mqaprna.py ver: f69479e-dirty start 2017-11-08 05:55:18 -------------------------- ---------------------------------------------------- Seq ss fn /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/ss.txt Output csv /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_raw.csv Input files #5 ['input/1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.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 UACGAAGUGACUUAGAUAUUGUUAGAAUUAUGCCAUGAAACACAGAAAUGCCCUGCCAUGGACGGCAGGGCAAGGCGUUAUGCGCCACGGACGGCGCAUAAAAGCCGGUUUCGUCAAGCAUAGAAAAUCUUAAAGCAUAAUUCUUACAAUUAUCUUAGCCACGUAGUUU ref_ss .((...(((.((.(((((((((.((((((((((................((((((((......))))))))..(((.(((((((((......)))))))))..)))............................)))))))))).)))).))))).)).)))...)).. to ignore 0 [] files to analyze: 5 ['input/1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb', 'input/1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb'] -------------------------------------------------------------------------------- [---------------- ] 1 20.0 % 5 10 True 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb {'AnalyzeGeometry': 24.8521, 'eSCORE': 3.49056, 'FARNA': ['-66.116', '-0.152', '-39.466', '-235.914', '-31.966', '-603.77', '24.206', '137.245', '-21.683', '-790.094', '0.0', '0.0', '47.523', '0.0'], 'ClashScore': 132.694434, 'length': 169, 'SimRNA_0': ['0', '-1384.708251', '-632.758', '-165.722', '-1.223', '-750.727348', '-77.921', '-142.613', '-90.627', '-61.854', '-377.712', '', '-1384.708251'], 'FARNA_hires': ['0.0', '-822.991', '-4.038', '0.0', '5.918', '23.53', '-745.862', '30.776', '-435.388', '2.492', '-240.715', '66.572', '-7.603', '461.242', '20.086'], 'RNAscore': 22.3383, 'RASP': ['4.3931', '1707', '0.00257358', '16.9506', '4.52089', '-2.77766', '-15060.7', '105066', '-0.143345', '-14579.4', '53.2922', '-9.03196', '-34278.8', '238489', '-0.143733', '-32578.2', '107.276', '-15.8521', '-90824', '821165', '-0.110604', '0', '0', '0'], 'RNAkb': ['4.38279e+04', '2.88481e+04', '1.64637e+04', '5.67931e+01', '0.00000e+00', '0.00000e+00', '-5.13957e-03', '0.00000e+00', '8.91965e+04', '3.26372e-09', '8.91965e+04'], 'RNAkb_all': ['4.38279e+04', '2.88481e+04', '1.64637e+04', '5.67931e+01', '0.00000e+00', '0.00000e+00', '-2.13523e-03', '0.00000e+00', '8.91965e+04', '3.26372e-09', '8.91965e+04'], 'SSAgreement': 'error'} [-------------------------------- ] 2 40.0 % 5 10 True 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb {'AnalyzeGeometry': 24.8521, 'eSCORE': 3.55555, 'FARNA': ['-69.208', '-0.295', '-42.498', '-265.265', '-35.597', '-614.158', '38.255', '145.464', '-22.42', '-820.013', '0.0', '0.0', '45.708', '0.0'], 'ClashScore': 131.870159, 'length': 169, 'SimRNA_0': ['0', '-1443.698386', '-686.942', '-184.044', '-2.091', '-754.665393', '-58.138', '-139.375', '-88.537', '-70.487', '-398.128', '', '-1443.698386'], 'FARNA_hires': ['0.0', '-872.871', '-8.539', '0.0', '5.923', '19.961', '-747.58', '27.616', '-459.461', '1.577', '-250.707', '76.887', '0.0', '445.289', '16.162'], 'RNAscore': 22.3386, 'RASP': ['7.6124', '1672', '0.00455287', '17.922', '4.63967', '-2.22206', '-15133', '103650', '-0.146001', '-14780.3', '57.0142', '-6.18603', '-33784.3', '234432', '-0.144111', '-32408.6', '113.557', '-12.1153', '-92284.3', '798783', '-0.115531', '0', '0', '0'], 'RNAkb': ['2.49331e+04', '2.72272e+04', '1.63951e+04', '4.22693e+01', '0.00000e+00', '0.00000e+00', '-4.54894e-03', '0.00000e+00', '6.85977e+04', '2.82111e-09', '6.85977e+04'], 'RNAkb_all': ['2.49331e+04', '2.72272e+04', '1.63951e+04', '4.22693e+01', '0.00000e+00', '0.00000e+00', '-2.08100e-03', '0.00000e+00', '6.85977e+04', '2.82111e-09', '6.85977e+04'], 'SSAgreement': 'error'} [------------------------------------------------ ] 3 60.0 % 5 10 True 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb {'AnalyzeGeometry': 28.4024, 'eSCORE': 3.55969, 'FARNA': ['-70.017', '-5.705', '-36.143', '-256.825', '-29.623', '-610.664', '42.595', '127.041', '-24.537', '-819.87', '0.0', '0.0', '44.008', '0.0'], 'ClashScore': 120.228656, 'length': 169, 'SimRNA_0': ['0', '-1464.290697', '-663.269', '-182.726', '-1.420', '-799.601516', '-91.632', '-144.041', '-101.731', '-56.902', '-405.296', '', '-1464.290697'], 'FARNA_hires': ['0.0', '-874.072', '-7.208', '0.0', '5.222', '19.167', '-715.955', '29.52', '-450.641', '0.951', '-257.024', '67.567', '-22.892', '434.6', '22.621'], 'RNAscore': 22.365, 'RASP': ['7.5355', '1781', '0.00423105', '18.3236', '4.49746', '-2.39872', '-15402', '110463', '-0.139432', '-14865.6', '62.8509', '-8.53522', '-35649.2', '247254', '-0.14418', '-34034.3', '113.388', '-14.2423', '-90804.7', '851891', '-0.106592', '0', '0', '0'], 'RNAkb': ['2.71273e+04', '2.64315e+04', '1.66022e+04', '5.32367e+01', '0.00000e+00', '0.00000e+00', '-4.91694e-03', '0.00000e+00', '7.02143e+04', '2.89043e-09', '7.02143e+04'], 'RNAkb_all': ['2.71273e+04', '2.64315e+04', '1.66022e+04', '5.32367e+01', '0.00000e+00', '0.00000e+00', '-2.12927e-03', '0.00000e+00', '7.02143e+04', '2.89043e-09', '7.02143e+04'], 'SSAgreement': 'error'} [---------------------------------------------------------------- ] 4 80.0 % 5 10 True 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb {'AnalyzeGeometry': 23.0769, 'eSCORE': 3.63894, 'FARNA': ['-70.995', '-5.424', '-40.233', '-268.956', '-33.928', '-617.531', '52.907', '127.721', '-20.906', '-831.256', '0.0', '0.0', '46.089', '0.0'], 'ClashScore': 129.977876, 'length': 169, 'SimRNA_0': ['0', '-1470.143287', '-674.058', '-175.326', '-1.537', '-794.548793', '-84.771', '-141.813', '-110.937', '-64.226', '-392.801', '', '-1470.143287'], 'FARNA_hires': ['0.0', '-659.552', '-4.06', '0.0', '5.439', '20.723', '-416.187', '40.473', '-394.92', '2.334', '-281.74', '45.093', '-46.631', '345.879', '24.046'], 'RNAscore': 22.3566, 'RASP': ['6.8011', '1748', '0.00389079', '17.1626', '4.58724', '-2.25877', '-15173', '107506', '-0.141136', '-14841.9', '56.991', '-5.80837', '-35120.9', '242041', '-0.145103', '-34003.5', '114.644', '-9.74656', '-95201.1', '835550', '-0.113938', '0', '0', '0'], 'RNAkb': ['4.31740e+04', '2.99281e+04', '1.63453e+04', '4.36791e+01', '0.00000e+00', '0.00000e+00', '-4.85345e-03', '0.00000e+00', '8.94910e+04', '3.26969e-09', '8.94910e+04'], 'RNAkb_all': ['4.31740e+04', '2.99281e+04', '1.63453e+04', '4.36791e+01', '0.00000e+00', '0.00000e+00', '-2.16040e-03', '0.00000e+00', '8.94910e+04', '3.26969e-09', '8.94910e+04'], 'SSAgreement': 'error'} [--------------------------------------------------------------------------------] 5 100.0 % 5 10 True 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb {'AnalyzeGeometry': 24.2604, 'eSCORE': 3.44879, 'FARNA': ['-66.668', '-0.2', '-47.144', '-239.943', '-38.17', '-624.132', '25.043', '111.376', '-20.549', '-857.145', '0.0', '0.0', '43.242', '0.0'], 'ClashScore': 138.032847, 'length': 169, 'SimRNA_0': ['0', '-1392.274948', '-600.758', '-167.055', '-1.900', '-789.616813', '-85.472', '-146.596', '-96.946', '-62.303', '-398.300', '', '-1392.274948'], 'FARNA_hires': ['0.0', '-324.172', '-4.926', '0.0', '5.521', '16.936', '-33.862', '75.303', '-405.381', '12.679', '-325.475', '47.415', '-62.903', '325.485', '25.036'], 'RNAscore': 22.2066, 'RASP': ['5.0088', '1741', '0.00287697', '17.5356', '4.70195', '-2.66416', '-14946.7', '108587', '-0.137647', '-14468.7', '65.9115', '-7.25309', '-34496.7', '243938', '-0.141416', '-32948.8', '110.128', '-14.0559', '-92832.9', '831851', '-0.111598', '0', '0', '0'], 'RNAkb': ['4.28006e+04', '2.39718e+04', '1.60926e+04', '2.93046e+01', '0.00000e+00', '0.00000e+00', '-4.91905e-03', '0.00000e+00', '8.28943e+04', '3.25144e-09', '8.28943e+04'], 'RNAkb_all': ['4.28006e+04', '2.39718e+04', '1.60926e+04', '2.93046e+01', '0.00000e+00', '0.00000e+00', '-2.11127e-03', '0.00000e+00', '8.28943e+04', '3.25144e-09', '8.28943e+04'], 'SSAgreement': 'error'} Cmd: mqaprna.py -s /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/ss.txt -m 6 -f -o /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_raw.csv input/1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb input/1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb input/1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb input/1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb input/1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb Execution time: 0:23:22.356 process: 6 start: 05:55:18 end: 06:18:40 Output: /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_raw.csv logging: /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_raw.log logging wrappers /home/mqapRNA/mqaprna_env/log/ in: /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_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/tmp5vGm1q JVM stdout: /tmp/tmp5vGm1q/h2o_magnus_started_from_python.out JVM stderr: /tmp/tmp5vGm1q/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 (6 months and 19 days)! Please download and install the latest version from http://h2o.ai/download/ -------------------------- ------------------------------ H2O cluster uptime: 03 secs H2O cluster version: 3.10.4.5 H2O cluster version age: 6 months and 19 days !!! H2O cluster name: H2O_from_python_magnus_0jkst6 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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---------------------- -------------------- ----------------- ---------------- ----------------- ---------------------- ------------------------ ---------------- --------------------- ----------------- ---------------------- --------------------- ---------------------- ------------------------ 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 132.694 24.8521 -66.116 -0.152 -39.466 -235.914 -31.966 -603.77 24.206 137.245 -21.683 -790.094 0 0 47.523 0 0 -1384.71 -632.758 -165.722 -1.223 -750.727 -77.921 -142.613 -90.627 -61.854 -377.712 nan -1384.71 22.3383 3.49056 43827.9 28848.1 16463.7 56.7931 0 0 -0.00513957 0 89196.5 3.26372e-09 89196.5 error 0 -822.991 -4.038 0 5.918 23.53 -745.862 30.776 -435.388 2.492 -240.715 66.572 -7.603 461.242 20.086 4.3931 1707 0.00257358 16.9506 4.52089 -2.77766 -15060.7 105066 -0.143345 -14579.4 53.2922 -9.03196 -34278.8 238489 -0.143733 -32578.2 107.276 -15.8521 -90824 821165 -0.110604 0 0 0 43827.9 28848.1 16463.7 56.7931 0 0 -0.00213523 0 89196.5 3.26372e-09 89196.5 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 131.87 24.8521 -69.208 -0.295 -42.498 -265.265 -35.597 -614.158 38.255 145.464 -22.42 -820.013 0 0 45.708 0 0 -1443.7 -686.942 -184.044 -2.091 -754.665 -58.138 -139.375 -88.537 -70.487 -398.128 nan -1443.7 22.3386 3.55555 24933.1 27227.2 16395.1 42.2693 0 0 -0.00454894 0 68597.7 2.82111e-09 68597.7 error 0 -872.871 -8.539 0 5.923 19.961 -747.58 27.616 -459.461 1.577 -250.707 76.887 0 445.289 16.162 7.6124 1672 0.00455287 17.922 4.63967 -2.22206 -15133 103650 -0.146001 -14780.3 57.0142 -6.18603 -33784.3 234432 -0.144111 -32408.6 113.557 -12.1153 -92284.3 798783 -0.115531 0 0 0 24933.1 27227.2 16395.1 42.2693 0 0 -0.002081 0 68597.7 2.82111e-09 68597.7 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 120.229 28.4024 -70.017 -5.705 -36.143 -256.825 -29.623 -610.664 42.595 127.041 -24.537 -819.87 0 0 44.008 0 0 -1464.29 -663.269 -182.726 -1.42 -799.602 -91.632 -144.041 -101.731 -56.902 -405.296 nan -1464.29 22.365 3.55969 27127.3 26431.5 16602.2 53.2367 0 0 -0.00491694 0 70214.3 2.89043e-09 70214.3 error 0 -874.072 -7.208 0 5.222 19.167 -715.955 29.52 -450.641 0.951 -257.024 67.567 -22.892 434.6 22.621 7.5355 1781 0.00423105 18.3236 4.49746 -2.39872 -15402 110463 -0.139432 -14865.6 62.8509 -8.53522 -35649.2 247254 -0.14418 -34034.3 113.388 -14.2423 -90804.7 851891 -0.106592 0 0 0 27127.3 26431.5 16602.2 53.2367 0 0 -0.00212927 0 70214.3 2.89043e-09 70214.3 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 129.978 23.0769 -70.995 -5.424 -40.233 -268.956 -33.928 -617.531 52.907 127.721 -20.906 -831.256 0 0 46.089 0 0 -1470.14 -674.058 -175.326 -1.537 -794.549 -84.771 -141.813 -110.937 -64.226 -392.801 nan -1470.14 22.3566 3.63894 43174 29928.1 16345.3 43.6791 0 0 -0.00485345 0 89491 3.26969e-09 89491 error 0 -659.552 -4.06 0 5.439 20.723 -416.187 40.473 -394.92 2.334 -281.74 45.093 -46.631 345.879 24.046 6.8011 1748 0.00389079 17.1626 4.58724 -2.25877 -15173 107506 -0.141136 -14841.9 56.991 -5.80837 -35120.9 242041 -0.145103 -34003.5 114.644 -9.74656 -95201.1 835550 -0.113938 0 0 0 43174 29928.1 16345.3 43.6791 0 0 -0.0021604 0 89491 3.26969e-09 89491 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 138.033 24.2604 -66.668 -0.2 -47.144 -239.943 -38.17 -624.132 25.043 111.376 -20.549 -857.145 0 0 43.242 0 0 -1392.27 -600.758 -167.055 -1.9 -789.617 -85.472 -146.596 -96.946 -62.303 -398.3 nan -1392.27 22.2066 3.44879 42800.6 23971.8 16092.6 29.3046 0 0 -0.00491905 0 82894.3 3.25144e-09 82894.3 error 0 -324.172 -4.926 0 5.521 16.936 -33.862 75.303 -405.381 12.679 -325.475 47.415 -62.903 325.485 25.036 5.0088 1741 0.00287697 17.5356 4.70195 -2.66416 -14946.7 108587 -0.137647 -14468.7 65.9115 -7.25309 -34496.7 243938 -0.141416 -32948.8 110.128 -14.0559 -92832.9 831851 -0.111598 0 0 0 42800.6 23971.8 16092.6 29.3046 0 0 -0.00211127 0 82894.3 3.25144e-09 82894.3 [5 rows x 94 columns] deeplearning prediction progress: [#######################################] 100% deeplearning prediction progress: [#######################################] 100% mqapRNA --------- 0.764514 1.01261 0.933939 1.30397 1.24802 [5 rows x 1 column] fn -------------------------------------------------- 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb [5 rows x 1 column] Exporting to /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_raw_mqapRNA.csv Export File progress: [###################################################] 100% clash_score \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 132.69 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 120.23 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 131.87 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 138.03 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 129.98 analyze_geometry \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 24.85 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 28.40 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 24.85 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 24.26 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 23.08 farna_rna_base_axis \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -66.12 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -70.02 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -69.21 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -66.67 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -71.00 farna_rna_backbone_backbone \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -0.15 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -5.70 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -0.30 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -0.20 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -5.42 farna_rna_base_stack_axis \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -39.47 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -36.14 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -42.50 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -47.14 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -40.23 farna_rna_base_stagger \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -235.91 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -256.82 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -265.26 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -239.94 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -268.96 farna_rna_base_stack \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -31.97 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -29.62 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -35.60 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -38.17 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -33.93 farna_rna_base_pair \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -603.77 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -610.66 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -614.16 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -624.13 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -617.53 farna_rna_repulsive \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 24.21 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 42.60 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 38.26 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 25.04 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 52.91 farna_rna_vdw ... \ fn ... 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 137.24 ... 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 127.04 ... 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 145.46 ... 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 111.38 ... 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 127.72 ... rnakb_proper_dih_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 16463.7 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 16602.2 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 16395.1 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 16092.6 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 16345.3 rnakb_improper_dih_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 56.79 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 53.24 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 42.27 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 29.30 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 43.68 rnakb_lj14_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 0 rnakb_coulomb14_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 0 rnakb_lj_sr_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb -0.0 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb -0.0 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb -0.0 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb -0.0 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb -0.0 rnakb_coulomb_sr_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 0 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 0 rnakb_potential_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 89196.5 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 70214.3 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 68597.7 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 82894.3 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 89491.0 rnakb_kinetic_en_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0.0 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0.0 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 0.0 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 0.0 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 0.0 rnakb_total_energy_all \ fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 89196.5 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 70214.3 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 68597.7 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 82894.3 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 89491.0 mqapRNA fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0.76 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0.93 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 1.01 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 1.25 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 1.30 [5 rows x 94 columns] mqapRNA fn 1731-2a391399_ALL_thrs16.90A_clust02-000001_AA.pdb 0.76 1731-2a391399_ALL_thrs16.90A_clust05-000001_AA.pdb 0.93 1731-2a391399_ALL_thrs16.90A_clust04-000001_AA.pdb 1.01 1731-2a391399_ALL_thrs16.90A_clust03-000001_AA.pdb 1.25 1731-2a391399_ALL_thrs16.90A_clust01-000001_AA.pdb 1.30 saved /home/mqapRNA/mqapRNAweb/media/jobs/49993bf9-7a0e-4cbe-b1a9-94ea92534827/49993bf_mqapRNA.csv H2O session _sid_baae closed.