NPDock


Results for job: demo (demo)

Refined structures - best scored decoys from three biggest clusters after the refinement. It is worth to analyze these structures because it is a big probability that one of these structures can be near to native. If all structures are similar, the probability that we found the native structure is very high. If the clustering procedure did not find any cluster with at least five structures, the best scored structure is subjected to the refinement process. In this case the result is very uncertain and we propose to repeat the docking experiment with changed clustering parameters: increase the number of clustered structures to for example 200 and choose higher RMSD cutoff value, but not higher than 10 A.

Refined structures:

Top structures taken to clustering can be found here.

Results for clustering can be found here.

The raw output files for each step of the pipeline can be found here.

Outputs for each step of the docking process are available.

#1 prot-na_5796

The structure from the biggest cluster after the refinement process.

Structure prot-na_5796 after refinement with MC. Clash score: 0.0 Plot:

Plot shows how the score changes during the simulation. Based on this plot it is possible to find and analyze structures with the smallest energies in the trajectory file.

MC score vs steps of simulation (refinement of prot-na_5796 with MC).


Created May 2, 2021, 6:43 p.m. | Finished April 1, 2021, 11 p.m.

Log [in reverse order]:

Click `Show the full log` to see the information about every step that was executed during the docking process.

[Job]
proteinchainids = *
nachainids = *
protinterface = *
nainterface = *
nrresiintercontact = 1
nrclu = 100
cutoff = 5
isrna = 0
grammnrdecoys = 20000
nrstepssim = 295
temstart = 15000
temend = 295
lowenergystrucsaved = False
lowenergystrucsavedevery = 0

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 -330404.925121
2021-05-07 16:38:14 prot-na_15700.pdb -675468.44022
2021-05-07 16:38:56 prot-na_15800.pdb -358551.963323
2021-05-07 16:39:36 prot-na_15900.pdb -539909.000559
2021-05-07 16:40:17 prot-na_16000.pdb -506781.463176
2021-05-07 16:41:03 prot-na_16100.pdb -500542.767078
2021-05-07 16:41:48 prot-na_16200.pdb -562349.686107
2021-05-07 16:42:31 prot-na_16300.pdb -704250.898757
2021-05-07 16:43:14 prot-na_16400.pdb -874300.424156
2021-05-07 16:43:56 prot-na_16500.pdb -515802.555896
2021-05-07 16:44:38 prot-na_16600.pdb -568286.152428
2021-05-07 16:45:20 prot-na_16700.pdb -498143.713049
2021-05-07 16:46:02 prot-na_16800.pdb -378815.474862
2021-05-07 16:46:44 prot-na_16900.pdb -657000.996839
2021-05-07 16:47:27 prot-na_17000.pdb -399158.989822
2021-05-07 16:48:08 prot-na_17100.pdb -438839.498642
2021-05-07 16:48:51 prot-na_17200.pdb -272580.795897
2021-05-07 16:49:35 prot-na_17300.pdb -411276.952196
2021-05-07 16:50:21 prot-na_17400.pdb -302497.055118
2021-05-07 16:51:05 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 prot-na_10200.pdb 162.574
2021-05-07 18:25:49 prot-na_10300.pdb 184.635
2021-05-07 18:26:33 prot-na_10400.pdb 70.63
2021-05-07 18:27:18 prot-na_10500.pdb 176.147
2021-05-07 18:28:03 prot-na_10600.pdb 205.601
2021-05-07 18:28:45 prot-na_10700.pdb 23.911
2021-05-07 18:29:29 prot-na_10800.pdb 196.929
2021-05-07 18:30:13 prot-na_10900.pdb 135.055
2021-05-07 18:30:58 prot-na_11000.pdb 125.967
2021-05-07 18:31:41 prot-na_11100.pdb 134.146
2021-05-07 18:32:25 prot-na_11200.pdb 327.1
2021-05-07 18:33:09 prot-na_11300.pdb 110.191
2021-05-07 18:33:54 prot-na_11400.pdb 171.974
2021-05-07 18:34:40 prot-na_11500.pdb 28.127
2021-05-07 18:35:26 prot-na_11600.pdb 351.291
2021-05-07 18:36:10 prot-na_11700.pdb 349.887
2021-05-07 18:36:54 prot-na_11800.pdb 289.503
2021-05-07 18:37:36 prot-na_11900.pdb 146.756
2021-05-07 18:38:21 prot-na_12000.pdb 331.755
2021-05-07 18:39:07 prot-na_12100.pdb 194.069
2021-05-07 18:39:51 prot-na_12200.pdb 262.8
2021-05-07 18:40:35 prot-na_12300.pdb 215.53
2021-05-07 18:41:20 prot-na_12400.pdb 226.538
2021-05-07 18:42:06 prot-na_12500.pdb 165.526
2021-05-07 18:42:51 prot-na_12600.pdb 154.707
2021-05-07 18:43:35 prot-na_12700.pdb 78.403
2021-05-07 18:44:20 prot-na_12800.pdb 187.437
2021-05-07 18:45:05 prot-na_12900.pdb 296.836
2021-05-07 18:45:52 prot-na_13000.pdb 265.23
2021-05-07 18:46:36 prot-na_13100.pdb 174.247
2021-05-07 18:47:21 prot-na_13200.pdb 132.454
2021-05-07 18:48:05 prot-na_13300.pdb -77.649
2021-05-07 18:48:51 prot-na_13400.pdb 183.253
2021-05-07 18:49:37 prot-na_13500.pdb 237.519
2021-05-07 18:50:21 prot-na_13600.pdb 294.289
2021-05-07 18:51:06 prot-na_13700.pdb 73.278
2021-05-07 18:51:50 prot-na_13800.pdb 83.857
2021-05-07 18:52:33 prot-na_13900.pdb 56.388
2021-05-07 18:53:19 prot-na_14000.pdb 161.346
2021-05-07 18:54:05 prot-na_14100.pdb 102.341
2021-05-07 18:54:51 prot-na_14200.pdb 302.176
2021-05-07 18:55:38 prot-na_14300.pdb 266.357
2021-05-07 18:56:25 prot-na_14400.pdb 143.052
2021-05-07 18:57:06 prot-na_14500.pdb 277.343
2021-05-07 18:57:52 prot-na_14600.pdb 199.224
2021-05-07 18:58:34 prot-na_14700.pdb 129.843
2021-05-07 18:59:19 prot-na_14800.pdb 185.801
2021-05-07 19:00:05 prot-na_14900.pdb 139.584
2021-05-07 19:00:54 prot-na_15000.pdb -58.527
2021-05-07 19:01:41 prot-na_15100.pdb 247.494
2021-05-07 19:02:26 prot-na_15200.pdb 213.114
2021-05-07 19:03:13 prot-na_15300.pdb 212.903
2021-05-07 19:03:59 prot-na_15400.pdb 161.589
2021-05-07 19:04:43 prot-na_15500.pdb -14.986
2021-05-07 19:05:27 prot-na_15600.pdb 157.669
2021-05-07 19:06:12 prot-na_15700.pdb 206.427
2021-05-07 19:06:59 prot-na_15800.pdb 155.004
2021-05-07 19:07:46 prot-na_15900.pdb 145.948
2021-05-07 19:08:31 prot-na_16000.pdb 126.152
2021-05-07 19:09:16 prot-na_16100.pdb 108.743
2021-05-07 19:09:59 prot-na_16200.pdb 220.754
2021-05-07 19:10:44 prot-na_16300.pdb 2.808
2021-05-07 19:11:31 prot-na_16400.pdb 62.201
2021-05-07 19:12:18 prot-na_16500.pdb 118.23
2021-05-07 19:13:05 prot-na_16600.pdb 98.636
2021-05-07 19:13:48 prot-na_16700.pdb 293
2021-05-07 19:14:33 prot-na_16800.pdb 86.44
2021-05-07 19:15:17 prot-na_16900.pdb 136.513
2021-05-07 19:16:04 prot-na_17000.pdb -98.25
2021-05-07 19:16:50 prot-na_17100.pdb 132.839
2021-05-07 19:17:36 prot-na_17200.pdb 137.772
2021-05-07 19:18:22 prot-na_17300.pdb 81.392
2021-05-07 19:19:06 prot-na_17400.pdb 334.889
2021-05-07 19:19:49 prot-na_17500.pdb 285.891
2021-05-07 19:20:35 prot-na_17600.pdb 15.442
2021-05-07 19:21:20 prot-na_17700.pdb 223.472
2021-05-07 19:22:06 prot-na_17800.pdb 164.229
2021-05-07 19:22:51 prot-na_17900.pdb 217.101
2021-05-07 19:23:37 prot-na_18000.pdb 111.943
2021-05-07 19:24:23 prot-na_18100.pdb 95.606
2021-05-07 19:25:09 prot-na_18200.pdb 140.234
2021-05-07 19:25:57 prot-na_18300.pdb 168.356
2021-05-07 19:26:45 prot-na_18400.pdb 165.149
2021-05-07 19:27:33 prot-na_18500.pdb 265.245
2021-05-07 19:28:22 prot-na_18600.pdb 291.871
2021-05-07 19:29:10 prot-na_18700.pdb 174.446
2021-05-07 19:29:58 prot-na_18800.pdb 206.967
2021-05-07 19:30:48 prot-na_18900.pdb 258.916
2021-05-07 19:31:37 prot-na_19000.pdb 232.194
2021-05-07 19:32:26 prot-na_19100.pdb 54.557
2021-05-07 19:33:12 prot-na_19200.pdb 248.322
2021-05-07 19:33:59 prot-na_19300.pdb 196.614
2021-05-07 19:34:47 prot-na_19400.pdb 93.111
2021-05-07 19:35:32 prot-na_19500.pdb 18.771
2021-05-07 19:36:16 prot-na_19600.pdb 221.177
2021-05-07 19:36:59 prot-na_19700.pdb 286.022
2021-05-07 19:37:44 prot-na_19800.pdb 111.081
2021-05-07 19:38:29 prot-na_19900.pdb -12.703
2021-05-07 19:39:17 prot-na_20000.pdb 126.516
2021-05-07 19:39:17 DFIRE starts
2021-05-07 19:39:18 prot-na_1000.pdb -32.650884
2021-05-07 19:40:20 prot-na_94.pdb -49.968485
2021-05-07 19:41:24 prot-na_194.pdb -84.018985
2021-05-07 19:42:28 prot-na_294.pdb -61.720412
2021-05-07 19:43:30 prot-na_394.pdb -58.247496
2021-05-07 19:44:33 prot-na_494.pdb -42.684129
2021-05-07 19:45:37 prot-na_594.pdb -44.117836
2021-05-07 19:46:39 prot-na_694.pdb -44.578047
2021-05-07 19:47:42 prot-na_794.pdb -81.850656
2021-05-07 19:48:43 prot-na_894.pdb -61.912390
2021-05-07 19:49:47 prot-na_994.pdb -76.988462
2021-05-07 19:50:52 prot-na_1100.pdb -33.655609
2021-05-07 19:51:52 prot-na_1200.pdb -65.871101
2021-05-07 19:52:56 prot-na_1300.pdb -29.936597
2021-05-07 19:53:57 prot-na_1400.pdb -56.117310
2021-05-07 19:54:58 prot-na_1500.pdb -44.252325
2021-05-07 19:56:00 prot-na_1600.pdb -64.840201
2021-05-07 19:57:02 prot-na_1700.pdb -54.027845
2021-05-07 19:58:04 prot-na_1800.pdb -38.413738
2021-05-07 19:59:03 prot-na_1900.pdb -95.162304
2021-05-07 20:00:03 prot-na_2000.pdb -86.304069
2021-05-07 20:01:10 prot-na_2100.pdb -53.800088
2021-05-07 20:02:11 prot-na_2200.pdb -67.962095
2021-05-07 20:03:11 prot-na_2300.pdb -39.062040
2021-05-07 20:04:17 prot-na_2400.pdb -60.848701
2021-05-07 20:05:22 prot-na_2500.pdb -53.590998
2021-05-07 20:06:23 prot-na_2600.pdb -46.859159
2021-05-07 20:07:26 prot-na_2700.pdb -43.390609
2021-05-07 20:08:29 prot-na_2800.pdb -47.721892
2021-05-07 20:09:30 prot-na_2900.pdb -55.670112
2021-05-07 20:10:35 prot-na_3000.pdb -37.954916
2021-05-07 20:11:36 prot-na_3100.pdb -41.329722
2021-05-07 20:12:36 prot-na_3200.pdb -67.792739
2021-05-07 20:13:40 prot-na_3300.pdb -26.155099
2021-05-07 20:14:40 prot-na_3400.pdb -35.719643
2021-05-07 20:15:41 prot-na_3500.pdb -87.161509
2021-05-07 20:16:44 prot-na_3600.pdb -49.678055
2021-05-07 20:17:47 prot-na_3700.pdb -51.665575
2021-05-07 20:18:51 prot-na_3800.pdb -44.392539
2021-05-07 20:19:56 prot-na_3900.pdb -59.859542
2021-05-07 20:21:03 prot-na_4000.pdb -74.766472
2021-05-07 20:22:05 prot-na_4100.pdb -53.029918
2021-05-07 20:23:09 prot-na_4200.pdb -48.724236
2021-05-07 20:24:12 prot-na_4300.pdb -49.993099
2021-05-07 20:25:17 prot-na_4400.pdb -57.721350
2021-05-07 20:26:21 prot-na_4500.pdb -54.117466
2021-05-07 20:27:24 prot-na_4600.pdb -80.274485
2021-05-07 20:28:24 prot-na_4700.pdb -38.982078
2021-05-07 20:29:26 prot-na_4800.pdb -30.651174
2021-05-07 20:30:28 prot-na_4900.pdb -34.883461
2021-05-07 20:31:31 prot-na_5000.pdb -48.268439
2021-05-07 20:32:33 prot-na_5100.pdb -55.528126
2021-05-07 20:33:33 prot-na_5200.pdb -43.154503
2021-05-07 20:34:36 prot-na_5300.pdb -49.047771
2021-05-07 20:35:38 prot-na_5400.pdb -67.676535
2021-05-07 20:36:40 prot-na_5500.pdb -68.053343
2021-05-07 20:37:43 prot-na_5600.pdb -31.162441
2021-05-07 20:38:45 prot-na_5700.pdb -37.219846
2021-05-07 20:39:47 prot-na_5800.pdb -51.814008
2021-05-07 20:40:51 prot-na_5900.pdb -44.302306
2021-05-07 20:41:54 prot-na_6000.pdb -44.917270
2021-05-07 20:42:55 prot-na_6100.pdb -70.024054
2021-05-07 20:43:56 prot-na_6200.pdb -38.348842
2021-05-07 20:45:03 prot-na_6300.pdb -74.789514
2021-05-07 20:46:11 prot-na_6400.pdb -64.318802
2021-05-07 20:47:13 prot-na_6500.pdb -63.538862
2021-05-07 20:48:15 prot-na_6600.pdb -66.451065
2021-05-07 20:49:23 prot-na_6700.pdb -60.011822
2021-05-07 20:50:30 prot-na_6800.pdb -28.370258
2021-05-07 20:51:37 prot-na_6900.pdb -47.218972
2021-05-07 20:52:40 prot-na_7000.pdb -41.445767
2021-05-07 20:53:42 prot-na_7100.pdb -64.051716
2021-05-07 20:54:46 prot-na_7200.pdb -58.912027
2021-05-07 20:55:47 prot-na_7300.pdb -33.729322
2021-05-07 20:56:45 prot-na_7400.pdb -63.374047
2021-05-07 20:57:45 prot-na_7500.pdb -63.078557
2021-05-07 20:58:47 prot-na_7600.pdb -58.310989
2021-05-07 20:59:46 prot-na_7700.pdb -51.567113
2021-05-07 21:00:48 prot-na_7800.pdb -49.519048
2021-05-07 21:01:49 prot-na_7900.pdb -69.284275
2021-05-07 21:02:48 prot-na_8000.pdb -56.013037
2021-05-07 21:03:48 prot-na_8100.pdb -91.926491
2021-05-07 21:04:47 prot-na_8200.pdb -50.473159
2021-05-07 21:05:46 prot-na_8300.pdb -40.078639
2021-05-07 21:06:52 prot-na_8400.pdb -57.912716
2021-05-07 21:07:53 prot-na_8500.pdb -63.916245
2021-05-07 21:08:45 prot-na_8600.pdb -57.758611
2021-05-07 21:09:37 prot-na_8700.pdb -57.508793
2021-05-07 21:10:28 prot-na_8800.pdb -66.156880
2021-05-07 21:11:22 prot-na_8900.pdb -76.226202
2021-05-07 21:12:13 prot-na_9000.pdb -53.687285
2021-05-07 21:13:05 prot-na_9100.pdb -64.060573
2021-05-07 21:13:57 prot-na_9200.pdb -48.198587
2021-05-07 21:14:48 prot-na_9300.pdb -54.887692
2021-05-07 21:15:41 prot-na_9400.pdb -58.904408
2021-05-07 21:16:34 prot-na_9500.pdb -50.827585
2021-05-07 21:17:24 prot-na_9600.pdb -70.449823
2021-05-07 21:18:19 prot-na_9700.pdb -33.289269
2021-05-07 21:19:11 prot-na_9800.pdb -28.786093
2021-05-07 21:20:01 prot-na_9900.pdb -46.943603
2021-05-07 21:20:55 prot-na_10000.pdb -46.418330
2021-05-07 21:21:47 prot-na_10100.pdb -62.597602
2021-05-07 21:22:40 prot-na_10200.pdb -54.035986
2021-05-07 21:23:33 prot-na_10300.pdb -36.863390
2021-05-07 21:24:27 prot-na_10400.pdb -61.635589
2021-05-07 21:25:22 prot-na_10500.pdb -32.702327
2021-05-07 21:26:16 prot-na_10600.pdb -45.271058
2021-05-07 21:27:11 prot-na_10700.pdb -64.742439
2021-05-07 21:28:01 prot-na_10800.pdb -28.766587
2021-05-07 21:28:52 prot-na_10900.pdb -68.382017
2021-05-07 21:29:43 prot-na_11000.pdb -52.182356
2021-05-07 21:30:40 prot-na_11100.pdb -35.116057
2021-05-07 21:31:34 prot-na_11200.pdb -44.478869
2021-05-07 21:32:27 prot-na_11300.pdb -40.490970
2021-05-07 21:33:17 prot-na_11400.pdb -63.340991
2021-05-07 21:34:07 prot-na_11500.pdb -69.697566
2021-05-07 21:35:00 prot-na_11600.pdb -21.900913
2021-05-07 21:35:52 prot-na_11700.pdb -97.308365
2021-05-07 21:36:46 prot-na_11800.pdb -56.347831
2021-05-07 21:37:42 prot-na_11900.pdb -41.828536
2021-05-07 21:38:35 prot-na_12000.pdb -43.240497
2021-05-07 21:39:26 prot-na_12100.pdb -46.221216
2021-05-07 21:40:19 prot-na_12200.pdb -28.576684
2021-05-07 21:41:09 prot-na_12300.pdb -47.341890
2021-05-07 21:42:06 prot-na_12400.pdb -62.740904
2021-05-07 21:43:05 prot-na_12500.pdb -46.729460
2021-05-07 21:43:57 prot-na_12600.pdb -52.169877
2021-05-07 21:44:48 prot-na_12700.pdb -45.427902
2021-05-07 21:45:42 prot-na_12800.pdb -31.869345
2021-05-07 21:46:35 prot-na_12900.pdb -64.619654
2021-05-07 21:47:28 prot-na_13000.pdb -47.378798
2021-05-07 21:48:22 prot-na_13100.pdb -30.241261
2021-05-07 21:49:14 prot-na_13200.pdb -47.462338
2021-05-07 21:50:07 prot-na_13300.pdb -49.221174
2021-05-07 21:51:00 prot-na_13400.pdb -39.834632
2021-05-07 21:51:50 prot-na_13500.pdb -61.237126
2021-05-07 21:52:42 prot-na_13600.pdb -41.690608
2021-05-07 21:53:35 prot-na_13700.pdb -53.253704
2021-05-07 21:54:26 prot-na_13800.pdb -32.701621
2021-05-07 21:55:19 prot-na_13900.pdb -41.836316
2021-05-07 21:56:12 prot-na_14000.pdb -67.155762
2021-05-07 21:57:01 prot-na_14100.pdb -76.994173
2021-05-07 21:57:52 prot-na_14200.pdb -63.421256
2021-05-07 21:58:43 prot-na_14300.pdb -30.553510
2021-05-07 21:59:37 prot-na_14400.pdb -41.802787
2021-05-07 22:00:36 prot-na_14500.pdb -74.595027
2021-05-07 22:01:30 prot-na_14600.pdb -47.878961
2021-05-07 22:02:22 prot-na_14700.pdb -36.021004
2021-05-07 22:03:15 prot-na_14800.pdb -33.552852
2021-05-07 22:04:06 prot-na_14900.pdb -39.426336
2021-05-07 22:04:58 prot-na_15000.pdb -63.573840
2021-05-07 22:05:50 prot-na_15100.pdb -49.620905
2021-05-07 22:06:41 prot-na_15200.pdb -43.436651
2021-05-07 22:07:34 prot-na_15300.pdb -74.033643
2021-05-07 22:08:25 prot-na_15400.pdb -38.721508
2021-05-07 22:09:14 prot-na_15500.pdb -45.643575
2021-05-07 22:10:06 prot-na_15600.pdb -26.150949
2021-05-07 22:10:56 prot-na_15700.pdb -69.384136
2021-05-07 22:11:48 prot-na_15800.pdb -30.627925
2021-05-07 22:12:41 prot-na_15900.pdb -51.482407
2021-05-07 22:13:33 prot-na_16000.pdb -51.676577
2021-05-07 22:14:24 prot-na_16100.pdb -36.794230
2021-05-07 22:15:18 prot-na_16200.pdb -51.675202
2021-05-07 22:16:09 prot-na_16300.pdb -61.948422
2021-05-07 22:16:58 prot-na_16400.pdb -62.377860
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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
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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
18 T -403909.06	-609774.94	-194134.11	400000.00 T= 13155.6440678 K
progress 6.10169491525
19 T -263896.83	-682703.88	-221192.95	640000.00 T= 13105.7966102 K
progress 6.4406779661
20 R -208130.42	-632017.98	-216112.44	640000.00 T= 13055.9491525 K
progress 6.77966101695
21 R -204607.92	-641184.93	-203423.00	640000.00 T= 13006.1016949 K
progress 7.1186440678
22 T -183392.29	-495558.21	-167834.08	480000.00 T= 12956.2542373 K
progress 7.45762711864
23 T -61848.51	-473607.69	-148240.82	560000.00 T= 12856.559322 K
progress 7.79661016949
24 R -171337.54	-507147.00	-184190.55	520000.00 T= 12806.7118644 K
progress 8.13559322034
25 R -427665.06	-456256.92	-171408.14	200000.00 T= 12707.0169492 K
progress 8.47457627119
26 R -427454.74	-463145.10	-164309.64	200000.00 T= 12607.3220339 K
progress 8.81355932203
27 T -360166.79	-429285.78	-170881.01	240000.00 T= 12557.4745763 K
progress 9.15254237288
28 T -475919.77	-490760.66	-185159.11	200000.00 T= 12507.6271186 K
progress 9.49152542373
29 T -479219.02	-462373.16	-176845.86	160000.00 T= 12308.2372881 K
progress 9.83050847458
30 T -205700.41	-412577.37	-153123.03	360000.00 T= 12258.3898305 K
progress 10.1694915254
31 T -433566.74	-459086.88	-174479.86	200000.00 T= 12158.6949153 K
progress 10.5084745763
32 T -275032.15	-437522.81	-157509.33	320000.00 T= 11859.6101695 K
progress 10.8474576271
33 R -341712.11	-436074.54	-145637.57	240000.00 T= 11809.7627119 K
progress 11.186440678
34 T -474466.20	-417754.65	-136711.55	80000.00 T= 11759.9152542 K
progress 11.5254237288
35 T -417849.87	-378200.17	-119649.70	80000.00 T= 11710.0677966 K
progress 11.8644067797
36 R -483588.10	-393977.45	-129610.64	40000.00 T= 11660.220339 K
progress 12.2033898305
37 T -397392.21	-395502.79	-121889.43	120000.00 T= 11410.9830508 K
progress 12.5423728814
38 T -368273.95	-386076.54	-102197.41	120000.00 T= 11361.1355932 K
progress 12.8813559322
39 T -443666.78	-370497.50	-113169.28	40000.00 T= 11311.2881356 K
progress 13.2203389831
40 R -368037.17	-375973.33	-112063.84	120000.00 T= 11161.7457627 K
progress 13.5593220339
41 T -501864.70	-374909.03	-126955.67	0.00 T= 11111.8983051 K
progress 13.8983050847
42 T -385308.03	-386311.37	-118996.66	120000.00 T= 10912.5084746 K
progress 14.2372881356
43 R -411063.88	-421552.58	-149511.30	160000.00 T= 10862.6610169 K
progress 14.5762711864
44 T -409970.63	-431943.42	-138027.21	160000.00 T= 10812.8135593 K
progress 14.9152542373
45 R -397799.24	-421262.48	-136536.76	160000.00 T= 10762.9661017 K
progress 15.2542372881
46 T -474306.60	-478632.43	-155674.17	160000.00 T= 10713.1186441 K
progress 15.593220339
47 R -490574.28	-493803.22	-156771.07	160000.00 T= 10563.5762712 K
progress 15.9322033898
48 T -548730.27	-509572.19	-159158.07	120000.00 T= 10164.7966102 K
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49 R -444181.16	-459402.13	-144779.03	160000.00 T= 9965.40677966 K
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50 T -457666.22	-433823.88	-143842.34	120000.00 T= 9865.71186441 K
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51 T -467985.95	-503478.91	-164507.05	200000.00 T= 9666.3220339 K
progress 17.2881355932
52 R -489437.11	-539640.03	-149797.07	200000.00 T= 9616.47457627 K
progress 17.6271186441
53 R -558105.83	-564341.86	-153763.97	160000.00 T= 9566.62711864 K
progress 17.9661016949
54 R -549778.25	-593752.90	-156025.35	200000.00 T= 9466.93220339 K
progress 18.3050847458
55 R -588520.73	-584005.35	-164515.38	160000.00 T= 9217.69491525 K
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56 R -563669.94	-569905.97	-153763.97	160000.00 T= 9167.84745763 K
progress 18.9830508475
57 T -587630.49	-622637.49	-164992.99	200000.00 T= 9118.0 K
progress 19.3220338983
58 T -484581.63	-543629.88	-140951.75	200000.00 T= 8968.45762712 K
progress 19.6610169492
59 R -569484.72	-612103.34	-157381.38	200000.00 T= 8868.76271186 K
progress 20.0
60 R -545657.15	-635047.80	-150609.35	240000.00 T= 8818.91525424 K
progress 20.3389830508
61 T -547945.84	-565974.20	-141971.64	160000.00 T= 8719.22033898 K
progress 20.6779661017
62 R -548813.59	-561550.30	-147263.30	160000.00 T= 8619.52542373 K
progress 21.0169491525
63 T -584228.90	-596384.19	-147844.71	160000.00 T= 8320.44067797 K
progress 21.3559322034
64 T -577120.36	-621769.18	-155351.18	200000.00 T= 8170.89830508 K
progress 21.6949152542
65 T -496000.97	-521663.40	-134337.57	160000.00 T= 8121.05084746 K
progress 22.0338983051
66 T -592625.25	-637581.41	-155043.84	200000.00 T= 8071.20338983 K
progress 22.3728813559
67 T -586142.81	-596904.17	-149238.64	160000.00 T= 7921.66101695 K
progress 22.7118644068
68 T -529069.78	-548132.85	-140936.93	160000.00 T= 7871.81355932 K
progress 23.0508474576
69 R -542451.20	-560149.56	-142301.64	160000.00 T= 7772.11864407 K
progress 23.3898305085
70 T -580820.05	-624759.54	-156060.51	200000.00 T= 7423.18644068 K
progress 23.7288135593
71 R -485589.85	-612984.70	-152605.15	280000.00 T= 7373.33898305 K
progress 24.0677966102
72 R -497106.79	-624006.11	-153100.68	280000.00 T= 7223.79661017 K
progress 24.406779661
73 T -565191.57	-653860.25	-191331.32	280000.00 T= 7074.25423729 K
progress 24.7457627119
74 R -375462.79	-627446.98	-188015.80	440000.00 T= 7024.40677966 K
progress 25.0847457627
75 R -423301.83	-659323.06	-163978.77	400000.00 T= 6825.01694915 K
progress 25.4237288136
76 R -433389.24	-670563.72	-162825.52	400000.00 T= 6625.62711864 K
progress 25.7627118644
77 R -585197.52	-615052.50	-170145.03	200000.00 T= 6575.77966102 K
progress 26.1016949153
78 R -597071.56	-627024.45	-170047.11	200000.00 T= 6525.93220339 K
progress 26.4406779661
79 T -578243.62	-623038.24	-155205.39	200000.00 T= 6476.08474576 K
progress 26.7796610169
80 T -550877.11	-592584.79	-158292.33	200000.00 T= 6426.23728814 K
progress 27.1186440678
81 R -501312.60	-555789.86	-145522.73	200000.00 T= 6326.54237288 K
progress 27.4576271186
82 R -539950.11	-587939.18	-152010.92	200000.00 T= 6177.0 K
progress 27.7966101695
83 R -488682.81	-547403.34	-141279.47	200000.00 T= 6127.15254237 K
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84 T -576512.36	-612694.18	-163818.18	200000.00 T= 5977.61016949 K
progress 28.4745762712
85 R -568472.28	-604903.69	-163568.59	200000.00 T= 5778.22033898 K
progress 28.813559322
86 T -626544.94	-695477.63	-171067.32	240000.00 T= 5578.83050847 K
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87 R -586919.68	-656140.66	-170779.02	240000.00 T= 5329.59322034 K
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88 R -636084.24	-664382.15	-171702.09	200000.00 T= 4980.66101695 K
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89 R -633431.64	-661729.56	-171702.09	200000.00 T= 4831.11864407 K
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90 R -641090.72	-670928.46	-170162.26	200000.00 T= 4781.27118644 K
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91 R -660651.90	-678181.68	-182470.23	200000.00 T= 4681.57627119 K
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92 R -594509.87	-655696.37	-178813.50	240000.00 T= 4482.18644068 K
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93 R -663812.16	-719464.11	-184348.05	240000.00 T= 4232.94915254 K
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94 R -627043.88	-721167.23	-185876.65	280000.00 T= 4183.10169492 K
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95 R -668786.99	-688192.73	-180594.26	200000.00 T= 3884.01694915 K
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96 R -609096.29	-669487.44	-179608.85	240000.00 T= 3435.38983051 K
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97 T -623672.67	-686349.92	-177322.76	240000.00 T= 2189.20338983 K
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98 T -609949.05	-676373.67	-173575.37	240000.00 T= 793.474576271 K
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99 R -616166.11	-680776.50	-175389.62	240000.00 T= 643.93220339 K
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msg save short traj
msg save best.pdb
msg save plot e_step.png
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3 T -263826.53	-660804.41	-203022.12	600000.00 T= 14750.7627119 K
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4 T -268327.66	-689311.07	-219016.59	640000.00 T= 14700.9152542 K
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5 R -268327.66	-689311.07	-219016.59	640000.00 T= 14302.1355932 K
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6 R -287268.54	-716133.94	-211134.59	640000.00 T= 13654.1186441 K
progress 2.03389830508
7 R -279039.45	-709294.89	-209744.56	640000.00 T= 13305.1864407 K
progress 2.37288135593
8 R -132827.34	-715751.04	-217076.30	800000.00 T= 13205.4915254 K
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9 R -133807.55	-716731.25	-217076.30	800000.00 T= 13155.6440678 K
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10 T -353794.27	-725690.88	-228103.38	600000.00 T= 13105.7966102 K
progress 3.38983050847
11 T -104952.62	-600963.61	-183989.01	680000.00 T= 13055.9491525 K
progress 3.72881355932
12 R -366121.18	-679742.24	-206378.94	520000.00 T= 12856.559322 K
progress 4.06779661017
13 T -226944.06	-629178.21	-197765.85	600000.00 T= 12657.1694915 K
progress 4.40677966102
14 R 48119.32	-557921.82	-193958.86	800000.00 T= 12607.3220339 K
progress 4.74576271186
15 R 521534.56	-455444.88	-143020.56	1120000.00 T= 12557.4745763 K
progress 5.08474576271
16 T 419043.57	-502399.21	-158557.23	1080000.00 T= 12507.6271186 K
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17 R 97894.57	-603488.73	-178616.71	880000.00 T= 12358.0847458 K
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18 R 499582.46	-609022.79	-171394.75	1280000.00 T= 12009.1525424 K
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19 R 247741.72	-614862.14	-177396.14	1040000.00 T= 11909.4576271 K
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20 R 62154.98	-659340.71	-158504.32	880000.00 T= 11809.7627119 K
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21 R -22743.53	-558599.16	-184144.37	720000.00 T= 11710.0677966 K
progress 7.1186440678
22 R -8892.01	-549616.89	-179275.12	720000.00 T= 11660.220339 K
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23 R -172661.52	-611552.28	-201109.23	640000.00 T= 11610.3728814 K
progress 7.79661016949
24 T 3884.95	-586054.86	-170060.19	760000.00 T= 11510.6779661 K
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25 T 96851.28	-697227.19	-165921.52	960000.00 T= 11460.8305085 K
progress 8.47457627119
26 R -17084.09	-625566.10	-191517.99	800000.00 T= 11410.9830508 K
progress 8.81355932203
27 R -48451.48	-619381.58	-189069.90	760000.00 T= 11311.2881356 K
progress 9.15254237288
28 T -83960.70	-633808.73	-210151.97	760000.00 T= 11261.440678 K
progress 9.49152542373
29 R -176616.27	-588969.91	-187646.37	600000.00 T= 11211.5932203 K
progress 9.83050847458
30 R -78276.22	-668002.00	-210274.22	800000.00 T= 10812.8135593 K
progress 10.1694915254
31 T -376955.98	-645294.21	-211661.76	480000.00 T= 10762.9661017 K
progress 10.5084745763
32 T -300503.49	-557148.23	-183355.25	440000.00 T= 10563.5762712 K
progress 10.8474576271
33 R -400908.96	-593601.72	-167307.24	360000.00 T= 10463.8813559 K
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34 R -352150.59	-625981.24	-166169.35	440000.00 T= 10065.1016949 K
progress 11.5254237288
35 T -249176.72	-684536.15	-164640.57	600000.00 T= 9965.40677966 K
progress 11.8644067797
36 T -166503.19	-690600.42	-195902.77	720000.00 T= 9865.71186441 K
progress 12.2033898305
37 T -313458.06	-594456.34	-159001.71	440000.00 T= 9716.16949153 K
progress 12.5423728814
38 T -479015.56	-604066.63	-194948.93	320000.00 T= 9666.3220339 K
progress 12.8813559322
39 T -545124.22	-656145.70	-208978.52	320000.00 T= 9516.77966102 K
progress 13.2203389831
40 R -456248.61	-651751.26	-204497.35	400000.00 T= 9466.93220339 K
progress 13.5593220339
41 R -454888.39	-650391.04	-204497.35	400000.00 T= 9267.54237288 K
progress 13.8983050847
42 T -466514.42	-716534.83	-189979.59	440000.00 T= 9118.0 K
progress 14.2372881356
43 T -436403.36	-671741.53	-164661.84	400000.00 T= 9018.30508475 K
progress 14.5762711864
44 T -357889.97	-591655.27	-166234.70	400000.00 T= 8968.45762712 K
progress 14.9152542373
45 R -296896.44	-618308.39	-158588.05	480000.00 T= 8918.61016949 K
progress 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
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52 T -461396.32	-620696.06	-160700.25	320000.00 T= 5778.22033898 K
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53 R -443430.40	-602696.49	-160733.90	320000.00 T= 5678.52542373 K
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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:
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msg start - parameters:
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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
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18 R -685065.45	-706664.26	-218401.19	240000.00 T= 13255.3389831 K
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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