mqaprna.py ver: 52e618e-dirty start 2017-09-01 09:59:43 -------------------------- ---------------------------------------------------- Seq ss fn /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/ss.txt Output csv /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw.csv Input files #9 ['input/2gdi_ba_rpr_renumb.pdb', 'input/tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb', 'input/tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb'] RNAkb 5pt Model path /home/magnus/Dropbox/WORK_/mqaprna-papier/SVMlin.rda Multiprocessing on Verbose off Ignore pdb fn off Methods ClashScore,AnalyzeGeometry,FARNA,SimRNA_0,RNAscore,eSCORE,RNAkb,SSAgreement,FARNA_hires,RASP,RNAkb_all rmsd biopython_all Native pdb off RASP all -------------------------- ---------------------------------------------------- AnalyzeGeometry on SSAgreement on pdb_id >seq ref_seq GGACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUUC ref_ss (((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..))))) to ignore 0 [] files to analyze: 9 ['input/2gdi_ba_rpr_renumb.pdb', 'input/tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb', 'input/tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb', 'input/tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust03-000001_AA.pdb', 'input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb'] -------------------------------------------------------------------------------- [-------- ] 1 11.11 % 9 10 True tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb {'AnalyzeGeometry': 21.25, 'eSCORE': 1.63017, 'FARNA': ['-32.166', '0.0', '-24.905', '-120.358', '-21.074', '-278.657', '20.196', '43.481', '-4.383', '-389.707', '0.0', '0.0', '28.158', '0.0'], 'ClashScore': 136.592938, 'length': 80, 'SimRNA_0': ['0', '-658.851482', '-296.050', '-67.711', '-1.596', '-361.205481', '-44.011', '-68.689', '-41.031', '-31.622', '-175.852', '', '-658.851482'], 'FARNA_hires': ['0.0', '-426.456', '-1.504', '0.0', '2.264', '10.27', '-379.227', '15.4', '-204.176', '2.164', '-107.295', '26.217', '-9.007', '208.919', '9.519'], 'RNAscore': 19.171, 'RASP': ['0.3334', '756', '0.000441005', '6.00747', '3.37283', '-1.68229', '-6558.89', '46844', '-0.140015', '-6436.69', '43.5324', '-2.80694', '-15389.6', '105271', '-0.146191', '-14784.5', '81.0977', '-7.46202', '-37026.1', '356869', '-0.103753', '0', '0', '0'], 'RNAkb': ['1.76732e+04', '1.42698e+04', '7.57873e+03', '2.30157e+01', '0.00000e+00', '0.00000e+00', '-1.48360e-03', '0.00000e+00', '3.95447e+04', '1.49193e-09', '3.95447e+04'], 'RNAkb_all': ['1.76732e+04', '1.42698e+04', '7.57873e+03', '2.30157e+01', '0.00000e+00', '0.00000e+00', '-7.17900e-04', '0.00000e+00', '3.95447e+04', '1.49193e-09', '3.95447e+04'], 'SSAgreement': '0.941'} [----------------- ] 2 22.22 % 9 10 True tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust03-000001_AA.pdb {'AnalyzeGeometry': 25.0, 'eSCORE': 1.59177, 'FARNA': ['-31.989', '0.0', '-19.204', '-121.167', '-17.397', '-273.633', '1.859', '53.528', '-7.245', '-389.753', '0.0', '0.0', '25.495', '0.0'], 'ClashScore': 143.742735, 'length': 80, 'SimRNA_0': ['0', '-668.900144', '-296.048', '-76.846', '-0.539', '-372.312815', '-40.479', '-67.942', '-51.822', '-37.614', '-174.455', '', '-668.900144'], 'FARNA_hires': ['0.0', '-410.033', '-2.456', '0.0', '2.093', '10.677', '-355.242', '11.657', '-204.959', '-0.873', '-111.421', '36.178', '0.0', '193.387', '10.927'], 'RNAscore': 19.3211, 'RASP': ['-0.0602', '706', '-8.52691e-05', '5.51908', '2.77231', '-2.0125', '-7483.29', '42822', '-0.174753', '-7282.28', '37.8046', '-5.31721', '-16912.8', '96170', '-0.175864', '-16215', '74.0803', '-9.42029', '-39166.3', '333253', '-0.117527', '0', '0', '0'], 'RNAkb': ['1.30474e+04', '1.16397e+04', '7.82975e+03', '2.94096e+01', '0.00000e+00', '0.00000e+00', '-1.40807e-03', '0.00000e+00', '3.25462e+04', '1.34522e-09', '3.25462e+04'], 'RNAkb_all': ['1.30474e+04', '1.16397e+04', '7.82975e+03', '2.94096e+01', '0.00000e+00', '0.00000e+00', '-5.02355e-04', '0.00000e+00', '3.25462e+04', '1.34522e-09', '3.25462e+04'], 'SSAgreement': '0.917'} [-------------------------- ] 3 33.33 % 9 10 True tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb {'AnalyzeGeometry': 27.5, 'eSCORE': 1.7194, 'FARNA': ['-31.927', '-4.424', '-23.254', '-124.458', '-19.548', '-287.935', '3.566', '63.794', '-11.877', '-408.139', '0.0', '0.0', '27.924', '0.0'], 'ClashScore': 115.908207, 'length': 80, 'SimRNA_0': ['0', '-660.886423', '-294.993', '-88.988', '-0.724', '-365.168463', '-39.289', '-69.956', '-47.799', '-30.509', '-177.615', '', '-660.886423'], 'FARNA_hires': ['0.0', '-347.019', '-3.92', '0.0', '2.595', '10.607', '-302.067', '11.646', '-203.975', '1.384', '-112.54', '47.66', '-7.437', '196.615', '12.415'], 'RNAscore': 18.9688, 'RASP': ['2.5466', '717', '0.00355174', '5.21759', '3.29948', '-0.80952', '-7046.37', '44090', '-0.159818', '-6766.76', '39.6321', '-7.05516', '-16076.8', '99889', '-0.160947', '-15059.2', '75.4776', '-13.4825', '-38682.8', '340570', '-0.113582', '0', '0', '0'], 'RNAkb': ['3.10222e+04', '1.14016e+04', '7.71580e+03', '2.23077e+01', '0.00000e+00', '0.00000e+00', '-1.59730e-03', '0.00000e+00', '5.01619e+04', '1.77787e-09', '5.01619e+04'], 'RNAkb_all': ['3.10222e+04', '1.14016e+04', '7.71580e+03', '2.23077e+01', '0.00000e+00', '0.00000e+00', '-5.82755e-04', '0.00000e+00', '5.01619e+04', '1.77787e-09', '5.01619e+04'], 'SSAgreement': '0.941'} [----------------------------------- ] 4 44.44 % 9 10 True tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb {'AnalyzeGeometry': 22.5, 'eSCORE': 1.68753, 'FARNA': ['-32.688', '0.0', '-22.8', '-125.639', '-19.053', '-285.949', '7.512', '57.197', '-12.296', '-406.174', '0.0', '0.0', '27.542', '0.0'], 'ClashScore': 134.936022, 'length': 80, 'SimRNA_0': ['0', '-641.494160', '-278.051', '-42.794', '-0.244', '-363.199135', '-44.437', '-68.233', '-44.950', '-34.990', '-170.590', '', '-641.494160'], 'FARNA_hires': ['0.0', '-432.76', '-1.995', '0.0', '2.513', '9.46', '-371.24', '11.908', '-209.395', '0.297', '-118.258', '37.549', '-4.379', '200.79', '9.991'], 'RNAscore': 19.2549, 'RASP': ['-2.2227', '757', '-0.0029362', '5.9168', '3.52408', '-2.30968', '-6800.92', '46637', '-0.145827', '-6653.1', '47.4754', '-3.1136', '-15809.1', '105597', '-0.149712', '-15093.3', '84.2879', '-8.49284', '-38787.1', '368330', '-0.105305', '0', '0', '0'], 'RNAkb': ['1.22420e+04', '1.55872e+04', '7.74814e+03', '1.45956e+01', '0.00000e+00', '0.00000e+00', '-2.01924e-03', '0.00000e+00', '3.55919e+04', '1.33913e-09', '3.55919e+04'], 'RNAkb_all': ['1.22420e+04', '1.55872e+04', '7.74814e+03', '1.45956e+01', '0.00000e+00', '0.00000e+00', '-6.06189e-04', '0.00000e+00', '3.55919e+04', '1.33913e-09', '3.55919e+04'], 'SSAgreement': '0.906'} [-------------------------------------------- ] 5 55.56 % 9 10 True 2gdi_ba_rpr_renumb.pdb {'AnalyzeGeometry': 12.6582, 'eSCORE': 1.59088, 'FARNA': ['-30.586', '-26.069', '-25.938', '-109.466', '-19.93', '-270.193', '23.796', '3.975', '-59.612', '-494.783', '0.0', '0.0', '19.239', '0.0'], 'ClashScore': 3.539127, 'length': 80, 'SimRNA_0': ['0', '-648.824043', '-301.791', '-96.319', '-7.617', '-339.415755', '-56.931', '-68.417', '-35.177', '-39.921', '-138.969', '', '-648.824043'], 'FARNA_hires': ['0.0', '-550.052', '0.0', '0.0', '1.807', '7.706', '-456.285', '19.33', '-214.595', '3.859', '-136.253', '16.334', '-33.788', '233.13', '8.703'], 'RNAscore': 20.0613, 'RASP': ['-10.1764', '994', '-0.0102378', '12.0506', '5.01094', '-4.43569', '-6676.03', '60950', '-0.109533', '-6073.39', '57.3889', '-10.5009', '-14995.9', '140500', '-0.106733', '-13074.1', '112.873', '-17.0265', '-29210.1', '484572', '-0.0602803', '0', '0', '0'], 'RNAkb': ['7.59404e+03', '3.25985e+03', '7.37544e+03', '1.45566e+00', '0.00000e+00', '0.00000e+00', '-6.74059e-04', '0.00000e+00', '1.82308e+04', '1.21867e-09', '1.82308e+04'], 'RNAkb_all': ['7.59404e+03', '3.25985e+03', '7.37544e+03', '1.45566e+00', '0.00000e+00', '0.00000e+00', '-6.31512e-04', '0.00000e+00', '1.82308e+04', '1.21867e-09', '1.82308e+04'], 'SSAgreement': '0.978'} [----------------------------------------------------- ] 6 66.67 % 9 10 True tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb {'AnalyzeGeometry': 22.5, 'eSCORE': 1.65244, 'FARNA': ['-29.453', '0.0', '-17.368', '-115.553', '-14.311', '-271.395', '1.91', '79.762', '-11.245', '-350.555', '0.0', '0.0', '27.096', '0.0'], 'ClashScore': 143.189756, 'length': 80, 'SimRNA_0': ['0', '-617.323260', '-277.060', '-78.004', '-0.534', '-339.730087', '-30.206', '-65.543', '-44.939', '-35.308', '-163.736', '', '-617.323260'], 'FARNA_hires': ['0.0', '-427.717', '-1.225', '0.0', '3.094', '10.412', '-336.293', '14.207', '-198.844', '1.135', '-122.882', '24.192', '-3.733', '173.321', '8.899'], 'RNAscore': 19.1861, 'RASP': ['5.0546', '773', '0.00653894', '6.22337', '3.13296', '-0.373055', '-6689.78', '47584', '-0.140589', '-6538.02', '39.9627', '-3.79739', '-15593.7', '107916', '-0.144499', '-14925.6', '75.386', '-8.86236', '-38881.2', '371127', '-0.104765', '0', '0', '0'], 'RNAkb': ['1.35929e+04', '1.28394e+04', '7.73962e+03', '1.79932e+01', '0.00000e+00', '0.00000e+00', '-1.87545e-03', '0.00000e+00', '3.41899e+04', '1.37351e-09', '3.41899e+04'], 'RNAkb_all': ['1.35929e+04', '1.28394e+04', '7.73962e+03', '1.79932e+01', '0.00000e+00', '0.00000e+00', '-6.16269e-04', '0.00000e+00', '3.41899e+04', '1.37351e-09', '3.41899e+04'], 'SSAgreement': '0.883'} [-------------------------------------------------------------- ] 7 77.78 % 9 10 True tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb {'AnalyzeGeometry': 26.25, 'eSCORE': 1.74989, 'FARNA': ['-32.638', '-6.849', '-19.961', '-139.869', '-15.922', '-301.735', '36.214', '92.201', '-12.729', '-382.362', '0.0', '0.0', '18.925', '0.0'], 'ClashScore': 122.425185, 'length': 80, 'SimRNA_0': ['0', '-631.867823', '-291.750', '-108.237', '-3.152', '-336.965410', '-35.352', '-68.467', '-47.782', '-27.368', '-157.995', '', '-631.867823'], 'FARNA_hires': ['0.0', '-416.46', '-3.536', '0.0', '2.716', '10.952', '-357.98', '15.493', '-206.306', '2.829', '-117.631', '27.185', '0.0', '201.594', '8.223'], 'RNAscore': 19.6915, 'RASP': ['0.6035', '990', '0.000609596', '8.67649', '3.38819', '-2.38268', '-6189.58', '60035', '-0.1031', '-5930.58', '44.4987', '-5.82044', '-14241', '139286', '-0.102243', '-13289.1', '85.8448', '-11.089', '-36961.2', '472799', '-0.0781754', '0', '0', '0'], 'RNAkb': ['1.45547e+04', '1.37483e+04', '7.95040e+03', '2.22593e+01', '0.00000e+00', '0.00000e+00', '-5.40830e-04', '0.00000e+00', '3.62756e+04', '1.39666e-09', '3.62756e+04'], 'RNAkb_all': ['1.45547e+04', '1.37483e+04', '7.95040e+03', '2.22593e+01', '0.00000e+00', '0.00000e+00', '-6.33382e-04', '0.00000e+00', '3.62756e+04', '1.39666e-09', '3.62756e+04'], 'SSAgreement': '0.900'} [----------------------------------------------------------------------- ] 8 88.89 % 9 10 True tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb {'AnalyzeGeometry': 27.5, 'eSCORE': 1.66436, 'FARNA': ['-30.004', '-2.983', '-19.091', '-121.979', '-15.967', '-267.473', '15.255', '42.105', '-6.622', '-382.256', '0.0', '0.0', '24.504', '0.0'], 'ClashScore': 127.428127, 'length': 80, 'SimRNA_0': ['0', '-647.932958', '-284.291', '-79.356', '-0.183', '-363.458257', '-41.314', '-67.944', '-45.941', '-32.805', '-175.454', '', '-647.932958'], 'FARNA_hires': ['0.0', '-406.758', '-1.338', '0.0', '2.3', '9.543', '-350.545', '13.977', '-205.971', '2.169', '-111.099', '31.715', '0.0', '195.419', '7.071'], 'RNAscore': 19.0704, 'RASP': ['-4.9041', '733', '-0.00669045', '6.26878', '2.8524', '-3.91701', '-7170.98', '45293', '-0.158324', '-6969.06', '36.8328', '-5.48213', '-16239.3', '101464', '-0.16005', '-15522.5', '73.5653', '-9.74454', '-39420.4', '342432', '-0.115119', '0', '0', '0'], 'RNAkb': ['3.03805e+04', '1.45793e+04', '7.68344e+03', '1.31434e+01', '0.00000e+00', '0.00000e+00', '-1.33544e-03', '0.00000e+00', '5.26564e+04', '1.77563e-09', '5.26564e+04'], 'RNAkb_all': ['3.03805e+04', '1.45793e+04', '7.68344e+03', '1.31434e+01', '0.00000e+00', '0.00000e+00', '-6.99256e-04', '0.00000e+00', '5.26564e+04', '1.77563e-09', '5.26564e+04'], 'SSAgreement': '0.900'} [--------------------------------------------------------------------------------] 9 100.0 % 9 10 True tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb {'AnalyzeGeometry': 28.75, 'eSCORE': 1.62455, 'FARNA': ['-31.272', '0.0', '-24.169', '-124.425', '-20.6', '-272.539', '3.63', '71.377', '-11.753', '-384.271', '0.0', '0.0', '25.479', '0.0'], 'ClashScore': 143.079316, 'length': 80, 'SimRNA_0': ['0', '-624.403521', '-254.699', '-64.652', '0.848', '-370.552530', '-48.011', '-69.492', '-47.487', '-37.406', '-168.156', '', '-624.403521'], 'FARNA_hires': ['0.0', '-346.741', '-3.442', '0.0', '3.259', '8.612', '-294.964', '11.34', '-195.505', '0.113', '-114.612', '34.241', '0.0', '194.676', '9.541'], 'RNAscore': 19.1485, 'RASP': ['-4.8955', '713', '-0.00686606', '5.22457', '3.35501', '-3.01641', '-7441.03', '44406', '-0.167568', '-7100.33', '38.6495', '-8.81509', '-17322.7', '99906', '-0.17339', '-16150.2', '82.0401', '-14.2925', '-39405.2', '344715', '-0.114312', '0', '0', '0'], 'RNAkb': ['2.62584e+04', '1.36316e+04', '7.72293e+03', '2.08184e+01', '0.00000e+00', '0.00000e+00', '-1.83049e-03', '0.00000e+00', '4.76338e+04', '1.68786e-09', '4.76338e+04'], 'RNAkb_all': ['2.62584e+04', '1.36316e+04', '7.72293e+03', '2.08184e+01', '0.00000e+00', '0.00000e+00', '-6.30587e-04', '0.00000e+00', '4.76338e+04', '1.68786e-09', '4.76338e+04'], 'SSAgreement': '0.923'} Cmd: mqaprna.py -s /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/ss.txt -m 6 -f -o /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw.csv input/2gdi_ba_rpr_renumb.pdb input/tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb input/tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb input/tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust03-000001_AA.pdb input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb input/tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb Execution time: 0:10:18.909 process: 6 start: 09:59:43 end: 10:10:02 Output: /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw.csv logging: /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw.log logging wrappers /home/mqapRNA/mqaprna_env/log/ in: /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw.csv model_key: grid-8a6dfea4-1f6e-4354-9396-f727a5bd937a_model_14 Checking whether there is an H2O instance running at http://localhost:54321..... not found. Attempting to start a local H2O server... Java Version: java version "1.8.0_131"; Java(TM) SE Runtime Environment (build 1.8.0_131-b11); Java HotSpot(TM) 64-Bit Server VM (build 25.131-b11, mixed mode) Starting server from /usr/local/lib/python2.7/dist-packages/h2o/backend/bin/h2o.jar Ice root: /tmp/tmpw2QZAG JVM stdout: /tmp/tmpw2QZAG/h2o_magnus_started_from_python.out JVM stderr: /tmp/tmpw2QZAG/h2o_magnus_started_from_python.err Server is running at http://127.0.0.1:54321 Connecting to H2O server at http://127.0.0.1:54321... successful. Warning: Your H2O cluster version is too old (4 months and 12 days)! Please download and install the latest version from http://h2o.ai/download/ -------------------------- ------------------------------ H2O cluster uptime: 05 secs H2O cluster version: 3.10.4.5 H2O cluster version age: 4 months and 12 days !!! H2O cluster name: H2O_from_python_magnus_usluaf H2O cluster total nodes: 1 H2O cluster free memory: 1.742 Gb H2O cluster total cores: 8 H2O cluster allowed cores: 8 H2O cluster status: accepting new members, healthy H2O connection url: http://127.0.0.1:54321 H2O connection proxy: H2O internal security: False Python version: 2.7.6 final -------------------------- ------------------------------ Parse progress: [#########################################################] 100% fn clash_score analyze_geometry farna_rna_base_axis farna_rna_backbone_backbone farna_rna_base_stack_axis farna_rna_base_stagger farna_rna_base_stack farna_rna_base_pair farna_rna_repulsive farna_rna_vdw farna_rna_base_backbone farna_score_lowres farna_rna_data_backbone farna_linear_chainbreak farna_rna_rg farna_atom_pair_constraint simrna_steps simrna_total_energy simrna_base_base simrna_short_stacking simrna_base_backbone simrna_local_geometry simrna_bonds_dist_cp simrna_bonds_dist_pc simrna_flat_angles_cpc simrna_flat_angles_pcp simrna_tors_eta_theta simrna_sphere_penalty simrna_chain_energy x3rnascore escore rnakb_bond rnakb_angle rnakb_proper_dih rnakb_improper_dih rnakb_lj14 rnakb_coulomb14 rnakb_lj_sr rnakb_coulomb_sr rnakb_potential rnakb_kinetic_en rnakb_total_energy ss_disagreement farna_atom_pair_constraint_hires farna_score_hires farna_hbond_sr_bb_sc farna_linear_chainbreak_hires farna_fa_intra_rep farna_rna_sugar_close farna_hbond_sc farna_lk_nonpolar farna_fa_atr farna_fa_elec_rna_phos_phos farna_ch_bond farna_fa_rep farna_hbond_lr_bb_sc farna_geom_sol farna_rna_torsion rasp_c3_pdb_energy rasp_c3_no_contacts rasp_c3_norm_energy rasp_c3_mean_energy rasp_c3_sd_energy rasp_c3_zscore rasp_bb_pdb_energy rasp_bb_no_contacts rasp_bb_norm_energy rasp_bb_mean_energy rasp_bb_sd_energy rasp_bb_zscore rasp_bbr_pdb_energy rasp_bbr_no_contacts rasp_bbr_norm_energy rasp_bbr_mean_energy rasp_bbr_sd_energy rasp_bbr_zscore rasp_all_pdb_energy rasp_all_no_contacts rasp_all_norm_energy rasp_all_mean_energy rasp_all_sd_energy rasp_all_zscore rnakb_bond_all rnakb_angle_all rnakb_proper_dih_all rnakb_improper_dih_all rnakb_lj14_all rnakb_coulomb14_all rnakb_lj_sr_all rnakb_coulomb_sr_all rnakb_potential_all rnakb_kinetic_en_all rnakb_total_energy_all ---------------------------------------------------------------------------- ------------- ------------------ --------------------- ----------------------------- --------------------------- ------------------------ ---------------------- --------------------- --------------------- --------------- ------------------------- -------------------- ------------------------- ------------------------- -------------- ---------------------------- -------------- --------------------- ------------------ ----------------------- ---------------------- ----------------------- ---------------------- ---------------------- ------------------------ ------------------------ ----------------------- ----------------------- --------------------- 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---------------------- ---------------------- -------------------- ----------------- ---------------- ----------------- ---------------------- ------------------------ ---------------- --------------------- ----------------- ---------------------- --------------------- ---------------------- ------------------------ tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 136.593 21.25 -32.166 0 -24.905 -120.358 -21.074 -278.657 20.196 43.481 -4.383 -389.707 0 0 28.158 0 0 -658.851 -296.05 -67.711 -1.596 -361.205 -44.011 -68.689 -41.031 -31.622 -175.852 nan -658.851 19.171 1.63017 17673.2 14269.8 7578.73 23.0157 0 0 -0.0014836 0 39544.7 1.49193e-09 39544.7 0.941 0 -426.456 -1.504 0 2.264 10.27 -379.227 15.4 -204.176 2.164 -107.295 26.217 -9.007 208.919 9.519 0.3334 756 0.000441005 6.00747 3.37283 -1.68229 -6558.89 46844 -0.140015 -6436.69 43.5324 -2.80694 -15389.6 105271 -0.146191 -14784.5 81.0977 -7.46202 -37026.1 356869 -0.103753 0 0 0 17673.2 14269.8 7578.73 23.0157 0 0 -0.0007179 0 39544.7 1.49193e-09 39544.7 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust03-000001_AA.pdb 143.743 25 -31.989 0 -19.204 -121.167 -17.397 -273.633 1.859 53.528 -7.245 -389.753 0 0 25.495 0 0 -668.9 -296.048 -76.846 -0.539 -372.313 -40.479 -67.942 -51.822 -37.614 -174.455 nan -668.9 19.3211 1.59177 13047.4 11639.7 7829.75 29.4096 0 0 -0.00140807 0 32546.2 1.34522e-09 32546.2 0.917 0 -410.033 -2.456 0 2.093 10.677 -355.242 11.657 -204.959 -0.873 -111.421 36.178 0 193.387 10.927 -0.0602 706 -8.52691e-05 5.51908 2.77231 -2.0125 -7483.29 42822 -0.174753 -7282.28 37.8046 -5.31721 -16912.8 96170 -0.175864 -16215 74.0803 -9.42029 -39166.3 333253 -0.117527 0 0 0 13047.4 11639.7 7829.75 29.4096 0 0 -0.000502355 0 32546.2 1.34522e-09 32546.2 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb 115.908 27.5 -31.927 -4.424 -23.254 -124.458 -19.548 -287.935 3.566 63.794 -11.877 -408.139 0 0 27.924 0 0 -660.886 -294.993 -88.988 -0.724 -365.168 -39.289 -69.956 -47.799 -30.509 -177.615 nan -660.886 18.9688 1.7194 31022.2 11401.6 7715.8 22.3077 0 0 -0.0015973 0 50161.9 1.77787e-09 50161.9 0.941 0 -347.019 -3.92 0 2.595 10.607 -302.067 11.646 -203.975 1.384 -112.54 47.66 -7.437 196.615 12.415 2.5466 717 0.00355174 5.21759 3.29948 -0.80952 -7046.37 44090 -0.159818 -6766.76 39.6321 -7.05516 -16076.8 99889 -0.160947 -15059.2 75.4776 -13.4825 -38682.8 340570 -0.113582 0 0 0 31022.2 11401.6 7715.8 22.3077 0 0 -0.000582755 0 50161.9 1.77787e-09 50161.9 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 134.936 22.5 -32.688 0 -22.8 -125.639 -19.053 -285.949 7.512 57.197 -12.296 -406.174 0 0 27.542 0 0 -641.494 -278.051 -42.794 -0.244 -363.199 -44.437 -68.233 -44.95 -34.99 -170.59 nan -641.494 19.2549 1.68753 12242 15587.2 7748.14 14.5956 0 0 -0.00201924 0 35591.9 1.33913e-09 35591.9 0.906 0 -432.76 -1.995 0 2.513 9.46 -371.24 11.908 -209.395 0.297 -118.258 37.549 -4.379 200.79 9.991 -2.2227 757 -0.0029362 5.9168 3.52408 -2.30968 -6800.92 46637 -0.145827 -6653.1 47.4754 -3.1136 -15809.1 105597 -0.149712 -15093.3 84.2879 -8.49284 -38787.1 368330 -0.105305 0 0 0 12242 15587.2 7748.14 14.5956 0 0 -0.000606189 0 35591.9 1.33913e-09 35591.9 2gdi_ba_rpr_renumb.pdb 3.53913 12.6582 -30.586 -26.069 -25.938 -109.466 -19.93 -270.193 23.796 3.975 -59.612 -494.783 0 0 19.239 0 0 -648.824 -301.791 -96.319 -7.617 -339.416 -56.931 -68.417 -35.177 -39.921 -138.969 nan -648.824 20.0613 1.59088 7594.04 3259.85 7375.44 1.45566 0 0 -0.000674059 0 18230.8 1.21867e-09 18230.8 0.978 0 -550.052 0 0 1.807 7.706 -456.285 19.33 -214.595 3.859 -136.253 16.334 -33.788 233.13 8.703 -10.1764 994 -0.0102378 12.0506 5.01094 -4.43569 -6676.03 60950 -0.109533 -6073.39 57.3889 -10.5009 -14995.9 140500 -0.106733 -13074.1 112.873 -17.0265 -29210.1 484572 -0.0602803 0 0 0 7594.04 3259.85 7375.44 1.45566 0 0 -0.000631512 0 18230.8 1.21867e-09 18230.8 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 143.19 22.5 -29.453 0 -17.368 -115.553 -14.311 -271.395 1.91 79.762 -11.245 -350.555 0 0 27.096 0 0 -617.323 -277.06 -78.004 -0.534 -339.73 -30.206 -65.543 -44.939 -35.308 -163.736 nan -617.323 19.1861 1.65244 13592.9 12839.4 7739.62 17.9932 0 0 -0.00187545 0 34189.9 1.37351e-09 34189.9 0.883 0 -427.717 -1.225 0 3.094 10.412 -336.293 14.207 -198.844 1.135 -122.882 24.192 -3.733 173.321 8.899 5.0546 773 0.00653894 6.22337 3.13296 -0.373055 -6689.78 47584 -0.140589 -6538.02 39.9627 -3.79739 -15593.7 107916 -0.144499 -14925.6 75.386 -8.86236 -38881.2 371127 -0.104765 0 0 0 13592.9 12839.4 7739.62 17.9932 0 0 -0.000616269 0 34189.9 1.37351e-09 34189.9 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 122.425 26.25 -32.638 -6.849 -19.961 -139.869 -15.922 -301.735 36.214 92.201 -12.729 -382.362 0 0 18.925 0 0 -631.868 -291.75 -108.237 -3.152 -336.965 -35.352 -68.467 -47.782 -27.368 -157.995 nan -631.868 19.6915 1.74989 14554.7 13748.3 7950.4 22.2593 0 0 -0.00054083 0 36275.6 1.39666e-09 36275.6 0.9 0 -416.46 -3.536 0 2.716 10.952 -357.98 15.493 -206.306 2.829 -117.631 27.185 0 201.594 8.223 0.6035 990 0.000609596 8.67649 3.38819 -2.38268 -6189.58 60035 -0.1031 -5930.58 44.4987 -5.82044 -14241 139286 -0.102243 -13289.1 85.8448 -11.089 -36961.2 472799 -0.0781754 0 0 0 14554.7 13748.3 7950.4 22.2593 0 0 -0.000633382 0 36275.6 1.39666e-09 36275.6 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 127.428 27.5 -30.004 -2.983 -19.091 -121.979 -15.967 -267.473 15.255 42.105 -6.622 -382.256 0 0 24.504 0 0 -647.933 -284.291 -79.356 -0.183 -363.458 -41.314 -67.944 -45.941 -32.805 -175.454 nan -647.933 19.0704 1.66436 30380.5 14579.3 7683.44 13.1434 0 0 -0.00133544 0 52656.4 1.77563e-09 52656.4 0.9 0 -406.758 -1.338 0 2.3 9.543 -350.545 13.977 -205.971 2.169 -111.099 31.715 0 195.419 7.071 -4.9041 733 -0.00669045 6.26878 2.8524 -3.91701 -7170.98 45293 -0.158324 -6969.06 36.8328 -5.48213 -16239.3 101464 -0.16005 -15522.5 73.5653 -9.74454 -39420.4 342432 -0.115119 0 0 0 30380.5 14579.3 7683.44 13.1434 0 0 -0.000699256 0 52656.4 1.77563e-09 52656.4 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 143.079 28.75 -31.272 0 -24.169 -124.425 -20.6 -272.539 3.63 71.377 -11.753 -384.271 0 0 25.479 0 0 -624.404 -254.699 -64.652 0.848 -370.553 -48.011 -69.492 -47.487 -37.406 -168.156 nan -624.404 19.1485 1.62455 26258.4 13631.6 7722.93 20.8184 0 0 -0.00183049 0 47633.8 1.68786e-09 47633.8 0.923 0 -346.741 -3.442 0 3.259 8.612 -294.964 11.34 -195.505 0.113 -114.612 34.241 0 194.676 9.541 -4.8955 713 -0.00686606 5.22457 3.35501 -3.01641 -7441.03 44406 -0.167568 -7100.33 38.6495 -8.81509 -17322.7 99906 -0.17339 -16150.2 82.0401 -14.2925 -39405.2 344715 -0.114312 0 0 0 26258.4 13631.6 7722.93 20.8184 0 0 -0.000630587 0 47633.8 1.68786e-09 47633.8 [9 rows x 94 columns] deeplearning prediction progress: [#######################################] 100% deeplearning prediction progress: [#######################################] 100% mqapRNA --------- 2.08515 1.30476 1.36721 1.54022 0.633317 1.34532 1.55583 1.34218 1.00952 [9 rows x 1 column] fn ---------------------------------------------------------------------------- tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust03-000001_AA.pdb tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_thrs8.00A_clust02-000001.pdb tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 2gdi_ba_rpr_renumb.pdb tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb [9 rows x 1 column] Exporting to /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_raw_mqapRNA.csv Export File progress: [###################################################] 100% clash_score \ fn 2gdi_ba_rpr_renumb.pdb 3.539127 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 143.079316 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 143.742735 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 127.428127 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 143.189756 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 115.908207 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 134.936022 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 122.425185 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 136.592938 analyze_geometry \ fn 2gdi_ba_rpr_renumb.pdb 12.6582 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 28.7500 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 25.0000 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 27.5000 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 22.5000 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 27.5000 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 22.5000 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 26.2500 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 21.2500 farna_rna_base_axis \ fn 2gdi_ba_rpr_renumb.pdb -30.586 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -31.272 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -31.989 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -30.004 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -29.453 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -31.927 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -32.688 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -32.638 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -32.166 farna_rna_backbone_backbone \ fn 2gdi_ba_rpr_renumb.pdb -26.069 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 0.000 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0.000 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -2.983 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 0.000 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -4.424 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 0.000 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -6.849 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 0.000 farna_rna_base_stack_axis \ fn 2gdi_ba_rpr_renumb.pdb -25.938 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -24.169 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -19.204 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -19.091 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -17.368 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -23.254 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -22.800 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -19.961 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -24.905 farna_rna_base_stagger \ fn 2gdi_ba_rpr_renumb.pdb -109.466 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -124.425 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -121.167 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -121.979 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -115.553 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -124.458 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -125.639 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -139.869 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -120.358 farna_rna_base_stack \ fn 2gdi_ba_rpr_renumb.pdb -19.930 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -20.600 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -17.397 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -15.967 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -14.311 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -19.548 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -19.053 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -15.922 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -21.074 farna_rna_base_pair \ fn 2gdi_ba_rpr_renumb.pdb -270.193 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -272.539 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -273.633 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -267.473 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -271.395 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -287.935 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -285.949 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -301.735 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -278.657 farna_rna_repulsive \ fn 2gdi_ba_rpr_renumb.pdb 23.796 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 3.630 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.859 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 15.255 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 1.910 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 3.566 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 7.512 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 36.214 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 20.196 farna_rna_vdw ... \ fn ... 2gdi_ba_rpr_renumb.pdb 3.975 ... tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 71.377 ... tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 53.528 ... tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 42.105 ... tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 79.762 ... tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 63.794 ... tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 57.197 ... tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 92.201 ... tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 43.481 ... rnakb_proper_dih_all \ fn 2gdi_ba_rpr_renumb.pdb 7375.44 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 7722.93 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 7829.75 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 7683.44 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 7739.62 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 7715.80 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 7748.14 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 7950.40 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 7578.73 rnakb_improper_dih_all \ fn 2gdi_ba_rpr_renumb.pdb 1.45566 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 20.81840 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 29.40960 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 13.14340 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 17.99320 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 22.30770 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 14.59560 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 22.25930 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 23.01570 rnakb_lj14_all \ fn 2gdi_ba_rpr_renumb.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 0 rnakb_coulomb14_all \ fn 2gdi_ba_rpr_renumb.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 0 rnakb_lj_sr_all \ fn 2gdi_ba_rpr_renumb.pdb -0.000632 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb -0.000631 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -0.000502 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb -0.000699 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb -0.000616 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... -0.000583 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb -0.000606 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb -0.000633 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb -0.000718 rnakb_coulomb_sr_all \ fn 2gdi_ba_rpr_renumb.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 0 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 0 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 0 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 0 rnakb_potential_all \ fn 2gdi_ba_rpr_renumb.pdb 18230.8 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 47633.8 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 32546.2 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 52656.4 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 34189.9 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 50161.9 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 35591.9 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 36275.6 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 39544.7 rnakb_kinetic_en_all \ fn 2gdi_ba_rpr_renumb.pdb 1.218670e-09 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 1.687860e-09 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.345220e-09 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 1.775630e-09 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 1.373510e-09 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.777870e-09 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 1.339130e-09 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 1.396660e-09 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 1.491930e-09 rnakb_total_energy_all \ fn 2gdi_ba_rpr_renumb.pdb 18230.8 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 47633.8 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 32546.2 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 52656.4 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 34189.9 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 50161.9 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 35591.9 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 36275.6 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 39544.7 mqapRNA fn 2gdi_ba_rpr_renumb.pdb 0.633317 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 1.009518 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.304763 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 1.342184 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 1.345321 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.367211 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 1.540215 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 1.555828 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 2.085148 [9 rows x 94 columns] mqapRNA fn 2gdi_ba_rpr_renumb.pdb 0.633317 tpp_dca_w3_10k-86a83440-thrs8.00A_clust05X.pdb 1.009518 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.304763 tpp_dca_w3_10k-86a83440-thrs8.00A_clust04X.pdb 1.342184 tpp_dca_w3_10k-86a83440-thrs8.00A_clust01X.pdb 1.345321 tpp_16662ebf-cf31-42d1-98a3-2aae31f28087_ALL_th... 1.367211 tpp_16662ebf_ALL_thrs8.00A_clust01-000001_AA.pdb 1.540215 tpp_dca_w3_10k-86a83440-thrs8.00A_clust03X.pdb 1.555828 tpp_dca_w3_10k-86a83440-thrs8.00A_clust02X.pdb 2.085148 saved /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/6fa8cda_mqapRNA.csv H2O session _sid_b9f0 closed. fn clash_score escore mqapRNA farna_score_lowres \ 4 2gdi_ba_rpr_renumb.p 0.000000 1.000000 0.000000 0.000000 8 tpp_dca_w3_10k-86a83 0.995268 0.788252 0.259122 0.766231 1 tpp_16662ebf-cf31-42 1.000000 0.994403 0.462482 0.728222 7 tpp_dca_w3_10k-86a83 0.883636 0.537891 0.488257 0.780202 5 tpp_dca_w3_10k-86a83 0.996056 0.612855 0.490418 1.000000 2 tpp_16662ebf-cf31-42 0.801471 0.191749 0.505496 0.600743 3 tpp_16662ebf_ALL_thr 0.937186 0.392177 0.624658 0.614368 6 tpp_dca_w3_10k-86a83 0.847953 0.000000 0.635412 0.779467 0 tpp_dca_w3_10k-86a83 0.949004 0.752909 1.000000 0.728541 ss_disagreement simrna_total_energy rnakb_lj_sr x3rnascore \ 4 0.000000 0.389246 0.909884 1.000000 8 0.578947 0.862724 0.127671 0.164485 1 0.642105 0.000000 0.413397 0.322471 7 0.821053 0.406523 0.462524 0.092998 5 1.000000 1.000000 0.097260 0.198902 2 0.389474 0.155374 0.285401 0.000000 3 0.757895 0.531362 0.000000 0.261876 6 0.821053 0.718002 1.000000 0.661510 0 0.389474 0.194829 0.362308 0.185080 analyze_geometry 4 0.000000 8 1.000000 1 0.766962 7 0.922321 5 0.611603 2 0.922321 3 0.611603 6 0.844641 0 0.533924 ploting to /home/mqapRNA/mqapRNAweb/media/jobs/6fa8cda6-7bcb-49bf-8181-fdcda5caa4e6/plot.png [OK]