-24 04:12:57 95 prot-na_2054.pdb -4.03010052439 2026-10-24 04:12:57 96 prot-na_559.pdb -4.02138732903 2026-10-24 04:12:57 97 prot-na_4902.pdb -4.01521257282 2026-10-24 04:12:57 98 prot-na_1025.pdb -3.99800050703 2026-10-24 04:12:57 99 prot-na_1418.pdb -3.99680423502 2026-10-24 04:12:57 100 prot-na_243.pdb -3.9791287985 2026-10-24 04:12:57 Chains: C 2026-10-24 04:13:11 100 best scored structures 2026-10-24 04:13:11 GRAMM analysis selected for further analysis: prot-na_15 2026-10-24 04:13:11 Sent to refinement: clusters_not_found|prot-na_28.pdb|prot-na_79.pdb|prot-na_1642.pdb 2026-10-24 04:13:11 Sent to refinement: clusters_not_found|prot-na_28.pdb|prot-na_79.pdb|prot-na_1642.pdb 2026-10-24 04:13:11 DARS clustering end 2026-10-24 04:13:11 MC (refinement) init 2026-10-24 04:13:11 timeout 72h python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/ 2026-10-24 04:13:11 Refinement of #1 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_28.pdb 2026-10-24 04:13:11 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb 2026-10-24 04:14:38 Refinement of #2 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_79.pdb 2026-10-24 04:14:38 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb 2026-10-24 04:15:58 Refinement of #3 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_1642.pdb 2026-10-24 04:15:58 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb 2026-10-24 04:17:30 start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - 263075.46 -725907.16 -171017.38 1160000.00 1 R 151950.14 -757242.09 -170807.77 1080000.00 T= 14950.1525424 K progress 0.338983050847 2 T 53949.45 -733635.27 -172415.28 960000.00 T= 14850.4576271 K progress 0.677966101695 3 T -320207.51 -670223.10 -169984.41 520000.00 T= 14750.7627119 K progress 1.01694915254 4 T -208481.06 -567920.65 -160560.40 520000.00 T= 14700.9152542 K progress 1.35593220339 5 T -159624.24 -535547.01 -144077.23 520000.00 T= 14651.0677966 K progress 1.69491525424 6 T -304697.30 -542816.49 -161880.81 400000.00 T= 14601.220339 K progress 2.03389830508 7 T -398291.49 -515138.00 -163153.49 280000.00 T= 14551.3728814 K progress 2.37288135593 8 T -653424.50 -608501.41 -164923.10 120000.00 T= 14451.6779661 K progress 2.71186440678 9 R -620770.20 -611942.19 -168828.01 160000.00 T= 14401.8305085 K progress 3.05084745763 10 T -599316.51 -634307.86 -165008.65 200000.00 T= 14351.9830508 K progress 3.38983050847 11 T -530992.27 -533771.06 -157221.21 160000.00 T= 14202.440678 K progress 3.72881355932 12 T -423290.98 -506985.18 -156305.80 240000.00 T= 14152.5932203 K progress 4.06779661017 13 T -520262.76 -528536.46 -151726.30 160000.00 T= 14102.7457627 K progress 4.40677966102 14 T -648119.58 -603774.06 -164345.51 120000.00 T= 13953.2033898 K progress 4.74576271186 15 R -663734.73 -641902.32 -181832.40 160000.00 T= 13604.2711864 K progress 5.08474576271 16 T -307664.75 -607575.97 -140088.78 440000.00 T= 13504.5762712 K progress 5.42372881356 17 R -469880.80 -612649.68 -137231.12 280000.00 T= 13454.7288136 K progress 5.76271186441 18 T -426325.78 -624914.36 -161411.42 360000.00 T= 13355.0338983 K progress 6.10169491525 19 R -620665.73 -615335.33 -165330.40 160000.00 T= 13155.6440678 K progress 6.4406779661 20 R -630937.09 -626776.09 -164161.00 160000.00 T= 13006.1016949 K progress 6.77966101695 21 T -660532.34 -609709.09 -170823.25 120000.00 T= 12956.2542373 K progress 7.1186440678 22 T -695503.97 -598781.42 -176722.56 80000.00 T= 12906.4067797 K progress 7.45762711864 23 R -702823.17 -604590.34 -178232.83 80000.00 T= 12607.3220339 K progress 7.79661016949 24 R -625611.32 -580736.88 -164874.44 120000.00 T= 12308.2372881 K progress 8.13559322034 25 R -725947.47 -618945.96 -187001.51 80000.00 T= 12258.3898305 K progress 8.47457627119 26 T -652827.98 -599102.88 -173725.09 120000.00 T= 11859.6101695 K progress 8.81355932203 27 T -647304.11 -594681.70 -172622.41 120000.00 T= 11510.6779661 K progress 9.15254237288 28 R -658386.40 -606266.22 -172120.18 120000.00 T= 11261.440678 K progress 9.49152542373 29 R -572724.16 -560351.47 -172372.69 160000.00 T= 11161.7457627 K progress 9.83050847458 30 R -527313.49 -531387.20 -155926.29 160000.00 T= 11062.0508475 K progress 10.1694915254 31 T -532202.93 -535534.21 -156668.72 160000.00 T= 10812.8135593 K progress 10.5084745763 32 R -535555.96 -538142.47 -157413.49 160000.00 T= 10762.9661017 K progress 10.8474576271 33 T -512326.51 -559600.80 -152725.70 200000.00 T= 10713.1186441 K progress 11.186440678 34 T -286668.31 -623579.90 -183088.41 520000.00 T= 10663.2711864 K progress 11.5254237288 35 R -299096.10 -551611.77 -147484.33 400000.00 T= 10613.4237288 K progress 11.8644067797 36 T -566747.17 -566538.00 -160209.16 160000.00 T= 10563.5762712 K progress 12.2033898305 37 T -552271.11 -558175.35 -154095.76 160000.00 T= 10214.6440678 K progress 12.5423728814 38 R -549437.41 -562422.68 -147014.73 160000.00 T= 10065.1016949 K progress 12.8813559322 39 T -517631.03 -558990.80 -158640.22 200000.00 T= 9815.86440678 K progress 13.2203389831 40 R -529993.21 -570306.49 -159686.72 200000.00 T= 9616.47457627 K progress 13.5593220339 41 R -519138.20 -569976.32 -149161.88 200000.00 T= 9516.77966102 K progress 13.8983050847 42 T -441842.86 -539944.90 -141897.96 240000.00 T= 9466.93220339 K progress 14.2372881356 43 T -447248.60 -610571.72 -156676.88 320000.00 T= 9367.23728814 K progress 14.5762711864 44 R -412015.83 -575240.48 -156775.35 320000.00 T= 9018.30508475 K progress 14.9152542373 45 T -221682.48 -521042.73 -140639.75 440000.00 T= 8769.06779661 K progress 15.2542372881 46 R -238586.22 -537974.84 -140611.39 440000.00 T= 8719.22033898 K progress 15.593220339 47 R -285310.80 -516246.75 -169064.05 400000.00 T= 8619.52542373 K progress 15.9322033898 48 R -534907.60 -526797.91 -168109.69 160000.00 T= 8569.6779661 K progress 16.2711864407 49 R -509735.59 -538049.23 -171686.36 200000.00 T= 8519.83050847 K progress 16.6101694915 50 R -514944.14 -541865.89 -173078.25 200000.00 T= 8420.13559322 K progress 16.9491525424 51 T -535050.38 -560853.34 -174197.04 200000.00 T= 8270.59322034 K progress 17.2881355932 52 T -354761.66 -569424.12 -185337.54 400000.00 T= 7423.18644068 K progress 17.6271186441 53 T -546939.20 -535492.68 -171446.52 160000.00 T= 7373.33898305 K progress 17.9661016949 54 R -553778.24 -540811.32 -172966.92 160000.00 T= 7223.79661017 K progress 18.3050847458 55 T -392455.77 -465421.82 -127033.95 200000.00 T= 6874.86440678 K progress 18.6440677966 56 R -539933.51 -504110.38 -155823.13 120000.00 T= 6825.01694915 K progress 18.9830508475 57 R -539980.47 -497846.83 -162133.64 120000.00 T= 6775.16949153 K progress 19.3220338983 58 R -529445.82 -487844.35 -161601.47 120000.00 T= 6725.3220339 K progress 19.6610169492 59 R -509452.07 -472857.78 -156594.30 120000.00 T= 6426.23728814 K progress 20.0 60 T -277596.64 -421978.27 -135618.38 280000.00 T= 5977.61016949 K progress 20.3389830508 61 R -283415.74 -425695.39 -137720.36 280000.00 T= 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K progress 24.406779661 73 T -441801.24 -421963.91 -139837.33 120000.00 T= 5030.50847458 K progress 24.7457627119 74 R -484927.37 -454567.31 -150360.06 120000.00 T= 4831.11864407 K progress 25.0847457627 75 R -485864.41 -455453.14 -150411.28 120000.00 T= 4781.27118644 K progress 25.4237288136 76 T -517384.11 -480246.59 -157137.52 120000.00 T= 4631.72881356 K progress 25.7627118644 77 R -489432.92 -454098.93 -155333.99 120000.00 T= 4382.49152542 K progress 26.1016949153 78 R -512885.75 -475950.61 -156935.14 120000.00 T= 4133.25423729 K progress 26.4406779661 79 T -476135.91 -454440.01 -141695.90 120000.00 T= 3983.71186441 K progress 26.7796610169 80 R -478742.28 -453472.78 -145269.50 120000.00 T= 3884.01694915 K progress 27.1186440678 81 R -497917.36 -463750.21 -154167.16 120000.00 T= 3535.08474576 K progress 27.4576271186 82 R -486820.22 -456493.47 -150326.75 120000.00 T= 3335.69491525 K progress 27.7966101695 83 T -488255.43 -459337.53 -148917.90 120000.00 T= 3186.15254237 K progress 28.1355932203 84 R -510397.55 -484929.61 -145467.94 120000.00 T= 3086.45762712 K progress 28.4745762712 85 T -553106.42 -504873.16 -168233.26 120000.00 T= 2936.91525424 K progress 28.813559322 86 R -524872.41 -483206.78 -161665.63 120000.00 T= 2837.22033898 K progress 29.1525423729 87 R -542757.61 -498517.83 -164239.78 120000.00 T= 2687.6779661 K progress 29.4915254237 88 R -546875.58 -501154.95 -165720.63 120000.00 T= 2538.13559322 K progress 29.8305084746 89 R -575281.29 -520747.13 -174534.16 120000.00 T= 1690.72881356 K progress 30.1694915254 90 R -576081.03 -524296.77 -171784.26 120000.00 T= 1192.25423729 K progress 30.5084745763 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - 264150.73 -507645.59 -148203.68 920000.00 1 T 164584.62 -560998.79 -154416.59 880000.00 T= 15000.0 K progress 0.338983050847 2 T 176744.28 -582583.76 -160671.96 920000.00 T= 14551.3728814 K progress 0.677966101695 3 T 525992.29 -528835.82 -145171.89 1200000.00 T= 14451.6779661 K progress 1.01694915254 4 T 466507.92 -639298.10 -174193.98 1280000.00 T= 14401.8305085 K progress 1.35593220339 5 R 472866.78 -621552.96 -185580.26 1280000.00 T= 14302.1355932 K progress 1.69491525424 6 R 561102.47 -598626.59 -160270.95 1320000.00 T= 14252.2881356 K progress 2.03389830508 7 R 422895.41 -560538.57 -136566.01 1120000.00 T= 14003.0508475 K progress 2.37288135593 8 R 274272.62 -552354.37 -133373.01 960000.00 T= 13953.2033898 K progress 2.71186440678 9 R 379357.34 -614980.47 -165662.19 1160000.00 T= 13753.8135593 K progress 3.05084745763 10 R 581383.94 -581193.68 -157422.38 1320000.00 T= 13703.9661017 K progress 3.38983050847 11 T 564871.10 -529026.12 -146102.79 1240000.00 T= 13554.4237288 K progress 3.72881355932 12 R 221202.29 -515563.08 -143234.63 880000.00 T= 13504.5762712 K progress 4.06779661017 13 R 207747.25 -526629.43 -145623.32 880000.00 T= 12108.8474576 K progress 4.40677966102 14 R 224020.69 -513692.89 -142286.42 880000.00 T= 11809.7627119 K progress 4.74576271186 15 R 224319.05 -513692.89 -141988.06 880000.00 T= 11610.3728814 K progress 5.08474576271 16 R 215155.06 -521439.29 -143405.65 880000.00 T= 11311.2881356 K progress 5.42372881356 17 R 209425.09 -521817.44 -148757.48 880000.00 T= 11111.8983051 K progress 5.76271186441 18 R 216651.66 -516981.57 -146366.77 880000.00 T= 11062.0508475 K progress 6.10169491525 19 T 385919.36 -510896.42 -143184.22 1040000.00 T= 10812.8135593 K progress 6.4406779661 20 R 397543.73 -535485.81 -146970.46 1080000.00 T= 10414.0338983 K progress 6.77966101695 21 T 276562.85 -463799.68 -139637.47 880000.00 T= 10114.9491525 K progress 7.1186440678 22 T 314281.94 -528680.88 -157037.18 1000000.00 T= 9716.16949153 K progress 7.45762711864 23 R 287092.23 -524737.94 -148169.82 960000.00 T= 9466.93220339 K progress 7.79661016949 24 R 120524.80 -514303.58 -125171.62 760000.00 T= 9417.08474576 K progress 8.13559322034 25 T -43471.03 -517139.47 -166331.56 640000.00 T= 9267.54237288 K progress 8.47457627119 26 R -100409.80 -500143.96 -160265.83 560000.00 T= 9167.84745763 K progress 8.81355932203 27 T -315009.34 -504845.83 -170163.51 360000.00 T= 9118.0 K progress 9.15254237288 28 T -198438.16 -463421.96 -135016.20 400000.00 T= 8968.45762712 K progress 9.49152542373 29 R -244854.19 -491444.93 -153409.26 400000.00 T= 8519.83050847 K progress 9.83050847458 30 R -328961.47 -519040.24 -169921.24 360000.00 T= 8220.74576271 K progress 10.1694915254 31 R -305021.82 -503803.06 -161218.75 360000.00 T= 7871.81355932 K progress 10.5084745763 32 R -310903.25 -508419.51 -162483.75 360000.00 T= 7373.33898305 K progress 10.8474576271 33 R -219367.50 -475673.76 -143693.74 400000.00 T= 7024.40677966 K progress 11.186440678 34 R -219367.50 -475673.76 -143693.74 400000.00 T= 6924.71186441 K progress 11.5254237288 35 T -194417.75 -542046.87 -172370.89 520000.00 T= 6525.93220339 K progress 11.8644067797 36 R -188415.13 -534850.09 -173565.04 520000.00 T= 6476.08474576 K progress 12.2033898305 37 T -211628.96 -473470.28 -138158.68 400000.00 T= 6426.23728814 K progress 12.5423728814 38 T -323025.09 -483839.28 -159185.82 320000.00 T= 6127.15254237 K progress 12.8813559322 39 R -322907.96 -483839.28 -159068.68 320000.00 T= 5678.52542373 K progress 13.2203389831 40 T -269521.33 -561663.57 -187857.76 480000.00 T= 5628.6779661 K progress 13.5593220339 41 T -313895.80 -482540.85 -151354.95 320000.00 T= 5528.98305085 K progress 13.8983050847 42 T -343380.41 -558279.21 -185101.20 400000.00 T= 5180.05084746 K progress 14.2372881356 43 T -431430.80 -531578.39 -179852.41 280000.00 T= 3884.01694915 K progress 14.5762711864 44 R -423585.50 -529394.98 -174190.52 280000.00 T= 3684.62711864 K progress 14.9152542373 45 R -419773.83 -524282.94 -175490.89 280000.00 T= 2139.3559322 K progress 15.2542372881 46 R -423530.27 -530924.58 -172605.69 280000.00 T= 1989.81355932 K progress 15.593220339 47 T -416531.28 -498490.44 -158040.84 240000.00 T= 1192.25423729 K progress 15.9322033898 48 R -413393.29 -493320.11 -160073.18 240000.00 T= 1092.55932203 K progress 16.2711864407 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - 241406.50 -689703.13 -188890.37 1120000.00 1 R 200912.58 -690197.05 -188890.37 1080000.00 T= 15000.0 K progress 0.338983050847 2 T 209877.67 -623346.36 -166775.97 1000000.00 T= 14950.1525424 K progress 0.677966101695 3 T 290818.56 -696852.84 -172328.60 1160000.00 T= 14900.3050847 K progress 1.01694915254 4 R 83420.63 -740290.45 -176288.92 1000000.00 T= 14850.4576271 K progress 1.35593220339 5 T -15687.54 -712166.95 -183520.59 880000.00 T= 14800.6101695 K progress 1.69491525424 6 T 93699.66 -762690.86 -183609.48 1040000.00 T= 14651.0677966 K progress 2.03389830508 7 R 124808.63 -741650.93 -173540.44 1040000.00 T= 14601.220339 K progress 2.37288135593 8 R 57531.32 -692741.13 -169727.55 920000.00 T= 14501.5254237 K progress 2.71186440678 9 R 68451.38 -679929.01 -171619.60 920000.00 T= 14302.1355932 K progress 3.05084745763 10 T 369189.16 -698867.57 -171943.27 1240000.00 T= 14152.5932203 K progress 3.38983050847 11 R -132618.61 -720497.21 -172121.40 760000.00 T= 14003.0508475 K progress 3.72881355932 12 T -80341.38 -677927.85 -162413.53 760000.00 T= 13903.3559322 K progress 4.06779661017 13 T -58703.50 -759488.30 -179215.20 880000.00 T= 13504.5762712 K progress 4.40677966102 14 R -93867.06 -757610.57 -176256.50 840000.00 T= 13205.4915254 K progress 4.74576271186 15 T -125165.41 -612822.42 -152342.99 640000.00 T= 13155.6440678 K progress 5.08474576271 16 T -241611.42 -681552.69 -200058.73 640000.00 T= 13055.9491525 K progress 5.42372881356 17 R -323459.82 -624841.39 -178618.44 480000.00 T= 12956.2542373 K progress 5.76271186441 18 R -512526.04 -703394.42 -209131.61 400000.00 T= 12906.4067797 K progress 6.10169491525 19 R -468958.56 -787132.52 -241826.04 560000.00 T= 12756.8644068 K progress 6.4406779661 20 T -489978.82 -679585.76 -170393.05 360000.00 T= 12358.0847458 K progress 6.77966101695 21 R -554574.33 -653718.52 -180855.80 280000.00 T= 12308.2372881 K progress 7.1186440678 22 T -470951.04 -736145.57 -214805.47 480000.00 T= 12158.6949153 K progress 7.45762711864 23 T -365704.97 -767548.95 -238156.02 640000.00 T= 12009.1525424 K progress 7.79661016949 24 R -394873.00 -751220.86 -243652.14 600000.00 T= 11959.3050847 K progress 8.13559322034 25 T -385541.37 -682778.14 -182763.23 480000.00 T= 11909.4576271 K progress 8.47457627119 26 T -431060.01 -758006.50 -233053.51 560000.00 T= 11859.6101695 K progress 8.81355932203 27 R -320795.40 -737423.17 -223372.23 640000.00 T= 11809.7627119 K progress 9.15254237288 28 R -705016.55 -714749.45 -230267.10 240000.00 T= 11560.5254237 K progress 9.49152542373 29 T -689592.99 -673620.56 -215972.43 200000.00 T= 9766.01694915 K progress 9.83050847458 30 R -640670.32 -664435.96 -216234.36 240000.00 T= 9716.16949153 K progress 10.1694915254 31 R -408245.17 -558053.25 -170191.92 320000.00 T= 9666.3220339 K progress 10.5084745763 32 T -547637.27 -533619.56 -174017.71 160000.00 T= 9616.47457627 K progress 10.8474576271 33 T -526467.69 -526503.86 -159963.82 160000.00 T= 9516.77966102 K progress 11.186440678 34 T -374154.86 -430421.15 -143733.71 200000.00 T= 9317.38983051 K progress 11.5254237288 35 R -416731.99 -423786.46 -152945.54 160000.00 T= 9217.69491525 K progress 11.8644067797 36 R -398004.23 -409342.93 -148661.30 160000.00 T= 9167.84745763 K progress 12.2033898305 37 T -483019.62 -445465.87 -157553.75 120000.00 T= 8968.45762712 K progress 12.5423728814 38 R -514974.43 -449506.21 -145468.22 80000.00 T= 8868.76271186 K progress 12.8813559322 39 T -237370.00 -414826.78 -142543.22 320000.00 T= 8769.06779661 K progress 13.2203389831 40 T -166107.09 -332115.66 -113991.43 280000.00 T= 8719.22033898 K progress 13.5593220339 41 T -110459.18 -308251.29 -122207.88 320000.00 T= 8619.52542373 K progress 13.8983050847 42 R -96143.34 -281819.76 -94323.58 280000.00 T= 8569.6779661 K progress 14.2372881356 43 R -161272.09 -332911.16 -108360.92 280000.00 T= 8519.83050847 K progress 14.5762711864 44 T -47436.18 -272247.88 -95188.29 320000.00 T= 8170.89830508 K progress 14.9152542373 45 R -48584.89 -272378.39 -96206.50 320000.00 T= 8121.05084746 K progress 15.2542372881 46 R -65664.71 -288101.81 -97562.90 320000.00 T= 8071.20338983 K progress 15.593220339 47 R -43576.41 -267465.02 -96111.40 320000.00 T= 8021.3559322 K progress 15.9322033898 48 R -80780.01 -289907.01 -110873.01 320000.00 T= 7971.50847458 K progress 16.2711864407 49 R -187609.77 -315166.46 -112443.31 240000.00 T= 7871.81355932 K progress 16.6101694915 50 T -181431.61 -339285.78 -122145.83 280000.00 T= 7821.96610169 K progress 16.9491525424 51 R -134683.62 -325021.86 -129661.76 320000.00 T= 7772.11864407 K progress 17.2881355932 52 R -237039.81 -382239.35 -134800.46 280000.00 T= 7722.27118644 K progress 17.6271186441 53 T -206332.30 -391906.84 -134425.46 320000.00 T= 7572.72881356 K progress 17.9661016949 54 R -201684.05 -363814.14 -117869.91 280000.00 T= 7522.88135593 K progress 18.3050847458 55 R -291109.71 -325974.16 -125135.55 160000.00 T= 7473.03389831 K progress 18.6440677966 56 R -296715.18 -331579.63 -125135.55 160000.00 T= 7423.18644068 K progress 18.9830508475 57 T -257858.51 -351351.58 -106506.93 200000.00 T= 7273.6440678 K progress 19.3220338983 58 T -384570.99 -402454.77 -142116.22 160000.00 T= 7223.79661017 K progress 19.6610169492 59 R -273741.47 -363065.50 -110675.97 200000.00 T= 7074.25423729 K progress 20.0 60 R -221350.78 -348771.56 -112579.21 240000.00 T= 6974.55932203 K progress 20.3389830508 61 T -282735.60 -367645.16 -115090.43 200000.00 T= 6874.86440678 K progress 20.6779661017 62 T -300621.97 -372513.67 -128108.30 200000.00 T= 6825.01694915 K progress 21.0169491525 63 R -293008.82 -367444.66 -125564.15 200000.00 T= 6775.16949153 K progress 21.3559322034 64 T -324607.96 -397243.81 -127364.15 200000.00 T= 6725.3220339 K progress 21.6949152542 65 T -182129.22 -473796.83 -148332.40 440000.00 T= 6525.93220339 K progress 22.0338983051 66 R -195041.41 -472702.10 -162339.31 440000.00 T= 6476.08474576 K progress 22.3728813559 67 R -294939.48 -502416.51 -152522.97 360000.00 T= 6426.23728814 K progress 22.7118644068 68 T -351014.96 -416989.08 -134025.88 200000.00 T= 6276.69491525 K progress 23.0508474576 69 T -433030.32 -445906.26 -147124.06 160000.00 T= 6027.45762712 K progress 23.3898305085 70 R -433030.32 -445906.26 -147124.06 160000.00 T= 5828.06779661 K progress 23.7288135593 71 R -427925.23 -441901.69 -146023.55 160000.00 T= 5180.05084746 K progress 24.0677966102 72 R -468172.50 -473878.56 -154293.94 160000.00 T= 4083.40677966 K progress 24.406779661 73 T -434562.63 -444861.44 -149701.19 160000.00 T= 3634.77966102 K progress 24.7457627119 74 R -405457.12 -431405.30 -134051.81 160000.00 T= 3385.54237288 K progress 25.0847457627 75 R -436587.14 -447972.34 -148614.79 160000.00 T= 3186.15254237 K progress 25.4237288136 76 R -407472.24 -433420.43 -134051.81 160000.00 T= 2687.6779661 K progress 25.7627118644 77 R -472002.03 -446030.83 -145971.20 120000.00 T= 2587.98305085 K progress 26.1016949153 78 R -477202.70 -455023.34 -142179.37 120000.00 T= 1840.27118644 K progress 26.4406779661 79 R -495643.64 -464847.06 -150796.58 120000.00 T= 1092.55932203 K progress 26.7796610169 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Sat Oct 24 04:13:11 2026 ['prot-na_28.pdb', 'prot-na_79.pdb', 'prot-na_1642.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_28.pdb dir: /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/ file: prot-na_28.pdb find `pwd` -iname prot-na_28.pdb copy /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_28.pdb to /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_28/prot-na_28.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_79.pdb dir: /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/ file: prot-na_79.pdb find `pwd` -iname prot-na_79.pdb copy /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_79.pdb to /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_79/prot-na_79.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_1642.pdb dir: /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/ file: prot-na_1642.pdb find `pwd` -iname prot-na_1642.pdb copy /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d/prot-na_15/prot-na_1642.pdb to /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb run_mc::OK! = stderr empty 2026-10-24 04:17:30 MC (refinement) end 2026-10-24 04:17:30 OK 2026-10-24 04:17:31 Set finished status of bf48c7c5-9cc0-469b-8b34-dae41246421d