2021-05-07 14:00:03 NPdock start 2021-05-07 14:00:03 ver: server 2021-05-07 14:00:03 mode: 11111 2021-05-07 14:00:03 is RNA? 0 2021-05-07 14:00:03 Interface: prot: '' na: '' 2021-05-07 14:00:03 Curr dir:/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/ 2021-05-07 14:00:03 GRAMM in progress... 2021-05-07 14:00:03 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2021-05-07 14:47:18 GRAMM done 2021-05-07 14:47:18 DNP scoring in progress... 2021-05-07 14:47:18 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2021-05-07 14:47:18 QDV-DNP starts 2021-05-07 14:47:18 Show log every 100 structures 2021-05-07 14:47:18 QUASI-DNP starts 2021-05-07 14:47:19 prot-na_1000.pdb -241101.736716 2021-05-07 14:47:57 prot-na_94.pdb -583698.376646 2021-05-07 14:48:34 prot-na_194.pdb -691788.501837 2021-05-07 14:49:09 prot-na_294.pdb -928402.020078 2021-05-07 14:49:46 prot-na_394.pdb -574762.28411 2021-05-07 14:50:26 prot-na_494.pdb -572447.122302 2021-05-07 14:51:04 prot-na_594.pdb -450407.009944 2021-05-07 14:51:42 prot-na_694.pdb -541999.098935 2021-05-07 14:52:22 prot-na_794.pdb -695063.708825 2021-05-07 14:52:58 prot-na_894.pdb -475039.050594 2021-05-07 14:53:36 prot-na_994.pdb -621635.057117 2021-05-07 14:54:15 prot-na_1100.pdb -450282.57839 2021-05-07 14:54:56 prot-na_1200.pdb -722888.391841 2021-05-07 14:55:36 prot-na_1300.pdb -333222.541958 2021-05-07 14:56:18 prot-na_1400.pdb -517064.15013 2021-05-07 14:56:59 prot-na_1500.pdb -468951.421358 2021-05-07 14:57:43 prot-na_1600.pdb -666689.046368 2021-05-07 14:58:29 prot-na_1700.pdb -680817.926683 2021-05-07 14:59:11 prot-na_1800.pdb -472479.06167 2021-05-07 14:59:51 prot-na_1900.pdb -931244.450886 2021-05-07 15:00:37 prot-na_2000.pdb -894293.076246 2021-05-07 15:01:20 prot-na_2100.pdb -543480.120372 2021-05-07 15:02:03 prot-na_2200.pdb -714372.487727 2021-05-07 15:02:43 prot-na_2300.pdb -502734.707253 2021-05-07 15:03:23 prot-na_2400.pdb -498181.27148 2021-05-07 15:04:06 prot-na_2500.pdb -657316.113783 2021-05-07 15:04:44 prot-na_2600.pdb -513538.84042 2021-05-07 15:05:28 prot-na_2700.pdb -441409.916266 2021-05-07 15:06:09 prot-na_2800.pdb -570330.531396 2021-05-07 15:06:54 prot-na_2900.pdb -600014.093078 2021-05-07 15:07:42 prot-na_3000.pdb -274349.342549 2021-05-07 15:08:29 prot-na_3100.pdb -536334.862714 2021-05-07 15:09:11 prot-na_3200.pdb -538660.769771 2021-05-07 15:09:53 prot-na_3300.pdb -344354.171542 2021-05-07 15:10:36 prot-na_3400.pdb -437285.841462 2021-05-07 15:11:17 prot-na_3500.pdb -968473.494863 2021-05-07 15:11:59 prot-na_3600.pdb -459566.132824 2021-05-07 15:12:43 prot-na_3700.pdb -490880.17228 2021-05-07 15:13:24 prot-na_3800.pdb -435317.850578 2021-05-07 15:14:07 prot-na_3900.pdb -582454.545001 2021-05-07 15:14:51 prot-na_4000.pdb -664073.556012 2021-05-07 15:15:38 prot-na_4100.pdb -582455.999488 2021-05-07 15:16:21 prot-na_4200.pdb -495847.912854 2021-05-07 15:17:05 prot-na_4300.pdb -679983.886729 2021-05-07 15:17:46 prot-na_4400.pdb -529533.906611 2021-05-07 15:18:32 prot-na_4500.pdb -677847.803653 2021-05-07 15:19:14 prot-na_4600.pdb -858195.936827 2021-05-07 15:19:56 prot-na_4700.pdb -406672.215544 2021-05-07 15:20:41 prot-na_4800.pdb -364883.097755 2021-05-07 15:21:27 prot-na_4900.pdb -418322.677965 2021-05-07 15:22:12 prot-na_5000.pdb -447477.559173 2021-05-07 15:22:58 prot-na_5100.pdb -500977.243938 2021-05-07 15:23:42 prot-na_5200.pdb -538426.641163 2021-05-07 15:24:26 prot-na_5300.pdb -586061.171212 2021-05-07 15:25:13 prot-na_5400.pdb -630489.128247 2021-05-07 15:26:00 prot-na_5500.pdb -629842.954307 2021-05-07 15:26:44 prot-na_5600.pdb -298561.464675 2021-05-07 15:27:24 prot-na_5700.pdb -295022.824105 2021-05-07 15:28:05 prot-na_5800.pdb -495533.6057 2021-05-07 15:28:49 prot-na_5900.pdb -586321.602773 2021-05-07 15:29:30 prot-na_6000.pdb -613873.572368 2021-05-07 15:30:09 prot-na_6100.pdb -652952.280016 2021-05-07 15:30:48 prot-na_6200.pdb -464575.540273 2021-05-07 15:31:29 prot-na_6300.pdb -758840.733969 2021-05-07 15:32:08 prot-na_6400.pdb -725990.273984 2021-05-07 15:32:49 prot-na_6500.pdb -599363.483538 2021-05-07 15:33:27 prot-na_6600.pdb -659086.653098 2021-05-07 15:34:05 prot-na_6700.pdb -593982.20653 2021-05-07 15:34:44 prot-na_6800.pdb -289485.689143 2021-05-07 15:35:26 prot-na_6900.pdb -542311.296953 2021-05-07 15:36:04 prot-na_7000.pdb -456171.073712 2021-05-07 15:36:44 prot-na_7100.pdb -453847.262382 2021-05-07 15:37:25 prot-na_7200.pdb -418202.339828 2021-05-07 15:38:07 prot-na_7300.pdb -462114.412589 2021-05-07 15:38:47 prot-na_7400.pdb -542417.42778 2021-05-07 15:39:28 prot-na_7500.pdb -657395.278884 2021-05-07 15:40:12 prot-na_7600.pdb -685708.222634 2021-05-07 15:40:59 prot-na_7700.pdb -507727.263606 2021-05-07 15:41:42 prot-na_7800.pdb -578974.106815 2021-05-07 15:42:22 prot-na_7900.pdb -529889.529649 2021-05-07 15:43:06 prot-na_8000.pdb -546103.735618 2021-05-07 15:43:51 prot-na_8100.pdb -848129.676989 2021-05-07 15:44:32 prot-na_8200.pdb -435615.946398 2021-05-07 15:45:12 prot-na_8300.pdb -415374.589446 2021-05-07 15:45:54 prot-na_8400.pdb -531358.00759 2021-05-07 15:46:36 prot-na_8500.pdb -626787.748414 2021-05-07 15:47:16 prot-na_8600.pdb -565058.02508 2021-05-07 15:47:56 prot-na_8700.pdb -532704.410355 2021-05-07 15:48:39 prot-na_8800.pdb -629138.780177 2021-05-07 15:49:20 prot-na_8900.pdb -739143.656395 2021-05-07 15:50:00 prot-na_9000.pdb -532233.130702 2021-05-07 15:50:43 prot-na_9100.pdb -577752.506509 2021-05-07 15:51:24 prot-na_9200.pdb -514713.457596 2021-05-07 15:52:09 prot-na_9300.pdb -645486.598395 2021-05-07 15:52:53 prot-na_9400.pdb -605905.274782 2021-05-07 15:53:38 prot-na_9500.pdb -453755.032539 2021-05-07 15:54:25 prot-na_9600.pdb -749688.937286 2021-05-07 15:55:10 prot-na_9700.pdb -411675.839129 2021-05-07 15:55:54 prot-na_9800.pdb -273665.974632 2021-05-07 15:56:37 prot-na_9900.pdb -419055.795567 2021-05-07 15:57:23 prot-na_10000.pdb -432925.896206 2021-05-07 15:58:11 prot-na_10100.pdb -594534.873082 2021-05-07 15:58:57 prot-na_10200.pdb -518676.990205 2021-05-07 15:59:44 prot-na_10300.pdb -413451.62273 2021-05-07 16:00:31 prot-na_10400.pdb -622212.871781 2021-05-07 16:01:16 prot-na_10500.pdb -419519.696654 2021-05-07 16:01:59 prot-na_10600.pdb -472328.671775 2021-05-07 16:02:44 prot-na_10700.pdb -555191.660975 2021-05-07 16:03:26 prot-na_10800.pdb -303788.900189 2021-05-07 16:04:09 prot-na_10900.pdb -630248.165177 2021-05-07 16:04:54 prot-na_11000.pdb -627246.278317 2021-05-07 16:05:38 prot-na_11100.pdb -405730.329918 2021-05-07 16:06:19 prot-na_11200.pdb -473036.819939 2021-05-07 16:06:59 prot-na_11300.pdb -513799.146954 2021-05-07 16:07:42 prot-na_11400.pdb -749231.9492 2021-05-07 16:08:25 prot-na_11500.pdb -693871.352544 2021-05-07 16:09:06 prot-na_11600.pdb -306238.38966 2021-05-07 16:09:50 prot-na_11700.pdb -807348.308347 2021-05-07 16:10:40 prot-na_11800.pdb -539881.938316 2021-05-07 16:11:24 prot-na_11900.pdb -463725.036072 2021-05-07 16:12:09 prot-na_12000.pdb -390534.593765 2021-05-07 16:12:51 prot-na_12100.pdb -622507.175987 2021-05-07 16:13:33 prot-na_12200.pdb -259259.861117 2021-05-07 16:14:16 prot-na_12300.pdb -503215.882192 2021-05-07 16:15:04 prot-na_12400.pdb -591115.174004 2021-05-07 16:15:51 prot-na_12500.pdb -466807.870235 2021-05-07 16:16:34 prot-na_12600.pdb -660571.368483 2021-05-07 16:17:16 prot-na_12700.pdb -460521.422439 2021-05-07 16:17:57 prot-na_12800.pdb -411279.522126 2021-05-07 16:18:39 prot-na_12900.pdb -632444.838589 2021-05-07 16:19:18 prot-na_13000.pdb -515658.897267 2021-05-07 16:20:00 prot-na_13100.pdb -223637.586724 2021-05-07 16:20:42 prot-na_13200.pdb -445172.234567 2021-05-07 16:21:22 prot-na_13300.pdb -469866.416295 2021-05-07 16:22:02 prot-na_13400.pdb -516544.749865 2021-05-07 16:22:46 prot-na_13500.pdb -737020.578158 2021-05-07 16:23:31 prot-na_13600.pdb -512445.354352 2021-05-07 16:24:10 prot-na_13700.pdb -507035.285951 2021-05-07 16:24:49 prot-na_13800.pdb -239200.250496 2021-05-07 16:25:33 prot-na_13900.pdb -401116.429568 2021-05-07 16:26:20 prot-na_14000.pdb -602234.803507 2021-05-07 16:27:05 prot-na_14100.pdb -722498.912097 2021-05-07 16:27:52 prot-na_14200.pdb -772628.462067 2021-05-07 16:28:37 prot-na_14300.pdb -326918.21851 2021-05-07 16:29:18 prot-na_14400.pdb -436315.320877 2021-05-07 16:29:59 prot-na_14500.pdb -711250.006292 2021-05-07 16:30:39 prot-na_14600.pdb -505463.006209 2021-05-07 16:31:19 prot-na_14700.pdb -501131.465317 2021-05-07 16:31:59 prot-na_14800.pdb -538354.081571 2021-05-07 16:32:39 prot-na_14900.pdb -457235.750625 2021-05-07 16:33:21 prot-na_15000.pdb -725915.898501 2021-05-07 16:34:02 prot-na_15100.pdb -539667.875629 2021-05-07 16:34:44 prot-na_15200.pdb -397764.309539 2021-05-07 16:35:26 prot-na_15300.pdb -687414.326069 2021-05-07 16:36:10 prot-na_15400.pdb -378985.537605 2021-05-07 16:36:52 prot-na_15500.pdb -320254.903893 2021-05-07 16:37:32 prot-na_15600.pdb 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prot-na_17500.pdb -600103.815825 2021-05-07 16:51:45 prot-na_17600.pdb -588417.109568 2021-05-07 16:52:28 prot-na_17700.pdb -440996.579712 2021-05-07 16:53:12 prot-na_17800.pdb -402144.252258 2021-05-07 16:53:53 prot-na_17900.pdb -452370.904224 2021-05-07 16:54:35 prot-na_18000.pdb -438596.582685 2021-05-07 16:55:17 prot-na_18100.pdb -517042.855997 2021-05-07 16:55:58 prot-na_18200.pdb -447467.796184 2021-05-07 16:56:39 prot-na_18300.pdb -652900.420134 2021-05-07 16:57:24 prot-na_18400.pdb -406357.215408 2021-05-07 16:58:05 prot-na_18500.pdb -316425.453145 2021-05-07 16:58:45 prot-na_18600.pdb -358094.418873 2021-05-07 16:59:26 prot-na_18700.pdb -543347.013238 2021-05-07 17:00:09 prot-na_18800.pdb -459339.479128 2021-05-07 17:00:52 prot-na_18900.pdb -575634.974496 2021-05-07 17:01:34 prot-na_19000.pdb -327472.455668 2021-05-07 17:02:15 prot-na_19100.pdb -288866.383504 2021-05-07 17:03:02 prot-na_19200.pdb -531516.449177 2021-05-07 17:03:45 prot-na_19300.pdb -535681.481758 2021-05-07 17:04:26 prot-na_19400.pdb -297635.686314 2021-05-07 17:05:08 prot-na_19500.pdb -458516.19541 2021-05-07 17:05:52 prot-na_19600.pdb -289872.362687 2021-05-07 17:06:38 prot-na_19700.pdb -378646.16622 2021-05-07 17:07:23 prot-na_19800.pdb -382124.381279 2021-05-07 17:08:05 prot-na_19900.pdb -628194.283387 2021-05-07 17:08:52 prot-na_20000.pdb -626344.647408 2021-05-07 17:08:52 Varani starts 2021-05-07 17:08:52 prot-na_1000.pdb 334.102 2021-05-07 17:09:37 prot-na_94.pdb 167.724 2021-05-07 17:10:25 prot-na_194.pdb 176.612 2021-05-07 17:11:12 prot-na_294.pdb 38.019 2021-05-07 17:11:58 prot-na_394.pdb 179.589 2021-05-07 17:12:43 prot-na_494.pdb 203.336 2021-05-07 17:13:27 prot-na_594.pdb 239.281 2021-05-07 17:14:10 prot-na_694.pdb 188.329 2021-05-07 17:14:57 prot-na_794.pdb 297.842 2021-05-07 17:15:42 prot-na_894.pdb 248.019 2021-05-07 17:16:29 prot-na_994.pdb 190.355 2021-05-07 17:17:12 prot-na_1100.pdb 170.939 2021-05-07 17:17:56 prot-na_1200.pdb -40.781 2021-05-07 17:18:41 prot-na_1300.pdb 289.732 2021-05-07 17:19:27 prot-na_1400.pdb 141.106 2021-05-07 17:20:14 prot-na_1500.pdb 164.676 2021-05-07 17:20:58 prot-na_1600.pdb 122.437 2021-05-07 17:21:41 prot-na_1700.pdb 121.373 2021-05-07 17:22:26 prot-na_1800.pdb 197.248 2021-05-07 17:23:10 prot-na_1900.pdb 64.021 2021-05-07 17:23:55 prot-na_2000.pdb 69.32 2021-05-07 17:24:43 prot-na_2100.pdb 65.801 2021-05-07 17:25:28 prot-na_2200.pdb 53.893 2021-05-07 17:26:09 prot-na_2300.pdb 57.276 2021-05-07 17:26:53 prot-na_2400.pdb 196.906 2021-05-07 17:27:37 prot-na_2500.pdb 123.027 2021-05-07 17:28:21 prot-na_2600.pdb 78.397 2021-05-07 17:29:04 prot-na_2700.pdb 168.422 2021-05-07 17:29:50 prot-na_2800.pdb 122.037 2021-05-07 17:30:33 prot-na_2900.pdb 148.097 2021-05-07 17:31:16 prot-na_3000.pdb 95.022 2021-05-07 17:32:01 prot-na_3100.pdb 139.725 2021-05-07 17:32:48 prot-na_3200.pdb 301.364 2021-05-07 17:33:33 prot-na_3300.pdb 197.442 2021-05-07 17:34:18 prot-na_3400.pdb 167.945 2021-05-07 17:35:03 prot-na_3500.pdb 208.579 2021-05-07 17:35:49 prot-na_3600.pdb 181.366 2021-05-07 17:36:38 prot-na_3700.pdb 201.034 2021-05-07 17:37:25 prot-na_3800.pdb 362.876 2021-05-07 17:38:10 prot-na_3900.pdb -140.729 2021-05-07 17:38:52 prot-na_4000.pdb 433.812 2021-05-07 17:39:38 prot-na_4100.pdb 252.19 2021-05-07 17:40:23 prot-na_4200.pdb 145.764 2021-05-07 17:41:07 prot-na_4300.pdb 73.337 2021-05-07 17:41:52 prot-na_4400.pdb 229.429 2021-05-07 17:42:39 prot-na_4500.pdb 294.014 2021-05-07 17:43:24 prot-na_4600.pdb 210.765 2021-05-07 17:44:12 prot-na_4700.pdb 162.287 2021-05-07 17:44:58 prot-na_4800.pdb 162.545 2021-05-07 17:45:44 prot-na_4900.pdb 167.921 2021-05-07 17:46:29 prot-na_5000.pdb 361.058 2021-05-07 17:47:14 prot-na_5100.pdb 212.663 2021-05-07 17:47:59 prot-na_5200.pdb 90.509 2021-05-07 17:48:39 prot-na_5300.pdb 280.654 2021-05-07 17:49:25 prot-na_5400.pdb 217.534 2021-05-07 17:50:09 prot-na_5500.pdb 136.619 2021-05-07 17:50:54 prot-na_5600.pdb 187.258 2021-05-07 17:51:42 prot-na_5700.pdb 274.536 2021-05-07 17:52:26 prot-na_5800.pdb 75.903 2021-05-07 17:53:14 prot-na_5900.pdb 262.79 2021-05-07 17:54:00 prot-na_6000.pdb 55.574 2021-05-07 17:54:45 prot-na_6100.pdb 218.83 2021-05-07 17:55:30 prot-na_6200.pdb 243.249 2021-05-07 17:56:14 prot-na_6300.pdb 229.82 2021-05-07 17:56:55 prot-na_6400.pdb 232.197 2021-05-07 17:57:42 prot-na_6500.pdb 237.1 2021-05-07 17:58:25 prot-na_6600.pdb 116.504 2021-05-07 17:59:09 prot-na_6700.pdb 247.35 2021-05-07 17:59:52 prot-na_6800.pdb 214.209 2021-05-07 18:00:37 prot-na_6900.pdb -17.289 2021-05-07 18:01:24 prot-na_7000.pdb 155.747 2021-05-07 18:02:09 prot-na_7100.pdb 210.73 2021-05-07 18:02:53 prot-na_7200.pdb 233.842 2021-05-07 18:03:38 prot-na_7300.pdb 127.458 2021-05-07 18:04:22 prot-na_7400.pdb 164.232 2021-05-07 18:05:05 prot-na_7500.pdb -18.746 2021-05-07 18:05:47 prot-na_7600.pdb 47.882 2021-05-07 18:06:33 prot-na_7700.pdb 92.229 2021-05-07 18:07:19 prot-na_7800.pdb 106.42 2021-05-07 18:08:04 prot-na_7900.pdb 400.646 2021-05-07 18:08:46 prot-na_8000.pdb 19.959 2021-05-07 18:09:30 prot-na_8100.pdb 296.536 2021-05-07 18:10:16 prot-na_8200.pdb 14.675 2021-05-07 18:10:59 prot-na_8300.pdb 205.41 2021-05-07 18:11:43 prot-na_8400.pdb -12.484 2021-05-07 18:12:28 prot-na_8500.pdb 278.092 2021-05-07 18:13:14 prot-na_8600.pdb 219.814 2021-05-07 18:13:57 prot-na_8700.pdb 223.613 2021-05-07 18:14:43 prot-na_8800.pdb 59.748 2021-05-07 18:15:28 prot-na_8900.pdb 46.748 2021-05-07 18:16:10 prot-na_9000.pdb 245.367 2021-05-07 18:16:55 prot-na_9100.pdb 138.152 2021-05-07 18:17:41 prot-na_9200.pdb 93.126 2021-05-07 18:18:24 prot-na_9300.pdb 312.214 2021-05-07 18:19:08 prot-na_9400.pdb 254.506 2021-05-07 18:19:54 prot-na_9500.pdb -45.904 2021-05-07 18:20:39 prot-na_9600.pdb 105.723 2021-05-07 18:21:23 prot-na_9700.pdb 207.287 2021-05-07 18:22:06 prot-na_9800.pdb 114.611 2021-05-07 18:22:51 prot-na_9900.pdb 94.507 2021-05-07 18:23:36 prot-na_10000.pdb 231.07 2021-05-07 18:24:19 prot-na_10100.pdb 300.424 2021-05-07 18:25:05 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/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_18500.pdb 1.19037510434 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_18600.pdb 0.695462094293 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_18700.pdb -1.92755856504 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_18800.pdb -0.0830414043143 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_18900.pdb -1.38176816903 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19000.pdb 0.664713583745 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19100.pdb 0.0464880936254 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19200.pdb -0.71607399456 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19300.pdb -1.36206938728 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19400.pdb 0.811681019474 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19500.pdb -1.08406983017 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19600.pdb 1.26184825769 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19700.pdb 0.404350376935 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19800.pdb -0.301187717242 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19900.pdb -2.57557252681 2021-05-07 22:51:24 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_20000.pdb -1.95550688105 2021-05-07 22:51:24 [..]92565566) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19994.pdb', -2.0592930859308995) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19995.pdb', -0.6028547219713735) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19996.pdb', 0.3485061989814665) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19997.pdb', -1.070897112454474) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19998.pdb', -1.0926815699866566) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19999.pdb', -1.5702179908641483) ('/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_20000.pdb', -1.955506881053699) 27407.68user 1309.81system 8:04:06elapsed 98%CPU (0avgtext+0avgdata 231632maxresident)k 13748472inputs+12166192outputs (28major+194035630minor)pagefaults 0swaps 2021-05-07 22:51:25 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2021-05-07 22:51:25 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2021-05-07 22:51:25 100 best scored structures 2021-05-07 22:51:25 1 prot-na_28.pdb -6.10149750332 2021-05-07 22:51:25 2 prot-na_79.pdb -6.03200198556 2021-05-07 22:51:25 3 prot-na_12673.pdb -5.94294884201 2021-05-07 22:51:25 4 prot-na_1642.pdb -5.80635978492 2021-05-07 22:51:25 5 prot-na_3525.pdb -5.50048797989 2021-05-07 22:51:25 6 prot-na_16322.pdb -5.4336608324 2021-05-07 22:51:25 7 prot-na_1428.pdb -5.41918693866 2021-05-07 22:51:25 8 prot-na_5796.pdb -5.37727416687 2021-05-07 22:51:25 9 prot-na_598.pdb -5.36075051526 2021-05-07 22:51:25 10 prot-na_1851.pdb -5.26330402 2021-05-07 22:51:25 11 prot-na_1392.pdb -5.22898006675 2021-05-07 22:51:25 12 prot-na_530.pdb -5.19359448594 2021-05-07 22:51:25 13 prot-na_771.pdb -5.19296982186 2021-05-07 22:51:25 14 prot-na_16249.pdb -5.12918970989 2021-05-07 22:51:25 15 prot-na_4981.pdb -5.08573856112 2021-05-07 22:51:25 16 prot-na_19467.pdb -5.06286974805 2021-05-07 22:51:25 17 prot-na_3558.pdb -5.04752967096 2021-05-07 22:51:25 18 prot-na_10267.pdb -5.03824682508 2021-05-07 22:51:25 19 prot-na_12746.pdb -5.02462875538 2021-05-07 22:51:25 20 prot-na_10926.pdb -5.01259562064 2021-05-07 22:51:25 21 prot-na_18105.pdb -5.00610853612 2021-05-07 22:51:25 22 prot-na_1900.pdb -4.99959535222 2021-05-07 22:51:25 23 prot-na_15940.pdb -4.98300428191 2021-05-07 22:51:25 24 prot-na_4331.pdb -4.98129566405 2021-05-07 22:51:25 25 prot-na_1123.pdb -4.9767035629 2021-05-07 22:51:25 26 prot-na_2051.pdb -4.9634011235 2021-05-07 22:51:25 27 prot-na_2156.pdb -4.96022215253 2021-05-07 22:51:25 28 prot-na_7605.pdb -4.94879198709 2021-05-07 22:51:25 29 prot-na_11965.pdb -4.94610842492 2021-05-07 22:51:25 30 prot-na_19783.pdb -4.94601402842 2021-05-07 22:51:25 31 prot-na_19037.pdb -4.94208983506 2021-05-07 22:51:25 32 prot-na_407.pdb -4.93835597185 2021-05-07 22:51:25 33 prot-na_605.pdb -4.93667306799 2021-05-07 22:51:25 34 prot-na_659.pdb -4.9181254698 2021-05-07 22:51:25 35 prot-na_9189.pdb -4.84569853384 2021-05-07 22:51:25 36 prot-na_18012.pdb -4.8452080883 2021-05-07 22:51:25 37 prot-na_11277.pdb -4.84220328244 2021-05-07 22:51:25 38 prot-na_3147.pdb -4.83106480339 2021-05-07 22:51:25 39 prot-na_9304.pdb -4.82236555809 2021-05-07 22:51:25 40 prot-na_6367.pdb -4.81365763065 2021-05-07 22:51:25 41 prot-na_10373.pdb -4.7920055014 2021-05-07 22:51:25 42 prot-na_2380.pdb -4.77115562041 2021-05-07 22:51:25 43 prot-na_2634.pdb -4.76061272556 2021-05-07 22:51:25 44 prot-na_9247.pdb -4.74158288788 2021-05-07 22:51:25 45 prot-na_17278.pdb -4.717782179 2021-05-07 22:51:25 46 prot-na_18752.pdb -4.71310227662 2021-05-07 22:51:25 47 prot-na_1384.pdb -4.71028081663 2021-05-07 22:51:25 48 prot-na_512.pdb -4.70982868564 2021-05-07 22:51:25 49 prot-na_12914.pdb -4.6927629301 2021-05-07 22:51:25 50 prot-na_15201.pdb -4.69152137154 2021-05-07 22:51:25 51 prot-na_1452.pdb -4.68976413991 2021-05-07 22:51:25 52 prot-na_11135.pdb -4.686926476 2021-05-07 22:51:25 53 prot-na_8544.pdb -4.67325422858 2021-05-07 22:51:25 54 prot-na_8082.pdb -4.65817456226 2021-05-07 22:51:25 55 prot-na_433.pdb -4.65323452574 2021-05-07 22:51:25 56 prot-na_2541.pdb -4.64607545218 2021-05-07 22:51:25 57 prot-na_7487.pdb -4.64492079684 2021-05-07 22:51:25 58 prot-na_4099.pdb -4.63771415188 2021-05-07 22:51:25 59 prot-na_16433.pdb -4.63379904774 2021-05-07 22:51:25 60 prot-na_8817.pdb -4.63261867657 2021-05-07 22:51:25 61 prot-na_8922.pdb -4.63245583866 2021-05-07 22:51:25 62 prot-na_2074.pdb -4.62281226898 2021-05-07 22:51:25 63 prot-na_15275.pdb -4.61420246261 2021-05-07 22:51:25 64 prot-na_8010.pdb -4.61341189753 2021-05-07 22:51:25 65 prot-na_10520.pdb -4.60676972697 2021-05-07 22:51:25 66 prot-na_1537.pdb -4.60632976465 2021-05-07 22:51:25 67 prot-na_12445.pdb -4.58251287292 2021-05-07 22:51:25 68 prot-na_5392.pdb -4.58152114283 2021-05-07 22:51:25 69 prot-na_1155.pdb -4.58072253085 2021-05-07 22:51:25 70 prot-na_10253.pdb -4.57941562148 2021-05-07 22:51:25 71 prot-na_5043.pdb -4.57923371839 2021-05-07 22:51:25 72 prot-na_14586.pdb -4.55640685558 2021-05-07 22:51:25 73 prot-na_13602.pdb -4.55541883158 2021-05-07 22:51:25 74 prot-na_52.pdb -4.53826680996 2021-05-07 22:51:25 75 prot-na_19668.pdb -4.5266531301 2021-05-07 22:51:25 76 prot-na_16568.pdb -4.52541669567 2021-05-07 22:51:25 77 prot-na_19449.pdb -4.52161195002 2021-05-07 22:51:25 78 prot-na_11263.pdb -4.5116176956 2021-05-07 22:51:25 79 prot-na_15971.pdb -4.50954034505 2021-05-07 22:51:25 80 prot-na_5766.pdb -4.50917587296 2021-05-07 22:51:25 81 prot-na_1459.pdb -4.5044614367 2021-05-07 22:51:25 82 prot-na_11569.pdb -4.49865060509 2021-05-07 22:51:25 83 prot-na_878.pdb -4.48969285034 2021-05-07 22:51:25 84 prot-na_8760.pdb -4.48530760056 2021-05-07 22:51:25 85 prot-na_8657.pdb -4.48428481972 2021-05-07 22:51:25 86 prot-na_5959.pdb -4.46156117402 2021-05-07 22:51:25 87 prot-na_4899.pdb -4.46149141761 2021-05-07 22:51:25 88 prot-na_8108.pdb -4.45485869562 2021-05-07 22:51:25 89 prot-na_1376.pdb -4.45378114026 2021-05-07 22:51:25 90 prot-na_10767.pdb -4.45247441253 2021-05-07 22:51:25 91 prot-na_7574.pdb -4.45144685283 2021-05-07 22:51:25 92 prot-na_14734.pdb -4.44061841642 2021-05-07 22:51:25 93 prot-na_4752.pdb -4.4304302362 2021-05-07 22:51:25 94 prot-na_1965.pdb -4.42803880558 2021-05-07 22:51:25 95 prot-na_9538.pdb -4.42544936823 2021-05-07 22:51:25 96 prot-na_619.pdb -4.42483322093 2021-05-07 22:51:25 97 prot-na_6707.pdb -4.42472069407 2021-05-07 22:51:25 98 prot-na_17382.pdb -4.42398996182 2021-05-07 22:51:25 99 prot-na_2465.pdb -4.42084432576 2021-05-07 22:51:25 100 prot-na_3469.pdb -4.40656849082 2021-05-07 22:51:25 Chains: C 2021-05-07 22:51:53 100 best scored structures 2021-05-07 22:51:53 GRAMM analysis selected for further analysis: prot-na_15 2021-05-07 22:51:53 Cluster #1 with 9 structures 2021-05-07 22:51:53 1 prot-na_5796.pdb -5.37727416687 2021-05-07 22:51:53 2 prot-na_16249.pdb -5.12918970989 2021-05-07 22:51:53 3 prot-na_12746.pdb -5.02462875538 2021-05-07 22:51:53 4 prot-na_605.pdb -4.93667306799 2021-05-07 22:51:53 5 prot-na_6367.pdb -4.81365763065 2021-05-07 22:51:53 6 prot-na_2634.pdb -4.76061272556 2021-05-07 22:51:53 7 prot-na_8082.pdb -4.65817456226 2021-05-07 22:51:53 8 prot-na_2074.pdb -4.62281226898 2021-05-07 22:51:53 9 prot-na_5766.pdb -4.50917587296 2021-05-07 22:51:53 Cluster #2 with 7 structures 2021-05-07 22:51:53 1 prot-na_19467.pdb -5.06286974805 2021-05-07 22:51:53 2 prot-na_2051.pdb -4.9634011235 2021-05-07 22:51:53 3 prot-na_7605.pdb -4.94879198709 2021-05-07 22:51:53 4 prot-na_9189.pdb -4.84569853384 2021-05-07 22:51:53 5 prot-na_512.pdb -4.70982868564 2021-05-07 22:51:53 6 prot-na_1452.pdb -4.68976413991 2021-05-07 22:51:53 7 prot-na_5392.pdb -4.58152114283 2021-05-07 22:51:53 Cluster #3 with 5 structures 2021-05-07 22:51:53 1 prot-na_3525.pdb -5.50048797989 2021-05-07 22:51:53 2 prot-na_530.pdb -5.19359448594 2021-05-07 22:51:53 3 prot-na_4331.pdb -4.98129566405 2021-05-07 22:51:53 4 prot-na_19037.pdb -4.94208983506 2021-05-07 22:51:53 5 prot-na_9538.pdb -4.42544936823 2021-05-07 22:51:53 Cluster #4 with 5 structures 2021-05-07 22:51:53 1 prot-na_10267.pdb -5.03824682508 2021-05-07 22:51:53 2 prot-na_407.pdb -4.93835597185 2021-05-07 22:51:53 3 prot-na_18012.pdb -4.8452080883 2021-05-07 22:51:53 4 prot-na_4899.pdb -4.46149141761 2021-05-07 22:51:53 5 prot-na_17382.pdb -4.42398996182 2021-05-07 22:51:53 Sent to refinement: clusters_found|prot-na_5796.pdb|prot-na_19467.pdb|prot-na_3525.pdb 2021-05-07 22:51:53 Sent to refinement: clusters_found|prot-na_5796.pdb|prot-na_19467.pdb|prot-na_3525.pdb 2021-05-07 22:51:53 DARS clustering end 2021-05-07 22:51:53 MC (refinement) init 2021-05-07 22:51:53 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/ 2021-05-07 22:51:53 Refinement of #1 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_5796.pdb 2021-05-07 22:51:53 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_5796/prot-na_5796.pdb 2021-05-07 22:54:44 Refinement of #2 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_19467.pdb 2021-05-07 22:54:44 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_19467/prot-na_19467.pdb 2021-05-07 22:57:35 Refinement of #3 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_3525.pdb 2021-05-07 22:57:35 python /home/rpdock/mc/MC_DNA.py -s 295 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_3525/prot-na_3525.pdb 2021-05-07 23:00:28 start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//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 T -348286.01 -714326.50 -193959.51 560000.00 T= 14950.1525424 K progress 0.338983050847 2 R -278323.36 -700533.40 -177789.96 600000.00 T= 14800.6101695 K progress 0.677966101695 3 R -252318.12 -676391.83 -175926.29 600000.00 T= 14601.220339 K progress 1.01694915254 4 R -291668.53 -741597.22 -190071.31 640000.00 T= 14501.5254237 K progress 1.35593220339 5 R -175117.10 -707248.25 -187868.86 720000.00 T= 14252.2881356 K progress 1.69491525424 6 T -124791.63 -693695.22 -191096.42 760000.00 T= 14202.440678 K progress 2.03389830508 7 R -200966.43 -709185.00 -171781.43 680000.00 T= 14152.5932203 K progress 2.37288135593 8 T -129720.41 -751775.70 -217944.70 840000.00 T= 14003.0508475 K progress 2.71186440678 9 T -185766.63 -722352.45 -223414.19 760000.00 T= 13853.5084746 K progress 3.05084745763 10 R -156734.92 -695244.57 -221490.35 760000.00 T= 13703.9661017 K progress 3.38983050847 11 T -169209.47 -683065.16 -206144.31 720000.00 T= 13654.1186441 K progress 3.72881355932 12 R -161168.59 -676475.70 -204692.89 720000.00 T= 13554.4237288 K progress 4.06779661017 13 R -166484.76 -680326.12 -206158.64 720000.00 T= 13504.5762712 K progress 4.40677966102 14 R -302709.96 -637342.82 -185367.15 520000.00 T= 13454.7288136 K progress 4.74576271186 15 R -302470.12 -690203.60 -212266.52 600000.00 T= 13404.8813559 K progress 5.08474576271 16 R -316051.31 -697513.37 -218537.94 600000.00 T= 13355.0338983 K progress 5.42372881356 17 R -326747.48 -704984.93 -221762.55 600000.00 T= 13255.3389831 K progress 5.76271186441 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15.2542372881 46 R -540964.10 -608423.39 -172540.72 240000.00 T= 8868.76271186 K progress 15.593220339 47 R -536598.83 -606605.33 -169993.50 240000.00 T= 6874.86440678 K progress 15.9322033898 48 T -501621.85 -583201.58 -158420.26 240000.00 T= 6326.54237288 K progress 16.2711864407 49 R -494064.58 -601011.99 -173052.60 280000.00 T= 6276.69491525 K progress 16.6101694915 50 T -440574.27 -635704.47 -164869.81 360000.00 T= 6127.15254237 K progress 16.9491525424 51 R -448701.83 -650171.43 -158530.40 360000.00 T= 5927.76271186 K progress 17.2881355932 52 T -461396.32 -620696.06 -160700.25 320000.00 T= 5778.22033898 K progress 17.6271186441 53 R -443430.40 -602696.49 -160733.90 320000.00 T= 5678.52542373 K progress 17.9661016949 54 R -427815.33 -591602.89 -156212.44 320000.00 T= 5528.98305085 K progress 18.3050847458 55 T -411256.98 -600598.69 -170658.29 360000.00 T= 5479.13559322 K progress 18.6440677966 56 T -405317.16 -603132.95 -202184.21 400000.00 T= 5429.28813559 K progress 18.9830508475 57 R -462315.53 -570162.34 -172153.19 280000.00 T= 5379.44067797 K progress 19.3220338983 58 T -491074.33 -585003.49 -186070.84 280000.00 T= 5130.20338983 K progress 19.6610169492 59 R -526670.16 -588280.24 -178389.92 240000.00 T= 4581.88135593 K progress 20.0 60 R -524435.13 -587687.88 -176747.24 240000.00 T= 4332.6440678 K progress 20.3389830508 61 R -546266.87 -598971.20 -187295.67 240000.00 T= 4183.10169492 K progress 20.6779661017 62 R -511696.90 -574973.63 -176723.27 240000.00 T= 3983.71186441 K progress 21.0169491525 63 R -540952.84 -589590.75 -191362.09 240000.00 T= 3684.62711864 K progress 21.3559322034 64 T -503052.64 -568527.71 -174524.94 240000.00 T= 3634.77966102 K progress 21.6949152542 65 R -497084.75 -566281.77 -170802.98 240000.00 T= 3485.23728814 K progress 22.0338983051 66 R -473248.56 -576130.07 -177118.49 280000.00 T= 3236.0 K progress 22.3728813559 67 R -538332.14 -596032.40 -182299.74 240000.00 T= 3186.15254237 K progress 22.7118644068 68 R -529112.12 -586802.83 -182309.30 240000.00 T= 2338.74576271 K progress 23.0508474576 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/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//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 -230989.50 -696204.91 -214784.59 680000.00 T= 15000.0 K progress 0.338983050847 2 R -264940.25 -645442.92 -219497.33 600000.00 T= 14900.3050847 K progress 0.677966101695 3 R -129395.37 -656438.75 -232956.62 760000.00 T= 14800.6101695 K progress 1.01694915254 4 T -98993.88 -592457.80 -186536.08 680000.00 T= 14750.7627119 K progress 1.35593220339 5 R -151814.99 -602442.12 -189372.87 640000.00 T= 14501.5254237 K progress 1.69491525424 6 T -96544.53 -739858.71 -236685.83 880000.00 T= 14451.6779661 K progress 2.03389830508 7 R -31217.46 -722695.36 -228522.10 920000.00 T= 14351.9830508 K progress 2.37288135593 8 T -51726.93 -552543.99 -179182.94 680000.00 T= 14102.7457627 K progress 2.71186440678 9 R -273305.63 -565445.25 -187860.39 480000.00 T= 14052.8983051 K progress 3.05084745763 10 R -380121.18 -621510.36 -198610.82 440000.00 T= 13953.2033898 K progress 3.38983050847 11 T -402974.86 -673201.07 -209773.79 480000.00 T= 13803.6610169 K progress 3.72881355932 12 R -384600.08 -662205.74 -202394.34 480000.00 T= 13703.9661017 K progress 4.06779661017 13 T -528102.16 -619281.75 -188820.41 280000.00 T= 13654.1186441 K progress 4.40677966102 14 T -502747.68 -595001.06 -187746.62 280000.00 T= 13554.4237288 K progress 4.74576271186 15 T -527815.90 -665568.65 -182247.24 320000.00 T= 13454.7288136 K progress 5.08474576271 16 T -502901.20 -629531.61 -193369.58 320000.00 T= 13404.8813559 K progress 5.42372881356 17 R -494297.60 -628626.05 -185671.55 320000.00 T= 13355.0338983 K progress 5.76271186441 18 R -685065.45 -706664.26 -218401.19 240000.00 T= 13255.3389831 K progress 6.10169491525 19 R -671009.91 -699764.89 -211245.02 240000.00 T= 13055.9491525 K progress 6.4406779661 20 T -464674.12 -514424.87 -150249.25 200000.00 T= 13006.1016949 K progress 6.77966101695 21 T -446274.16 -553846.52 -172427.64 280000.00 T= 12956.2542373 K progress 7.1186440678 22 R -381306.65 -505491.16 -155815.50 280000.00 T= 12806.7118644 K progress 7.45762711864 23 R -385692.13 -532411.54 -173280.59 320000.00 T= 12756.8644068 K progress 7.79661016949 24 T -544672.04 -595889.84 -188782.21 240000.00 T= 12707.0169492 K progress 8.13559322034 25 R -463866.90 -533161.40 -170705.51 240000.00 T= 12108.8474576 K progress 8.47457627119 26 T -276703.92 -510629.25 -166074.67 400000.00 T= 11859.6101695 K progress 8.81355932203 27 R -447406.10 -518509.03 -168897.07 240000.00 T= 11809.7627119 K progress 9.15254237288 28 T -575877.53 -528625.61 -167251.92 120000.00 T= 11710.0677966 K progress 9.49152542373 29 R -621036.34 -544792.47 -196243.87 120000.00 T= 11660.220339 K progress 9.83050847458 30 T -519867.33 -483270.61 -156596.71 120000.00 T= 11610.3728814 K progress 10.1694915254 31 T -461194.38 -434877.84 -146316.53 120000.00 T= 11510.6779661 K progress 10.5084745763 32 T -319806.04 -429129.63 -130676.42 240000.00 T= 11460.8305085 K progress 10.8474576271 33 T -326427.64 -346195.81 -100231.83 120000.00 T= 11410.9830508 K progress 11.186440678 34 T -326363.31 -332712.36 -113650.95 120000.00 T= 11361.1355932 K progress 11.5254237288 35 R -322626.91 -326223.70 -116403.21 120000.00 T= 11261.440678 K progress 11.8644067797 36 T -314844.88 -353189.80 -121655.08 160000.00 T= 11161.7457627 K progress 12.2033898305 37 T -398978.94 -393655.31 -125323.64 120000.00 T= 11012.2033898 K progress 12.5423728814 38 R -466105.59 -401972.77 -144132.82 80000.00 T= 10962.3559322 K progress 12.8813559322 39 T -396038.72 -331471.40 -104567.32 40000.00 T= 10912.5084746 K progress 13.2203389831 40 R -420382.95 -341880.66 -118502.29 40000.00 T= 10513.7288136 K progress 13.5593220339 41 R -400282.65 -335922.38 -104360.27 40000.00 T= 10463.8813559 K progress 13.8983050847 42 R -405153.56 -332153.42 -113000.14 40000.00 T= 10264.4915254 K progress 14.2372881356 43 R -413109.95 -337763.87 -115346.07 40000.00 T= 10214.6440678 K progress 14.5762711864 44 R -450318.17 -365107.66 -125210.51 40000.00 T= 10015.2542373 K progress 14.9152542373 45 R -450035.88 -365038.71 -124997.17 40000.00 T= 9267.54237288 K progress 15.2542372881 46 R -431296.45 -351177.79 -120118.66 40000.00 T= 9167.84745763 K progress 15.593220339 47 T -363431.23 -337126.00 -106305.23 80000.00 T= 9018.30508475 K progress 15.9322033898 48 R -367060.97 -340985.65 -106075.32 80000.00 T= 8968.45762712 K progress 16.2711864407 49 R -310153.38 -295106.48 -95046.90 80000.00 T= 8719.22033898 K progress 16.6101694915 50 R -364908.72 -306485.26 -98423.46 40000.00 T= 8619.52542373 K progress 16.9491525424 51 R -379557.09 -321389.16 -98167.93 40000.00 T= 8569.6779661 K progress 17.2881355932 52 R -243342.39 -332210.99 -111131.40 200000.00 T= 8469.98305085 K progress 17.6271186441 53 T -309702.90 -284910.67 -104792.22 80000.00 T= 8420.13559322 K progress 17.9661016949 54 T -303656.71 -286836.24 -96820.47 80000.00 T= 8220.74576271 K progress 18.3050847458 55 R -285126.78 -296131.79 -108994.99 120000.00 T= 8170.89830508 K progress 18.6440677966 56 R -263884.53 -323500.51 -100384.02 160000.00 T= 8121.05084746 K progress 18.9830508475 57 R -259602.76 -320802.56 -98800.19 160000.00 T= 8021.3559322 K progress 19.3220338983 58 T -257376.65 -276673.58 -100703.07 120000.00 T= 7971.50847458 K progress 19.6610169492 59 R -261002.73 -283539.29 -97463.44 120000.00 T= 7622.57627119 K progress 20.0 60 R -253971.89 -244336.16 -89635.73 80000.00 T= 7423.18644068 K progress 20.3389830508 61 R -211155.59 -240633.18 -90522.41 120000.00 T= 7373.33898305 K progress 20.6779661017 62 T -256666.51 -274012.54 -102653.97 120000.00 T= 7273.6440678 K progress 21.0169491525 63 T -225498.16 -214956.35 -90541.81 80000.00 T= 7173.94915254 K progress 21.3559322034 64 R -193187.68 -191431.61 -81756.07 80000.00 T= 7124.10169492 K progress 21.6949152542 65 R -278708.88 -198374.37 -80334.51 0.00 T= 7074.25423729 K progress 22.0338983051 66 R -269309.67 -191515.15 -77794.52 0.00 T= 7024.40677966 K progress 22.3728813559 67 R -239299.91 -206390.42 -72909.49 40000.00 T= 6974.55932203 K progress 22.7118644068 68 R -232781.92 -201576.93 -71204.99 40000.00 T= 6874.86440678 K progress 23.0508474576 69 T -305933.27 -255578.27 -90355.00 40000.00 T= 6825.01694915 K progress 23.3898305085 70 T -277315.37 -271228.97 -86086.40 80000.00 T= 6775.16949153 K progress 23.7288135593 71 T -423599.71 -347176.91 -116422.80 40000.00 T= 6725.3220339 K progress 24.0677966102 72 T -519570.55 -437126.81 -162443.75 80000.00 T= 6625.62711864 K progress 24.406779661 73 T -599095.03 -477800.87 -161294.16 40000.00 T= 6525.93220339 K progress 24.7457627119 74 R -524484.54 -474824.90 -169659.64 120000.00 T= 6476.08474576 K progress 25.0847457627 75 R -558354.98 -466505.62 -171849.36 80000.00 T= 6426.23728814 K progress 25.4237288136 76 T -434295.29 -450463.82 -143831.47 160000.00 T= 6376.38983051 K progress 25.7627118644 77 R -504317.12 -463358.78 -160958.34 120000.00 T= 6326.54237288 K progress 26.1016949153 78 T -455540.75 -436263.15 -139277.61 120000.00 T= 6276.69491525 K progress 26.4406779661 79 R -467152.53 -447004.04 -140148.49 120000.00 T= 6226.84745763 K progress 26.7796610169 80 T -466186.60 -537300.67 -168885.93 240000.00 T= 6177.0 K progress 27.1186440678 81 R -458769.69 -533163.49 -165606.20 240000.00 T= 6077.30508475 K progress 27.4576271186 82 R -443040.95 -553907.68 -169133.27 280000.00 T= 5977.61016949 K progress 27.7966101695 83 T -426861.47 -618341.18 -168520.29 360000.00 T= 5778.22033898 K progress 28.1355932203 84 R -383404.89 -616050.62 -167354.26 400000.00 T= 5728.37288136 K progress 28.4745762712 85 R -483125.03 -662114.04 -181010.99 360000.00 T= 5379.44067797 K progress 28.813559322 86 T -477967.42 -655863.23 -182104.18 360000.00 T= 5130.20338983 K progress 29.1525423729 87 R -530974.52 -693969.58 -197004.94 360000.00 T= 5080.3559322 K progress 29.4915254237 88 R -500579.01 -672811.97 -187767.04 360000.00 T= 5030.50847458 K progress 29.8305084746 89 R -625567.62 -643624.18 -181943.44 200000.00 T= 4980.66101695 K progress 30.1694915254 90 R -625961.17 -643410.25 -182550.92 200000.00 T= 4880.96610169 K progress 30.5084745763 91 R -711201.53 -679841.74 -191359.78 160000.00 T= 4731.42372881 K progress 30.8474576271 92 T -606944.73 -575604.48 -191340.25 160000.00 T= 4631.72881356 K progress 31.186440678 93 T -685591.72 -613258.15 -192333.57 120000.00 T= 4432.33898305 K progress 31.5254237288 94 R -684281.06 -609282.65 -194998.41 120000.00 T= 4183.10169492 K progress 31.8644067797 95 T -631652.77 -565940.28 -185712.49 120000.00 T= 3983.71186441 K progress 32.2033898305 96 R -633654.27 -567285.86 -186368.41 120000.00 T= 3784.3220339 K progress 32.5423728814 97 T -614127.87 -525861.85 -168266.02 80000.00 T= 3734.47457627 K progress 32.8813559322 98 R -609790.76 -522993.72 -166797.04 80000.00 T= 3584.93220339 K progress 33.2203389831 99 R -613727.20 -525461.19 -168266.02 80000.00 T= 3086.45762712 K progress 33.5593220339 100 R -626912.43 -536716.52 -170195.91 80000.00 T= 2787.37288136 K progress 33.8983050847 101 R -620682.96 -531206.31 -169476.65 80000.00 T= 2687.6779661 K progress 34.2372881356 102 R -612740.17 -527715.17 -165025.00 80000.00 T= 2388.59322034 K progress 34.5762711864 103 R -609247.56 -520203.40 -169044.16 80000.00 T= 2288.89830508 K progress 34.9152542373 104 T -683623.32 -592702.95 -170920.37 80000.00 T= 2139.3559322 K progress 35.2542372881 105 T -709035.30 -637540.02 -191495.27 120000.00 T= 1740.57627119 K progress 35.593220339 106 R -768659.17 -655222.60 -193436.57 80000.00 T= 544.237288136 K progress 35.9322033898 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Fri May 7 22:51:53 2021 ['prot-na_5796.pdb', 'prot-na_19467.pdb', 'prot-na_3525.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_5796.pdb dir: /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/ file: prot-na_5796.pdb find `pwd` -iname prot-na_5796.pdb copy /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_5796.pdb to /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_5796/prot-na_5796.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_19467.pdb dir: /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/ file: prot-na_19467.pdb find `pwd` -iname prot-na_19467.pdb copy /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_19467.pdb to /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_19467/prot-na_19467.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_3525.pdb dir: /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/ file: prot-na_3525.pdb find `pwd` -iname prot-na_3525.pdb copy /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/prot-na_3525.pdb to /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//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/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_3525/prot-na_3525.pdb run_mc::OK! = stderr empty 2021-05-07 23:00:28 npdock::MC (refinement) end 2021-05-07 23:00:28 npdock::OK 2021-05-07 23:00:28 Set finished status of 74938e81-6d39-4a9b-8512-1d4d330749e5