2026-05-20 03:29:03 NPdock start 2026-05-20 03:29:03 ver: server 2026-05-20 03:29:03 mode: 11111 2026-05-20 03:29:03 is RNA? 0 2026-05-20 03:29:03 Interface: prot: '' na: '' 2026-05-20 03:29:03 Curr dir:/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/ 2026-05-20 03:29:03 GRAMM in progress... 2026-05-20 03:29:03 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 04:03:50 GRAMM done 2026-05-20 04:03:50 DNP scoring in progress... 2026-05-20 04:03:50 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 04:03:50 QDV-DNP starts 2026-05-20 04:03:50 Show log every 100 structures 2026-05-20 04:03:50 QUASI-DNP starts 2026-05-20 04:03:50 prot-na_1000.pdb -597292.290815 2026-05-20 04:04:02 prot-na_94.pdb -731647.228244 2026-05-20 04:04:14 prot-na_194.pdb -608366.02309 2026-05-20 04:04:25 prot-na_294.pdb -817580.571185 2026-05-20 04:04:37 prot-na_394.pdb -258898.108874 2026-05-20 04:04:49 prot-na_494.pdb -584169.154594 2026-05-20 04:05:01 prot-na_594.pdb -710132.642755 2026-05-20 04:05:12 prot-na_694.pdb -471517.769062 2026-05-20 04:05:24 prot-na_794.pdb -601037.583738 2026-05-20 04:05:36 prot-na_894.pdb -563470.553383 2026-05-20 04:05:48 prot-na_994.pdb -727600.606848 2026-05-20 04:06:00 prot-na_1100.pdb -634559.295719 2026-05-20 04:06:13 prot-na_1200.pdb -682281.225043 2026-05-20 04:06:25 prot-na_1300.pdb -973780.413142 2026-05-20 04:06:37 prot-na_1400.pdb -731642.822672 2026-05-20 04:06:49 prot-na_1500.pdb -687962.749786 2026-05-20 04:07:01 prot-na_1600.pdb -713622.326174 2026-05-20 04:07:13 prot-na_1700.pdb -682348.087951 2026-05-20 04:07:26 prot-na_1800.pdb -697134.716282 2026-05-20 04:07:38 prot-na_1900.pdb -464938.222019 2026-05-20 04:07:51 prot-na_2000.pdb -269953.24166 2026-05-20 04:08:03 prot-na_2100.pdb -677380.283363 2026-05-20 04:08:16 prot-na_2200.pdb -433693.279752 2026-05-20 04:08:29 prot-na_2300.pdb -454419.293326 2026-05-20 04:08:41 prot-na_2400.pdb -428477.807627 2026-05-20 04:08:53 prot-na_2500.pdb -659668.19028 2026-05-20 04:09:06 prot-na_2600.pdb -456307.637551 2026-05-20 04:09:18 prot-na_2700.pdb -719329.665412 2026-05-20 04:09:31 prot-na_2800.pdb -695529.011237 2026-05-20 04:09:43 prot-na_2900.pdb -633237.884434 2026-05-20 04:09:56 prot-na_3000.pdb -439737.986466 2026-05-20 04:10:08 prot-na_3100.pdb -418711.658251 2026-05-20 04:10:21 prot-na_3200.pdb -601742.355894 2026-05-20 04:10:34 prot-na_3300.pdb -404362.651349 2026-05-20 04:10:47 prot-na_3400.pdb -553417.671949 2026-05-20 04:11:00 prot-na_3500.pdb -588098.148321 2026-05-20 04:11:12 prot-na_3600.pdb -386477.517371 2026-05-20 04:11:25 prot-na_3700.pdb -782921.532909 2026-05-20 04:11:37 prot-na_3800.pdb -761289.449826 2026-05-20 04:11:49 prot-na_3900.pdb -136471.275865 2026-05-20 04:12:02 prot-na_4000.pdb -373752.373843 2026-05-20 04:12:14 prot-na_4100.pdb -480159.475392 2026-05-20 04:12:27 prot-na_4200.pdb -360231.131646 2026-05-20 04:12:40 prot-na_4300.pdb -404163.786962 2026-05-20 04:12:53 prot-na_4400.pdb -650750.963425 2026-05-20 04:13:06 prot-na_4500.pdb -575218.6682 2026-05-20 04:13:18 prot-na_4600.pdb -444334.765313 2026-05-20 04:13:31 prot-na_4700.pdb -422170.928217 2026-05-20 04:13:44 prot-na_4800.pdb -396625.276091 2026-05-20 04:13:56 prot-na_4900.pdb -728721.288017 2026-05-20 04:14:09 prot-na_5000.pdb -499104.822022 2026-05-20 04:14:22 prot-na_5100.pdb -682894.199361 2026-05-20 04:14:34 prot-na_5200.pdb -531797.695295 2026-05-20 04:14:47 prot-na_5300.pdb -384715.881164 2026-05-20 04:14:59 prot-na_5400.pdb -330133.570162 2026-05-20 04:15:12 prot-na_5500.pdb -500611.247156 2026-05-20 04:15:24 prot-na_5600.pdb -501389.378608 2026-05-20 04:15:37 prot-na_5700.pdb -481793.600586 2026-05-20 04:15:50 prot-na_5800.pdb -427442.069544 2026-05-20 04:16:03 prot-na_5900.pdb -446615.52642 2026-05-20 04:16:15 prot-na_6000.pdb -354311.624521 2026-05-20 04:16:28 prot-na_6100.pdb -540673.599117 2026-05-20 04:16:41 prot-na_6200.pdb -384113.525784 2026-05-20 04:16:53 prot-na_6300.pdb -638873.684191 2026-05-20 04:17:06 prot-na_6400.pdb -454837.708352 2026-05-20 04:17:18 prot-na_6500.pdb -375381.250722 2026-05-20 04:17:31 prot-na_6600.pdb -616258.38017 2026-05-20 04:17:43 prot-na_6700.pdb -433351.043176 2026-05-20 04:17:56 prot-na_6800.pdb -388550.327859 2026-05-20 04:18:08 prot-na_6900.pdb -406048.722718 2026-05-20 04:18:21 prot-na_7000.pdb -434761.623616 2026-05-20 04:18:34 prot-na_7100.pdb -453746.854352 2026-05-20 04:18:46 prot-na_7200.pdb -693093.675018 2026-05-20 04:18:59 prot-na_7300.pdb -592376.152939 2026-05-20 04:19:12 prot-na_7400.pdb -651723.111529 2026-05-20 04:19:24 prot-na_7500.pdb -380578.380551 2026-05-20 04:19:37 prot-na_7600.pdb -490991.636494 2026-05-20 04:19:50 prot-na_7700.pdb -701135.959349 2026-05-20 04:20:02 prot-na_7800.pdb -668729.748061 2026-05-20 04:20:15 prot-na_7900.pdb -501220.418255 2026-05-20 04:20:28 prot-na_8000.pdb -494731.974694 2026-05-20 04:20:40 prot-na_8100.pdb -386034.347789 2026-05-20 04:20:53 prot-na_8200.pdb -318942.349632 2026-05-20 04:21:05 prot-na_8300.pdb -533453.8018 2026-05-20 04:21:18 prot-na_8400.pdb -338470.95128 2026-05-20 04:21:30 prot-na_8500.pdb -937746.454484 2026-05-20 04:21:43 prot-na_8600.pdb -476313.334238 2026-05-20 04:21:55 prot-na_8700.pdb -846732.980238 2026-05-20 04:22:08 prot-na_8800.pdb -359281.331186 2026-05-20 04:22:20 prot-na_8900.pdb -254881.292285 2026-05-20 04:22:33 prot-na_9000.pdb -426581.985067 2026-05-20 04:22:45 prot-na_9100.pdb -577715.964713 2026-05-20 04:22:58 prot-na_9200.pdb -214691.419013 2026-05-20 04:23:10 prot-na_9300.pdb -212707.294254 2026-05-20 04:23:23 prot-na_9400.pdb -392678.654124 2026-05-20 04:23:35 prot-na_9500.pdb -364828.925859 2026-05-20 04:23:48 prot-na_9600.pdb -741407.656662 2026-05-20 04:24:00 prot-na_9700.pdb -706322.60013 2026-05-20 04:24:13 prot-na_9800.pdb -486071.43274 2026-05-20 04:24:25 prot-na_9900.pdb -400664.114345 2026-05-20 04:24:38 prot-na_10000.pdb -211557.830178 2026-05-20 04:24:50 prot-na_10100.pdb -264208.098024 2026-05-20 04:25:03 prot-na_10200.pdb -623779.256368 2026-05-20 04:25:15 prot-na_10300.pdb -607949.85198 2026-05-20 04:25:28 prot-na_10400.pdb -592182.283787 2026-05-20 04:25:41 prot-na_10500.pdb -545202.227263 2026-05-20 04:25:53 prot-na_10600.pdb -450644.874213 2026-05-20 04:26:06 prot-na_10700.pdb -676472.246636 2026-05-20 04:26:18 prot-na_10800.pdb -274613.672879 2026-05-20 04:26:31 prot-na_10900.pdb -739190.036107 2026-05-20 04:26:44 prot-na_11000.pdb -645502.899512 2026-05-20 04:26:56 prot-na_11100.pdb -342447.169291 2026-05-20 04:27:09 prot-na_11200.pdb -338413.878441 2026-05-20 04:27:21 prot-na_11300.pdb -425066.788654 2026-05-20 04:27:34 prot-na_11400.pdb -349901.401077 2026-05-20 04:27:46 prot-na_11500.pdb -606010.326386 2026-05-20 04:27:59 prot-na_11600.pdb -396380.324046 2026-05-20 04:28:11 prot-na_11700.pdb -503785.142002 2026-05-20 04:28:24 prot-na_11800.pdb -227253.49373 2026-05-20 04:28:37 prot-na_11900.pdb -594340.880628 2026-05-20 04:28:49 prot-na_12000.pdb -611807.349942 2026-05-20 04:29:02 prot-na_12100.pdb -513826.322187 2026-05-20 04:29:14 prot-na_12200.pdb -507415.337426 2026-05-20 04:29:27 prot-na_12300.pdb -513847.202509 2026-05-20 04:29:40 prot-na_12400.pdb -497970.083977 2026-05-20 04:29:52 prot-na_12500.pdb -361320.173256 2026-05-20 04:30:05 prot-na_12600.pdb -300094.125248 2026-05-20 04:30:17 prot-na_12700.pdb -359854.129587 2026-05-20 04:30:30 prot-na_12800.pdb -483145.482672 2026-05-20 04:30:42 prot-na_12900.pdb -739574.655222 2026-05-20 04:30:55 prot-na_13000.pdb -666236.931183 2026-05-20 04:31:08 prot-na_13100.pdb -615494.272824 2026-05-20 04:31:20 prot-na_13200.pdb -374461.858608 2026-05-20 04:31:33 prot-na_13300.pdb -280437.397731 2026-05-20 04:31:45 prot-na_13400.pdb -281575.505332 2026-05-20 04:31:58 prot-na_13500.pdb -229426.634696 2026-05-20 04:32:10 prot-na_13600.pdb -331065.044936 2026-05-20 04:32:23 prot-na_13700.pdb -233220.613505 2026-05-20 04:32:36 prot-na_13800.pdb -364940.935943 2026-05-20 04:32:48 prot-na_13900.pdb -508846.546438 2026-05-20 04:33:01 prot-na_14000.pdb -282381.581214 2026-05-20 04:33:14 prot-na_14100.pdb -370830.88602 2026-05-20 04:33:27 prot-na_14200.pdb -573000.951094 2026-05-20 04:33:39 prot-na_14300.pdb -525912.003371 2026-05-20 04:33:51 prot-na_14400.pdb -489657.225129 2026-05-20 04:34:04 prot-na_14500.pdb -514956.084661 2026-05-20 04:34:17 prot-na_14600.pdb -390234.895262 2026-05-20 04:34:30 prot-na_14700.pdb -427556.701239 2026-05-20 04:34:43 prot-na_14800.pdb -324708.887446 2026-05-20 04:34:56 prot-na_14900.pdb -483767.445964 2026-05-20 04:35:09 prot-na_15000.pdb -404285.749604 2026-05-20 04:35:22 prot-na_15100.pdb -554801.446088 2026-05-20 04:35:35 prot-na_15200.pdb -419652.540048 2026-05-20 04:35:47 prot-na_15300.pdb -355635.235376 2026-05-20 04:36:00 prot-na_15400.pdb -484831.014737 2026-05-20 04:36:13 prot-na_15500.pdb -498891.874176 2026-05-20 04:36:26 prot-na_15600.pdb -686111.6368 2026-05-20 04:36:39 prot-na_15700.pdb -725782.646042 2026-05-20 04:36:53 prot-na_15800.pdb -557497.012356 2026-05-20 04:37:06 prot-na_15900.pdb -389590.463067 2026-05-20 04:37:18 prot-na_16000.pdb -608169.305769 2026-05-20 04:37:31 prot-na_16100.pdb -444734.30754 2026-05-20 04:37:44 prot-na_16200.pdb -340912.097605 2026-05-20 04:37:56 prot-na_16300.pdb -527063.178992 2026-05-20 04:38:09 prot-na_16400.pdb -406725.27868 2026-05-20 04:38:22 prot-na_16500.pdb -654675.18366 2026-05-20 04:38:35 prot-na_16600.pdb -742471.341204 2026-05-20 04:38:48 prot-na_16700.pdb -499572.50091 2026-05-20 04:39:00 prot-na_16800.pdb -529356.235151 2026-05-20 04:39:13 prot-na_16900.pdb -382221.220646 2026-05-20 04:39:26 prot-na_17000.pdb -800058.252356 2026-05-20 04:39:38 prot-na_17100.pdb -366415.377076 2026-05-20 04:39:51 prot-na_17200.pdb -400775.216371 2026-05-20 04:40:04 prot-na_17300.pdb -321321.688007 2026-05-20 04:40:16 prot-na_17400.pdb -357728.701661 2026-05-20 04:40:29 prot-na_17500.pdb -546776.213084 2026-05-20 04:40:42 prot-na_17600.pdb -190434.99081 2026-05-20 04:40:54 prot-na_17700.pdb -1087685.02794 2026-05-20 04:41:07 prot-na_17800.pdb -537867.484256 2026-05-20 04:41:19 prot-na_17900.pdb -675105.20639 2026-05-20 04:41:32 prot-na_18000.pdb -454208.002176 2026-05-20 04:41:45 prot-na_18100.pdb -444000.847819 2026-05-20 04:41:57 prot-na_18200.pdb -343459.371867 2026-05-20 04:42:10 prot-na_18300.pdb -541239.355851 2026-05-20 04:42:23 prot-na_18400.pdb -498333.621234 2026-05-20 04:42:36 prot-na_18500.pdb -273060.125176 2026-05-20 04:42:48 prot-na_18600.pdb -267167.990397 2026-05-20 04:43:01 prot-na_18700.pdb -378993.99157 2026-05-20 04:43:13 prot-na_18800.pdb -324014.933468 2026-05-20 04:43:26 prot-na_18900.pdb -823409.528789 2026-05-20 04:43:39 prot-na_19000.pdb -203818.504247 2026-05-20 04:43:51 prot-na_19100.pdb -461855.757202 2026-05-20 04:44:04 prot-na_19200.pdb -408694.548817 2026-05-20 04:44:16 prot-na_19300.pdb -386390.506684 2026-05-20 04:44:29 prot-na_19400.pdb -508230.004344 2026-05-20 04:44:42 prot-na_19500.pdb -150034.121604 2026-05-20 04:44:54 prot-na_19600.pdb -340324.651298 2026-05-20 04:45:07 prot-na_19700.pdb -404854.359903 2026-05-20 04:45:19 prot-na_19800.pdb -819670.973716 2026-05-20 04:45:32 prot-na_19900.pdb -495769.541872 2026-05-20 04:45:45 prot-na_20000.pdb -602884.290547 2026-05-20 04:45:45 Varani starts 2026-05-20 04:45:45 prot-na_1000.pdb 164.425 2026-05-20 04:46:07 prot-na_94.pdb 270.584 2026-05-20 04:46:29 prot-na_194.pdb 248.014 2026-05-20 04:46:51 prot-na_294.pdb 136.042 2026-05-20 04:47:13 prot-na_394.pdb 222.429 2026-05-20 04:47:34 prot-na_494.pdb 340.69 2026-05-20 04:47:57 prot-na_594.pdb 53.199 2026-05-20 04:48:18 prot-na_694.pdb 188.871 2026-05-20 04:48:40 prot-na_794.pdb 179.45 2026-05-20 04:49:02 prot-na_894.pdb 287.903 2026-05-20 04:49:24 prot-na_994.pdb 215.04 2026-05-20 04:49:46 prot-na_1100.pdb 341.121 2026-05-20 04:50:08 prot-na_1200.pdb 307.796 2026-05-20 04:50:29 prot-na_1300.pdb 178.828 2026-05-20 04:50:52 prot-na_1400.pdb 200.524 2026-05-20 04:51:13 prot-na_1500.pdb 158.037 2026-05-20 04:51:35 prot-na_1600.pdb 298.259 2026-05-20 04:51:57 prot-na_1700.pdb 292.02 2026-05-20 04:52:19 prot-na_1800.pdb 186.946 2026-05-20 04:52:41 prot-na_1900.pdb 292.38 2026-05-20 04:53:04 prot-na_2000.pdb 123.052 2026-05-20 04:53:26 prot-na_2100.pdb 226.29 2026-05-20 04:53:47 prot-na_2200.pdb 194.79 2026-05-20 04:54:09 prot-na_2300.pdb 211.295 2026-05-20 04:54:31 prot-na_2400.pdb 234.026 2026-05-20 04:54:53 prot-na_2500.pdb 233.594 2026-05-20 04:55:15 prot-na_2600.pdb 449.742 2026-05-20 04:55:37 prot-na_2700.pdb 174.653 2026-05-20 04:55:59 prot-na_2800.pdb 257.5 2026-05-20 04:56:22 prot-na_2900.pdb 377.826 2026-05-20 04:56:45 prot-na_3000.pdb 262.309 2026-05-20 04:57:07 prot-na_3100.pdb 12.353 2026-05-20 04:57:29 prot-na_3200.pdb 202.874 2026-05-20 04:57:52 prot-na_3300.pdb 222.69 2026-05-20 04:58:14 prot-na_3400.pdb 138.909 2026-05-20 04:58:36 prot-na_3500.pdb 206.986 2026-05-20 04:58:58 prot-na_3600.pdb 246.163 2026-05-20 04:59:19 prot-na_3700.pdb 325.001 2026-05-20 04:59:42 prot-na_3800.pdb 256.078 2026-05-20 05:00:03 prot-na_3900.pdb 110.7 2026-05-20 05:00:25 prot-na_4000.pdb 245.806 2026-05-20 05:00:48 prot-na_4100.pdb 133.583 2026-05-20 05:01:10 prot-na_4200.pdb 208.76 2026-05-20 05:01:32 prot-na_4300.pdb 183.811 2026-05-20 05:01:53 prot-na_4400.pdb 422.818 2026-05-20 05:02:15 prot-na_4500.pdb 312.196 2026-05-20 05:02:38 prot-na_4600.pdb 155.988 2026-05-20 05:03:00 prot-na_4700.pdb 41.941 2026-05-20 05:03:22 prot-na_4800.pdb 323.229 2026-05-20 05:03:45 prot-na_4900.pdb 274.28 2026-05-20 05:04:07 prot-na_5000.pdb 247.066 2026-05-20 05:04:28 prot-na_5100.pdb 328.436 2026-05-20 05:04:50 prot-na_5200.pdb 127.996 2026-05-20 05:05:12 prot-na_5300.pdb 294.613 2026-05-20 05:05:34 prot-na_5400.pdb 218.48 2026-05-20 05:05:56 prot-na_5500.pdb 210.399 2026-05-20 05:06:18 prot-na_5600.pdb 276.887 2026-05-20 05:06:40 prot-na_5700.pdb 138.692 2026-05-20 05:07:02 prot-na_5800.pdb 142.506 2026-05-20 05:07:24 prot-na_5900.pdb 161.082 2026-05-20 05:07:46 prot-na_6000.pdb 132.515 2026-05-20 05:08:08 prot-na_6100.pdb 273.785 2026-05-20 05:08:30 prot-na_6200.pdb 197.755 2026-05-20 05:08:53 prot-na_6300.pdb 132.2 2026-05-20 05:09:15 prot-na_6400.pdb 190.581 2026-05-20 05:09:37 prot-na_6500.pdb 129.985 2026-05-20 05:09:59 prot-na_6600.pdb 350.357 2026-05-20 05:10:21 prot-na_6700.pdb 203.762 2026-05-20 05:10:43 prot-na_6800.pdb 126.476 2026-05-20 05:11:05 prot-na_6900.pdb 158.723 2026-05-20 05:11:27 prot-na_7000.pdb 245.853 2026-05-20 05:11:49 prot-na_7100.pdb 260.75 2026-05-20 05:12:11 prot-na_7200.pdb 295.942 2026-05-20 05:12:33 prot-na_7300.pdb 158.873 2026-05-20 05:12:55 prot-na_7400.pdb 276.01 2026-05-20 05:13:17 prot-na_7500.pdb 92.782 2026-05-20 05:13:39 prot-na_7600.pdb 99.502 2026-05-20 05:14:01 prot-na_7700.pdb 310.919 2026-05-20 05:14:23 prot-na_7800.pdb 238.393 2026-05-20 05:14:45 prot-na_7900.pdb 88.041 2026-05-20 05:15:07 prot-na_8000.pdb 110.242 2026-05-20 05:15:29 prot-na_8100.pdb 200.134 2026-05-20 05:15:50 prot-na_8200.pdb 273.35 2026-05-20 05:16:12 prot-na_8300.pdb -30.219 2026-05-20 05:16:34 prot-na_8400.pdb 194.28 2026-05-20 05:16:55 prot-na_8500.pdb 357.725 2026-05-20 05:17:17 prot-na_8600.pdb 259.974 2026-05-20 05:17:39 prot-na_8700.pdb 202.74 2026-05-20 05:18:01 prot-na_8800.pdb 105.804 2026-05-20 05:18:23 prot-na_8900.pdb 148.737 2026-05-20 05:18:45 prot-na_9000.pdb 254.267 2026-05-20 05:19:07 prot-na_9100.pdb 266.551 2026-05-20 05:19:28 prot-na_9200.pdb 145.097 2026-05-20 05:19:50 prot-na_9300.pdb 309.896 2026-05-20 05:20:12 prot-na_9400.pdb 241.651 2026-05-20 05:20:35 prot-na_9500.pdb 134.822 2026-05-20 05:20:57 prot-na_9600.pdb 174.619 2026-05-20 05:21:18 prot-na_9700.pdb 230.708 2026-05-20 05:21:41 prot-na_9800.pdb 119.588 2026-05-20 05:22:02 prot-na_9900.pdb 302.091 2026-05-20 05:22:24 prot-na_10000.pdb 103.866 2026-05-20 05:22:46 prot-na_10100.pdb 125.517 2026-05-20 05:23:08 prot-na_10200.pdb 417.264 2026-05-20 05:23:30 prot-na_10300.pdb 186.744 2026-05-20 05:23:51 prot-na_10400.pdb 138.228 2026-05-20 05:24:13 prot-na_10500.pdb 37.862 2026-05-20 05:24:35 prot-na_10600.pdb 167.91 2026-05-20 05:24:57 prot-na_10700.pdb 167.172 2026-05-20 05:25:19 prot-na_10800.pdb 206.769 2026-05-20 05:25:41 prot-na_10900.pdb 296.01 2026-05-20 05:26:03 prot-na_11000.pdb 355.969 2026-05-20 05:26:24 prot-na_11100.pdb 261.038 2026-05-20 05:26:46 prot-na_11200.pdb 128.456 2026-05-20 05:27:08 prot-na_11300.pdb 129.357 2026-05-20 05:27:31 prot-na_11400.pdb 298.585 2026-05-20 05:27:54 prot-na_11500.pdb 207.582 2026-05-20 05:28:16 prot-na_11600.pdb 110.26 2026-05-20 05:28:38 prot-na_11700.pdb 182.077 2026-05-20 05:29:00 prot-na_11800.pdb 253.407 2026-05-20 05:29:22 prot-na_11900.pdb 78.397 2026-05-20 05:29:45 prot-na_12000.pdb 20.315 2026-05-20 05:30:07 prot-na_12100.pdb 302.06 2026-05-20 05:30:29 prot-na_12200.pdb 129.573 2026-05-20 05:30:52 prot-na_12300.pdb 299.367 2026-05-20 05:31:14 prot-na_12400.pdb 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123.011 2026-05-20 05:39:38 prot-na_14700.pdb 268.276 2026-05-20 05:40:00 prot-na_14800.pdb 272.94 2026-05-20 05:40:21 prot-na_14900.pdb 80.796 2026-05-20 05:40:43 prot-na_15000.pdb 54.917 2026-05-20 05:41:05 prot-na_15100.pdb 144.214 2026-05-20 05:41:27 prot-na_15200.pdb 242.266 2026-05-20 05:41:49 prot-na_15300.pdb 125.867 2026-05-20 05:42:11 prot-na_15400.pdb 226.898 2026-05-20 05:42:33 prot-na_15500.pdb 136.568 2026-05-20 05:42:55 prot-na_15600.pdb 143.311 2026-05-20 05:43:17 prot-na_15700.pdb 247.441 2026-05-20 05:43:39 prot-na_15800.pdb 46.999 2026-05-20 05:44:01 prot-na_15900.pdb 117.863 2026-05-20 05:44:22 prot-na_16000.pdb 295.926 2026-05-20 05:44:44 prot-na_16100.pdb 201.282 2026-05-20 05:45:06 prot-na_16200.pdb 153.869 2026-05-20 05:45:28 prot-na_16300.pdb 135.781 2026-05-20 05:45:50 prot-na_16400.pdb 255.086 2026-05-20 05:46:12 prot-na_16500.pdb 209.175 2026-05-20 05:46:34 prot-na_16600.pdb 338.166 2026-05-20 05:46:56 prot-na_16700.pdb 134.845 2026-05-20 05:47:17 prot-na_16800.pdb 259.134 2026-05-20 05:47:39 prot-na_16900.pdb 156.336 2026-05-20 05:48:01 prot-na_17000.pdb 159.289 2026-05-20 05:48:23 prot-na_17100.pdb 136.062 2026-05-20 05:48:45 prot-na_17200.pdb 122.956 2026-05-20 05:49:07 prot-na_17300.pdb 81.72 2026-05-20 05:49:30 prot-na_17400.pdb 241.022 2026-05-20 05:49:52 prot-na_17500.pdb 155.884 2026-05-20 05:50:14 prot-na_17600.pdb 318.29 2026-05-20 05:50:37 prot-na_17700.pdb 740.585 2026-05-20 05:51:00 prot-na_17800.pdb 276.646 2026-05-20 05:51:22 prot-na_17900.pdb 205.849 2026-05-20 05:51:44 prot-na_18000.pdb 117.987 2026-05-20 05:52:06 prot-na_18100.pdb 162.079 2026-05-20 05:52:28 prot-na_18200.pdb 212.975 2026-05-20 05:52:50 prot-na_18300.pdb 75.26 2026-05-20 05:53:12 prot-na_18400.pdb 220.985 2026-05-20 05:53:34 prot-na_18500.pdb 77.4 2026-05-20 05:53:56 prot-na_18600.pdb 164.274 2026-05-20 05:54:18 prot-na_18700.pdb 163.612 2026-05-20 05:54:40 prot-na_18800.pdb 122.832 2026-05-20 05:55:02 prot-na_18900.pdb 287.446 2026-05-20 05:55:23 prot-na_19000.pdb 126.566 2026-05-20 05:55:45 prot-na_19100.pdb 11.139 2026-05-20 05:56:08 prot-na_19200.pdb 160.63 2026-05-20 05:56:30 prot-na_19300.pdb 345.82 2026-05-20 05:56:52 prot-na_19400.pdb 296.784 2026-05-20 05:57:14 prot-na_19500.pdb 154.853 2026-05-20 05:57:36 prot-na_19600.pdb 167.647 2026-05-20 05:57:57 prot-na_19700.pdb 170.375 2026-05-20 05:58:19 prot-na_19800.pdb 4.436 2026-05-20 05:58:41 prot-na_19900.pdb 296.279 2026-05-20 05:59:03 prot-na_20000.pdb 224.831 2026-05-20 05:59:03 DFIRE starts 2026-05-20 05:59:03 prot-na_1000.pdb -38.842999 2026-05-20 05:59:36 prot-na_94.pdb -82.071694 2026-05-20 06:00:10 prot-na_194.pdb -47.456509 2026-05-20 06:00:44 prot-na_294.pdb -56.609406 2026-05-20 06:01:17 prot-na_394.pdb -31.831805 2026-05-20 06:01:53 prot-na_494.pdb -46.146405 2026-05-20 06:02:27 prot-na_594.pdb -57.350909 2026-05-20 06:03:02 prot-na_694.pdb -34.680575 2026-05-20 06:03:36 prot-na_794.pdb -54.834350 2026-05-20 06:04:10 prot-na_894.pdb -51.069224 2026-05-20 06:04:44 prot-na_994.pdb -78.227057 2026-05-20 06:05:19 prot-na_1100.pdb -67.883138 2026-05-20 06:05:53 prot-na_1200.pdb -59.401492 2026-05-20 06:06:27 prot-na_1300.pdb -84.874471 2026-05-20 06:07:01 prot-na_1400.pdb -83.384363 2026-05-20 06:07:35 prot-na_1500.pdb -59.927576 2026-05-20 06:08:09 prot-na_1600.pdb -57.975718 2026-05-20 06:08:42 prot-na_1700.pdb -55.151781 2026-05-20 06:09:16 prot-na_1800.pdb -57.848336 2026-05-20 06:09:50 prot-na_1900.pdb -51.368610 2026-05-20 06:10:24 prot-na_2000.pdb -19.951969 2026-05-20 06:10:58 prot-na_2100.pdb -58.372201 2026-05-20 06:11:32 prot-na_2200.pdb -33.472024 2026-05-20 06:12:06 prot-na_2300.pdb -35.478583 2026-05-20 06:12:40 prot-na_2400.pdb -40.389003 2026-05-20 06:13:14 prot-na_2500.pdb -52.332060 2026-05-20 06:13:49 prot-na_2600.pdb -48.203620 2026-05-20 06:14:23 prot-na_2700.pdb -49.831346 2026-05-20 06:14:56 prot-na_2800.pdb -66.274393 2026-05-20 06:15:31 prot-na_2900.pdb -63.932066 2026-05-20 06:16:06 prot-na_3000.pdb 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06:39:54 prot-na_7200.pdb -56.465374 2026-05-20 06:40:28 prot-na_7300.pdb -48.720086 2026-05-20 06:41:02 prot-na_7400.pdb -52.395293 2026-05-20 06:41:36 prot-na_7500.pdb -50.560993 2026-05-20 06:42:10 prot-na_7600.pdb -46.297044 2026-05-20 06:42:43 prot-na_7700.pdb -51.153596 2026-05-20 06:43:17 prot-na_7800.pdb -56.348988 2026-05-20 06:43:51 prot-na_7900.pdb -41.576914 2026-05-20 06:44:25 prot-na_8000.pdb -55.976068 2026-05-20 06:44:58 prot-na_8100.pdb -29.162926 2026-05-20 06:45:32 prot-na_8200.pdb -28.144866 2026-05-20 06:46:05 prot-na_8300.pdb -41.483892 2026-05-20 06:46:39 prot-na_8400.pdb -27.269152 2026-05-20 06:47:13 prot-na_8500.pdb -72.487245 2026-05-20 06:47:48 prot-na_8600.pdb -54.761075 2026-05-20 06:48:21 prot-na_8700.pdb -62.608747 2026-05-20 06:48:55 prot-na_8800.pdb -31.600864 2026-05-20 06:49:28 prot-na_8900.pdb -25.817932 2026-05-20 06:50:02 prot-na_9000.pdb -29.851791 2026-05-20 06:50:36 prot-na_9100.pdb -52.326557 2026-05-20 06:51:10 prot-na_9200.pdb -28.888074 2026-05-20 06:51:44 prot-na_9300.pdb -22.256387 2026-05-20 06:52:17 prot-na_9400.pdb -41.418803 2026-05-20 06:52:52 prot-na_9500.pdb -40.213156 2026-05-20 06:53:26 prot-na_9600.pdb -60.993981 2026-05-20 06:54:00 prot-na_9700.pdb -59.532737 2026-05-20 06:54:35 prot-na_9800.pdb -38.994680 2026-05-20 06:55:09 prot-na_9900.pdb -33.769213 2026-05-20 06:55:42 prot-na_10000.pdb -27.622362 2026-05-20 06:56:15 prot-na_10100.pdb -20.192075 2026-05-20 06:56:50 prot-na_10200.pdb -68.159458 2026-05-20 06:57:24 prot-na_10300.pdb -58.161183 2026-05-20 06:57:57 prot-na_10400.pdb -44.033434 2026-05-20 06:58:31 prot-na_10500.pdb -39.228515 2026-05-20 06:59:06 prot-na_10600.pdb -39.832738 2026-05-20 06:59:39 prot-na_10700.pdb -52.523302 2026-05-20 07:00:13 prot-na_10800.pdb -29.084599 2026-05-20 07:00:46 prot-na_10900.pdb -63.451299 2026-05-20 07:01:20 prot-na_11000.pdb -52.679992 2026-05-20 07:01:53 prot-na_11100.pdb -31.197212 2026-05-20 07:02:27 prot-na_11200.pdb -30.344117 2026-05-20 07:03:01 prot-na_11300.pdb -40.003411 2026-05-20 07:03:35 prot-na_11400.pdb -35.975874 2026-05-20 07:04:09 prot-na_11500.pdb -50.011805 2026-05-20 07:04:43 prot-na_11600.pdb -46.029992 2026-05-20 07:05:17 prot-na_11700.pdb -44.396379 2026-05-20 07:05:51 prot-na_11800.pdb -33.345375 2026-05-20 07:06:25 prot-na_11900.pdb -52.899349 2026-05-20 07:06:59 prot-na_12000.pdb -50.488854 2026-05-20 07:07:33 prot-na_12100.pdb -51.666892 2026-05-20 07:08:07 prot-na_12200.pdb -46.750634 2026-05-20 07:08:41 prot-na_12300.pdb -51.280230 2026-05-20 07:09:15 prot-na_12400.pdb -53.170139 2026-05-20 07:09:49 prot-na_12500.pdb -21.748685 2026-05-20 07:10:23 prot-na_12600.pdb -34.673134 2026-05-20 07:10:57 prot-na_12700.pdb -24.458577 2026-05-20 07:11:31 prot-na_12800.pdb -39.497543 2026-05-20 07:12:05 prot-na_12900.pdb -58.597940 2026-05-20 07:12:39 prot-na_13000.pdb -74.807967 2026-05-20 07:13:13 prot-na_13100.pdb -49.462484 2026-05-20 07:13:46 prot-na_13200.pdb -30.569729 2026-05-20 07:14:20 prot-na_13300.pdb 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/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_17800.pdb -0.810486189082 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_17900.pdb -2.22172224817 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18000.pdb -0.277949863484 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18100.pdb -0.513542579223 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18200.pdb 1.14788691423 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18300.pdb -1.03185544818 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18400.pdb -0.402055254123 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18500.pdb 0.0945987993862 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18600.pdb 0.520664551309 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18700.pdb -0.102850326744 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18800.pdb 0.0322062542452 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_18900.pdb -2.63169237251 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19000.pdb 1.30518742745 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19100.pdb -0.47556185544 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19200.pdb 0.120845669431 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19300.pdb 0.469639770835 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19400.pdb -0.230186749139 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19500.pdb 2.10542638241 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19600.pdb 0.529221883409 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19700.pdb 0.00241100281218 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19800.pdb -3.73094510463 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19900.pdb -0.534108955226 2026-05-20 07:52:09 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_20000.pdb -0.760102349656 2026-05-20 07:52:09 [..]165256710531) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19994.pdb', 0.4178272386735371) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19995.pdb', 0.08539837765323348) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19996.pdb', -0.6431479624058063) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19997.pdb', -0.40712873637934494) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19998.pdb', 0.6620263416659852) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_19999.pdb', -0.7835089627474596) ('/home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_20000.pdb', -0.760102349655721) 12597.90user 991.26system 3:48:19elapsed 99%CPU (0avgtext+0avgdata 216684maxresident)k 15400inputs+8644360outputs (15major+191977180minor)pagefaults 0swaps 2026-05-20 07:52:09 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-05-20 07:52:09 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-05-20 07:52:09 100 best scored structures 2026-05-20 07:52:09 1 prot-na_10007.pdb -5.74037562185 2026-05-20 07:52:09 2 prot-na_5850.pdb -5.71254272498 2026-05-20 07:52:09 3 prot-na_5794.pdb -5.59734534174 2026-05-20 07:52:09 4 prot-na_2024.pdb -5.49851896111 2026-05-20 07:52:09 5 prot-na_15382.pdb -5.36695335727 2026-05-20 07:52:09 6 prot-na_16651.pdb -5.23266574229 2026-05-20 07:52:09 7 prot-na_19435.pdb -5.06482304387 2026-05-20 07:52:09 8 prot-na_3088.pdb -5.04091169945 2026-05-20 07:52:09 9 prot-na_1788.pdb -5.02372068448 2026-05-20 07:52:09 10 prot-na_1052.pdb -4.99585116514 2026-05-20 07:52:09 11 prot-na_2206.pdb -4.94719783566 2026-05-20 07:52:09 12 prot-na_1793.pdb -4.94474367833 2026-05-20 07:52:09 13 prot-na_3241.pdb -4.8665361982 2026-05-20 07:52:09 14 prot-na_1828.pdb -4.86432171234 2026-05-20 07:52:09 15 prot-na_1618.pdb -4.81955678022 2026-05-20 07:52:09 16 prot-na_18841.pdb -4.8158042109 2026-05-20 07:52:09 17 prot-na_17271.pdb -4.81548842859 2026-05-20 07:52:09 18 prot-na_2329.pdb -4.77753686294 2026-05-20 07:52:09 19 prot-na_5888.pdb -4.7668847967 2026-05-20 07:52:09 20 prot-na_446.pdb -4.74391201011 2026-05-20 07:52:09 21 prot-na_1071.pdb -4.70749141199 2026-05-20 07:52:09 22 prot-na_52.pdb -4.70669999746 2026-05-20 07:52:09 23 prot-na_2995.pdb -4.69443926947 2026-05-20 07:52:09 24 prot-na_6143.pdb -4.67258662902 2026-05-20 07:52:09 25 prot-na_2785.pdb -4.64640494347 2026-05-20 07:52:09 26 prot-na_512.pdb -4.62947908832 2026-05-20 07:52:09 27 prot-na_1537.pdb -4.62803106104 2026-05-20 07:52:09 28 prot-na_2681.pdb -4.60926098726 2026-05-20 07:52:09 29 prot-na_2432.pdb -4.60666021767 2026-05-20 07:52:09 30 prot-na_2311.pdb -4.60103262545 2026-05-20 07:52:09 31 prot-na_4138.pdb -4.59744614178 2026-05-20 07:52:09 32 prot-na_8329.pdb -4.5955323279 2026-05-20 07:52:09 33 prot-na_2247.pdb -4.58281689802 2026-05-20 07:52:09 34 prot-na_1671.pdb -4.5796454293 2026-05-20 07:52:09 35 prot-na_11730.pdb -4.57280768768 2026-05-20 07:52:09 36 prot-na_5474.pdb -4.56657282434 2026-05-20 07:52:09 37 prot-na_2911.pdb -4.53827688373 2026-05-20 07:52:09 38 prot-na_4167.pdb -4.53531099552 2026-05-20 07:52:09 39 prot-na_16711.pdb -4.48227474627 2026-05-20 07:52:09 40 prot-na_8962.pdb -4.45979229809 2026-05-20 07:52:09 41 prot-na_2087.pdb -4.45839205466 2026-05-20 07:52:09 42 prot-na_4550.pdb -4.45175796374 2026-05-20 07:52:09 43 prot-na_16858.pdb -4.45060484537 2026-05-20 07:52:09 44 prot-na_13602.pdb -4.45014563222 2026-05-20 07:52:09 45 prot-na_5869.pdb -4.44957464052 2026-05-20 07:52:09 46 prot-na_11888.pdb -4.44943004934 2026-05-20 07:52:09 47 prot-na_19298.pdb -4.42714327695 2026-05-20 07:52:09 48 prot-na_3344.pdb -4.42595021532 2026-05-20 07:52:09 49 prot-na_19042.pdb -4.4031927174 2026-05-20 07:52:09 50 prot-na_6238.pdb -4.38291804257 2026-05-20 07:52:09 51 prot-na_15218.pdb -4.38059002182 2026-05-20 07:52:09 52 prot-na_5837.pdb -4.35279905179 2026-05-20 07:52:09 53 prot-na_5309.pdb -4.34446915733 2026-05-20 07:52:09 54 prot-na_229.pdb -4.34158791873 2026-05-20 07:52:09 55 prot-na_3466.pdb -4.33114144408 2026-05-20 07:52:09 56 prot-na_1803.pdb -4.32722861663 2026-05-20 07:52:09 57 prot-na_2885.pdb -4.3186541742 2026-05-20 07:52:09 58 prot-na_3454.pdb -4.31448344403 2026-05-20 07:52:09 59 prot-na_7641.pdb -4.31068572956 2026-05-20 07:52:09 60 prot-na_4655.pdb -4.30819747148 2026-05-20 07:52:09 61 prot-na_761.pdb -4.30765627168 2026-05-20 07:52:09 62 prot-na_6441.pdb -4.29664980771 2026-05-20 07:52:09 63 prot-na_4524.pdb -4.29639789287 2026-05-20 07:52:09 64 prot-na_10562.pdb -4.28861009787 2026-05-20 07:52:09 65 prot-na_1089.pdb -4.28520584716 2026-05-20 07:52:09 66 prot-na_4386.pdb -4.28344881021 2026-05-20 07:52:09 67 prot-na_3801.pdb -4.26617271639 2026-05-20 07:52:09 68 prot-na_131.pdb -4.25919990516 2026-05-20 07:52:09 69 prot-na_1266.pdb -4.25571013082 2026-05-20 07:52:09 70 prot-na_971.pdb -4.24438921088 2026-05-20 07:52:09 71 prot-na_1620.pdb -4.23656531493 2026-05-20 07:52:09 72 prot-na_2318.pdb -4.21694599827 2026-05-20 07:52:09 73 prot-na_1737.pdb -4.2165884296 2026-05-20 07:52:09 74 prot-na_15993.pdb -4.21557967905 2026-05-20 07:52:09 75 prot-na_17157.pdb -4.2142684823 2026-05-20 07:52:09 76 prot-na_15934.pdb -4.20903826264 2026-05-20 07:52:09 77 prot-na_9971.pdb -4.19580945434 2026-05-20 07:52:09 78 prot-na_1247.pdb -4.19131397178 2026-05-20 07:52:09 79 prot-na_4428.pdb -4.18839053473 2026-05-20 07:52:09 80 prot-na_16896.pdb -4.18409824289 2026-05-20 07:52:09 81 prot-na_14738.pdb -4.17978465437 2026-05-20 07:52:09 82 prot-na_3717.pdb -4.16455845856 2026-05-20 07:52:09 83 prot-na_12926.pdb -4.16451558768 2026-05-20 07:52:09 84 prot-na_5091.pdb -4.16362764081 2026-05-20 07:52:09 85 prot-na_8620.pdb -4.16067607251 2026-05-20 07:52:09 86 prot-na_11360.pdb -4.15468564683 2026-05-20 07:52:09 87 prot-na_888.pdb -4.14948987434 2026-05-20 07:52:09 88 prot-na_16444.pdb -4.1471454088 2026-05-20 07:52:09 89 prot-na_5786.pdb -4.1452108705 2026-05-20 07:52:09 90 prot-na_19202.pdb -4.1328382853 2026-05-20 07:52:09 91 prot-na_16884.pdb -4.13091429479 2026-05-20 07:52:09 92 prot-na_1882.pdb -4.12813036758 2026-05-20 07:52:09 93 prot-na_1300.pdb -4.12299798575 2026-05-20 07:52:09 94 prot-na_19170.pdb -4.11369621072 2026-05-20 07:52:09 95 prot-na_11132.pdb -4.10138890384 2026-05-20 07:52:09 96 prot-na_5184.pdb -4.09037769619 2026-05-20 07:52:09 97 prot-na_7462.pdb -4.08652217393 2026-05-20 07:52:09 98 prot-na_7519.pdb -4.08316805368 2026-05-20 07:52:09 99 prot-na_573.pdb -4.07919335533 2026-05-20 07:52:09 100 prot-na_1480.pdb -4.07718309043 2026-05-20 07:52:09 Chains: B 2026-05-20 07:52:24 100 best scored structures 2026-05-20 07:52:24 GRAMM analysis selected for further analysis: prot-na_15 2026-05-20 07:52:24 Cluster #1 with 6 structures 2026-05-20 07:52:24 1 prot-na_2024.pdb -5.49851896111 2026-05-20 07:52:24 2 prot-na_16651.pdb -5.23266574229 2026-05-20 07:52:24 3 prot-na_17271.pdb -4.81548842859 2026-05-20 07:52:24 4 prot-na_6143.pdb -4.67258662902 2026-05-20 07:52:24 5 prot-na_1671.pdb -4.5796454293 2026-05-20 07:52:24 6 prot-na_3801.pdb -4.26617271639 2026-05-20 07:52:24 Cluster #2 with 5 structures 2026-05-20 07:52:24 1 prot-na_1793.pdb -4.94474367833 2026-05-20 07:52:24 2 prot-na_1618.pdb -4.81955678022 2026-05-20 07:52:24 3 prot-na_14738.pdb -4.17978465437 2026-05-20 07:52:24 4 prot-na_5786.pdb -4.1452108705 2026-05-20 07:52:24 5 prot-na_16884.pdb -4.13091429479 2026-05-20 07:52:24 Sent to refinement: clusters_found|prot-na_2024.pdb|prot-na_1793.pdb 2026-05-20 07:52:24 Sent to refinement: clusters_found|prot-na_2024.pdb|prot-na_1793.pdb 2026-05-20 07:52:24 DARS clustering end 2026-05-20 07:52:24 MC (refinement) init 2026-05-20 07:52:24 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/ 2026-05-20 07:52:24 Refinement of #1 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_2024.pdb 2026-05-20 07:52:24 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb 2026-05-20 07:56:02 Refinement of #2 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_1793.pdb 2026-05-20 07:56:02 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb 2026-05-20 07:59:41 start - parameters: File name /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain B has not P atom Missed atom CG in the LYS 94 Missed atom CD in the LYS 94 Missed atom CE in the LYS 94 Missed atom NZ in the LYS 94 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom OG in the SER 99 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the LYS 136 Missed atom CD in the LYS 136 Missed atom CE in the LYS 136 Missed atom NZ in the LYS 136 Missed atom CG in the LYS 137 Missed atom CD in the LYS 137 Missed atom CE in the LYS 137 Missed atom NZ in the LYS 137 Missed atom CG in the GLU 145 Missed atom CD in the GLU 145 Missed atom OE1 in the GLU 145 Missed atom OE2 in the GLU 145 Missed atom CG in the ARG 174 Missed atom CD in the ARG 174 Missed atom NE in the ARG 174 Missed atom CZ in the ARG 174 Missed atom NH1 in the ARG 174 Missed atom NH2 in the ARG 174 Missed atom CG in the ARG 188 Missed atom CD in the ARG 188 Missed atom NE in the ARG 188 Missed atom CZ in the ARG 188 Missed atom NH1 in the ARG 188 Missed atom NH2 in the ARG 188 Missed atom CG in the GLN 190 Missed atom CD in the GLN 190 Missed atom OE1 in the GLN 190 Missed atom NE2 in the GLN 190 Missed atom CG in the LYS 191 Missed atom CD in the LYS 191 Missed atom CE in the LYS 191 Missed atom NZ in the LYS 191 0 - -608711.81 -836951.04 -171760.76 400000.00 1 T -680601.33 -838713.95 -201887.38 360000.00 T= 14926.475 K progress 0.1 2 R -704607.23 -857412.39 -207194.84 360000.00 T= 14867.655 K progress 0.2 3 T -110429.82 -855229.89 -215199.93 960000.00 T= 14647.08 K progress 0.3 4 R -129098.26 -889947.78 -239150.48 1000000.00 T= 14632.375 K progress 0.4 5 R -442430.11 -886442.34 -235987.77 680000.00 T= 14617.67 K progress 0.5 6 T -361477.82 -846898.13 -234579.68 720000.00 T= 14573.555 K progress 0.6 7 T -441254.52 -821140.50 -220114.01 600000.00 T= 14558.85 K progress 0.7 8 T -481594.13 -827457.81 -214136.31 560000.00 T= 14544.145 K progress 0.8 9 T -595443.82 -756620.74 -198823.07 360000.00 T= 14529.44 K progress 0.9 10 T -568770.32 -835445.80 -213324.52 480000.00 T= 14514.735 K progress 1.0 11 R -457031.73 -774860.02 -202171.71 520000.00 T= 14441.21 K progress 1.1 12 R -513355.16 -793312.14 -200043.02 480000.00 T= 14426.505 K progress 1.2 13 T -466214.77 -749384.71 -196830.06 480000.00 T= 14397.095 K progress 1.3 14 R -579064.88 -834282.32 -224782.56 480000.00 T= 14382.39 K progress 1.4 15 R -407228.12 -824495.32 -222732.80 640000.00 T= 14308.865 K progress 1.5 16 T -370050.54 -684870.12 -165180.41 480000.00 T= 14294.16 K progress 1.6 17 T -327526.46 -658030.97 -149495.49 480000.00 T= 14279.455 K progress 1.7 18 R -327623.80 -658030.97 -149592.83 480000.00 T= 14250.045 K progress 1.8 19 R -349483.33 -676810.19 -152673.14 480000.00 T= 14235.34 K progress 1.9 20 R -352802.50 -691235.78 -141566.72 480000.00 T= 14205.93 K progress 2.0 21 R -351880.15 -681775.24 -150104.91 480000.00 T= 14191.225 K progress 2.1 22 T -237256.35 -708658.69 -168597.66 640000.00 T= 14147.11 K progress 2.2 23 R -296960.42 -726307.40 -170653.01 600000.00 T= 14132.405 K progress 2.3 24 T -424843.31 -750686.86 -154156.45 480000.00 T= 14117.7 K progress 2.4 25 R -353283.78 -686035.15 -147248.63 480000.00 T= 14088.29 K progress 2.5 26 R -347661.82 -678388.06 -149273.76 480000.00 T= 14073.585 K progress 2.6 27 T -422939.78 -613995.96 -128943.82 320000.00 T= 14058.88 K progress 2.7 28 R -420370.92 -611971.31 -128399.61 320000.00 T= 14044.175 K progress 2.8 29 T -418308.60 -598286.36 -140022.24 320000.00 T= 14014.765 K progress 2.9 30 R -504191.06 -632133.96 -152057.10 280000.00 T= 14000.06 K progress 3.0 31 T -420938.51 -561352.81 -139585.70 280000.00 T= 13985.355 K progress 3.1 32 T -252781.31 -562250.32 -130530.99 440000.00 T= 13970.65 K progress 3.2 33 T -545115.81 -540426.30 -124689.51 120000.00 T= 13955.945 K progress 3.3 34 T -425428.91 -481241.67 -104187.24 160000.00 T= 13926.535 K progress 3.4 35 T -554108.17 -539639.11 -134469.07 120000.00 T= 13911.83 K progress 3.5 36 T -557769.08 -663167.95 -174601.13 280000.00 T= 13897.125 K progress 3.6 37 T -624446.31 -760953.84 -183492.47 320000.00 T= 13838.305 K progress 3.7 38 T -654354.74 -840855.78 -213498.96 400000.00 T= 13823.6 K progress 3.8 39 R -648848.18 -832409.38 -216438.80 400000.00 T= 13808.895 K progress 3.9 40 R -650626.66 -837527.77 -213098.89 400000.00 T= 13764.78 K progress 4.0 41 R -652445.57 -839213.54 -213232.03 400000.00 T= 13735.37 K progress 4.1 42 R -657496.98 -843051.00 -214445.98 400000.00 T= 13705.96 K progress 4.2 43 T -701051.10 -788317.06 -192734.05 280000.00 T= 13691.255 K progress 4.3 44 T -729431.46 -765306.02 -204125.44 240000.00 T= 13661.845 K progress 4.4 45 T -624381.54 -720535.12 -183846.42 280000.00 T= 13647.14 K progress 4.5 46 T -716913.58 -779108.19 -217805.39 280000.00 T= 13603.025 K progress 4.6 47 T -597940.05 -761520.79 -196419.25 360000.00 T= 13529.5 K progress 4.7 48 R -508415.90 -726894.92 -181520.98 400000.00 T= 13514.795 K progress 4.8 49 R -623473.96 -746316.87 -197157.09 320000.00 T= 13485.385 K progress 4.9 50 T -778344.68 -757734.73 -180609.95 160000.00 T= 13470.68 K progress 5.0 51 T -645378.95 -739534.42 -185844.53 280000.00 T= 13441.27 K progress 5.1 52 T -856597.69 -771460.45 -205137.24 120000.00 T= 13426.565 K progress 5.2 53 R -869882.65 -776869.48 -213013.17 120000.00 T= 13323.63 K progress 5.3 54 T -868658.32 -792747.22 -195911.10 120000.00 T= 13264.81 K progress 5.4 55 R -894336.39 -780877.34 -193459.04 80000.00 T= 13250.105 K progress 5.5 56 R -421531.60 -715536.70 -185994.90 480000.00 T= 13235.4 K progress 5.6 57 R -790972.58 -723893.94 -187078.64 120000.00 T= 13220.695 K progress 5.7 58 R -857545.11 -784086.07 -193459.04 120000.00 T= 13176.58 K progress 5.8 59 T -674055.53 -738006.13 -176049.41 240000.00 T= 13161.875 K progress 5.9 60 R -643387.05 -736902.44 -186484.60 280000.00 T= 13147.17 K progress 6.0 61 T -714974.60 -740025.56 -174949.04 200000.00 T= 13132.465 K progress 6.1 62 T -577845.78 -696329.85 -161515.93 280000.00 T= 13103.055 K progress 6.2 63 R -582330.77 -701035.42 -161295.34 280000.00 T= 13073.645 K progress 6.3 64 T -550707.35 -735038.68 -175668.66 360000.00 T= 13044.235 K progress 6.4 65 T -632429.21 -698905.61 -173523.60 240000.00 T= 13029.53 K progress 6.5 66 T -656346.32 -719905.02 -176441.30 240000.00 T= 13014.825 K progress 6.6 67 T -661016.65 -757831.34 -183185.31 280000.00 T= 13000.12 K progress 6.7 68 R -853999.02 -745999.97 -187999.05 80000.00 T= 12985.415 K progress 6.8 69 T -578160.51 -753442.90 -184717.61 360000.00 T= 12970.71 K progress 6.9 70 R -513664.34 -725753.93 -187910.41 400000.00 T= 12911.89 K progress 7.0 71 T -568530.87 -700182.02 -188348.85 320000.00 T= 12897.185 K progress 7.1 72 R -580302.65 -711401.64 -188901.01 320000.00 T= 12853.07 K progress 7.2 73 R -787409.04 -814854.93 -212554.11 240000.00 T= 12838.365 K progress 7.3 74 R -800374.78 -828318.16 -212056.62 240000.00 T= 12794.25 K progress 7.4 75 R -718431.99 -769824.08 -188607.91 240000.00 T= 12764.84 K progress 7.5 76 T -777649.63 -753324.23 -184325.41 160000.00 T= 12735.43 K progress 7.6 77 R -783865.71 -753300.96 -190564.76 160000.00 T= 12706.02 K progress 7.7 78 R -766062.66 -763199.91 -202862.74 200000.00 T= 12691.315 K progress 7.8 79 T -798946.75 -799431.87 -199514.88 200000.00 T= 12661.905 K progress 7.9 80 R -806878.25 -801778.39 -205099.87 200000.00 T= 12632.495 K progress 8.0 81 T -902726.95 -884430.44 -218296.52 200000.00 T= 12603.085 K progress 8.1 82 R -843491.70 -876020.65 -207471.05 240000.00 T= 12588.38 K progress 8.2 83 T -775431.58 -834179.11 -221252.47 280000.00 T= 12558.97 K progress 8.3 84 R -748640.51 -826499.26 -202141.24 280000.00 T= 12514.855 K progress 8.4 85 R -724061.51 -806869.44 -197192.07 280000.00 T= 12485.445 K progress 8.5 86 R -729051.76 -813418.06 -195633.70 280000.00 T= 12441.33 K progress 8.6 87 T -808906.10 -807757.18 -201148.92 200000.00 T= 12426.625 K progress 8.7 88 R -706251.26 -819315.94 -206935.31 320000.00 T= 12411.92 K progress 8.8 89 R -742091.72 -820991.66 -201100.06 280000.00 T= 12397.215 K progress 8.9 90 R -706251.26 -819315.94 -206935.31 320000.00 T= 12367.805 K progress 9.0 91 R -725776.02 -840892.66 -204883.36 320000.00 T= 12338.395 K progress 9.1 92 R -720763.72 -835880.35 -204883.36 320000.00 T= 12323.69 K progress 9.2 93 T -697421.30 -838228.88 -219192.42 360000.00 T= 12294.28 K progress 9.3 94 T -696468.04 -877725.92 -218742.12 400000.00 T= 12279.575 K progress 9.4 95 R -635697.13 -827571.73 -208125.39 400000.00 T= 12264.87 K progress 9.5 96 T -688443.82 -800036.22 -208407.59 320000.00 T= 12220.755 K progress 9.6 97 R -702053.53 -816567.50 -205486.04 320000.00 T= 12161.935 K progress 9.7 98 T -677604.19 -857247.53 -220356.66 400000.00 T= 12088.41 K progress 9.8 99 R -766907.93 -841699.58 -205208.35 280000.00 T= 12029.59 K progress 9.9 100 T -598325.63 -839129.40 -199196.23 440000.00 T= 11985.475 K progress 10.0 101 T -598817.79 -808248.80 -190568.99 400000.00 T= 11956.065 K progress 10.1 102 T -492567.56 -688795.51 -163772.05 360000.00 T= 11941.36 K progress 10.2 103 T -805147.42 -809988.28 -195159.13 200000.00 T= 11926.655 K progress 10.3 104 R -811152.41 -812271.66 -198880.75 200000.00 T= 11867.835 K progress 10.4 105 R -734374.32 -757187.94 -177186.38 200000.00 T= 11853.13 K progress 10.5 106 R -678183.07 -716114.58 -162068.49 200000.00 T= 11823.72 K progress 10.6 107 T -590772.00 -787724.33 -203047.68 400000.00 T= 11809.015 K progress 10.7 108 R -751626.16 -774637.66 -216988.50 240000.00 T= 11794.31 K progress 10.8 109 R -612854.74 -796203.79 -216650.95 400000.00 T= 11764.9 K progress 10.9 110 R -756148.70 -785946.28 -210202.42 240000.00 T= 11735.49 K progress 11.0 111 T -569304.37 -647876.79 -161427.58 240000.00 T= 11720.785 K progress 11.1 112 R -577875.23 -629318.51 -148556.72 200000.00 T= 11706.08 K progress 11.2 113 R -569304.37 -647876.79 -161427.58 240000.00 T= 11676.67 K progress 11.3 114 T -712208.79 -782214.93 -209993.86 280000.00 T= 11661.965 K progress 11.4 115 R -726167.06 -794827.08 -211339.98 280000.00 T= 11647.26 K progress 11.5 116 T -672279.37 -703659.88 -168619.49 200000.00 T= 11632.555 K progress 11.6 117 R -705477.54 -722735.79 -182741.75 200000.00 T= 11617.85 K progress 11.7 118 T -680589.94 -647779.50 -152810.44 120000.00 T= 11603.145 K progress 11.8 119 R -822828.24 -721346.22 -181482.01 80000.00 T= 11573.735 K progress 11.9 120 R -836502.59 -742025.94 -174476.66 80000.00 T= 11559.03 K progress 12.0 121 R -862715.48 -764632.38 -178083.10 80000.00 T= 11544.325 K progress 12.1 122 T -598714.23 -678691.37 -160022.86 240000.00 T= 11367.865 K progress 12.2 123 R -567595.92 -685876.04 -161719.88 280000.00 T= 11353.16 K progress 12.3 124 R -561662.78 -649295.08 -152367.70 240000.00 T= 11323.75 K progress 12.4 125 T -454969.68 -650259.02 -164710.67 360000.00 T= 11309.045 K progress 12.5 126 T -565970.77 -741694.11 -184276.67 360000.00 T= 11294.34 K progress 12.6 127 T -562627.15 -655700.26 -186926.89 280000.00 T= 11279.635 K progress 12.7 128 R -581676.60 -672425.38 -189251.22 280000.00 T= 11220.815 K progress 12.8 129 R -584190.45 -672401.56 -191788.89 280000.00 T= 11161.995 K progress 12.9 130 R -576460.98 -662993.71 -193467.27 280000.00 T= 11088.47 K progress 13.0 131 R -335913.36 -603104.27 -172809.09 440000.00 T= 11044.355 K progress 13.1 132 T -356139.04 -616380.43 -179758.61 440000.00 T= 11000.24 K progress 13.2 133 T -492589.04 -607156.69 -165432.34 280000.00 T= 10985.535 K progress 13.3 134 T -420671.94 -563236.67 -137435.28 280000.00 T= 10941.42 K progress 13.4 135 T -476890.04 -582749.53 -134140.51 240000.00 T= 10926.715 K progress 13.5 136 R -593457.38 -576581.46 -136875.92 120000.00 T= 10897.305 K progress 13.6 137 T -597615.02 -638329.51 -159285.51 200000.00 T= 10882.6 K progress 13.7 138 T -620778.45 -571505.11 -129273.34 80000.00 T= 10823.78 K progress 13.8 139 R -681546.30 -612771.09 -148775.21 80000.00 T= 10809.075 K progress 13.9 140 R -633585.89 -582482.16 -131103.73 80000.00 T= 10794.37 K progress 14.0 141 R -656157.40 -596974.99 -139182.41 80000.00 T= 10779.665 K progress 14.1 142 R -467979.25 -573538.27 -134440.98 240000.00 T= 10764.96 K progress 14.2 143 R -354953.63 -548341.17 -126612.46 320000.00 T= 10750.255 K progress 14.3 144 R -381094.18 -567738.86 -133355.32 320000.00 T= 10735.55 K progress 14.4 145 T -504078.22 -499450.85 -124627.37 120000.00 T= 10720.845 K progress 14.5 146 R -573807.50 -526032.25 -127775.25 80000.00 T= 10691.435 K progress 14.6 147 T -444884.44 -479433.13 -125451.32 160000.00 T= 10647.32 K progress 14.7 148 T -196437.05 -492262.98 -144174.07 440000.00 T= 10617.91 K progress 14.8 149 R -439447.00 -530222.19 -149224.81 240000.00 T= 10603.205 K progress 14.9 150 T -372886.37 -543436.38 -149449.99 320000.00 T= 10573.795 K progress 15.0 151 R -359762.01 -510210.18 -129551.83 280000.00 T= 10559.09 K progress 15.1 152 T -440534.78 -481857.62 -118677.15 160000.00 T= 10485.565 K progress 15.2 153 R -419544.25 -464830.28 -114713.97 160000.00 T= 10426.745 K progress 15.3 154 R -399372.15 -446933.69 -112438.46 160000.00 T= 10412.04 K progress 15.4 155 T -267153.08 -374931.52 -92221.56 200000.00 T= 10367.925 K progress 15.5 156 R -302971.17 -403072.31 -99898.86 200000.00 T= 10353.22 K progress 15.6 157 T -284062.76 -366331.78 -77730.98 160000.00 T= 10323.81 K progress 15.7 158 T -323112.62 -395141.21 -87971.41 160000.00 T= 10309.105 K progress 15.8 159 T -261283.45 -469248.96 -112034.49 320000.00 T= 10279.695 K progress 15.9 160 R -525262.07 -551616.81 -133645.26 160000.00 T= 10235.58 K progress 16.0 161 R -601197.33 -624114.33 -137083.00 160000.00 T= 10176.76 K progress 16.1 162 T -490605.63 -526052.14 -124553.49 160000.00 T= 10162.055 K progress 16.2 163 R -561814.36 -541849.37 -139964.99 120000.00 T= 10147.35 K progress 16.3 164 R -558089.96 -543327.10 -134762.85 120000.00 T= 10117.94 K progress 16.4 165 R -630706.61 -598076.59 -152630.02 120000.00 T= 10103.235 K progress 16.5 166 R -625643.34 -593013.32 -152630.02 120000.00 T= 10088.53 K progress 16.6 167 T -638786.85 -573782.35 -145004.50 80000.00 T= 10073.825 K progress 16.7 168 T -725510.99 -576110.62 -149400.37 0.00 T= 10044.415 K progress 16.8 169 R -634254.36 -535725.81 -138528.55 40000.00 T= 10015.005 K progress 16.9 170 T -548100.82 -536415.49 -131685.34 120000.00 T= 10000.3 K progress 17.0 171 R -548857.72 -535189.38 -133668.34 120000.00 T= 9985.595 K progress 17.1 172 R -554819.11 -537380.04 -137439.07 120000.00 T= 9970.89 K progress 17.2 173 R -576045.46 -493951.47 -122093.99 40000.00 T= 9956.185 K progress 17.3 174 R -561555.31 -483713.35 -117841.96 40000.00 T= 9941.48 K progress 17.4 175 T -639664.73 -581522.01 -138142.71 80000.00 T= 9926.775 K progress 17.5 176 R -646607.90 -584484.78 -142123.12 80000.00 T= 9882.66 K progress 17.6 177 T -502900.69 -593876.35 -149024.34 240000.00 T= 9867.955 K progress 17.7 178 T -483476.53 -670628.68 -172847.86 360000.00 T= 9853.25 K progress 17.8 179 R -436401.68 -735744.18 -180657.50 480000.00 T= 9838.545 K progress 17.9 180 R -568347.06 -708109.62 -180237.44 320000.00 T= 9823.84 K progress 18.0 181 T -746929.60 -789233.15 -197696.45 240000.00 T= 9794.43 K progress 18.1 182 R -745088.55 -782290.49 -202798.07 240000.00 T= 9750.315 K progress 18.2 183 R -783016.95 -805147.71 -217869.24 240000.00 T= 9706.2 K progress 18.3 184 T -743000.02 -814905.72 -208094.30 280000.00 T= 9691.495 K progress 18.4 185 R -783452.56 -846189.61 -217262.95 280000.00 T= 9647.38 K progress 18.5 186 R -774580.17 -838875.20 -215704.97 280000.00 T= 9617.97 K progress 18.6 187 R -763642.93 -831545.93 -212097.00 280000.00 T= 9603.265 K progress 18.7 188 R -774278.31 -837816.51 -216461.80 280000.00 T= 9573.855 K progress 18.8 189 R -735599.24 -836810.23 -218789.01 320000.00 T= 9515.035 K progress 18.9 190 T -722210.44 -798328.33 -203882.11 280000.00 T= 9500.33 K progress 19.0 191 T -660018.88 -732309.95 -167708.92 240000.00 T= 9456.215 K progress 19.1 192 R -563057.43 -676787.46 -166269.97 280000.00 T= 9412.1 K progress 19.2 193 R -647187.07 -718241.47 -168945.61 240000.00 T= 9382.69 K progress 19.3 194 R -640066.03 -742519.18 -177546.85 280000.00 T= 9367.985 K progress 19.4 195 T -695080.82 -711688.32 -183392.50 200000.00 T= 9279.755 K progress 19.5 196 T -641612.79 -637902.29 -163710.50 160000.00 T= 9220.935 K progress 19.6 197 R -596405.44 -638215.12 -158190.32 200000.00 T= 9162.115 K progress 19.7 198 R -706127.33 -661999.17 -164128.16 120000.00 T= 9147.41 K progress 19.8 199 T -709974.69 -590397.39 -159577.30 40000.00 T= 9118.0 K progress 19.9 200 R -692905.91 -580298.53 -152607.38 40000.00 T= 9103.295 K progress 20.0 Long traj 201 R -660910.63 -581378.72 -159531.92 80000.00 T= 9088.59 K progress 20.1 202 R -673939.67 -593157.47 -160782.19 80000.00 T= 9073.885 K progress 20.2 203 T -678532.09 -600433.43 -158098.66 80000.00 T= 9059.18 K progress 20.3 204 T -604687.88 -611665.35 -153022.54 160000.00 T= 9044.475 K progress 20.4 205 T -590957.44 -560949.79 -150007.65 120000.00 T= 9029.77 K progress 20.5 206 T -615807.83 -550940.85 -144866.98 80000.00 T= 9015.065 K progress 20.6 207 T -438760.86 -560190.74 -158570.12 280000.00 T= 9000.36 K progress 20.7 208 T -637331.41 -636414.17 -160917.23 160000.00 T= 8985.655 K progress 20.8 209 T -734103.19 -717602.40 -176500.80 160000.00 T= 8970.95 K progress 20.9 210 R -677079.98 -694910.51 -182169.47 200000.00 T= 8956.245 K progress 21.0 211 R -747717.06 -734433.64 -173283.42 160000.00 T= 8941.54 K progress 21.1 212 T -724229.07 -707786.00 -176443.06 160000.00 T= 8897.425 K progress 21.2 213 R -742539.23 -707752.77 -194786.46 160000.00 T= 8882.72 K progress 21.3 214 T -677374.61 -670624.79 -166749.82 160000.00 T= 8853.31 K progress 21.4 215 T -463537.13 -630244.81 -153292.32 320000.00 T= 8838.605 K progress 21.5 216 R -672307.29 -661141.87 -171165.42 160000.00 T= 8823.9 K progress 21.6 217 T -673064.42 -660722.81 -172341.61 160000.00 T= 8720.965 K progress 21.7 218 R -675797.07 -665498.50 -170298.58 160000.00 T= 8691.555 K progress 21.8 219 R -687941.58 -673274.46 -174667.12 160000.00 T= 8662.145 K progress 21.9 220 T -655267.71 -700412.21 -194855.51 240000.00 T= 8588.62 K progress 22.0 221 T -610825.52 -707202.88 -183622.64 280000.00 T= 8573.915 K progress 22.1 222 T -652653.08 -730832.69 -201820.39 280000.00 T= 8559.21 K progress 22.2 223 T -552307.55 -632412.74 -159894.81 240000.00 T= 8515.095 K progress 22.3 224 R -607565.14 -606691.99 -160873.15 160000.00 T= 8485.685 K progress 22.4 225 T -630166.34 -624919.87 -165246.47 160000.00 T= 8441.57 K progress 22.5 226 R -671796.72 -651913.95 -179882.77 160000.00 T= 8426.865 K progress 22.6 227 T -678007.83 -630142.16 -167865.67 120000.00 T= 8323.93 K progress 22.7 228 R -681220.59 -633354.92 -167865.67 120000.00 T= 8309.225 K progress 22.8 229 R -676864.56 -629130.44 -167734.12 120000.00 T= 8294.52 K progress 22.9 230 R -708639.05 -618837.56 -169801.49 80000.00 T= 8279.815 K progress 23.0 231 R -637279.52 -601921.45 -155358.07 120000.00 T= 8265.11 K progress 23.1 232 R -648844.41 -607332.73 -161511.68 120000.00 T= 8250.405 K progress 23.2 233 R -649191.89 -611292.28 -157899.62 120000.00 T= 8235.7 K progress 23.3 234 R -722073.80 -660173.81 -181899.99 120000.00 T= 8220.995 K progress 23.4 235 R -720084.10 -658184.11 -181899.99 120000.00 T= 8206.29 K progress 23.5 236 R -734048.98 -667919.64 -186129.34 120000.00 T= 8176.88 K progress 23.6 237 R -652773.77 -668353.97 -184419.80 200000.00 T= 8162.175 K progress 23.7 238 R -645688.61 -640579.43 -165109.17 160000.00 T= 8147.47 K progress 23.8 239 R -538372.30 -608930.08 -169442.23 240000.00 T= 8132.765 K progress 23.9 240 T -547703.77 -657221.66 -170482.11 280000.00 T= 8103.355 K progress 24.0 241 T -563936.93 -697196.59 -186740.34 320000.00 T= 8044.535 K progress 24.1 242 T -574603.02 -662161.69 -192441.32 280000.00 T= 8029.83 K progress 24.2 243 T -502910.59 -580080.80 -162829.79 240000.00 T= 8000.42 K progress 24.3 244 T -513987.02 -651908.71 -182078.31 320000.00 T= 7985.715 K progress 24.4 245 T -284776.50 -693732.44 -191044.06 600000.00 T= 7926.895 K progress 24.5 246 T -444077.61 -715604.24 -168473.37 440000.00 T= 7912.19 K progress 24.6 247 R -356180.68 -620562.08 -175618.60 440000.00 T= 7882.78 K progress 24.7 248 T -414385.04 -668498.07 -185886.98 440000.00 T= 7838.665 K progress 24.8 249 R -534978.80 -692419.60 -162559.20 320000.00 T= 7823.96 K progress 24.9 250 R -546311.74 -695716.83 -170594.92 320000.00 T= 7735.73 K progress 25.0 251 T -600447.70 -635049.72 -165397.98 200000.00 T= 7515.155 K progress 25.1 252 R -564611.78 -634053.15 -170558.63 240000.00 T= 7500.45 K progress 25.2 253 T -522447.76 -652794.04 -149653.72 280000.00 T= 7471.04 K progress 25.3 254 T -620495.13 -676378.00 -184117.14 240000.00 T= 7456.335 K progress 25.4 255 R -629109.74 -682042.44 -187067.30 240000.00 T= 7426.925 K progress 25.5 256 T -513007.62 -676469.25 -156538.36 320000.00 T= 7412.22 K progress 25.6 257 T -455154.26 -690430.82 -164723.44 400000.00 T= 7382.81 K progress 25.7 258 T -456363.15 -640947.24 -175415.91 360000.00 T= 7353.4 K progress 25.8 259 T -572250.98 -604387.52 -167863.46 200000.00 T= 7338.695 K progress 25.9 260 R -578274.15 -628998.88 -189275.27 240000.00 T= 7235.76 K progress 26.0 261 T -631239.65 -620512.63 -170727.02 160000.00 T= 7221.055 K progress 26.1 262 R -525139.15 -619289.67 -185849.48 280000.00 T= 7191.645 K progress 26.2 263 R -540327.77 -593875.68 -186452.09 240000.00 T= 7176.94 K progress 26.3 264 R -584952.07 -624556.74 -200395.33 240000.00 T= 7147.53 K progress 26.4 265 R -708741.04 -644499.49 -184241.55 120000.00 T= 7029.89 K progress 26.5 266 R -708058.31 -645207.11 -182851.20 120000.00 T= 7000.48 K progress 26.6 267 R -706396.83 -648518.15 -177878.68 120000.00 T= 6809.315 K progress 26.7 268 T -800264.76 -714616.10 -205648.65 120000.00 T= 6779.905 K progress 26.8 269 R -766376.62 -716641.47 -209735.15 160000.00 T= 6662.265 K progress 26.9 270 R -767858.04 -675922.18 -171935.86 80000.00 T= 6632.855 K progress 27.0 271 R -769439.38 -718311.20 -211128.18 160000.00 T= 6603.445 K progress 27.1 272 T -784121.72 -716191.24 -187930.47 120000.00 T= 6588.74 K progress 27.2 273 R -781307.36 -689184.49 -172122.88 80000.00 T= 6544.625 K progress 27.3 274 T -751983.20 -655521.37 -176461.83 80000.00 T= 6515.215 K progress 27.4 275 T -746400.10 -652556.70 -173843.40 80000.00 T= 6471.1 K progress 27.5 276 R -752455.06 -660422.17 -172032.88 80000.00 T= 6412.28 K progress 27.6 277 T -816486.94 -713853.79 -182633.15 80000.00 T= 6382.87 K progress 27.7 278 R -804938.55 -712640.90 -172297.65 80000.00 T= 6309.345 K progress 27.8 279 R -762425.54 -686029.78 -156395.76 80000.00 T= 6265.23 K progress 27.9 280 R -767507.83 -687540.93 -159966.90 80000.00 T= 6191.705 K progress 28.0 281 R -703473.45 -643606.08 -139867.37 80000.00 T= 6162.295 K progress 28.1 282 T -840760.56 -714929.60 -165830.96 40000.00 T= 6147.59 K progress 28.2 283 R -747752.72 -659985.73 -167766.99 80000.00 T= 6132.885 K progress 28.3 284 R -745009.24 -653495.57 -171513.67 80000.00 T= 6118.18 K progress 28.4 285 R -744844.52 -686732.40 -178112.12 120000.00 T= 6103.475 K progress 28.5 286 R -863577.33 -729776.24 -173801.09 40000.00 T= 6000.54 K progress 28.6 287 T -805338.88 -711578.50 -173760.38 80000.00 T= 5985.835 K progress 28.7 288 T -861616.49 -724998.83 -176617.67 40000.00 T= 5971.13 K progress 28.8 289 T -856052.42 -724896.98 -171155.44 40000.00 T= 5882.9 K progress 28.9 290 R -721815.25 -670993.24 -170822.01 120000.00 T= 5853.49 K progress 29.0 291 R -722189.32 -641592.01 -160597.32 80000.00 T= 5809.375 K progress 29.1 292 R -733973.03 -648810.74 -165162.28 80000.00 T= 5706.44 K progress 29.2 293 R -753317.32 -666283.48 -167033.84 80000.00 T= 5677.03 K progress 29.3 294 T -760299.78 -719077.81 -161221.97 120000.00 T= 5618.21 K progress 29.4 295 R -794924.82 -713566.67 -161358.15 80000.00 T= 5515.275 K progress 29.5 296 R -756544.98 -739005.35 -177539.63 160000.00 T= 5456.455 K progress 29.6 297 R -728617.27 -723207.27 -165409.99 160000.00 T= 5382.93 K progress 29.7 298 R -703863.59 -725206.21 -178657.38 200000.00 T= 5353.52 K progress 29.8 299 R -687498.99 -708131.15 -179367.84 200000.00 T= 5324.11 K progress 29.9 300 R -691482.32 -713265.76 -178216.56 200000.00 T= 5309.405 K progress 30.0 301 T -674099.19 -703088.18 -171011.01 200000.00 T= 5294.7 K progress 30.1 302 R -753953.29 -739467.94 -174485.36 160000.00 T= 5250.585 K progress 30.2 303 R -809149.16 -771048.56 -198100.59 160000.00 T= 5235.88 K progress 30.3 304 R -764108.49 -762574.92 -201533.57 200000.00 T= 5132.945 K progress 30.4 305 T -771920.94 -777566.73 -194354.21 200000.00 T= 5044.715 K progress 30.5 306 T -730516.05 -703122.36 -187393.68 160000.00 T= 4971.19 K progress 30.6 307 R -655043.72 -666527.54 -188516.18 200000.00 T= 4647.68 K progress 30.7 308 R -608821.88 -659251.44 -189570.44 240000.00 T= 4530.04 K progress 30.8 309 R -703086.42 -681120.11 -181966.31 160000.00 T= 4500.63 K progress 30.9 310 R -701155.35 -680543.71 -180611.64 160000.00 T= 4382.99 K progress 31.0 311 T -737394.79 -705063.78 -192331.01 160000.00 T= 4353.58 K progress 31.1 312 R -783153.63 -718354.75 -184798.88 120000.00 T= 4324.17 K progress 31.2 313 R -783153.63 -718354.75 -184798.88 120000.00 T= 4250.645 K progress 31.3 314 T -684538.81 -778787.65 -185751.15 280000.00 T= 4221.235 K progress 31.4 315 R -703491.34 -776228.76 -207262.59 280000.00 T= 4206.53 K progress 31.5 316 R -723928.79 -796652.19 -207276.60 280000.00 T= 4177.12 K progress 31.6 317 R -719431.25 -786780.43 -212650.81 280000.00 T= 4133.005 K progress 31.7 318 T -726128.37 -728053.91 -198074.46 200000.00 T= 4103.595 K progress 31.8 319 R -784976.98 -763177.05 -181799.92 160000.00 T= 4088.89 K progress 31.9 320 R -787799.61 -761319.14 -186480.47 160000.00 T= 4059.48 K progress 32.0 321 R -748625.81 -734937.93 -173687.87 160000.00 T= 3956.545 K progress 32.1 322 R -765758.41 -733909.56 -191848.84 160000.00 T= 3912.43 K progress 32.2 323 R -640609.23 -696335.33 -184273.90 240000.00 T= 3897.725 K progress 32.3 324 T -668959.43 -728155.84 -180803.59 240000.00 T= 3883.02 K progress 32.4 325 R -730759.17 -721479.79 -169279.38 160000.00 T= 3868.315 K progress 32.5 326 T -713341.36 -743336.98 -170004.38 200000.00 T= 3853.61 K progress 32.6 327 R -836401.06 -827967.45 -208433.60 200000.00 T= 3794.79 K progress 32.7 328 T -835729.15 -825647.81 -210081.34 200000.00 T= 3677.15 K progress 32.8 329 R -849647.71 -841425.96 -208221.75 200000.00 T= 3662.445 K progress 32.9 330 R -834017.87 -830384.32 -203633.54 200000.00 T= 3559.51 K progress 33.0 331 R -837255.79 -832402.67 -204853.12 200000.00 T= 3500.69 K progress 33.1 332 T -862505.24 -851806.61 -210698.63 200000.00 T= 3397.755 K progress 33.2 333 R -862505.24 -851806.61 -210698.63 200000.00 T= 3191.885 K progress 33.3 334 R -836277.83 -833089.08 -203188.75 200000.00 T= 3059.54 K progress 33.4 335 R -762302.31 -802488.06 -199814.24 240000.00 T= 3030.13 K progress 33.5 336 R -760902.26 -800967.77 -199934.49 240000.00 T= 3015.425 K progress 33.6 337 T -774450.43 -789167.60 -185282.83 200000.00 T= 2941.9 K progress 33.7 338 R -764976.42 -787439.51 -177536.91 200000.00 T= 2883.08 K progress 33.8 339 T -754488.76 -820570.26 -213918.50 280000.00 T= 2853.67 K progress 33.9 340 T -797549.17 -836120.98 -201428.19 240000.00 T= 2677.21 K progress 34.0 341 R -795856.05 -834683.07 -201172.98 240000.00 T= 2603.685 K progress 34.1 342 R -764638.96 -811021.04 -193617.92 240000.00 T= 2588.98 K progress 34.2 343 R -769343.19 -779658.63 -189684.57 200000.00 T= 2500.75 K progress 34.3 344 R -751304.36 -765000.72 -186303.64 200000.00 T= 2471.34 K progress 34.4 345 T -745547.32 -799015.76 -186531.56 240000.00 T= 2236.06 K progress 34.5 346 T -761671.19 -817185.53 -184485.65 240000.00 T= 2206.65 K progress 34.6 347 R -879349.81 -874494.74 -204855.07 200000.00 T= 2118.42 K progress 34.7 348 R -884438.21 -872874.54 -211563.66 200000.00 T= 2089.01 K progress 34.8 349 R -895563.13 -881372.78 -214190.36 200000.00 T= 2074.305 K progress 34.9 350 R -896370.74 -876263.49 -220107.25 200000.00 T= 2030.19 K progress 35.0 351 R -901468.56 -885731.59 -215736.96 200000.00 T= 1824.32 K progress 35.1 352 R -924496.31 -906068.24 -218428.07 200000.00 T= 1794.91 K progress 35.2 353 R -923648.79 -905220.72 -218428.07 200000.00 T= 1603.745 K progress 35.3 354 R -896266.47 -881720.04 -214546.43 200000.00 T= 1353.76 K progress 35.4 355 R -888319.51 -880606.09 -207713.42 200000.00 T= 1192.005 K progress 35.5 356 R -885877.33 -879348.20 -206529.13 200000.00 T= 1074.365 K progress 35.6 357 R -909735.98 -894726.09 -215009.89 200000.00 T= 1059.66 K progress 35.7 358 R -920501.30 -905320.86 -215180.44 200000.00 T= 383.23 K progress 35.8 msg save long traj Save long msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain B has not P atom Missed atom CG in the LYS 94 Missed atom CD in the LYS 94 Missed atom CE in the LYS 94 Missed atom NZ in the LYS 94 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom OG in the SER 99 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the LYS 136 Missed atom CD in the LYS 136 Missed atom CE in the LYS 136 Missed atom NZ in the LYS 136 Missed atom CG in the LYS 137 Missed atom CD in the LYS 137 Missed atom CE in the LYS 137 Missed atom NZ in the LYS 137 Missed atom CG in the GLU 145 Missed atom CD in the GLU 145 Missed atom OE1 in the GLU 145 Missed atom OE2 in the GLU 145 Missed atom CG in the ARG 174 Missed atom CD in the ARG 174 Missed atom NE in the ARG 174 Missed atom CZ in the ARG 174 Missed atom NH1 in the ARG 174 Missed atom NH2 in the ARG 174 Missed atom CG in the ARG 188 Missed atom CD in the ARG 188 Missed atom NE in the ARG 188 Missed atom CZ in the ARG 188 Missed atom NH1 in the ARG 188 Missed atom NH2 in the ARG 188 Missed atom CG in the GLN 190 Missed atom CD in the GLN 190 Missed atom OE1 in the GLN 190 Missed atom NE2 in the GLN 190 Missed atom CG in the LYS 191 Missed atom CD in the LYS 191 Missed atom CE in the LYS 191 Missed atom NZ in the LYS 191 0 - -482897.15 -710378.08 -172519.07 400000.00 1 T -313770.15 -705074.64 -168695.51 560000.00 T= 14970.59 K progress 0.1 2 R -329340.49 -711992.90 -177347.59 560000.00 T= 14941.18 K progress 0.2 3 T -163594.36 -712870.49 -170723.87 720000.00 T= 14882.36 K progress 0.3 4 R -372517.59 -720830.56 -171687.03 520000.00 T= 14867.655 K progress 0.4 5 R -386163.68 -685883.97 -180279.70 480000.00 T= 14823.54 K progress 0.5 6 R -337859.27 -642761.84 -175097.43 480000.00 T= 14808.835 K progress 0.6 7 R -205760.15 -659504.07 -186256.08 640000.00 T= 14794.13 K progress 0.7 8 R -317399.04 -633937.11 -163461.93 480000.00 T= 14779.425 K progress 0.8 9 R -323530.24 -640068.31 -163461.93 480000.00 T= 14764.72 K progress 0.9 10 R -308563.30 -628903.31 -159659.99 480000.00 T= 14750.015 K progress 1.0 11 R -167783.69 -637273.26 -170510.43 640000.00 T= 14735.31 K progress 1.1 12 R -182846.90 -644925.41 -177921.48 640000.00 T= 14720.605 K progress 1.2 13 R -349682.97 -654848.29 -174834.68 480000.00 T= 14691.195 K progress 1.3 14 T -223136.27 -619674.44 -163461.83 560000.00 T= 14676.49 K progress 1.4 15 T -473157.57 -653230.44 -179927.12 360000.00 T= 14661.785 K progress 1.5 16 T -418993.61 -617056.89 -161936.71 360000.00 T= 14647.08 K progress 1.6 17 T -592330.04 -625573.38 -166756.66 200000.00 T= 14632.375 K progress 1.7 18 R -598282.81 -628963.06 -169319.75 200000.00 T= 14617.67 K progress 1.8 19 R -561630.18 -596921.21 -164708.97 200000.00 T= 14602.965 K progress 1.9 20 T -598683.07 -601675.79 -157007.28 160000.00 T= 14588.26 K progress 2.0 21 T -370390.38 -644241.21 -166149.16 440000.00 T= 14573.555 K progress 2.1 22 T -542237.66 -580862.11 -161375.54 200000.00 T= 14558.85 K progress 2.2 23 R -505159.45 -596185.01 -148974.44 240000.00 T= 14544.145 K progress 2.3 24 R -454856.39 -696858.86 -157997.53 400000.00 T= 14529.44 K progress 2.4 25 T -564959.26 -613647.47 -151311.79 200000.00 T= 14500.03 K progress 2.5 26 T -584671.67 -596242.26 -148429.41 160000.00 T= 14485.325 K progress 2.6 27 T -530897.86 -623872.83 -147025.03 240000.00 T= 14426.505 K progress 2.7 28 T -585027.70 -619677.05 -165350.66 200000.00 T= 14367.685 K progress 2.8 29 R -431594.96 -626715.50 -164879.46 360000.00 T= 14338.275 K progress 2.9 30 T -546608.35 -558346.60 -148261.74 160000.00 T= 14308.865 K progress 3.0 31 R -650164.14 -637527.76 -172636.38 160000.00 T= 14294.16 K progress 3.1 32 T -563059.29 -647676.13 -155383.16 240000.00 T= 14279.455 K progress 3.2 33 T -503594.25 -617995.52 -165598.73 280000.00 T= 14264.75 K progress 3.3 34 R -461670.23 -621141.97 -160528.26 320000.00 T= 14250.045 K progress 3.4 35 T -708929.65 -699436.73 -169492.92 160000.00 T= 14235.34 K progress 3.5 36 T -659363.76 -653526.24 -165837.52 160000.00 T= 14220.635 K progress 3.6 37 T -636749.78 -640795.42 -155954.35 160000.00 T= 14205.93 K progress 3.7 38 T -536850.27 -563773.68 -133076.58 160000.00 T= 14191.225 K progress 3.8 39 R -506864.47 -534796.50 -132067.97 160000.00 T= 14161.815 K progress 3.9 40 R -508740.59 -554931.19 -153809.41 200000.00 T= 14117.7 K progress 4.0 41 T -470154.73 -543594.02 -166560.70 240000.00 T= 14088.29 K progress 4.1 42 R -467234.83 -541902.62 -165332.21 240000.00 T= 14073.585 K progress 4.2 43 R -464806.11 -542445.17 -162360.93 240000.00 T= 14044.175 K progress 4.3 44 T -567753.69 -569626.73 -158126.96 160000.00 T= 14029.47 K progress 4.4 45 R -620093.10 -580706.48 -159386.61 120000.00 T= 14014.765 K progress 4.5 46 T -578691.64 -587710.68 -150980.95 160000.00 T= 13985.355 K progress 4.6 47 R -572013.45 -576960.01 -155053.44 160000.00 T= 13970.65 K progress 4.7 48 R -554762.85 -566435.48 -148327.37 160000.00 T= 13941.24 K progress 4.8 49 T -608564.19 -572654.75 -155909.44 120000.00 T= 13926.535 K progress 4.9 50 T -537592.15 -521300.02 -136292.13 120000.00 T= 13911.83 K progress 5.0 51 R -587256.65 -525481.04 -141775.61 80000.00 T= 13897.125 K progress 5.1 52 T -565984.22 -512712.84 -133271.38 80000.00 T= 13882.42 K progress 5.2 53 T -480494.33 -443921.42 -116572.91 80000.00 T= 13853.01 K progress 5.3 54 R -480440.03 -443044.77 -117395.26 80000.00 T= 13838.305 K progress 5.4 55 R -443720.53 -417895.93 -105824.60 80000.00 T= 13823.6 K progress 5.5 56 T -454272.39 -416944.74 -117327.65 80000.00 T= 13808.895 K progress 5.6 57 T -461568.27 -424578.18 -116990.09 80000.00 T= 13794.19 K progress 5.7 58 T -405842.97 -456108.01 -109734.96 160000.00 T= 13779.485 K progress 5.8 59 R -574709.27 -520195.82 -134513.46 80000.00 T= 13764.78 K progress 5.9 60 R -506901.07 -516868.52 -150032.55 160000.00 T= 13735.37 K progress 6.0 61 R -586237.15 -527496.94 -138740.21 80000.00 T= 13720.665 K progress 6.1 62 R -597944.39 -571785.25 -146159.14 120000.00 T= 13705.96 K progress 6.2 63 R -595413.27 -536559.66 -138853.61 80000.00 T= 13691.255 K progress 6.3 64 R -510147.05 -498134.96 -132012.09 120000.00 T= 13676.55 K progress 6.4 65 R -485855.38 -504916.09 -140939.29 160000.00 T= 13661.845 K progress 6.5 66 T -389656.84 -434865.49 -114791.35 160000.00 T= 13617.73 K progress 6.6 67 T -390590.82 -402130.36 -108460.46 120000.00 T= 13603.025 K progress 6.7 68 R -381416.12 -392955.66 -108460.46 120000.00 T= 13588.32 K progress 6.8 69 R -433115.68 -434926.12 -118189.56 120000.00 T= 13573.615 K progress 6.9 70 T -364243.78 -374031.49 -110212.30 120000.00 T= 13558.91 K progress 7.0 71 R -313462.72 -346932.77 -86529.94 120000.00 T= 13529.5 K progress 7.1 72 R -294549.58 -335745.87 -78803.70 120000.00 T= 13514.795 K progress 7.2 73 R -300752.01 -332161.66 -88590.35 120000.00 T= 13500.09 K progress 7.3 74 T -231967.91 -405577.84 -106390.07 280000.00 T= 13485.385 K progress 7.4 75 T -127828.41 -355501.31 -92327.09 320000.00 T= 13470.68 K progress 7.5 76 R -191036.81 -370501.69 -100535.12 280000.00 T= 13455.975 K progress 7.6 77 R -174656.04 -363425.70 -91230.34 280000.00 T= 13441.27 K progress 7.7 78 R -184566.09 -369182.33 -95383.76 280000.00 T= 13426.565 K progress 7.8 79 T -210004.24 -373979.53 -116024.71 280000.00 T= 13411.86 K progress 7.9 80 T -193354.39 -263227.00 -90127.38 160000.00 T= 13397.155 K progress 8.0 81 R -191087.89 -265271.61 -85816.28 160000.00 T= 13382.45 K progress 8.1 82 T -286271.20 -346895.11 -99376.09 160000.00 T= 13367.745 K progress 8.2 83 R -368395.35 -408223.37 -120171.98 160000.00 T= 13353.04 K progress 8.3 84 T -424256.11 -429995.22 -114260.89 120000.00 T= 13338.335 K progress 8.4 85 T -390198.46 -363977.16 -106221.31 80000.00 T= 13294.22 K progress 8.5 86 T -380106.40 -348940.01 -111166.40 80000.00 T= 13279.515 K progress 8.6 87 R -332973.81 -348984.90 -103988.91 120000.00 T= 13250.105 K progress 8.7 88 R -370126.26 -341943.33 -108182.93 80000.00 T= 13235.4 K progress 8.8 89 R -350413.72 -363211.07 -107202.65 120000.00 T= 13205.99 K progress 8.9 90 T -396223.67 -401214.75 -115008.92 120000.00 T= 13191.285 K progress 9.0 91 R -398669.45 -405193.45 -113476.00 120000.00 T= 13176.58 K progress 9.1 92 R -407455.88 -377875.75 -109580.13 80000.00 T= 13147.17 K progress 9.2 93 R -419576.95 -390033.57 -109543.39 80000.00 T= 13132.465 K progress 9.3 94 R -435438.19 -396454.12 -118984.07 80000.00 T= 13103.055 K progress 9.4 95 R -463691.93 -458298.92 -125393.01 120000.00 T= 13073.645 K progress 9.5 96 R -446069.31 -442941.74 -123127.56 120000.00 T= 13044.235 K progress 9.6 97 R -467510.47 -461839.30 -125671.17 120000.00 T= 13029.53 K progress 9.7 98 R -462832.34 -457439.33 -125393.01 120000.00 T= 13014.825 K progress 9.8 99 T -386245.78 -357424.41 -108821.37 80000.00 T= 13000.12 K progress 9.9 100 T -358428.93 -368345.03 -110083.91 120000.00 T= 12985.415 K progress 10.0 101 T -374969.14 -354550.52 -100418.62 80000.00 T= 12956.005 K progress 10.1 102 R -371320.79 -352036.10 -99284.68 80000.00 T= 12926.595 K progress 10.2 103 R -359701.17 -376294.82 -103406.36 120000.00 T= 12911.89 K progress 10.3 104 R -359043.52 -362920.35 -116123.17 120000.00 T= 12882.48 K progress 10.4 105 T -364424.30 -373686.19 -110738.10 120000.00 T= 12867.775 K progress 10.5 106 R -369228.69 -375529.85 -113698.85 120000.00 T= 12853.07 K progress 10.6 107 T -418021.60 -454587.14 -123434.46 160000.00 T= 12838.365 K progress 10.7 108 T -446385.99 -477681.85 -128704.14 160000.00 T= 12823.66 K progress 10.8 109 R -452257.19 -448842.62 -123414.57 120000.00 T= 12808.955 K progress 10.9 110 R -497126.89 -479180.32 -137946.57 120000.00 T= 12750.135 K progress 11.0 111 R -434133.02 -438175.30 -115957.72 120000.00 T= 12720.725 K progress 11.1 112 R -440190.31 -441571.36 -118618.95 120000.00 T= 12676.61 K progress 11.2 113 R -440596.37 -440345.90 -120250.47 120000.00 T= 12647.2 K progress 11.3 114 T -482445.33 -436773.48 -125671.85 80000.00 T= 12617.79 K progress 11.4 115 T -421599.87 -425597.38 -116002.49 120000.00 T= 12588.38 K progress 11.5 116 T -209327.58 -411421.11 -117906.47 320000.00 T= 12558.97 K progress 11.6 117 T -202873.14 -342320.35 -100552.79 240000.00 T= 12544.265 K progress 11.7 118 R -27943.31 -390427.01 -117516.30 480000.00 T= 12529.56 K progress 11.8 119 T -181700.55 -363077.81 -98622.74 280000.00 T= 12500.15 K progress 11.9 120 T -151272.55 -331043.59 -100228.96 280000.00 T= 12485.445 K progress 12.0 121 R -167144.45 -343114.38 -104030.07 280000.00 T= 12470.74 K progress 12.1 122 R -218617.75 -384812.61 -113805.14 280000.00 T= 12456.035 K progress 12.2 123 R -237672.52 -400646.77 -117025.74 280000.00 T= 12426.625 K progress 12.3 124 T -225423.23 -416127.90 -129295.33 320000.00 T= 12397.215 K progress 12.4 125 T -449667.57 -464828.52 -144839.05 160000.00 T= 12367.805 K progress 12.5 126 T -361244.13 -435998.96 -125245.17 200000.00 T= 12353.1 K progress 12.6 127 T -382746.72 -418016.10 -124730.63 160000.00 T= 12338.395 K progress 12.7 128 R -345577.75 -395243.25 -110334.50 160000.00 T= 12323.69 K progress 12.8 129 R -140752.67 -421841.76 -118910.91 400000.00 T= 12308.985 K progress 12.9 130 R -348951.73 -397116.22 -111835.51 160000.00 T= 12294.28 K progress 13.0 131 R -391017.81 -423498.71 -127519.09 160000.00 T= 12206.05 K progress 13.1 132 T -149410.78 -332264.17 -97146.62 280000.00 T= 12191.345 K progress 13.2 133 R -302697.58 -330615.65 -92081.93 120000.00 T= 12176.64 K progress 13.3 134 R -262033.26 -301234.51 -80798.75 120000.00 T= 12161.935 K progress 13.4 135 T -240278.23 -288006.96 -72271.27 120000.00 T= 12147.23 K progress 13.5 136 R -249547.82 -293999.08 -75548.75 120000.00 T= 12132.525 K progress 13.6 137 R -131388.83 -323593.94 -87794.88 280000.00 T= 12117.82 K progress 13.7 138 R -288726.03 -318540.94 -90185.10 120000.00 T= 12103.115 K progress 13.8 139 T -332618.22 -356291.02 -96327.21 120000.00 T= 12088.41 K progress 13.9 140 R -236889.25 -342695.74 -94193.51 200000.00 T= 12073.705 K progress 14.0 141 T -349256.45 -363773.57 -105482.89 120000.00 T= 12059.0 K progress 14.1 142 R -355492.76 -367663.62 -107829.14 120000.00 T= 12044.295 K progress 14.2 143 R -384332.73 -387854.75 -116477.98 120000.00 T= 12029.59 K progress 14.3 144 T -316208.78 -367214.00 -108994.78 160000.00 T= 12000.18 K progress 14.4 145 R -350736.65 -339302.84 -91433.80 80000.00 T= 11985.475 K progress 14.5 146 T -317117.71 -339793.98 -97323.73 120000.00 T= 11956.065 K progress 14.6 147 T -310255.46 -305618.01 -84637.46 80000.00 T= 11926.655 K progress 14.7 148 R -250704.99 -322401.81 -88303.17 160000.00 T= 11911.95 K progress 14.8 149 R -241237.52 -314449.96 -86787.56 160000.00 T= 11897.245 K progress 14.9 150 R -251901.47 -323598.29 -88303.17 160000.00 T= 11882.54 K progress 15.0 151 R -290027.24 -321630.35 -88396.90 120000.00 T= 11867.835 K progress 15.1 152 R -324149.79 -315593.13 -88556.66 80000.00 T= 11853.13 K progress 15.2 153 R -403833.57 -341863.25 -101970.32 40000.00 T= 11823.72 K progress 15.3 154 T -337780.59 -325747.55 -92033.04 80000.00 T= 11809.015 K progress 15.4 155 R -334138.95 -325412.22 -88726.73 80000.00 T= 11794.31 K progress 15.5 156 T -204556.14 -348959.71 -95596.44 240000.00 T= 11750.195 K progress 15.6 157 T -256741.71 -383289.62 -113452.10 240000.00 T= 11735.49 K progress 15.7 158 T -300856.18 -297060.92 -83795.26 80000.00 T= 11661.965 K progress 15.8 159 T -155350.65 -310626.23 -84724.42 240000.00 T= 11632.555 K progress 15.9 160 R -267362.43 -297301.25 -90061.18 120000.00 T= 11617.85 K progress 16.0 161 R -345936.79 -330575.28 -95361.51 80000.00 T= 11603.145 K progress 16.1 162 T -363121.46 -352931.92 -90189.54 80000.00 T= 11573.735 K progress 16.2 163 T -252472.81 -297190.27 -75282.55 120000.00 T= 11559.03 K progress 16.3 164 T -243510.53 -286584.57 -76925.97 120000.00 T= 11544.325 K progress 16.4 165 T -429661.04 -359326.01 -110335.03 40000.00 T= 11529.62 K progress 16.5 166 T -406130.06 -344281.77 -101848.29 40000.00 T= 11514.915 K progress 16.6 167 T -431869.12 -356831.19 -115037.93 40000.00 T= 11500.21 K progress 16.7 168 T -442058.07 -374291.28 -107766.79 40000.00 T= 11456.095 K progress 16.8 169 T -391470.26 -326939.00 -104531.26 40000.00 T= 11441.39 K progress 16.9 170 T -296469.23 -360347.02 -96122.21 160000.00 T= 11397.275 K progress 17.0 171 T -290268.49 -344596.97 -105671.52 160000.00 T= 11382.57 K progress 17.1 172 R -144308.55 -356533.45 -107775.10 320000.00 T= 11338.455 K progress 17.2 173 T -267810.78 -278644.43 -109166.34 120000.00 T= 11323.75 K progress 17.3 174 R -234540.15 -289363.08 -105177.07 160000.00 T= 11279.635 K progress 17.4 175 T -241371.13 -265700.52 -95670.62 120000.00 T= 11264.93 K progress 17.5 176 R -219097.40 -281424.45 -97672.95 160000.00 T= 11250.225 K progress 17.6 177 R -234173.92 -290071.68 -104102.24 160000.00 T= 11235.52 K progress 17.7 178 R -280263.57 -260598.85 -99664.72 80000.00 T= 11220.815 K progress 17.8 179 R -279679.04 -260014.32 -99664.72 80000.00 T= 11206.11 K progress 17.9 180 T -288856.05 -266266.86 -102589.19 80000.00 T= 11191.405 K progress 18.0 181 R -395469.12 -317234.33 -118234.78 40000.00 T= 11161.995 K progress 18.1 182 R -294829.82 -271101.33 -103728.50 80000.00 T= 11147.29 K progress 18.2 183 R -294809.56 -303333.30 -111476.26 120000.00 T= 11132.585 K progress 18.3 184 R -295800.29 -302176.04 -113624.24 120000.00 T= 11117.88 K progress 18.4 185 R -235608.30 -251496.51 -104111.79 120000.00 T= 11103.175 K progress 18.5 186 T -295536.28 -237054.11 -98482.17 40000.00 T= 11073.765 K progress 18.6 187 R -284681.14 -226151.36 -98529.77 40000.00 T= 11059.06 K progress 18.7 188 T -252849.92 -269571.92 -103278.00 120000.00 T= 11044.355 K progress 18.8 189 R -330986.69 -259530.21 -111456.48 40000.00 T= 11029.65 K progress 18.9 190 R -332259.58 -263465.28 -108794.30 40000.00 T= 11000.24 K progress 19.0 191 T -382127.53 -274483.10 -107644.42 0.00 T= 10985.535 K progress 19.1 192 R -395961.66 -283871.48 -112090.18 0.00 T= 10970.83 K progress 19.2 193 T -399643.97 -284332.61 -115311.36 0.00 T= 10956.125 K progress 19.3 194 T -345586.32 -246313.14 -99273.18 0.00 T= 10853.19 K progress 19.4 195 R -316444.27 -262316.19 -94128.08 40000.00 T= 10809.075 K progress 19.5 196 R -350414.88 -251000.95 -99413.93 0.00 T= 10779.665 K progress 19.6 197 T -282738.71 -261722.02 -101016.69 80000.00 T= 10720.845 K progress 19.7 198 T -311043.15 -223758.33 -87284.82 0.00 T= 10706.14 K progress 19.8 199 R -322032.51 -233494.72 -88537.80 0.00 T= 10691.435 K progress 19.9 200 T -190571.91 -173879.81 -56692.10 40000.00 T= 10662.025 K progress 20.0 Long traj 201 R -215284.99 -195468.77 -59816.22 40000.00 T= 10647.32 K progress 20.1 202 R -172047.12 -153237.28 -58809.84 40000.00 T= 10632.615 K progress 20.2 203 R -202873.96 -181409.64 -61464.32 40000.00 T= 10617.91 K progress 20.3 204 R -185186.55 -160699.93 -64486.62 40000.00 T= 10603.205 K progress 20.4 205 R -185687.29 -161200.67 -64486.62 40000.00 T= 10588.5 K progress 20.5 206 T -179979.38 -196075.05 -63904.33 80000.00 T= 10573.795 K progress 20.6 207 T -218942.52 -190243.27 -68699.25 40000.00 T= 10559.09 K progress 20.7 208 R -212699.29 -182537.82 -70161.48 40000.00 T= 10544.385 K progress 20.8 209 R -222151.24 -193451.99 -68699.25 40000.00 T= 10529.68 K progress 20.9 210 T -137706.31 -194139.36 -63566.95 120000.00 T= 10514.975 K progress 21.0 211 T -169725.50 -207554.41 -82171.10 120000.00 T= 10470.86 K progress 21.1 212 R -168977.26 -206761.15 -82216.10 120000.00 T= 10456.155 K progress 21.2 213 T -182631.00 -258476.56 -84154.44 160000.00 T= 10412.04 K progress 21.3 214 R -185772.18 -261855.38 -83916.80 160000.00 T= 10382.63 K progress 21.4 215 T 76950.08 -307831.48 -95218.44 480000.00 T= 10367.925 K progress 21.5 216 T -106379.63 -321445.91 -104933.72 320000.00 T= 10353.22 K progress 21.6 217 T -263839.44 -278727.48 -105111.96 120000.00 T= 10323.81 K progress 21.7 218 T -185882.99 -192135.69 -73747.29 80000.00 T= 10279.695 K progress 21.8 219 T -214592.60 -179485.12 -75107.48 40000.00 T= 10264.99 K progress 21.9 220 R -198408.64 -167359.77 -71048.87 40000.00 T= 10250.285 K progress 22.0 221 T -163644.06 -144511.00 -59133.07 40000.00 T= 10235.58 K progress 22.1 222 R -169665.37 -182214.72 -67450.65 80000.00 T= 10220.875 K progress 22.2 223 R -161519.52 -181055.97 -60463.55 80000.00 T= 10206.17 K progress 22.3 224 T -163546.40 -211787.63 -71758.78 120000.00 T= 10191.465 K progress 22.4 225 R -163827.26 -239475.32 -84351.94 160000.00 T= 10176.76 K progress 22.5 226 T 14248.92 -259798.70 -85952.37 360000.00 T= 10162.055 K progress 22.6 227 T -216276.47 -244307.51 -91968.96 120000.00 T= 10132.645 K progress 22.7 228 R -160454.46 -233018.88 -87435.58 160000.00 T= 10117.94 K progress 22.8 229 R -158561.27 -230114.45 -88446.81 160000.00 T= 10103.235 K progress 22.9 230 R -148833.47 -230484.39 -78349.08 160000.00 T= 10088.53 K progress 23.0 231 T -263294.53 -241647.45 -101647.08 80000.00 T= 10073.825 K progress 23.1 232 T -304871.07 -212529.51 -92341.57 0.00 T= 10059.12 K progress 23.2 233 R -277251.90 -192261.48 -84990.43 0.00 T= 10029.71 K progress 23.3 234 R -285211.30 -197547.53 -87663.77 0.00 T= 10000.3 K progress 23.4 235 T -237554.02 -173297.56 -64256.45 0.00 T= 9985.595 K progress 23.5 236 T -298679.47 -209888.27 -88791.21 0.00 T= 9970.89 K progress 23.6 237 T -203130.56 -170992.22 -72138.35 40000.00 T= 9956.185 K progress 23.7 238 T -259825.59 -218498.76 -81326.83 40000.00 T= 9941.48 K progress 23.8 239 R -159939.64 -235723.28 -84216.36 160000.00 T= 9926.775 K progress 23.9 240 R -183781.93 -221896.77 -81885.16 120000.00 T= 9912.07 K progress 24.0 241 R -187307.24 -224033.60 -83273.64 120000.00 T= 9897.365 K progress 24.1 242 R -179155.09 -228878.82 -70276.28 120000.00 T= 9882.66 K progress 24.2 243 T -89266.29 -312396.65 -96869.64 320000.00 T= 9853.25 K progress 24.3 244 T -107193.56 -266796.08 -80397.48 240000.00 T= 9838.545 K progress 24.4 245 T -38465.52 -268976.62 -89488.90 320000.00 T= 9823.84 K progress 24.5 246 R -204390.12 -273238.73 -91151.39 160000.00 T= 9809.135 K progress 24.6 247 T -213043.04 -246268.47 -86774.58 120000.00 T= 9779.725 K progress 24.7 248 T -226359.37 -223456.12 -82903.25 80000.00 T= 9765.02 K progress 24.8 249 T -253196.49 -217183.72 -76012.77 40000.00 T= 9750.315 K progress 24.9 250 T -265537.58 -213078.24 -92459.35 40000.00 T= 9735.61 K progress 25.0 251 T -210146.49 -188697.70 -61448.79 40000.00 T= 9720.905 K progress 25.1 252 T -236904.59 -202254.51 -74650.09 40000.00 T= 9691.495 K progress 25.2 253 T -267177.27 -215965.36 -91211.91 40000.00 T= 9662.085 K progress 25.3 254 T -191444.67 -169686.15 -61758.52 40000.00 T= 9647.38 K progress 25.4 255 R -197006.64 -172548.86 -64457.78 40000.00 T= 9632.675 K progress 25.5 256 R -200094.27 -174023.87 -66070.41 40000.00 T= 9617.97 K progress 25.6 257 T -184455.36 -162782.92 -61672.44 40000.00 T= 9603.265 K progress 25.7 258 R -194460.79 -170722.58 -63738.21 40000.00 T= 9588.56 K progress 25.8 259 R -168622.14 -147541.47 -61080.67 40000.00 T= 9573.855 K progress 25.9 260 R -166000.29 -152234.08 -53766.21 40000.00 T= 9544.445 K progress 26.0 261 R -168492.90 -147412.23 -61080.67 40000.00 T= 9529.74 K progress 26.1 262 T -61565.71 -181517.13 -80048.58 200000.00 T= 9515.035 K progress 26.2 263 T -235567.45 -194035.70 -81531.76 40000.00 T= 9500.33 K progress 26.3 264 T -207486.62 -183787.97 -63698.65 40000.00 T= 9470.92 K progress 26.4 265 T -240444.25 -195803.57 -84640.68 40000.00 T= 9456.215 K progress 26.5 266 T -224582.18 -188759.63 -75822.55 40000.00 T= 9441.51 K progress 26.6 267 R -195642.97 -232675.40 -82967.57 120000.00 T= 9426.805 K progress 26.7 268 R -191817.98 -230062.38 -81755.60 120000.00 T= 9412.1 K progress 26.8 269 T -203870.09 -178830.41 -65039.68 40000.00 T= 9367.985 K progress 26.9 270 T -157507.82 -142273.15 -55234.67 40000.00 T= 9353.28 K progress 27.0 271 R -183046.79 -159122.55 -63924.24 40000.00 T= 9338.575 K progress 27.1 272 R -183046.79 -159122.55 -63924.24 40000.00 T= 9323.87 K progress 27.2 273 T -151768.93 -141070.33 -50698.60 40000.00 T= 9309.165 K progress 27.3 274 R -145440.07 -137010.12 -48429.95 40000.00 T= 9279.755 K progress 27.4 275 R -139966.22 -131422.48 -48543.74 40000.00 T= 9265.05 K progress 27.5 276 T -153349.07 -141617.30 -51731.78 40000.00 T= 9250.345 K progress 27.6 277 T -105555.71 -147112.22 -38443.49 80000.00 T= 9235.64 K progress 27.7 278 T -125813.06 -160110.69 -45702.37 80000.00 T= 9220.935 K progress 27.8 279 R -159551.50 -150237.28 -49314.22 40000.00 T= 9206.23 K progress 27.9 280 T -162968.99 -153458.39 -49510.59 40000.00 T= 9191.525 K progress 28.0 281 R -108746.08 -113394.97 -35351.12 40000.00 T= 9176.82 K progress 28.1 282 R -82146.83 -93155.58 -28991.26 40000.00 T= 9162.115 K progress 28.2 283 T -117324.60 -120905.64 -36418.96 40000.00 T= 9147.41 K progress 28.3 284 T -145462.33 -132558.97 -52903.37 40000.00 T= 9132.705 K progress 28.4 285 R -142835.70 -130078.36 -52757.34 40000.00 T= 9103.295 K progress 28.5 286 R -140918.00 -165233.79 -55684.22 80000.00 T= 9088.59 K progress 28.6 287 R -185021.66 -162343.77 -62677.88 40000.00 T= 9073.885 K progress 28.7 288 R -180312.46 -200494.03 -59818.43 80000.00 T= 8985.655 K progress 28.8 289 T -136829.00 -165035.76 -51793.23 80000.00 T= 8970.95 K progress 28.9 290 T -163634.76 -189726.94 -53907.82 80000.00 T= 8941.54 K progress 29.0 291 T -164185.85 -152724.66 -51461.19 40000.00 T= 8912.13 K progress 29.1 292 R -137285.75 -168942.06 -48343.69 80000.00 T= 8897.425 K progress 29.2 293 R -177844.36 -165651.16 -52193.21 40000.00 T= 8882.72 K progress 29.3 294 T -212030.20 -154397.64 -57632.56 0.00 T= 8868.015 K progress 29.4 295 R -175357.51 -160977.80 -54379.71 40000.00 T= 8853.31 K progress 29.5 296 R -204202.03 -146391.76 -57810.26 0.00 T= 8838.605 K progress 29.6 297 T -158363.64 -117384.73 -40978.91 0.00 T= 8823.9 K progress 29.7 298 R -160678.99 -120395.13 -40283.86 0.00 T= 8809.195 K progress 29.8 299 T -191256.87 -137913.92 -53342.94 0.00 T= 8794.49 K progress 29.9 300 T -195796.81 -141556.95 -54239.86 0.00 T= 8779.785 K progress 30.0 301 T -221282.93 -197447.55 -63835.39 40000.00 T= 8750.375 K progress 30.1 302 T -159680.51 -212137.12 -67543.39 120000.00 T= 8735.67 K progress 30.2 303 R -193027.48 -176353.26 -56674.22 40000.00 T= 8706.26 K progress 30.3 304 T -183289.34 -168316.28 -54973.06 40000.00 T= 8691.555 K progress 30.4 305 T -219768.04 -196736.54 -63031.49 40000.00 T= 8676.85 K progress 30.5 306 R -209940.87 -188313.93 -61626.95 40000.00 T= 8662.145 K progress 30.6 307 T -180426.22 -171736.66 -48689.56 40000.00 T= 8647.44 K progress 30.7 308 R -172252.55 -163485.93 -48766.62 40000.00 T= 8632.735 K progress 30.8 309 R -179289.32 -168957.39 -50331.92 40000.00 T= 8618.03 K progress 30.9 310 T -90598.90 -162890.39 -47708.51 120000.00 T= 8603.325 K progress 31.0 311 R -181051.89 -223194.82 -77857.07 120000.00 T= 8588.62 K progress 31.1 312 R -147221.41 -198696.79 -68524.61 120000.00 T= 8573.915 K progress 31.2 313 R -128091.13 -242496.90 -85594.23 200000.00 T= 8500.39 K progress 31.3 314 T -122953.87 -271057.60 -91896.27 240000.00 T= 8485.685 K progress 31.4 315 T -19427.87 -287911.81 -91516.05 360000.00 T= 8470.98 K progress 31.5 316 R 55825.54 -329704.32 -94470.14 480000.00 T= 8456.275 K progress 31.6 317 R -79659.00 -303960.65 -95698.35 320000.00 T= 8441.57 K progress 31.7 318 T -200702.54 -270361.61 -90340.94 160000.00 T= 8426.865 K progress 31.8 319 R -202893.86 -273673.88 -89219.98 160000.00 T= 8397.455 K progress 31.9 320 T -348190.82 -332671.82 -95519.00 80000.00 T= 8382.75 K progress 32.0 321 T -263322.84 -269947.11 -73375.73 80000.00 T= 8368.045 K progress 32.1 322 R -321091.12 -342145.19 -98945.93 120000.00 T= 8353.34 K progress 32.2 323 T -314317.84 -364751.15 -109566.69 160000.00 T= 8294.52 K progress 32.3 324 R -367620.64 -368293.52 -119327.12 120000.00 T= 8250.405 K progress 32.4 325 T -356357.27 -364075.61 -112281.66 120000.00 T= 8206.29 K progress 32.5 326 T -389435.93 -430777.69 -118658.23 160000.00 T= 8191.585 K progress 32.6 327 R -368829.16 -378612.91 -110216.25 120000.00 T= 8132.765 K progress 32.7 328 T -317757.19 -330963.58 -106793.61 120000.00 T= 8118.06 K progress 32.8 329 T -253559.59 -256477.02 -77082.57 80000.00 T= 8103.355 K progress 32.9 330 T -310291.93 -328136.16 -102155.77 120000.00 T= 8073.945 K progress 33.0 331 R -360611.01 -333172.88 -107438.13 80000.00 T= 8044.535 K progress 33.1 332 T -370520.90 -336582.80 -113938.10 80000.00 T= 8000.42 K progress 33.2 333 T -305418.78 -290894.08 -94524.70 80000.00 T= 7941.6 K progress 33.3 334 T -291104.82 -283309.22 -87795.60 80000.00 T= 7897.485 K progress 33.4 335 R -257407.02 -262705.80 -74701.22 80000.00 T= 7868.075 K progress 33.5 336 T -274265.40 -273164.61 -81100.79 80000.00 T= 7838.665 K progress 33.6 337 T -216377.65 -263132.77 -73244.87 120000.00 T= 7823.96 K progress 33.7 338 T -196479.16 -242267.18 -74211.98 120000.00 T= 7794.55 K progress 33.8 339 T -191580.90 -210474.93 -61105.97 80000.00 T= 7765.14 K progress 33.9 340 R -195659.80 -212078.31 -63581.49 80000.00 T= 7750.435 K progress 34.0 341 T -247934.02 -250519.19 -77414.82 80000.00 T= 7721.025 K progress 34.1 342 T -224751.85 -204418.55 -60333.30 40000.00 T= 7691.615 K progress 34.2 343 T -252215.05 -258822.99 -73392.06 80000.00 T= 7676.91 K progress 34.3 344 R -252215.05 -258822.99 -73392.06 80000.00 T= 7647.5 K progress 34.4 345 R -236008.51 -243959.50 -72049.00 80000.00 T= 7632.795 K progress 34.5 346 R -252843.64 -259048.60 -73795.03 80000.00 T= 7618.09 K progress 34.6 347 R -178990.17 -329446.58 -89543.60 240000.00 T= 7603.385 K progress 34.7 348 R -133586.59 -326446.70 -87139.90 280000.00 T= 7588.68 K progress 34.8 349 R -229320.96 -274631.18 -74689.78 120000.00 T= 7573.975 K progress 34.9 350 R -280761.32 -285982.34 -74778.97 80000.00 T= 7559.27 K progress 35.0 351 T -305724.01 -301196.86 -84527.15 80000.00 T= 7529.86 K progress 35.1 352 T -303092.15 -309638.25 -73453.90 80000.00 T= 7471.04 K progress 35.2 353 R -300784.41 -304084.45 -76699.97 80000.00 T= 7456.335 K progress 35.3 354 T -246199.06 -258147.91 -68051.15 80000.00 T= 7426.925 K progress 35.4 355 T -276898.19 -277804.32 -79093.87 80000.00 T= 7397.515 K progress 35.5 356 T -291243.11 -291706.48 -79536.63 80000.00 T= 7368.105 K progress 35.6 357 R -270584.54 -273478.87 -77105.67 80000.00 T= 7338.695 K progress 35.7 358 T -321723.32 -302511.58 -99211.73 80000.00 T= 7294.58 K progress 35.8 359 R -352773.32 -325928.67 -106844.66 80000.00 T= 7265.17 K progress 35.9 360 R -284575.75 -305370.65 -99205.10 120000.00 T= 7235.76 K progress 36.0 361 T -382663.41 -318239.48 -104423.93 40000.00 T= 7221.055 K progress 36.1 362 R -338009.49 -318830.62 -99178.87 80000.00 T= 7206.35 K progress 36.2 363 R -353414.25 -326758.10 -106656.14 80000.00 T= 7162.235 K progress 36.3 364 R -292308.16 -346011.28 -106296.88 160000.00 T= 7147.53 K progress 36.4 365 T -340896.77 -321392.67 -99504.10 80000.00 T= 7132.825 K progress 36.5 366 R -335645.10 -393278.49 -102366.61 160000.00 T= 7118.12 K progress 36.6 367 R -305441.95 -362832.45 -102609.50 160000.00 T= 7088.71 K progress 36.7 368 T -393675.01 -400143.58 -113531.43 120000.00 T= 7074.005 K progress 36.8 369 R -432588.46 -399456.61 -113131.85 80000.00 T= 7059.3 K progress 36.9 370 R -445919.86 -413937.78 -111982.08 80000.00 T= 6985.775 K progress 37.0 371 T -397149.58 -373643.77 -103505.81 80000.00 T= 6971.07 K progress 37.1 372 T -441328.04 -409976.67 -111351.37 80000.00 T= 6941.66 K progress 37.2 373 R -450393.14 -417390.28 -113002.85 80000.00 T= 6926.955 K progress 37.3 374 R -358801.29 -346895.11 -91906.18 80000.00 T= 6882.84 K progress 37.4 375 R -420810.52 -359206.14 -101604.38 40000.00 T= 6868.135 K progress 37.5 376 R -410050.63 -380800.41 -109250.23 80000.00 T= 6721.085 K progress 37.6 377 R -397172.01 -366264.92 -110907.09 80000.00 T= 6706.38 K progress 37.7 378 R -402492.00 -371584.91 -110907.09 80000.00 T= 6691.675 K progress 37.8 379 R -407703.27 -378453.04 -109250.23 80000.00 T= 6676.97 K progress 37.9 380 T -238096.96 -440610.57 -117486.39 320000.00 T= 6603.445 K progress 38.0 381 T -381246.94 -387427.67 -113819.27 120000.00 T= 6588.74 K progress 38.1 382 T -377721.76 -384116.27 -113605.49 120000.00 T= 6515.215 K progress 38.2 383 R -376900.85 -385699.59 -111201.26 120000.00 T= 6500.51 K progress 38.3 384 T -357309.32 -340888.99 -96420.34 80000.00 T= 6485.805 K progress 38.4 385 T -303433.64 -336152.42 -87281.22 120000.00 T= 6456.395 K progress 38.5 386 R -311477.67 -271057.04 -80420.63 40000.00 T= 6441.69 K progress 38.6 387 R -330144.38 -360625.74 -89518.65 120000.00 T= 6397.575 K progress 38.7 388 R -325381.45 -353053.23 -92328.21 120000.00 T= 6382.87 K progress 38.8 389 R -314134.77 -343902.48 -90232.29 120000.00 T= 6368.165 K progress 38.9 390 T -388456.27 -365454.58 -103001.70 80000.00 T= 6353.46 K progress 39.0 391 R -390647.17 -363787.02 -106860.14 80000.00 T= 6250.525 K progress 39.1 392 T -386562.93 -429661.95 -116900.98 160000.00 T= 6206.41 K progress 39.2 393 T -315875.39 -408165.01 -107710.38 200000.00 T= 6177.0 K progress 39.3 394 T -276295.83 -407806.26 -108489.57 240000.00 T= 6162.295 K progress 39.4 395 R -284639.94 -419795.71 -104844.23 240000.00 T= 6147.59 K progress 39.5 396 T -323680.09 -419731.25 -103948.83 200000.00 T= 6074.065 K progress 39.6 397 T -219553.32 -459172.23 -120381.10 360000.00 T= 6059.36 K progress 39.7 398 T -191598.38 -435447.89 -116150.49 360000.00 T= 6044.655 K progress 39.8 399 R -250322.07 -483118.04 -127204.03 360000.00 T= 6029.95 K progress 39.9 400 T -238668.03 -482134.85 -116533.17 360000.00 T= 6000.54 K progress 40.0 Long traj 401 R -159935.68 -453153.15 -106782.54 400000.00 T= 5985.835 K progress 40.1 402 R -160802.19 -453133.42 -107668.78 400000.00 T= 5927.015 K progress 40.2 403 T -166654.36 -427624.54 -99029.82 360000.00 T= 5912.31 K progress 40.3 404 R -130728.05 -428291.92 -102436.13 400000.00 T= 5897.605 K progress 40.4 405 R -118889.53 -428215.65 -90673.88 400000.00 T= 5868.195 K progress 40.5 406 R -168320.56 -430177.49 -98143.07 360000.00 T= 5853.49 K progress 40.6 407 T -202468.37 -412191.31 -110277.06 320000.00 T= 5809.375 K progress 40.7 408 R -184572.85 -397700.80 -106872.05 320000.00 T= 5794.67 K progress 40.8 409 R -181316.65 -394444.60 -106872.05 320000.00 T= 5779.965 K progress 40.9 410 R -213693.20 -420073.25 -113619.95 320000.00 T= 5765.26 K progress 41.0 411 T -297771.38 -331902.87 -85868.50 120000.00 T= 5735.85 K progress 41.1 412 R -359461.08 -378956.27 -100504.81 120000.00 T= 5721.145 K progress 41.2 413 R -368909.56 -384255.68 -104653.88 120000.00 T= 5691.735 K progress 41.3 414 R -378296.30 -392581.57 -105714.73 120000.00 T= 5677.03 K progress 41.4 415 R -397441.73 -408261.48 -109180.25 120000.00 T= 5662.325 K progress 41.5 416 R -328238.84 -354453.39 -93785.45 120000.00 T= 5588.8 K progress 41.6 417 R -330785.90 -355903.50 -94882.40 120000.00 T= 5574.095 K progress 41.7 418 R -379466.56 -397832.17 -101634.39 120000.00 T= 5559.39 K progress 41.8 419 R -379952.41 -399728.97 -100223.44 120000.00 T= 5500.57 K progress 41.9 420 R -381967.66 -400333.27 -101634.39 120000.00 T= 5485.865 K progress 42.0 421 T -360421.87 -383525.65 -96896.22 120000.00 T= 5441.75 K progress 42.1 422 T -289538.41 -419818.11 -109720.30 240000.00 T= 5427.045 K progress 42.2 423 R -280391.25 -412207.84 -108183.42 240000.00 T= 5412.34 K progress 42.3 424 T -264558.63 -399862.34 -104696.28 240000.00 T= 5397.635 K progress 42.4 425 T -402341.32 -422284.01 -100057.32 120000.00 T= 5382.93 K progress 42.5 426 T -409663.69 -480670.77 -128992.92 200000.00 T= 5353.52 K progress 42.6 427 T -284169.65 -453666.16 -110503.49 280000.00 T= 5279.995 K progress 42.7 428 R -282397.84 -481088.26 -121309.57 320000.00 T= 5265.29 K progress 42.8 429 T -426943.16 -433012.18 -113930.98 120000.00 T= 5235.88 K progress 42.9 430 R -438413.64 -435878.25 -122535.39 120000.00 T= 5221.175 K progress 43.0 431 R -438413.64 -435878.25 -122535.39 120000.00 T= 5206.47 K progress 43.1 432 T -440065.24 -449721.88 -110343.36 120000.00 T= 5177.06 K progress 43.2 433 R -399444.39 -383719.55 -95724.84 80000.00 T= 5118.24 K progress 43.3 434 R -419248.49 -432117.08 -107131.41 120000.00 T= 5074.125 K progress 43.4 435 R -414465.79 -428758.75 -105707.04 120000.00 T= 5059.42 K progress 43.5 436 T -423922.74 -440153.80 -103768.93 120000.00 T= 5044.715 K progress 43.6 437 R -448522.70 -426986.92 -101535.77 80000.00 T= 5030.01 K progress 43.7 438 R -471225.84 -448306.01 -102919.84 80000.00 T= 4956.485 K progress 43.8 439 R -454932.57 -432959.66 -101972.90 80000.00 T= 4912.37 K progress 43.9 440 T -342647.03 -375440.31 -87206.72 120000.00 T= 4868.255 K progress 44.0 441 T -369150.31 -365537.10 -83613.21 80000.00 T= 4853.55 K progress 44.1 442 R -379265.82 -374571.81 -84694.01 80000.00 T= 4824.14 K progress 44.2 443 T -443982.99 -422396.85 -101586.14 80000.00 T= 4809.435 K progress 44.3 444 R -438625.63 -423182.74 -95442.89 80000.00 T= 4794.73 K progress 44.4 445 R -434131.66 -420187.13 -93944.53 80000.00 T= 4706.5 K progress 44.5 446 T -422898.84 -407625.00 -95273.84 80000.00 T= 4677.09 K progress 44.6 447 T -427123.75 -414845.56 -92278.20 80000.00 T= 4662.385 K progress 44.7 448 R -428885.71 -416607.52 -92278.20 80000.00 T= 4647.68 K progress 44.8 449 T -421684.05 -412426.08 -89257.97 80000.00 T= 4618.27 K progress 44.9 450 T -414272.92 -402144.34 -92128.58 80000.00 T= 4603.565 K progress 45.0 451 R -406396.90 -416654.80 -109742.10 120000.00 T= 4588.86 K progress 45.1 452 T -435325.12 -442692.44 -112632.68 120000.00 T= 4574.155 K progress 45.2 453 R -370332.52 -414705.77 -115626.74 160000.00 T= 4530.04 K progress 45.3 454 T -400440.14 -469350.22 -131089.92 200000.00 T= 4515.335 K progress 45.4 455 T -475669.04 -464586.35 -131082.68 120000.00 T= 4471.22 K progress 45.5 456 R -459782.93 -458778.51 -121004.43 120000.00 T= 4456.515 K progress 45.6 457 R -451029.67 -456678.60 -114351.07 120000.00 T= 4427.105 K progress 45.7 458 R -478313.36 -467230.68 -131082.68 120000.00 T= 4353.58 K progress 45.8 459 R -478313.36 -467230.68 -131082.68 120000.00 T= 4338.875 K progress 45.9 460 R -475669.04 -464586.35 -131082.68 120000.00 T= 4250.645 K progress 46.0 461 T -428703.89 -439120.52 -109583.37 120000.00 T= 4221.235 K progress 46.1 462 T -492124.53 -485557.60 -126566.93 120000.00 T= 4206.53 K progress 46.2 463 R -481795.23 -479120.98 -122674.25 120000.00 T= 3956.545 K progress 46.3 464 R -479134.49 -473014.85 -126119.64 120000.00 T= 3927.135 K progress 46.4 465 R -450871.67 -456545.08 -114326.59 120000.00 T= 3838.905 K progress 46.5 466 T -411044.17 -454553.83 -116490.34 160000.00 T= 3794.79 K progress 46.6 467 T -406942.49 -418731.77 -108210.73 120000.00 T= 3780.085 K progress 46.7 468 T -413468.41 -421720.14 -111748.28 120000.00 T= 3750.675 K progress 46.8 469 R -468247.34 -468549.80 -119697.54 120000.00 T= 3735.97 K progress 46.9 470 R -448903.42 -454258.36 -114645.06 120000.00 T= 3530.1 K progress 47.0 471 R -468247.34 -468549.80 -119697.54 120000.00 T= 3427.165 K progress 47.1 472 R -437955.12 -444910.01 -113045.11 120000.00 T= 3383.05 K progress 47.2 473 R -415557.52 -463995.89 -111561.62 160000.00 T= 3338.935 K progress 47.3 474 R -426609.11 -408214.28 -98394.83 80000.00 T= 3280.115 K progress 47.4 475 R -422202.39 -407739.07 -94463.33 80000.00 T= 3265.41 K progress 47.5 476 R -420417.53 -403927.14 -96490.40 80000.00 T= 3206.59 K progress 47.6 477 T -370824.22 -389069.17 -101755.05 120000.00 T= 3177.18 K progress 47.7 478 R -369242.47 -392332.77 -96909.70 120000.00 T= 3147.77 K progress 47.8 479 R -361218.00 -420577.54 -100640.46 160000.00 T= 3133.065 K progress 47.9 480 T -439716.87 -379616.47 -100100.40 40000.00 T= 3118.36 K progress 48.0 481 R -426560.53 -369216.62 -97343.92 40000.00 T= 3074.245 K progress 48.1 482 R -430649.91 -370883.20 -99766.71 40000.00 T= 3030.13 K progress 48.2 483 R -419835.27 -363551.35 -96283.91 40000.00 T= 2941.9 K progress 48.3 484 T -355966.47 -338104.14 -97862.33 80000.00 T= 2883.08 K progress 48.4 485 R -355792.43 -339477.09 -96315.34 80000.00 T= 2868.375 K progress 48.5 486 T -429676.15 -327492.60 -102183.55 0.00 T= 2853.67 K progress 48.6 487 T -395542.80 -372757.44 -102785.36 80000.00 T= 2824.26 K progress 48.7 488 R -431060.65 -370362.20 -100698.45 40000.00 T= 2809.555 K progress 48.8 489 R -458184.35 -459738.60 -118445.74 120000.00 T= 2794.85 K progress 48.9 490 R -454922.14 -455646.85 -119275.29 120000.00 T= 2780.145 K progress 49.0 491 R -460880.78 -463783.40 -117097.38 120000.00 T= 2765.44 K progress 49.1 492 T -439523.32 -374629.22 -104894.10 40000.00 T= 2618.39 K progress 49.2 493 T -466883.24 -353248.10 -113635.14 0.00 T= 2574.275 K progress 49.3 494 T -479457.68 -400088.16 -119369.52 40000.00 T= 2294.88 K progress 49.4 495 T -480612.77 -422602.56 -98010.21 40000.00 T= 2250.765 K progress 49.5 496 R -463654.98 -407304.91 -96350.07 40000.00 T= 2074.305 K progress 49.6 497 R -495879.06 -436023.43 -99855.63 40000.00 T= 1897.845 K progress 49.7 498 R -495879.06 -436023.43 -99855.63 40000.00 T= 1868.435 K progress 49.8 499 R -498019.62 -439719.36 -98300.26 40000.00 T= 1853.73 K progress 49.9 500 R -500647.98 -440792.36 -99855.63 40000.00 T= 1706.68 K progress 50.0 501 R -490190.26 -432014.22 -98176.04 40000.00 T= 927.315 K progress 50.1 502 R -500778.42 -440922.79 -99855.63 40000.00 T= 412.64 K progress 50.2 msg save long traj Save long msg save best.pdb msg save plot e_step.png Wed May 20 07:52:24 2026 ['prot-na_2024.pdb', 'prot-na_1793.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_2024.pdb dir: /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/ file: prot-na_2024.pdb find `pwd` -iname prot-na_2024.pdb copy /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_2024.pdb to /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_2024/prot-na_2024.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_1793.pdb dir: /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/ file: prot-na_1793.pdb find `pwd` -iname prot-na_1793.pdb copy /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b/prot-na_15/prot-na_1793.pdb to /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/1eea421a-71d1-4b18-acd0-81b79ed0d23b//ref_struc/prot-na_1793/prot-na_1793.pdb run_mc::OK! = stderr empty 2026-05-20 07:59:41 npdock::MC (refinement) end 2026-05-20 07:59:41 npdock::OK 2026-05-20 07:59:41 Set finished status of 1eea421a-71d1-4b18-acd0-81b79ed0d23b