2026-07-06 00:15:02 NPdock start 2026-07-06 00:15:02 ver: server 2026-07-06 00:15:02 mode: 11111 2026-07-06 00:15:02 is RNA? 0 2026-07-06 00:15:02 Interface: prot: '' na: '' 2026-07-06 00:15:02 Curr dir:/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/ 2026-07-06 00:15:02 GRAMM in progress... 2026-07-06 00:15:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-07-06 00:50:36 GRAMM done 2026-07-06 00:50:36 DNP scoring in progress... 2026-07-06 00:50:37 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-07-06 00:50:37 QDV-DNP starts 2026-07-06 00:50:37 Show log every 100 structures 2026-07-06 00:50:37 QUASI-DNP starts 2026-07-06 00:50:37 prot-na_1000.pdb -241101.736716 2026-07-06 00:50:57 prot-na_94.pdb -583698.376646 2026-07-06 00:51:16 prot-na_194.pdb -691788.501837 2026-07-06 00:51:35 prot-na_294.pdb -928402.020078 2026-07-06 00:51:54 prot-na_394.pdb -574762.28411 2026-07-06 00:52:14 prot-na_494.pdb -572447.122302 2026-07-06 00:52:33 prot-na_594.pdb -450407.009944 2026-07-06 00:52:52 prot-na_694.pdb -541999.098935 2026-07-06 00:53:12 prot-na_794.pdb -695063.708825 2026-07-06 00:53:32 prot-na_894.pdb -475039.050594 2026-07-06 00:53:51 prot-na_994.pdb -621635.057117 2026-07-06 00:54:11 prot-na_1100.pdb -450282.57839 2026-07-06 00:54:32 prot-na_1200.pdb -722888.391841 2026-07-06 00:54:52 prot-na_1300.pdb -333222.541958 2026-07-06 00:55:12 prot-na_1400.pdb -517064.15013 2026-07-06 00:55:32 prot-na_1500.pdb -468951.421358 2026-07-06 00:55:52 prot-na_1600.pdb -666689.046368 2026-07-06 00:56:12 prot-na_1700.pdb -680817.926683 2026-07-06 00:56:33 prot-na_1800.pdb -472479.06167 2026-07-06 00:56:53 prot-na_1900.pdb -931244.450886 2026-07-06 00:57:13 prot-na_2000.pdb -894293.076246 2026-07-06 00:57:34 prot-na_2100.pdb -543480.120372 2026-07-06 00:57:54 prot-na_2200.pdb -714372.487727 2026-07-06 00:58:14 prot-na_2300.pdb -502734.707253 2026-07-06 00:58:34 prot-na_2400.pdb -498181.27148 2026-07-06 00:58:55 prot-na_2500.pdb -657316.113783 2026-07-06 00:59:16 prot-na_2600.pdb -513538.84042 2026-07-06 00:59:36 prot-na_2700.pdb -441409.916266 2026-07-06 00:59:56 prot-na_2800.pdb -570330.531396 2026-07-06 01:00:16 prot-na_2900.pdb -600014.093078 2026-07-06 01:00:36 prot-na_3000.pdb -274349.342549 2026-07-06 01:00:56 prot-na_3100.pdb -536334.862714 2026-07-06 01:01:17 prot-na_3200.pdb -538660.769771 2026-07-06 01:01:37 prot-na_3300.pdb -344354.171542 2026-07-06 01:01:58 prot-na_3400.pdb -437285.841462 2026-07-06 01:02:18 prot-na_3500.pdb -968473.494863 2026-07-06 01:02:38 prot-na_3600.pdb -459566.132824 2026-07-06 01:02:58 prot-na_3700.pdb -490880.17228 2026-07-06 01:03:19 prot-na_3800.pdb -435317.850578 2026-07-06 01:03:39 prot-na_3900.pdb -582454.545001 2026-07-06 01:03:59 prot-na_4000.pdb -664073.556012 2026-07-06 01:04:20 prot-na_4100.pdb -582455.999488 2026-07-06 01:04:40 prot-na_4200.pdb -495847.912854 2026-07-06 01:05:00 prot-na_4300.pdb -679983.886729 2026-07-06 01:05:21 prot-na_4400.pdb -529533.906611 2026-07-06 01:05:41 prot-na_4500.pdb -677847.803653 2026-07-06 01:06:02 prot-na_4600.pdb -858195.936827 2026-07-06 01:06:22 prot-na_4700.pdb -406672.215544 2026-07-06 01:06:43 prot-na_4800.pdb -364883.097755 2026-07-06 01:07:03 prot-na_4900.pdb -418322.677965 2026-07-06 01:07:24 prot-na_5000.pdb -447477.559173 2026-07-06 01:07:44 prot-na_5100.pdb -500977.243938 2026-07-06 01:08:05 prot-na_5200.pdb -538426.641163 2026-07-06 01:08:25 prot-na_5300.pdb -586061.171212 2026-07-06 01:08:45 prot-na_5400.pdb -630489.128247 2026-07-06 01:09:06 prot-na_5500.pdb -629842.954307 2026-07-06 01:09:26 prot-na_5600.pdb -298561.464675 2026-07-06 01:09:47 prot-na_5700.pdb -295022.824105 2026-07-06 01:10:07 prot-na_5800.pdb -495533.6057 2026-07-06 01:10:28 prot-na_5900.pdb -586321.602773 2026-07-06 01:10:48 prot-na_6000.pdb -613873.572368 2026-07-06 01:11:08 prot-na_6100.pdb -652952.280016 2026-07-06 01:11:29 prot-na_6200.pdb -464575.540273 2026-07-06 01:11:49 prot-na_6300.pdb -758840.733969 2026-07-06 01:12:10 prot-na_6400.pdb -725990.273984 2026-07-06 01:12:31 prot-na_6500.pdb -599363.483538 2026-07-06 01:12:51 prot-na_6600.pdb -659086.653098 2026-07-06 01:13:11 prot-na_6700.pdb -593982.20653 2026-07-06 01:13:32 prot-na_6800.pdb -289485.689143 2026-07-06 01:13:52 prot-na_6900.pdb -542311.296953 2026-07-06 01:14:13 prot-na_7000.pdb -456171.073712 2026-07-06 01:14:33 prot-na_7100.pdb -453847.262382 2026-07-06 01:14:54 prot-na_7200.pdb -418202.339828 2026-07-06 01:15:14 prot-na_7300.pdb -462114.412589 2026-07-06 01:15:35 prot-na_7400.pdb -542417.42778 2026-07-06 01:15:56 prot-na_7500.pdb -657395.278884 2026-07-06 01:16:16 prot-na_7600.pdb -685708.222634 2026-07-06 01:16:37 prot-na_7700.pdb -507727.263606 2026-07-06 01:16:58 prot-na_7800.pdb -578974.106815 2026-07-06 01:17:19 prot-na_7900.pdb -529889.529649 2026-07-06 01:17:40 prot-na_8000.pdb -546103.735618 2026-07-06 01:18:00 prot-na_8100.pdb -848129.676989 2026-07-06 01:18:21 prot-na_8200.pdb -435615.946398 2026-07-06 01:18:42 prot-na_8300.pdb -415374.589446 2026-07-06 01:19:03 prot-na_8400.pdb -531358.00759 2026-07-06 01:19:24 prot-na_8500.pdb -626787.748414 2026-07-06 01:19:45 prot-na_8600.pdb -565058.02508 2026-07-06 01:20:05 prot-na_8700.pdb -532704.410355 2026-07-06 01:20:26 prot-na_8800.pdb -629138.780177 2026-07-06 01:20:46 prot-na_8900.pdb -739143.656395 2026-07-06 01:21:07 prot-na_9000.pdb -532233.130702 2026-07-06 01:21:28 prot-na_9100.pdb -577752.506509 2026-07-06 01:21:49 prot-na_9200.pdb -514713.457596 2026-07-06 01:22:09 prot-na_9300.pdb -645486.598395 2026-07-06 01:22:30 prot-na_9400.pdb -605905.274782 2026-07-06 01:22:50 prot-na_9500.pdb -453755.032539 2026-07-06 01:23:11 prot-na_9600.pdb -749688.937286 2026-07-06 01:23:32 prot-na_9700.pdb -411675.839129 2026-07-06 01:23:52 prot-na_9800.pdb -273665.974632 2026-07-06 01:24:13 prot-na_9900.pdb -419055.795567 2026-07-06 01:24:34 prot-na_10000.pdb -432925.896206 2026-07-06 01:24:55 prot-na_10100.pdb -594534.873082 2026-07-06 01:25:15 prot-na_10200.pdb -518676.990205 2026-07-06 01:25:36 prot-na_10300.pdb -413451.62273 2026-07-06 01:25:57 prot-na_10400.pdb -622212.871781 2026-07-06 01:26:18 prot-na_10500.pdb -419519.696654 2026-07-06 01:26:38 prot-na_10600.pdb -472328.671775 2026-07-06 01:26:59 prot-na_10700.pdb -555191.660975 2026-07-06 01:27:20 prot-na_10800.pdb -303788.900189 2026-07-06 01:27:41 prot-na_10900.pdb -630248.165177 2026-07-06 01:28:01 prot-na_11000.pdb -627246.278317 2026-07-06 01:28:22 prot-na_11100.pdb -405730.329918 2026-07-06 01:28:42 prot-na_11200.pdb -473036.819939 2026-07-06 01:29:03 prot-na_11300.pdb -513799.146954 2026-07-06 01:29:24 prot-na_11400.pdb -749231.9492 2026-07-06 01:29:45 prot-na_11500.pdb -693871.352544 2026-07-06 01:30:06 prot-na_11600.pdb -306238.38966 2026-07-06 01:30:26 prot-na_11700.pdb -807348.308347 2026-07-06 01:30:47 prot-na_11800.pdb -539881.938316 2026-07-06 01:31:07 prot-na_11900.pdb -463725.036072 2026-07-06 01:31:28 prot-na_12000.pdb -390534.593765 2026-07-06 01:31:48 prot-na_12100.pdb -622507.175987 2026-07-06 01:32:09 prot-na_12200.pdb -259259.861117 2026-07-06 01:32:30 prot-na_12300.pdb -503215.882192 2026-07-06 01:32:50 prot-na_12400.pdb -591115.174004 2026-07-06 01:33:11 prot-na_12500.pdb -466807.870235 2026-07-06 01:33:31 prot-na_12600.pdb -660571.368483 2026-07-06 01:33:52 prot-na_12700.pdb -460521.422439 2026-07-06 01:34:12 prot-na_12800.pdb -411279.522126 2026-07-06 01:34:33 prot-na_12900.pdb -632444.838589 2026-07-06 01:34:53 prot-na_13000.pdb -515658.897267 2026-07-06 01:35:14 prot-na_13100.pdb -223637.586724 2026-07-06 01:35:35 prot-na_13200.pdb -445172.234567 2026-07-06 01:35:55 prot-na_13300.pdb -469866.416295 2026-07-06 01:36:15 prot-na_13400.pdb -516544.749865 2026-07-06 01:36:36 prot-na_13500.pdb -737020.578158 2026-07-06 01:36:57 prot-na_13600.pdb -512445.354352 2026-07-06 01:37:17 prot-na_13700.pdb -507035.285951 2026-07-06 01:37:38 prot-na_13800.pdb -239200.250496 2026-07-06 01:37:59 prot-na_13900.pdb -401116.429568 2026-07-06 01:38:19 prot-na_14000.pdb -602234.803507 2026-07-06 01:38:40 prot-na_14100.pdb -722498.912097 2026-07-06 01:39:01 prot-na_14200.pdb -772628.462067 2026-07-06 01:39:22 prot-na_14300.pdb -326918.21851 2026-07-06 01:39:42 prot-na_14400.pdb -436315.320877 2026-07-06 01:40:03 prot-na_14500.pdb -711250.006292 2026-07-06 01:40:23 prot-na_14600.pdb -505463.006209 2026-07-06 01:40:44 prot-na_14700.pdb -501131.465317 2026-07-06 01:41:05 prot-na_14800.pdb -538354.081571 2026-07-06 01:41:24 prot-na_14900.pdb -457235.750625 2026-07-06 01:41:45 prot-na_15000.pdb -725915.898501 2026-07-06 01:42:05 prot-na_15100.pdb -539667.875629 2026-07-06 01:42:26 prot-na_15200.pdb -397764.309539 2026-07-06 01:42:47 prot-na_15300.pdb -687414.326069 2026-07-06 01:43:07 prot-na_15400.pdb -378985.537605 2026-07-06 01:43:28 prot-na_15500.pdb -320254.903893 2026-07-06 01:43:49 prot-na_15600.pdb -330404.925121 2026-07-06 01:44:09 prot-na_15700.pdb -675468.44022 2026-07-06 01:44:30 prot-na_15800.pdb -358551.963323 2026-07-06 01:44:50 prot-na_15900.pdb -539909.000559 2026-07-06 01:45:11 prot-na_16000.pdb -506781.463176 2026-07-06 01:45:31 prot-na_16100.pdb -500542.767078 2026-07-06 01:45:51 prot-na_16200.pdb -562349.686107 2026-07-06 01:46:12 prot-na_16300.pdb -704250.898757 2026-07-06 01:46:32 prot-na_16400.pdb -874300.424156 2026-07-06 01:46:52 prot-na_16500.pdb -515802.555896 2026-07-06 01:47:12 prot-na_16600.pdb -568286.152428 2026-07-06 01:47:33 prot-na_16700.pdb -498143.713049 2026-07-06 01:47:53 prot-na_16800.pdb -378815.474862 2026-07-06 01:48:13 prot-na_16900.pdb -657000.996839 2026-07-06 01:48:34 prot-na_17000.pdb -399158.989822 2026-07-06 01:48:54 prot-na_17100.pdb -438839.498642 2026-07-06 01:49:15 prot-na_17200.pdb -272580.795897 2026-07-06 01:49:35 prot-na_17300.pdb -411276.952196 2026-07-06 01:49:55 prot-na_17400.pdb -302497.055118 2026-07-06 01:50:15 prot-na_17500.pdb -600103.815825 2026-07-06 01:50:35 prot-na_17600.pdb -588417.109568 2026-07-06 01:50:56 prot-na_17700.pdb -440996.579712 2026-07-06 01:51:16 prot-na_17800.pdb -402144.252258 2026-07-06 01:51:36 prot-na_17900.pdb -452370.904224 2026-07-06 01:51:56 prot-na_18000.pdb -438596.582685 2026-07-06 01:52:17 prot-na_18100.pdb -517042.855997 2026-07-06 01:52:37 prot-na_18200.pdb -447467.796184 2026-07-06 01:52:57 prot-na_18300.pdb -652900.420134 2026-07-06 01:53:18 prot-na_18400.pdb -406357.215408 2026-07-06 01:53:38 prot-na_18500.pdb -316425.453145 2026-07-06 01:53:58 prot-na_18600.pdb -358094.418873 2026-07-06 01:54:18 prot-na_18700.pdb -543347.013238 2026-07-06 01:54:39 prot-na_18800.pdb -459339.479128 2026-07-06 01:55:00 prot-na_18900.pdb -575634.974496 2026-07-06 01:55:20 prot-na_19000.pdb -327472.455668 2026-07-06 01:55:40 prot-na_19100.pdb -288866.383504 2026-07-06 01:56:01 prot-na_19200.pdb -531516.449177 2026-07-06 01:56:21 prot-na_19300.pdb -535681.481758 2026-07-06 01:56:42 prot-na_19400.pdb -297635.686314 2026-07-06 01:57:03 prot-na_19500.pdb -458516.19541 2026-07-06 01:57:24 prot-na_19600.pdb -289872.362687 2026-07-06 01:57:44 prot-na_19700.pdb -378646.16622 2026-07-06 01:58:05 prot-na_19800.pdb -382124.381279 2026-07-06 01:58:25 prot-na_19900.pdb -628194.283387 2026-07-06 01:58:45 prot-na_20000.pdb -626344.647408 2026-07-06 01:58:45 Varani starts 2026-07-06 01:58:45 prot-na_1000.pdb 334.102 2026-07-06 01:59:12 prot-na_94.pdb 167.724 2026-07-06 01:59:39 prot-na_194.pdb 176.612 2026-07-06 02:00:06 prot-na_294.pdb 38.019 2026-07-06 02:00:34 prot-na_394.pdb 179.589 2026-07-06 02:01:01 prot-na_494.pdb 203.336 2026-07-06 02:01:27 prot-na_594.pdb 239.281 2026-07-06 02:01:54 prot-na_694.pdb 188.329 2026-07-06 02:02:21 prot-na_794.pdb 297.842 2026-07-06 02:02:48 prot-na_894.pdb 248.019 2026-07-06 02:03:15 prot-na_994.pdb 190.355 2026-07-06 02:03:42 prot-na_1100.pdb 170.939 2026-07-06 02:04:08 prot-na_1200.pdb -40.781 2026-07-06 02:04:35 prot-na_1300.pdb 289.732 2026-07-06 02:05:03 prot-na_1400.pdb 141.106 2026-07-06 02:05:30 prot-na_1500.pdb 164.676 2026-07-06 02:05:56 prot-na_1600.pdb 122.437 2026-07-06 02:06:24 prot-na_1700.pdb 121.373 2026-07-06 02:06:50 prot-na_1800.pdb 197.248 2026-07-06 02:07:17 prot-na_1900.pdb 64.021 2026-07-06 02:07:44 prot-na_2000.pdb 69.32 2026-07-06 02:08:12 prot-na_2100.pdb 65.801 2026-07-06 02:08:38 prot-na_2200.pdb 53.893 2026-07-06 02:09:05 prot-na_2300.pdb 57.276 2026-07-06 02:09:32 prot-na_2400.pdb 196.906 2026-07-06 02:09:59 prot-na_2500.pdb 123.027 2026-07-06 02:10:26 prot-na_2600.pdb 78.397 2026-07-06 02:10:53 prot-na_2700.pdb 168.422 2026-07-06 02:11:20 prot-na_2800.pdb 122.037 2026-07-06 02:11:47 prot-na_2900.pdb 148.097 2026-07-06 02:12:15 prot-na_3000.pdb 95.022 2026-07-06 02:12:42 prot-na_3100.pdb 139.725 2026-07-06 02:13:09 prot-na_3200.pdb 301.364 2026-07-06 02:13:36 prot-na_3300.pdb 197.442 2026-07-06 02:14:03 prot-na_3400.pdb 167.945 2026-07-06 02:14:31 prot-na_3500.pdb 208.579 2026-07-06 02:14:57 prot-na_3600.pdb 181.366 2026-07-06 02:15:25 prot-na_3700.pdb 201.034 2026-07-06 02:15:52 prot-na_3800.pdb 362.876 2026-07-06 02:16:19 prot-na_3900.pdb -140.729 2026-07-06 02:16:47 prot-na_4000.pdb 433.812 2026-07-06 02:17:14 prot-na_4100.pdb 252.19 2026-07-06 02:17:41 prot-na_4200.pdb 145.764 2026-07-06 02:18:09 prot-na_4300.pdb 73.337 2026-07-06 02:18:36 prot-na_4400.pdb 229.429 2026-07-06 02:19:03 prot-na_4500.pdb 294.014 2026-07-06 02:19:31 prot-na_4600.pdb 210.765 2026-07-06 02:19:58 prot-na_4700.pdb 162.287 2026-07-06 02:20:25 prot-na_4800.pdb 162.545 2026-07-06 02:20:52 prot-na_4900.pdb 167.921 2026-07-06 02:21:19 prot-na_5000.pdb 361.058 2026-07-06 02:21:47 prot-na_5100.pdb 212.663 2026-07-06 02:22:14 prot-na_5200.pdb 90.509 2026-07-06 02:22:41 prot-na_5300.pdb 280.654 2026-07-06 02:23:09 prot-na_5400.pdb 217.534 2026-07-06 02:23:36 prot-na_5500.pdb 136.619 2026-07-06 02:24:04 prot-na_5600.pdb 187.258 2026-07-06 02:24:31 prot-na_5700.pdb 274.536 2026-07-06 02:24:59 prot-na_5800.pdb 75.903 2026-07-06 02:25:27 prot-na_5900.pdb 262.79 2026-07-06 02:25:54 prot-na_6000.pdb 55.574 2026-07-06 02:26:21 prot-na_6100.pdb 218.83 2026-07-06 02:26:49 prot-na_6200.pdb 243.249 2026-07-06 02:27:17 prot-na_6300.pdb 229.82 2026-07-06 02:27:44 prot-na_6400.pdb 232.197 2026-07-06 02:28:12 prot-na_6500.pdb 237.1 2026-07-06 02:28:39 prot-na_6600.pdb 116.504 2026-07-06 02:29:07 prot-na_6700.pdb 247.35 2026-07-06 02:29:35 prot-na_6800.pdb 214.209 2026-07-06 02:30:02 prot-na_6900.pdb -17.289 2026-07-06 02:30:30 prot-na_7000.pdb 155.747 2026-07-06 02:30:57 prot-na_7100.pdb 210.73 2026-07-06 02:31:25 prot-na_7200.pdb 233.842 2026-07-06 02:31:52 prot-na_7300.pdb 127.458 2026-07-06 02:32:20 prot-na_7400.pdb 164.232 2026-07-06 02:32:47 prot-na_7500.pdb -18.746 2026-07-06 02:33:15 prot-na_7600.pdb 47.882 2026-07-06 02:33:42 prot-na_7700.pdb 92.229 2026-07-06 02:34:10 prot-na_7800.pdb 106.42 2026-07-06 02:34:38 prot-na_7900.pdb 400.646 2026-07-06 02:35:05 prot-na_8000.pdb 19.959 2026-07-06 02:35:33 prot-na_8100.pdb 296.536 2026-07-06 02:36:00 prot-na_8200.pdb 14.675 2026-07-06 02:36:28 prot-na_8300.pdb 205.41 2026-07-06 02:36:56 prot-na_8400.pdb -12.484 2026-07-06 02:37:23 prot-na_8500.pdb 278.092 2026-07-06 02:37:51 prot-na_8600.pdb 219.814 2026-07-06 02:38:19 prot-na_8700.pdb 223.613 2026-07-06 02:38:47 prot-na_8800.pdb 59.748 2026-07-06 02:39:15 prot-na_8900.pdb 46.748 2026-07-06 02:39:42 prot-na_9000.pdb 245.367 2026-07-06 02:40:10 prot-na_9100.pdb 138.152 2026-07-06 02:40:37 prot-na_9200.pdb 93.126 2026-07-06 02:41:05 prot-na_9300.pdb 312.214 2026-07-06 02:41:32 prot-na_9400.pdb 254.506 2026-07-06 02:42:00 prot-na_9500.pdb -45.904 2026-07-06 02:42:28 prot-na_9600.pdb 105.723 2026-07-06 02:42:55 prot-na_9700.pdb 207.287 2026-07-06 02:43:23 prot-na_9800.pdb 114.611 2026-07-06 02:43:50 prot-na_9900.pdb 94.507 2026-07-06 02:44:18 prot-na_10000.pdb 231.07 2026-07-06 02:44:45 prot-na_10100.pdb 300.424 2026-07-06 02:45:13 prot-na_10200.pdb 162.574 2026-07-06 02:45:41 prot-na_10300.pdb 184.635 2026-07-06 02:46:08 prot-na_10400.pdb 70.63 2026-07-06 02:46:36 prot-na_10500.pdb 176.147 2026-07-06 02:47:04 prot-na_10600.pdb 205.601 2026-07-06 02:47:31 prot-na_10700.pdb 23.911 2026-07-06 02:47:59 prot-na_10800.pdb 196.929 2026-07-06 02:48:26 prot-na_10900.pdb 135.055 2026-07-06 02:48:54 prot-na_11000.pdb 125.967 2026-07-06 02:49:22 prot-na_11100.pdb 134.146 2026-07-06 02:49:50 prot-na_11200.pdb 327.1 2026-07-06 02:50:17 prot-na_11300.pdb 110.191 2026-07-06 02:50:45 prot-na_11400.pdb 171.974 2026-07-06 02:51:13 prot-na_11500.pdb 28.127 2026-07-06 02:51:41 prot-na_11600.pdb 351.291 2026-07-06 02:52:08 prot-na_11700.pdb 349.887 2026-07-06 02:52:36 prot-na_11800.pdb 289.503 2026-07-06 02:53:04 prot-na_11900.pdb 146.756 2026-07-06 02:53:32 prot-na_12000.pdb 331.755 2026-07-06 02:53:59 prot-na_12100.pdb 194.069 2026-07-06 02:54:27 prot-na_12200.pdb 262.8 2026-07-06 02:54:55 prot-na_12300.pdb 215.53 2026-07-06 02:55:23 prot-na_12400.pdb 226.538 2026-07-06 02:55:50 prot-na_12500.pdb 165.526 2026-07-06 02:56:18 prot-na_12600.pdb 154.707 2026-07-06 02:56:45 prot-na_12700.pdb 78.403 2026-07-06 02:57:12 prot-na_12800.pdb 187.437 2026-07-06 02:57:40 prot-na_12900.pdb 296.836 2026-07-06 02:58:08 prot-na_13000.pdb 265.23 2026-07-06 02:58:35 prot-na_13100.pdb 174.247 2026-07-06 02:59:03 prot-na_13200.pdb 132.454 2026-07-06 02:59:31 prot-na_13300.pdb -77.649 2026-07-06 02:59:58 prot-na_13400.pdb 183.253 2026-07-06 03:00:26 prot-na_13500.pdb 237.519 2026-07-06 03:00:53 prot-na_13600.pdb 294.289 2026-07-06 03:01:21 prot-na_13700.pdb 73.278 2026-07-06 03:01:48 prot-na_13800.pdb 83.857 2026-07-06 03:02:15 prot-na_13900.pdb 56.388 2026-07-06 03:02:43 prot-na_14000.pdb 161.346 2026-07-06 03:03:11 prot-na_14100.pdb 102.341 2026-07-06 03:03:38 prot-na_14200.pdb 302.176 2026-07-06 03:04:06 prot-na_14300.pdb 266.357 2026-07-06 03:04:34 prot-na_14400.pdb 143.052 2026-07-06 03:05:02 prot-na_14500.pdb 277.343 2026-07-06 03:05:29 prot-na_14600.pdb 199.224 2026-07-06 03:05:58 prot-na_14700.pdb 129.843 2026-07-06 03:06:26 prot-na_14800.pdb 185.801 2026-07-06 03:06:53 prot-na_14900.pdb 139.584 2026-07-06 03:07:20 prot-na_15000.pdb -58.527 2026-07-06 03:07:48 prot-na_15100.pdb 247.494 2026-07-06 03:08:16 prot-na_15200.pdb 213.114 2026-07-06 03:08:44 prot-na_15300.pdb 212.903 2026-07-06 03:09:12 prot-na_15400.pdb 161.589 2026-07-06 03:09:39 prot-na_15500.pdb -14.986 2026-07-06 03:10:07 prot-na_15600.pdb 157.669 2026-07-06 03:10:35 prot-na_15700.pdb 206.427 2026-07-06 03:11:02 prot-na_15800.pdb 155.004 2026-07-06 03:11:30 prot-na_15900.pdb 145.948 2026-07-06 03:11:57 prot-na_16000.pdb 126.152 2026-07-06 03:12:25 prot-na_16100.pdb 108.743 2026-07-06 03:12:53 prot-na_16200.pdb 220.754 2026-07-06 03:13:21 prot-na_16300.pdb 2.808 2026-07-06 03:13:48 prot-na_16400.pdb 62.201 2026-07-06 03:14:16 prot-na_16500.pdb 118.23 2026-07-06 03:14:44 prot-na_16600.pdb 98.636 2026-07-06 03:15:11 prot-na_16700.pdb 293 2026-07-06 03:15:39 prot-na_16800.pdb 86.44 2026-07-06 03:16:07 prot-na_16900.pdb 136.513 2026-07-06 03:16:34 prot-na_17000.pdb -98.25 2026-07-06 03:17:01 prot-na_17100.pdb 132.839 2026-07-06 03:17:29 prot-na_17200.pdb 137.772 2026-07-06 03:17:57 prot-na_17300.pdb 81.392 2026-07-06 03:18:24 prot-na_17400.pdb 334.889 2026-07-06 03:18:52 prot-na_17500.pdb 285.891 2026-07-06 03:19:20 prot-na_17600.pdb 15.442 2026-07-06 03:19:47 prot-na_17700.pdb 223.472 2026-07-06 03:20:15 prot-na_17800.pdb 164.229 2026-07-06 03:20:42 prot-na_17900.pdb 217.101 2026-07-06 03:21:10 prot-na_18000.pdb 111.943 2026-07-06 03:21:37 prot-na_18100.pdb 95.606 2026-07-06 03:22:05 prot-na_18200.pdb 140.234 2026-07-06 03:22:33 prot-na_18300.pdb 168.356 2026-07-06 03:23:00 prot-na_18400.pdb 165.149 2026-07-06 03:23:28 prot-na_18500.pdb 265.245 2026-07-06 03:23:56 prot-na_18600.pdb 291.871 2026-07-06 03:24:24 prot-na_18700.pdb 174.446 2026-07-06 03:24:52 prot-na_18800.pdb 206.967 2026-07-06 03:25:19 prot-na_18900.pdb 258.916 2026-07-06 03:25:47 prot-na_19000.pdb 232.194 2026-07-06 03:26:14 prot-na_19100.pdb 54.557 2026-07-06 03:26:41 prot-na_19200.pdb 248.322 2026-07-06 03:27:09 prot-na_19300.pdb 196.614 2026-07-06 03:27:36 prot-na_19400.pdb 93.111 2026-07-06 03:28:03 prot-na_19500.pdb 18.771 2026-07-06 03:28:31 prot-na_19600.pdb 221.177 2026-07-06 03:28:58 prot-na_19700.pdb 286.022 2026-07-06 03:29:25 prot-na_19800.pdb 111.081 2026-07-06 03:29:53 prot-na_19900.pdb -12.703 2026-07-06 03:30:20 prot-na_20000.pdb 126.516 2026-07-06 03:30:20 DFIRE starts 2026-07-06 03:30:21 prot-na_1000.pdb -32.650884 2026-07-06 03:30:57 prot-na_94.pdb -49.968485 2026-07-06 03:31:34 prot-na_194.pdb -84.018985 2026-07-06 03:32:10 prot-na_294.pdb -61.720412 2026-07-06 03:32:47 prot-na_394.pdb -58.247496 2026-07-06 03:33:24 prot-na_494.pdb -42.684129 2026-07-06 03:34:02 prot-na_594.pdb -44.117836 2026-07-06 03:34:39 prot-na_694.pdb -44.578047 2026-07-06 03:35:16 prot-na_794.pdb -81.850656 2026-07-06 03:35:53 prot-na_894.pdb -61.912390 2026-07-06 03:36:30 prot-na_994.pdb -76.988462 2026-07-06 03:37:07 prot-na_1100.pdb -33.655609 2026-07-06 03:37:44 prot-na_1200.pdb -65.871101 2026-07-06 03:38:21 prot-na_1300.pdb -29.936597 2026-07-06 03:38:58 prot-na_1400.pdb -56.117310 2026-07-06 03:39:35 prot-na_1500.pdb -44.252325 2026-07-06 03:40:12 prot-na_1600.pdb -64.840201 2026-07-06 03:40:48 prot-na_1700.pdb -54.027845 2026-07-06 03:41:25 prot-na_1800.pdb -38.413738 2026-07-06 03:42:02 prot-na_1900.pdb -95.162304 2026-07-06 03:42:38 prot-na_2000.pdb -86.304069 2026-07-06 03:43:15 prot-na_2100.pdb -53.800088 2026-07-06 03:43:52 prot-na_2200.pdb -67.962095 2026-07-06 03:44:29 prot-na_2300.pdb -39.062040 2026-07-06 03:45:06 prot-na_2400.pdb -60.848701 2026-07-06 03:45:42 prot-na_2500.pdb -53.590998 2026-07-06 03:46:20 prot-na_2600.pdb -46.859159 2026-07-06 03:46:56 prot-na_2700.pdb -43.390609 2026-07-06 03:47:34 prot-na_2800.pdb -47.721892 2026-07-06 03:48:11 prot-na_2900.pdb -55.670112 2026-07-06 03:48:48 prot-na_3000.pdb -37.954916 2026-07-06 03:49:25 prot-na_3100.pdb -41.329722 2026-07-06 03:50:01 prot-na_3200.pdb -67.792739 2026-07-06 03:50:37 prot-na_3300.pdb -26.155099 2026-07-06 03:51:14 prot-na_3400.pdb -35.719643 2026-07-06 03:51:50 prot-na_3500.pdb -87.161509 2026-07-06 03:52:27 prot-na_3600.pdb -49.678055 2026-07-06 03:53:05 prot-na_3700.pdb -51.665575 2026-07-06 03:53:42 prot-na_3800.pdb -44.392539 2026-07-06 03:54:19 prot-na_3900.pdb -59.859542 2026-07-06 03:54:56 prot-na_4000.pdb -74.766472 2026-07-06 03:55:33 prot-na_4100.pdb -53.029918 2026-07-06 03:56:09 prot-na_4200.pdb -48.724236 2026-07-06 03:56:46 prot-na_4300.pdb -49.993099 2026-07-06 03:57:23 prot-na_4400.pdb -57.721350 2026-07-06 03:58:00 prot-na_4500.pdb -54.117466 2026-07-06 03:58:37 prot-na_4600.pdb -80.274485 2026-07-06 03:59:14 prot-na_4700.pdb -38.982078 2026-07-06 03:59:51 prot-na_4800.pdb -30.651174 2026-07-06 04:00:27 prot-na_4900.pdb -34.883461 2026-07-06 04:01:04 prot-na_5000.pdb 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prot-na_7100.pdb -64.051716 2026-07-06 04:14:34 prot-na_7200.pdb -58.912027 2026-07-06 04:15:11 prot-na_7300.pdb -33.729322 2026-07-06 04:15:47 prot-na_7400.pdb -63.374047 2026-07-06 04:16:24 prot-na_7500.pdb -63.078557 2026-07-06 04:17:01 prot-na_7600.pdb -58.310989 2026-07-06 04:17:37 prot-na_7700.pdb -51.567113 2026-07-06 04:18:13 prot-na_7800.pdb -49.519048 2026-07-06 04:18:50 prot-na_7900.pdb -69.284275 2026-07-06 04:19:27 prot-na_8000.pdb -56.013037 2026-07-06 04:20:03 prot-na_8100.pdb -91.926491 2026-07-06 04:20:40 prot-na_8200.pdb -50.473159 2026-07-06 04:21:17 prot-na_8300.pdb -40.078639 2026-07-06 04:21:53 prot-na_8400.pdb -57.912716 2026-07-06 04:22:30 prot-na_8500.pdb -63.916245 2026-07-06 04:23:06 prot-na_8600.pdb -57.758611 2026-07-06 04:23:43 prot-na_8700.pdb -57.508793 2026-07-06 04:24:20 prot-na_8800.pdb -66.156880 2026-07-06 04:24:57 prot-na_8900.pdb -76.226202 2026-07-06 04:25:33 prot-na_9000.pdb -53.687285 2026-07-06 04:26:10 prot-na_9100.pdb -64.060573 2026-07-06 04:26:47 prot-na_9200.pdb -48.198587 2026-07-06 04:27:24 prot-na_9300.pdb -54.887692 2026-07-06 04:28:01 prot-na_9400.pdb -58.904408 2026-07-06 04:28:38 prot-na_9500.pdb -50.827585 2026-07-06 04:29:16 prot-na_9600.pdb -70.449823 2026-07-06 04:29:53 prot-na_9700.pdb -33.289269 2026-07-06 04:30:29 prot-na_9800.pdb -28.786093 2026-07-06 04:31:06 prot-na_9900.pdb -46.943603 2026-07-06 04:31:43 prot-na_10000.pdb -46.418330 2026-07-06 04:32:20 prot-na_10100.pdb -62.597602 2026-07-06 04:32:56 prot-na_10200.pdb -54.035986 2026-07-06 04:33:33 prot-na_10300.pdb -36.863390 2026-07-06 04:34:10 prot-na_10400.pdb -61.635589 2026-07-06 04:34:47 prot-na_10500.pdb -32.702327 2026-07-06 04:35:23 prot-na_10600.pdb -45.271058 2026-07-06 04:36:00 prot-na_10700.pdb -64.742439 2026-07-06 04:36:37 prot-na_10800.pdb -28.766587 2026-07-06 04:37:14 prot-na_10900.pdb -68.382017 2026-07-06 04:37:51 prot-na_11000.pdb -52.182356 2026-07-06 04:38:28 prot-na_11100.pdb -35.116057 2026-07-06 04:39:06 prot-na_11200.pdb -44.478869 2026-07-06 04:39:42 prot-na_11300.pdb -40.490970 2026-07-06 04:40:20 prot-na_11400.pdb -63.340991 2026-07-06 04:40:57 prot-na_11500.pdb -69.697566 2026-07-06 04:41:34 prot-na_11600.pdb -21.900913 2026-07-06 04:42:12 prot-na_11700.pdb -97.308365 2026-07-06 04:42:49 prot-na_11800.pdb -56.347831 2026-07-06 04:43:26 prot-na_11900.pdb -41.828536 2026-07-06 04:44:03 prot-na_12000.pdb -43.240497 2026-07-06 04:44:39 prot-na_12100.pdb -46.221216 2026-07-06 04:45:17 prot-na_12200.pdb -28.576684 2026-07-06 04:45:54 prot-na_12300.pdb -47.341890 2026-07-06 04:46:30 prot-na_12400.pdb -62.740904 2026-07-06 04:47:07 prot-na_12500.pdb -46.729460 2026-07-06 04:47:43 prot-na_12600.pdb -52.169877 2026-07-06 04:48:20 prot-na_12700.pdb -45.427902 2026-07-06 04:48:57 prot-na_12800.pdb -31.869345 2026-07-06 04:49:34 prot-na_12900.pdb -64.619654 2026-07-06 04:50:10 prot-na_13000.pdb -47.378798 2026-07-06 04:50:47 prot-na_13100.pdb -30.241261 2026-07-06 04:51:24 prot-na_13200.pdb -47.462338 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/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_18500.pdb 1.19037510434 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_18600.pdb 0.695462094293 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_18700.pdb -1.92755856504 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_18800.pdb -0.0830414043143 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_18900.pdb -1.38176816903 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19000.pdb 0.664713583745 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19100.pdb 0.0464880936254 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19200.pdb -0.71607399456 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19300.pdb -1.36206938728 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19400.pdb 0.811681019474 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19500.pdb -1.08406983017 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19600.pdb 1.26184825769 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19700.pdb 0.404350376935 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19800.pdb -0.301187717242 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19900.pdb -2.57557252681 2026-07-06 05:32:47 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_20000.pdb -1.95550688105 2026-07-06 05:32:47 [..]892565566) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19994.pdb', -2.0592930859308995) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19995.pdb', -0.6028547219713735) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19996.pdb', 0.3485061989814665) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19997.pdb', -1.070897112454474) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19998.pdb', -1.0926815699866566) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19999.pdb', -1.5702179908641483) ('/home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_20000.pdb', -1.955506881053699) 15723.86user 1045.39system 4:42:10elapsed 99%CPU (0avgtext+0avgdata 230136maxresident)k 6929144inputs+12164608outputs (45major+193894987minor)pagefaults 0swaps 2026-07-06 05:32:47 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-06 05:32:47 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-06 05:32:47 100 best scored structures 2026-07-06 05:32:47 1 prot-na_28.pdb -6.10149750332 2026-07-06 05:32:47 2 prot-na_79.pdb -6.03200198556 2026-07-06 05:32:47 3 prot-na_12673.pdb -5.94294884201 2026-07-06 05:32:47 4 prot-na_1642.pdb -5.80635978492 2026-07-06 05:32:47 5 prot-na_3525.pdb -5.50048797989 2026-07-06 05:32:47 6 prot-na_16322.pdb -5.4336608324 2026-07-06 05:32:47 7 prot-na_1428.pdb -5.41918693866 2026-07-06 05:32:47 8 prot-na_5796.pdb -5.37727416687 2026-07-06 05:32:47 9 prot-na_598.pdb -5.36075051526 2026-07-06 05:32:47 10 prot-na_1851.pdb -5.26330402 2026-07-06 05:32:47 11 prot-na_1392.pdb -5.22898006675 2026-07-06 05:32:47 12 prot-na_530.pdb -5.19359448594 2026-07-06 05:32:47 13 prot-na_771.pdb -5.19296982186 2026-07-06 05:32:47 14 prot-na_16249.pdb -5.12918970989 2026-07-06 05:32:47 15 prot-na_4981.pdb -5.08573856112 2026-07-06 05:32:47 16 prot-na_19467.pdb -5.06286974805 2026-07-06 05:32:47 17 prot-na_3558.pdb -5.04752967096 2026-07-06 05:32:47 18 prot-na_10267.pdb -5.03824682508 2026-07-06 05:32:47 19 prot-na_12746.pdb -5.02462875538 2026-07-06 05:32:47 20 prot-na_10926.pdb -5.01259562064 2026-07-06 05:32:47 21 prot-na_18105.pdb -5.00610853612 2026-07-06 05:32:47 22 prot-na_1900.pdb -4.99959535222 2026-07-06 05:32:47 23 prot-na_15940.pdb -4.98300428191 2026-07-06 05:32:47 24 prot-na_4331.pdb -4.98129566405 2026-07-06 05:32:47 25 prot-na_1123.pdb -4.9767035629 2026-07-06 05:32:47 26 prot-na_2051.pdb -4.9634011235 2026-07-06 05:32:47 27 prot-na_2156.pdb -4.96022215253 2026-07-06 05:32:47 28 prot-na_7605.pdb -4.94879198709 2026-07-06 05:32:47 29 prot-na_11965.pdb -4.94610842492 2026-07-06 05:32:47 30 prot-na_19783.pdb -4.94601402842 2026-07-06 05:32:47 31 prot-na_19037.pdb -4.94208983506 2026-07-06 05:32:47 32 prot-na_407.pdb -4.93835597185 2026-07-06 05:32:47 33 prot-na_605.pdb -4.93667306799 2026-07-06 05:32:47 34 prot-na_659.pdb -4.9181254698 2026-07-06 05:32:47 35 prot-na_9189.pdb -4.84569853384 2026-07-06 05:32:47 36 prot-na_18012.pdb -4.8452080883 2026-07-06 05:32:47 37 prot-na_11277.pdb -4.84220328244 2026-07-06 05:32:47 38 prot-na_3147.pdb -4.83106480339 2026-07-06 05:32:47 39 prot-na_9304.pdb -4.82236555809 2026-07-06 05:32:47 40 prot-na_6367.pdb -4.81365763065 2026-07-06 05:32:47 41 prot-na_10373.pdb -4.7920055014 2026-07-06 05:32:47 42 prot-na_2380.pdb -4.77115562041 2026-07-06 05:32:47 43 prot-na_2634.pdb -4.76061272556 2026-07-06 05:32:47 44 prot-na_9247.pdb -4.74158288788 2026-07-06 05:32:47 45 prot-na_17278.pdb -4.717782179 2026-07-06 05:32:47 46 prot-na_18752.pdb -4.71310227662 2026-07-06 05:32:47 47 prot-na_1384.pdb -4.71028081663 2026-07-06 05:32:47 48 prot-na_512.pdb -4.70982868564 2026-07-06 05:32:47 49 prot-na_12914.pdb -4.6927629301 2026-07-06 05:32:47 50 prot-na_15201.pdb -4.69152137154 2026-07-06 05:32:47 51 prot-na_1452.pdb -4.68976413991 2026-07-06 05:32:47 52 prot-na_11135.pdb -4.686926476 2026-07-06 05:32:47 53 prot-na_8544.pdb -4.67325422858 2026-07-06 05:32:47 54 prot-na_8082.pdb -4.65817456226 2026-07-06 05:32:47 55 prot-na_433.pdb -4.65323452574 2026-07-06 05:32:47 56 prot-na_2541.pdb -4.64607545218 2026-07-06 05:32:47 57 prot-na_7487.pdb -4.64492079684 2026-07-06 05:32:47 58 prot-na_4099.pdb -4.63771415188 2026-07-06 05:32:47 59 prot-na_16433.pdb -4.63379904774 2026-07-06 05:32:47 60 prot-na_8817.pdb -4.63261867657 2026-07-06 05:32:47 61 prot-na_8922.pdb -4.63245583866 2026-07-06 05:32:47 62 prot-na_2074.pdb -4.62281226898 2026-07-06 05:32:47 63 prot-na_15275.pdb -4.61420246261 2026-07-06 05:32:47 64 prot-na_8010.pdb -4.61341189753 2026-07-06 05:32:47 65 prot-na_10520.pdb -4.60676972697 2026-07-06 05:32:47 66 prot-na_1537.pdb -4.60632976465 2026-07-06 05:32:47 67 prot-na_12445.pdb -4.58251287292 2026-07-06 05:32:47 68 prot-na_5392.pdb -4.58152114283 2026-07-06 05:32:47 69 prot-na_1155.pdb -4.58072253085 2026-07-06 05:32:47 70 prot-na_10253.pdb -4.57941562148 2026-07-06 05:32:47 71 prot-na_5043.pdb -4.57923371839 2026-07-06 05:32:47 72 prot-na_14586.pdb -4.55640685558 2026-07-06 05:32:47 73 prot-na_13602.pdb -4.55541883158 2026-07-06 05:32:47 74 prot-na_52.pdb -4.53826680996 2026-07-06 05:32:47 75 prot-na_19668.pdb -4.5266531301 2026-07-06 05:32:47 76 prot-na_16568.pdb -4.52541669567 2026-07-06 05:32:47 77 prot-na_19449.pdb -4.52161195002 2026-07-06 05:32:47 78 prot-na_11263.pdb -4.5116176956 2026-07-06 05:32:47 79 prot-na_15971.pdb -4.50954034505 2026-07-06 05:32:47 80 prot-na_5766.pdb -4.50917587296 2026-07-06 05:32:47 81 prot-na_1459.pdb -4.5044614367 2026-07-06 05:32:47 82 prot-na_11569.pdb -4.49865060509 2026-07-06 05:32:47 83 prot-na_878.pdb -4.48969285034 2026-07-06 05:32:47 84 prot-na_8760.pdb -4.48530760056 2026-07-06 05:32:47 85 prot-na_8657.pdb -4.48428481972 2026-07-06 05:32:47 86 prot-na_5959.pdb -4.46156117402 2026-07-06 05:32:47 87 prot-na_4899.pdb -4.46149141761 2026-07-06 05:32:47 88 prot-na_8108.pdb -4.45485869562 2026-07-06 05:32:47 89 prot-na_1376.pdb -4.45378114026 2026-07-06 05:32:47 90 prot-na_10767.pdb -4.45247441253 2026-07-06 05:32:47 91 prot-na_7574.pdb -4.45144685283 2026-07-06 05:32:47 92 prot-na_14734.pdb -4.44061841642 2026-07-06 05:32:47 93 prot-na_4752.pdb -4.4304302362 2026-07-06 05:32:47 94 prot-na_1965.pdb -4.42803880558 2026-07-06 05:32:47 95 prot-na_9538.pdb -4.42544936823 2026-07-06 05:32:47 96 prot-na_619.pdb -4.42483322093 2026-07-06 05:32:47 97 prot-na_6707.pdb -4.42472069407 2026-07-06 05:32:47 98 prot-na_17382.pdb -4.42398996182 2026-07-06 05:32:47 99 prot-na_2465.pdb -4.42084432576 2026-07-06 05:32:47 100 prot-na_3469.pdb -4.40656849082 2026-07-06 05:32:47 Chains: C 2026-07-06 05:33:03 100 best scored structures 2026-07-06 05:33:03 GRAMM analysis selected for further analysis: prot-na_15 2026-07-06 05:33:03 Cluster #1 with 9 structures 2026-07-06 05:33:03 1 prot-na_5796.pdb -5.37727416687 2026-07-06 05:33:03 2 prot-na_16249.pdb -5.12918970989 2026-07-06 05:33:03 3 prot-na_12746.pdb -5.02462875538 2026-07-06 05:33:03 4 prot-na_605.pdb -4.93667306799 2026-07-06 05:33:03 5 prot-na_6367.pdb -4.81365763065 2026-07-06 05:33:03 6 prot-na_2634.pdb -4.76061272556 2026-07-06 05:33:03 7 prot-na_8082.pdb -4.65817456226 2026-07-06 05:33:03 8 prot-na_2074.pdb -4.62281226898 2026-07-06 05:33:03 9 prot-na_5766.pdb -4.50917587296 2026-07-06 05:33:03 Cluster #2 with 7 structures 2026-07-06 05:33:03 1 prot-na_19467.pdb -5.06286974805 2026-07-06 05:33:03 2 prot-na_2051.pdb -4.9634011235 2026-07-06 05:33:03 3 prot-na_7605.pdb -4.94879198709 2026-07-06 05:33:03 4 prot-na_9189.pdb -4.84569853384 2026-07-06 05:33:03 5 prot-na_512.pdb -4.70982868564 2026-07-06 05:33:03 6 prot-na_1452.pdb -4.68976413991 2026-07-06 05:33:03 7 prot-na_5392.pdb -4.58152114283 2026-07-06 05:33:03 Cluster #3 with 5 structures 2026-07-06 05:33:03 1 prot-na_3525.pdb -5.50048797989 2026-07-06 05:33:03 2 prot-na_530.pdb -5.19359448594 2026-07-06 05:33:03 3 prot-na_4331.pdb -4.98129566405 2026-07-06 05:33:03 4 prot-na_19037.pdb -4.94208983506 2026-07-06 05:33:03 5 prot-na_9538.pdb -4.42544936823 2026-07-06 05:33:03 Cluster #4 with 5 structures 2026-07-06 05:33:03 1 prot-na_10267.pdb -5.03824682508 2026-07-06 05:33:03 2 prot-na_407.pdb -4.93835597185 2026-07-06 05:33:03 3 prot-na_18012.pdb -4.8452080883 2026-07-06 05:33:03 4 prot-na_4899.pdb -4.46149141761 2026-07-06 05:33:03 5 prot-na_17382.pdb -4.42398996182 2026-07-06 05:33:03 Sent to refinement: clusters_found|prot-na_5796.pdb|prot-na_19467.pdb|prot-na_3525.pdb 2026-07-06 05:33:03 Sent to refinement: clusters_found|prot-na_5796.pdb|prot-na_19467.pdb|prot-na_3525.pdb 2026-07-06 05:33:03 DARS clustering end 2026-07-06 05:33:03 MC (refinement) init 2026-07-06 05:33:03 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/ 2026-07-06 05:33:03 Refinement of #1 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_5796.pdb 2026-07-06 05:33:04 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb 2026-07-06 05:34:37 Refinement of #2 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_19467.pdb 2026-07-06 05:34:37 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb 2026-07-06 05:36:08 Refinement of #3 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_3525.pdb 2026-07-06 05:36:08 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb 2026-07-06 05:37:41 start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -112688.13 -678109.79 -194578.33 760000.00 1 R 269838.78 -598684.15 -171477.07 1040000.00 T= 14950.1525424 K progress 0.338983050847 2 T 379619.27 -616557.35 -163823.38 1160000.00 T= 14750.7627119 K progress 0.677966101695 3 R -56979.14 -675729.44 -181249.70 800000.00 T= 14700.9152542 K progress 1.01694915254 4 R -45347.84 -663320.28 -182027.56 800000.00 T= 14501.5254237 K progress 1.35593220339 5 R -49036.11 -667008.55 -182027.56 800000.00 T= 14401.8305085 K progress 1.69491525424 6 T -55835.02 -710629.46 -225205.55 880000.00 T= 14252.2881356 K progress 2.03389830508 7 R -20476.29 -681437.12 -219039.17 880000.00 T= 14152.5932203 K progress 2.37288135593 8 R -35978.45 -694081.98 -221896.47 880000.00 T= 13953.2033898 K progress 2.71186440678 9 R -190247.33 -687941.95 -222305.38 720000.00 T= 13654.1186441 K progress 3.05084745763 10 R -194558.35 -692046.55 -222511.80 720000.00 T= 13404.8813559 K progress 3.38983050847 11 R -182293.83 -681108.20 -221185.63 720000.00 T= 13155.6440678 K progress 3.72881355932 12 R -193949.38 -695219.75 -218729.64 720000.00 T= 12607.3220339 K progress 4.06779661017 13 R -185554.34 -686824.70 -218729.64 720000.00 T= 12557.4745763 K progress 4.40677966102 14 R -184512.42 -682084.72 -222427.69 720000.00 T= 12009.1525424 K progress 4.74576271186 15 R -191726.47 -689214.68 -222511.80 720000.00 T= 11161.7457627 K progress 5.08474576271 16 R 71307.43 -705318.50 -223374.06 1000000.00 T= 10762.9661017 K progress 5.42372881356 17 T 18061.13 -614514.55 -167424.32 800000.00 T= 10713.1186441 K progress 5.76271186441 18 T 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84 T -287892.01 -271736.98 -96155.02 80000.00 T= 5728.37288136 K progress 28.4745762712 85 R -290653.29 -272426.29 -98227.00 80000.00 T= 5678.52542373 K progress 28.813559322 86 R -327653.77 -265146.78 -102506.99 40000.00 T= 5628.6779661 K progress 29.1525423729 87 T -410083.41 -296915.87 -113167.53 0.00 T= 5479.13559322 K progress 29.4915254237 88 T -416133.66 -301581.20 -114552.46 0.00 T= 5379.44067797 K progress 29.8305084746 89 T -395649.07 -354902.95 -120746.12 80000.00 T= 5180.05084746 K progress 30.1694915254 90 T -521980.78 -421514.21 -140466.56 40000.00 T= 5130.20338983 K progress 30.5084745763 91 T -460097.44 -449089.89 -131007.55 120000.00 T= 5030.50847458 K progress 30.8474576271 92 T -470757.37 -484792.76 -145964.60 160000.00 T= 4831.11864407 K progress 31.186440678 93 T -489150.33 -505833.09 -143317.24 160000.00 T= 4631.72881356 K progress 31.5254237288 94 R -523828.85 -505457.39 -138371.46 120000.00 T= 4581.88135593 K progress 31.8644067797 95 R -505009.42 -545548.78 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-185681.32 40000.00 T= 2986.76271186 K progress 35.9322033898 107 R -686755.14 -553419.78 -173335.36 40000.00 T= 2887.06779661 K progress 36.2711864407 108 R -704084.75 -560342.50 -183742.24 40000.00 T= 2737.52542373 K progress 36.6101694915 109 R -684178.72 -550843.36 -173335.36 40000.00 T= 2488.28813559 K progress 36.9491525424 110 R -689594.90 -553489.33 -176105.56 40000.00 T= 2388.59322034 K progress 37.2881355932 111 T -649002.17 -553890.50 -175111.67 80000.00 T= 2288.89830508 K progress 37.6271186441 112 T -658993.13 -531719.57 -167273.56 40000.00 T= 1989.81355932 K progress 37.9661016949 113 R -691634.80 -514594.00 -177040.81 0.00 T= 1939.96610169 K progress 38.3050847458 114 R -691814.78 -518972.66 -172842.13 0.00 T= 1541.18644068 K progress 38.6440677966 115 R -657226.72 -527135.31 -170091.41 40000.00 T= 1142.40677966 K progress 38.9830508475 116 R -665277.99 -495840.89 -169437.10 0.00 T= 992.86440678 K progress 39.3220338983 117 T -685921.15 -545583.96 -180337.19 40000.00 T= 893.169491525 K progress 39.6610169492 118 R -747234.93 -558258.00 -188976.94 0.00 T= 743.627118644 K progress 40.0 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -129395.37 -656438.75 -232956.62 760000.00 1 R -239127.28 -705573.74 -213553.54 680000.00 T= 15000.0 K progress 0.338983050847 2 R -125078.81 -659716.92 -225361.88 760000.00 T= 14950.1525424 K progress 0.677966101695 3 T -123388.09 -639366.04 -204022.04 720000.00 T= 14900.3050847 K progress 1.01694915254 4 R -125651.51 -641759.19 -203892.32 720000.00 T= 14800.6101695 K progress 1.35593220339 5 T -112610.88 -571138.04 -181472.84 640000.00 T= 14750.7627119 K progress 1.69491525424 6 T -82872.12 -657547.59 -225324.53 800000.00 T= 14700.9152542 K progress 2.03389830508 7 T -361011.91 -625549.11 -215462.80 480000.00 T= 14651.0677966 K progress 2.37288135593 8 T -396395.55 -625701.11 -210694.44 440000.00 T= 14601.220339 K progress 2.71186440678 9 T -354976.49 -655398.55 -219577.93 520000.00 T= 14451.6779661 K progress 3.05084745763 10 R -388116.78 -660276.69 -207840.08 480000.00 T= 14401.8305085 K progress 3.38983050847 11 R -392524.30 -682910.18 -189614.12 480000.00 T= 14351.9830508 K progress 3.72881355932 12 T -409167.97 -688872.81 -200295.16 480000.00 T= 14302.1355932 K progress 4.06779661017 13 T -406802.48 -692467.84 -194334.64 480000.00 T= 14202.440678 K progress 4.40677966102 14 T -363027.04 -712822.16 -210204.88 560000.00 T= 14152.5932203 K progress 4.74576271186 15 R -420749.94 -716798.19 -223951.75 520000.00 T= 14052.8983051 K progress 5.08474576271 16 R -651556.29 -754099.64 -217456.65 320000.00 T= 13903.3559322 K progress 5.42372881356 17 T -582785.72 -662997.16 -199788.55 280000.00 T= 13853.5084746 K progress 5.76271186441 18 T -586968.56 -644388.01 -182580.55 240000.00 T= 13703.9661017 K progress 6.10169491525 19 R -628334.76 -672686.38 -195648.39 240000.00 T= 13654.1186441 K progress 6.4406779661 20 T -606075.18 -674380.79 -211694.39 280000.00 T= 13604.2711864 K progress 6.77966101695 21 T -403327.29 -552764.00 -170563.28 320000.00 T= 13554.4237288 K progress 7.1186440678 22 R -371527.28 -532295.45 -159231.83 320000.00 T= 13504.5762712 K progress 7.45762711864 23 T -564337.51 -562203.71 -162133.80 160000.00 T= 13454.7288136 K progress 7.79661016949 24 T -468058.33 -595219.82 -152838.51 280000.00 T= 13404.8813559 K progress 8.13559322034 25 R -452248.07 -578016.34 -154231.73 280000.00 T= 13355.0338983 K progress 8.47457627119 26 R -456681.69 -577672.31 -159009.38 280000.00 T= 13305.1864407 K progress 8.81355932203 27 R -417571.13 -682798.64 -214772.48 480000.00 T= 13155.6440678 K progress 9.15254237288 28 R -682741.39 -723906.15 -198835.24 240000.00 T= 13105.7966102 K progress 9.49152542373 29 T -635080.58 -717735.93 -197344.65 280000.00 T= 12956.2542373 K progress 9.83050847458 30 T -705105.74 -705359.34 -199746.40 200000.00 T= 12756.8644068 K progress 10.1694915254 31 R -670662.88 -647169.92 -183492.96 160000.00 T= 12707.0169492 K progress 10.5084745763 32 R -670324.50 -646831.54 -183492.96 160000.00 T= 12607.3220339 K progress 10.8474576271 33 T -394145.88 -549492.52 -164653.36 320000.00 T= 12557.4745763 K progress 11.186440678 34 T -427242.80 -601992.63 -185250.17 360000.00 T= 12507.6271186 K progress 11.5254237288 35 T -544143.69 -550246.48 -153897.21 160000.00 T= 12407.9322034 K progress 11.8644067797 36 T -562219.49 -519780.87 -162438.62 120000.00 T= 12358.0847458 K progress 12.2033898305 37 R -572163.56 -530216.52 -161947.04 120000.00 T= 12258.3898305 K progress 12.5423728814 38 R -577707.84 -540530.07 -157177.77 120000.00 T= 12208.5423729 K progress 12.8813559322 39 R -609020.75 -555218.96 -173801.79 120000.00 T= 12158.6949153 K progress 13.2203389831 40 T -598746.49 -612681.41 -186065.08 200000.00 T= 11859.6101695 K progress 13.5593220339 41 T -382005.55 -534427.75 -167577.81 320000.00 T= 11759.9152542 K progress 13.8983050847 42 T -338220.98 -458217.89 -160003.09 280000.00 T= 11660.220339 K progress 14.2372881356 43 R -335772.19 -455512.56 -160259.63 280000.00 T= 11560.5254237 K progress 14.5762711864 44 R -406437.64 -475916.18 -170521.46 240000.00 T= 11510.6779661 K progress 14.9152542373 45 T -404651.63 -520121.78 -164529.85 280000.00 T= 11410.9830508 K progress 15.2542372881 46 T -545984.83 -573388.36 -172596.47 200000.00 T= 11361.1355932 K progress 15.593220339 47 T -550072.84 -581141.43 -168931.41 200000.00 T= 11311.2881356 K progress 15.9322033898 48 T -664418.39 -678795.95 -185622.44 200000.00 T= 11261.440678 K progress 16.2711864407 49 R -663814.12 -681629.01 -182185.12 200000.00 T= 10962.3559322 K progress 16.6101694915 50 T -560190.85 -627552.11 -172638.74 240000.00 T= 10513.7288136 K progress 16.9491525424 51 T -578394.76 -646560.27 -171834.50 240000.00 T= 10463.8813559 K progress 17.2881355932 52 R -581047.86 -649213.36 -171834.50 240000.00 T= 10214.6440678 K progress 17.6271186441 53 T -553073.23 -609787.50 -143285.72 200000.00 T= 10114.9491525 K progress 17.9661016949 54 T -615089.82 -564632.67 -170457.15 120000.00 T= 10015.2542373 K progress 18.3050847458 55 R -582232.87 -562948.66 -179284.21 160000.00 T= 9766.01694915 K progress 18.6440677966 56 R -578367.78 -560994.68 -177373.09 160000.00 T= 9616.47457627 K progress 18.9830508475 57 T -647612.65 -628440.08 -179172.57 160000.00 T= 9417.08474576 K progress 19.3220338983 58 R -493853.03 -679694.18 -174158.86 360000.00 T= 9367.23728814 K progress 19.6610169492 59 T -444601.61 -633663.23 -170938.37 360000.00 T= 9317.38983051 K progress 20.0 60 T -552168.77 -545061.10 -167107.67 160000.00 T= 9217.69491525 K progress 20.3389830508 61 T -522061.07 -528063.13 -153997.94 160000.00 T= 8569.6779661 K progress 20.6779661017 62 R -551066.32 -535841.49 -175224.83 160000.00 T= 8420.13559322 K progress 21.0169491525 63 R -552074.91 -532791.83 -179283.08 160000.00 T= 8320.44067797 K progress 21.3559322034 64 T -322827.51 -479500.39 -163327.12 320000.00 T= 8121.05084746 K progress 21.6949152542 65 R -263885.42 -470378.32 -153507.11 360000.00 T= 8071.20338983 K progress 22.0338983051 66 R -296474.30 -467523.45 -148950.85 320000.00 T= 7871.81355932 K progress 22.3728813559 67 R -424024.90 -496677.50 -127347.40 200000.00 T= 7821.96610169 K progress 22.7118644068 68 T -262032.15 -487859.73 -134172.42 360000.00 T= 6974.55932203 K progress 23.0508474576 69 R -216516.92 -526325.62 -170191.30 480000.00 T= 6924.71186441 K progress 23.3898305085 70 R -191876.96 -505216.78 -166660.18 480000.00 T= 6874.86440678 K progress 23.7288135593 71 R -266765.07 -436487.77 -150277.30 320000.00 T= 6825.01694915 K progress 24.0677966102 72 T -431858.45 -571693.18 -180165.27 320000.00 T= 6775.16949153 K progress 24.406779661 73 T -613908.82 -641126.68 -172782.15 200000.00 T= 6675.47457627 K progress 24.7457627119 74 T -579457.31 -565646.97 -173810.34 160000.00 T= 6226.84745763 K progress 25.0847457627 75 T -578319.48 -616494.06 -161825.41 200000.00 T= 6027.45762712 K progress 25.4237288136 76 R -414466.22 -665617.08 -188849.14 440000.00 T= 5927.76271186 K progress 25.7627118644 77 R -360322.49 -626399.45 -173923.04 440000.00 T= 5728.37288136 K progress 26.1016949153 78 R -545737.72 -586182.21 -159555.51 200000.00 T= 5678.52542373 K progress 26.4406779661 79 T -381948.88 -505497.52 -156451.36 280000.00 T= 5429.28813559 K progress 26.7796610169 80 T -483569.47 -460702.00 -142867.47 120000.00 T= 5329.59322034 K progress 27.1186440678 81 R -501648.25 -475838.16 -145810.09 120000.00 T= 5279.74576271 K progress 27.4576271186 82 T -449815.39 -435429.37 -134386.02 120000.00 T= 5229.89830508 K progress 27.7966101695 83 R -446877.93 -433711.79 -133166.13 120000.00 T= 5130.20338983 K progress 28.1355932203 84 T -503535.12 -485359.00 -138176.12 120000.00 T= 4930.81355932 K progress 28.4745762712 85 R -530785.62 -459771.34 -151014.28 80000.00 T= 4831.11864407 K progress 28.813559322 86 T -445029.96 -434738.21 -130291.74 120000.00 T= 4731.42372881 K progress 29.1525423729 87 R -452470.76 -444820.59 -127650.18 120000.00 T= 4681.57627119 K progress 29.4915254237 88 T -456227.76 -379197.85 -117029.92 40000.00 T= 4482.18644068 K progress 29.8305084746 89 T -479684.09 -372508.46 -107175.63 0.00 T= 4432.33898305 K progress 30.1694915254 90 T -460955.66 -406559.80 -134395.86 80000.00 T= 4382.49152542 K progress 30.5084745763 91 R -469978.51 -416722.85 -133255.65 80000.00 T= 4282.79661017 K progress 30.8474576271 92 R -446810.57 -441050.29 -125760.28 120000.00 T= 4232.94915254 K progress 31.186440678 93 T -427191.67 -452754.59 -134437.07 160000.00 T= 4133.25423729 K progress 31.5254237288 94 R -427594.66 -450190.85 -137403.81 160000.00 T= 3933.86440678 K progress 31.8644067797 95 T -502597.33 -499760.91 -162836.42 160000.00 T= 3884.01694915 K progress 32.2033898305 96 R -533037.88 -503600.06 -149437.81 120000.00 T= 3784.3220339 K progress 32.5423728814 97 T -592931.36 -543339.95 -169591.42 120000.00 T= 3485.23728814 K progress 32.8813559322 98 R -599880.46 -550289.04 -169591.42 120000.00 T= 2787.37288136 K progress 33.2203389831 99 T -588743.02 -569606.29 -179136.73 160000.00 T= 2288.89830508 K progress 33.5593220339 100 R -605870.66 -596475.57 -169395.09 160000.00 T= 2239.05084746 K progress 33.8983050847 101 T -504251.84 -635860.16 -188391.68 320000.00 T= 2189.20338983 K progress 34.2372881356 102 R -513580.06 -547002.23 -166577.82 200000.00 T= 893.169491525 K progress 34.5762711864 103 R -513666.66 -543738.19 -169928.47 200000.00 T= 793.474576271 K progress 34.9152542373 104 R -549407.43 -591163.50 -158243.94 200000.00 T= 743.627118644 K progress 35.2542372881 105 T -578545.15 -621355.79 -157189.36 200000.00 T= 344.847457627 K progress 35.593220339 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Mon Jul 6 05:33:03 2026 ['prot-na_5796.pdb', 'prot-na_19467.pdb', 'prot-na_3525.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_5796.pdb dir: /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/ file: prot-na_5796.pdb find `pwd` -iname prot-na_5796.pdb copy /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_5796.pdb to /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_5796/prot-na_5796.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_19467.pdb dir: /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/ file: prot-na_19467.pdb find `pwd` -iname prot-na_19467.pdb copy /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_19467.pdb to /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_3525.pdb dir: /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/ file: prot-na_3525.pdb find `pwd` -iname prot-na_3525.pdb copy /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2/prot-na_15/prot-na_3525.pdb to /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb msg python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_3525/prot-na_3525.pdb run_mc::OK! = stderr empty 2026-07-06 05:37:41 npdock::MC (refinement) end 2026-07-06 05:37:41 npdock::OK 2026-07-06 05:37:41 Set finished status of 85454ebf-9150-4ed5-96f9-8c0a422793d2