mqaprna.py ver: f69479e-dirty start 2017-12-02 16:25:27 -------------------------- ---------------------------------------------------- Seq ss fn /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/ss.txt Output csv /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_raw.csv Input files #5 ['input/UR19_1704_DP_cl1.pdb', 'input/UR19_1704_DP_cl2.pdb', 'input/UR19_1704_DP_cl3.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 UCACGUUCACCUCGUUUUCAGCGAGGCGCAGUUCGACUCAGGCCAUGGAACGGGGACCUGAG ref_ss .....(((.(((((.......))))).).)).....((((((((.........)).)))))) to ignore 0 [] files to analyze: 5 ['input/UR19_1704_DP_cl1.pdb', 'input/UR19_1704_DP_cl2.pdb', 'input/UR19_1704_DP_cl3.pdb', 'input/UR19_1704_DP_cl4.pdb', 'input/UR19_1704_DP_cl5.pdb'] -------------------------------------------------------------------------------- [---------------- ] 1 20.0 % 5 10 True UR19_1704_DP_cl1.pdb {'AnalyzeGeometry': 33.871, 'eSCORE': 1.19989, 'FARNA': ['-25.051', '-1.159', '-15.536', '-98.748', '-14.772', '-235.221', '20.177', '50.534', '-10.136', '-311.526', '0.0', '0.0', '18.385', '0.0'], 'ClashScore': 144.076305, 'length': 62, 'SimRNA_0': ['0', '-457.528412', '-203.155', '-38.332', '-0.844', '-253.529673', '-25.143', '-51.820', '-31.762', '-22.517', '-122.288', '', '-457.528412'], 'FARNA_hires': ['0.0', '-277.999', '-1.35', '0.0', '2.282', '9.274', '-249.281', '10.129', '-152.559', '0.95', '-86.533', '25.586', '-4.882', '161.57', '6.814'], 'RNAscore': 18.197, 'RASP': ['1.8344', '635', '0.00288882', '5.09492', '2.71269', '-1.20195', '-5061.81', '38865', '-0.130241', '-4929.64', '34.6926', '-3.80986', '-10809.5', '88376', '-0.122313', '-10244.4', '73.3738', '-7.70181', '-27052.8', '299857', '-0.090219', '0', '0', '0'], 'RNAkb': ['1.92876e+04', '1.02369e+04', '6.07698e+03', '1.52060e+01', '0.00000e+00', '0.00000e+00', '-7.22292e-04', '0.00000e+00', '3.56167e+04', '1.26687e-09', '3.56167e+04'], 'RNAkb_all': ['1.92876e+04', '1.02369e+04', '6.07698e+03', '1.52060e+01', '0.00000e+00', '0.00000e+00', '-4.40883e-04', '0.00000e+00', '3.56167e+04', '1.26687e-09', '3.56167e+04'], 'SSAgreement': 'error'} [-------------------------------- ] 2 40.0 % 5 10 True UR19_1704_DP_cl5.pdb {'AnalyzeGeometry': 27.4194, 'eSCORE': 1.16396, 'FARNA': ['-25.296', '-0.156', '-17.098', '-84.778', '-14.032', '-233.347', '13.776', '71.648', '-28.118', '-298.938', '0.0', '0.0', '18.463', '0.0'], 'ClashScore': 152.687092, 'length': 62, 'SimRNA_0': ['0', '-423.697234', '-202.936', '-43.704', '0.205', '-220.966417', '6.044', '-53.304', '-26.384', '-24.072', '-123.250', '', '-423.697234'], 'FARNA_hires': ['0.0', '-322.321', '-1.477', '0.0', '2.054', '16.188', '-296.746', '9.41', '-151.01', '0.201', '-84.258', '16.801', '-6.87', '160.779', '12.608'], 'RNAscore': 20.1359, 'RASP': ['4.7734', '633', '0.00754092', '8.23976', '3.07771', '-1.12628', '-4680.48', '38905', '-0.120305', '-4514.98', '35.6607', '-4.64071', '-10299.9', '89699', '-0.114828', '-9607.46', '89.5199', '-7.73521', '-22744.2', '320436', '-0.0709788', '0', '0', '0'], 'RNAkb': ['1.41448e+04', '1.23384e+04', '5.92446e+03', '1.58104e+01', '0.00000e+00', '0.00000e+00', '-4.24215e-04', '0.00000e+00', '3.24235e+04', '1.11725e-09', '3.24235e+04'], 'RNAkb_all': ['1.41448e+04', '1.23384e+04', '5.92446e+03', '1.58104e+01', '0.00000e+00', '0.00000e+00', '-4.62526e-04', '0.00000e+00', '3.24235e+04', '1.11725e-09', '3.24235e+04'], 'SSAgreement': 'error'} [------------------------------------------------ ] 3 60.0 % 5 10 True UR19_1704_DP_cl2.pdb {'AnalyzeGeometry': 25.8065, 'eSCORE': 1.21318, 'FARNA': ['-25.226', '-0.337', '-18.07', '-91.996', '-15.225', '-223.594', '41.665', '56.857', '-12.474', '-270.588', '0.0', '0.0', '17.812', '0.0'], 'ClashScore': 140.554156, 'length': 62, 'SimRNA_0': ['0', '-458.109238', '-216.326', '-51.771', '1.029', '-242.812361', '-36.296', '-50.086', '-32.307', '-21.766', '-102.357', '', '-458.109238'], 'FARNA_hires': ['0.0', '-256.524', '-2.607', '0.0', '2.032', '6.908', '-206.68', '12.266', '-139.646', '1.605', '-90.704', '14.495', '-4.721', '137.527', '13.002'], 'RNAscore': 19.0082, 'RASP': ['2.2994', '670', '0.00343194', '7.76418', '3.38413', '-1.61482', '-4720.09', '40390', '-0.116863', '-4510.47', '37.5283', '-5.5858', '-10300.4', '92851', '-0.110935', '-9624.62', '81.6145', '-8.28018', '-25649.4', '323082', '-0.0793898', '0', '0', '0'], 'RNAkb': ['2.10072e+04', '1.36657e+04', '6.23417e+03', '3.07671e+01', '0.00000e+00', '0.00000e+00', '-6.69163e-04', '0.00000e+00', '4.09378e+04', '1.33545e-09', '4.09378e+04'], 'RNAkb_all': ['2.10072e+04', '1.36657e+04', '6.23417e+03', '3.07671e+01', '0.00000e+00', '0.00000e+00', '-4.45944e-04', '0.00000e+00', '4.09378e+04', '1.33545e-09', '4.09378e+04'], 'SSAgreement': 'error'} [---------------------------------------------------------------- ] 4 80.0 % 5 10 True UR19_1704_DP_cl4.pdb {'AnalyzeGeometry': 22.5806, 'eSCORE': 1.21836, 'FARNA': ['-22.892', '-5.387', '-16.414', '-88.139', '-13.085', '-226.017', '42.486', '63.463', '-18.977', '-267.022', '0.0', '0.0', '17.94', '0.0'], 'ClashScore': 132.123046, 'length': 62, 'SimRNA_0': ['0', '-476.405757', '-223.195', '-62.867', '-0.943', '-252.268422', '-21.355', '-53.864', '-33.674', '-30.233', '-113.142', '', '-476.405757'], 'FARNA_hires': ['0.0', '-335.682', '-1.256', '0.0', '1.839', '6.562', '-290.807', '11.563', '-147.351', '2.878', '-88.174', '14.178', '-15.052', '160.496', '9.441'], 'RNAscore': 19.0256, 'RASP': ['4.1633', '723', '0.00575837', '5.83336', '2.39723', '-0.696664', '-5070.95', '44123', '-0.114928', '-4908.58', '37.9899', '-4.27412', '-11620.6', '100707', '-0.115391', '-11033.4', '75.651', '-7.76237', '-28022.8', '356929', '-0.0785109', '0', '0', '0'], 'RNAkb': ['3.04804e+04', '1.18378e+04', '5.86571e+03', '1.69858e+01', '0.00000e+00', '0.00000e+00', '-4.39396e-04', '0.00000e+00', '4.82009e+04', '1.54040e-09', '4.82009e+04'], 'RNAkb_all': ['3.04804e+04', '1.18378e+04', '5.86571e+03', '1.69858e+01', '0.00000e+00', '0.00000e+00', '-3.88239e-04', '0.00000e+00', '4.82009e+04', '1.54040e-09', '4.82009e+04'], 'SSAgreement': 'error'} [--------------------------------------------------------------------------------] 5 100.0 % 5 10 True UR19_1704_DP_cl3.pdb {'AnalyzeGeometry': 29.0323, 'eSCORE': 1.20106, 'FARNA': ['-24.609', '-2.383', '-18.07', '-80.559', '-15.428', '-229.702', '30.148', '46.662', '-16.669', '-293.471', '0.0', '0.0', '17.139', '0.0'], 'ClashScore': 144.934804, 'length': 62, 'SimRNA_0': ['0', '-433.793817', '-197.012', '-57.874', '-0.899', '-235.882616', '-23.569', '-50.827', '-38.519', '-20.989', '-101.978', '', '-433.793817'], 'FARNA_hires': ['0.0', '-333.903', '-2.043', '0.0', '2.026', '7.601', '-269.463', '11.335', '-153.417', '1.8', '-93.104', '15.187', '-9.52', '143.44', '12.254'], 'RNAscore': 19.3145, 'RASP': ['2.1684', '712', '0.00304551', '8.9311', '3.80104', '-1.77917', '-4819.28', '43141', '-0.11171', '-4642.86', '41.7117', '-4.22947', '-11304.9', '99230', '-0.113926', '-10661.1', '79.011', '-8.14707', '-27220.8', '354404', '-0.0768073', '0', '0', '0'], 'RNAkb': ['2.06519e+04', '1.20625e+04', '6.02299e+03', '2.15465e+01', '0.00000e+00', '0.00000e+00', '8.76059e-05', '0.00000e+00', '3.87590e+04', '1.28881e-09', '3.87590e+04'], 'RNAkb_all': ['2.06519e+04', '1.20625e+04', '6.02299e+03', '2.15465e+01', '0.00000e+00', '0.00000e+00', '-4.76914e-04', '0.00000e+00', '3.87590e+04', '1.28881e-09', '3.87590e+04'], 'SSAgreement': 'error'} Cmd: mqaprna.py -s /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/ss.txt -m 6 -f -o /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_raw.csv input/UR19_1704_DP_cl1.pdb input/UR19_1704_DP_cl2.pdb input/UR19_1704_DP_cl3.pdb input/UR19_1704_DP_cl4.pdb input/UR19_1704_DP_cl5.pdb Execution time: 0:03:49.597 process: 6 start: 16:25:27 end: 16:29:16 Output: /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_raw.csv logging: /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_raw.log logging wrappers /home/mqapRNA/mqaprna_env/log/ in: /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_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/tmpUVXdwv JVM stdout: /tmp/tmpUVXdwv/h2o_magnus_started_from_python.out JVM stderr: /tmp/tmpUVXdwv/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 (7 months and 12 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: 7 months and 12 days !!! H2O cluster name: H2O_from_python_magnus_mlhauu 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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----------------- ---------------- ----------------- ---------------------- ------------------------ ---------------- --------------------- ----------------- ---------------------- --------------------- ---------------------- ------------------------ UR19_1704_DP_cl1.pdb 144.076 33.871 -25.051 -1.159 -15.536 -98.748 -14.772 -235.221 20.177 50.534 -10.136 -311.526 0 0 18.385 0 0 -457.528 -203.155 -38.332 -0.844 -253.53 -25.143 -51.82 -31.762 -22.517 -122.288 nan -457.528 18.197 1.19989 19287.6 10236.9 6076.98 15.206 0 0 -0.000722292 0 35616.7 1.26687e-09 35616.7 error 0 -277.999 -1.35 0 2.282 9.274 -249.281 10.129 -152.559 0.95 -86.533 25.586 -4.882 161.57 6.814 1.8344 635 0.00288882 5.09492 2.71269 -1.20195 -5061.81 38865 -0.130241 -4929.64 34.6926 -3.80986 -10809.5 88376 -0.122313 -10244.4 73.3738 -7.70181 -27052.8 299857 -0.090219 0 0 0 19287.6 10236.9 6076.98 15.206 0 0 -0.000440883 0 35616.7 1.26687e-09 35616.7 UR19_1704_DP_cl5.pdb 152.687 27.4194 -25.296 -0.156 -17.098 -84.778 -14.032 -233.347 13.776 71.648 -28.118 -298.938 0 0 18.463 0 0 -423.697 -202.936 -43.704 0.205 -220.966 6.044 -53.304 -26.384 -24.072 -123.25 nan -423.697 20.1359 1.16396 14144.8 12338.4 5924.46 15.8104 0 0 -0.000424215 0 32423.5 1.11725e-09 32423.5 error 0 -322.321 -1.477 0 2.054 16.188 -296.746 9.41 -151.01 0.201 -84.258 16.801 -6.87 160.779 12.608 4.7734 633 0.00754092 8.23976 3.07771 -1.12628 -4680.48 38905 -0.120305 -4514.98 35.6607 -4.64071 -10299.9 89699 -0.114828 -9607.46 89.5199 -7.73521 -22744.2 320436 -0.0709788 0 0 0 14144.8 12338.4 5924.46 15.8104 0 0 -0.000462526 0 32423.5 1.11725e-09 32423.5 UR19_1704_DP_cl2.pdb 140.554 25.8065 -25.226 -0.337 -18.07 -91.996 -15.225 -223.594 41.665 56.857 -12.474 -270.588 0 0 17.812 0 0 -458.109 -216.326 -51.771 1.029 -242.812 -36.296 -50.086 -32.307 -21.766 -102.357 nan -458.109 19.0082 1.21318 21007.2 13665.7 6234.17 30.7671 0 0 -0.000669163 0 40937.8 1.33545e-09 40937.8 error 0 -256.524 -2.607 0 2.032 6.908 -206.68 12.266 -139.646 1.605 -90.704 14.495 -4.721 137.527 13.002 2.2994 670 0.00343194 7.76418 3.38413 -1.61482 -4720.09 40390 -0.116863 -4510.47 37.5283 -5.5858 -10300.4 92851 -0.110935 -9624.62 81.6145 -8.28018 -25649.4 323082 -0.0793898 0 0 0 21007.2 13665.7 6234.17 30.7671 0 0 -0.000445944 0 40937.8 1.33545e-09 40937.8 UR19_1704_DP_cl4.pdb 132.123 22.5806 -22.892 -5.387 -16.414 -88.139 -13.085 -226.017 42.486 63.463 -18.977 -267.022 0 0 17.94 0 0 -476.406 -223.195 -62.867 -0.943 -252.268 -21.355 -53.864 -33.674 -30.233 -113.142 nan -476.406 19.0256 1.21836 30480.4 11837.8 5865.71 16.9858 0 0 -0.000439396 0 48200.9 1.5404e-09 48200.9 error 0 -335.682 -1.256 0 1.839 6.562 -290.807 11.563 -147.351 2.878 -88.174 14.178 -15.052 160.496 9.441 4.1633 723 0.00575837 5.83336 2.39723 -0.696664 -5070.95 44123 -0.114928 -4908.58 37.9899 -4.27412 -11620.6 100707 -0.115391 -11033.4 75.651 -7.76237 -28022.8 356929 -0.0785109 0 0 0 30480.4 11837.8 5865.71 16.9858 0 0 -0.000388239 0 48200.9 1.5404e-09 48200.9 UR19_1704_DP_cl3.pdb 144.935 29.0323 -24.609 -2.383 -18.07 -80.559 -15.428 -229.702 30.148 46.662 -16.669 -293.471 0 0 17.139 0 0 -433.794 -197.012 -57.874 -0.899 -235.883 -23.569 -50.827 -38.519 -20.989 -101.978 nan -433.794 19.3145 1.20106 20651.9 12062.5 6022.99 21.5465 0 0 8.76059e-05 0 38759 1.28881e-09 38759 error 0 -333.903 -2.043 0 2.026 7.601 -269.463 11.335 -153.417 1.8 -93.104 15.187 -9.52 143.44 12.254 2.1684 712 0.00304551 8.9311 3.80104 -1.77917 -4819.28 43141 -0.11171 -4642.86 41.7117 -4.22947 -11304.9 99230 -0.113926 -10661.1 79.011 -8.14707 -27220.8 354404 -0.0768073 0 0 0 20651.9 12062.5 6022.99 21.5465 0 0 -0.000476914 0 38759 1.28881e-09 38759 [5 rows x 94 columns] deeplearning prediction progress: [#######################################] 100% deeplearning prediction progress: [#######################################] 100% mqapRNA --------- 1.17344 0.902828 1.39207 1.29042 1.0904 [5 rows x 1 column] fn -------------------- UR19_1704_DP_cl1.pdb UR19_1704_DP_cl5.pdb UR19_1704_DP_cl2.pdb UR19_1704_DP_cl4.pdb UR19_1704_DP_cl3.pdb [5 rows x 1 column] Exporting to /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_raw_mqapRNA.csv Export File progress: [###################################################] 100% clash_score analyze_geometry farna_rna_base_axis \ fn UR19_1704_DP_cl5.pdb 152.69 27.42 -25.30 UR19_1704_DP_cl3.pdb 144.93 29.03 -24.61 UR19_1704_DP_cl1.pdb 144.08 33.87 -25.05 UR19_1704_DP_cl4.pdb 132.12 22.58 -22.89 UR19_1704_DP_cl2.pdb 140.55 25.81 -25.23 farna_rna_backbone_backbone farna_rna_base_stack_axis \ fn UR19_1704_DP_cl5.pdb -0.16 -17.10 UR19_1704_DP_cl3.pdb -2.38 -18.07 UR19_1704_DP_cl1.pdb -1.16 -15.54 UR19_1704_DP_cl4.pdb -5.39 -16.41 UR19_1704_DP_cl2.pdb -0.34 -18.07 farna_rna_base_stagger farna_rna_base_stack \ fn UR19_1704_DP_cl5.pdb -84.78 -14.03 UR19_1704_DP_cl3.pdb -80.56 -15.43 UR19_1704_DP_cl1.pdb -98.75 -14.77 UR19_1704_DP_cl4.pdb -88.14 -13.08 UR19_1704_DP_cl2.pdb -92.00 -15.22 farna_rna_base_pair farna_rna_repulsive farna_rna_vdw \ fn UR19_1704_DP_cl5.pdb -233.35 13.78 71.65 UR19_1704_DP_cl3.pdb -229.70 30.15 46.66 UR19_1704_DP_cl1.pdb -235.22 20.18 50.53 UR19_1704_DP_cl4.pdb -226.02 42.49 63.46 UR19_1704_DP_cl2.pdb -223.59 41.66 56.86 ... rnakb_proper_dih_all rnakb_improper_dih_all \ fn ... UR19_1704_DP_cl5.pdb ... 5924.46 15.81 UR19_1704_DP_cl3.pdb ... 6022.99 21.55 UR19_1704_DP_cl1.pdb ... 6076.98 15.21 UR19_1704_DP_cl4.pdb ... 5865.71 16.99 UR19_1704_DP_cl2.pdb ... 6234.17 30.77 rnakb_lj14_all rnakb_coulomb14_all rnakb_lj_sr_all \ fn UR19_1704_DP_cl5.pdb 0 0 -0.0 UR19_1704_DP_cl3.pdb 0 0 -0.0 UR19_1704_DP_cl1.pdb 0 0 -0.0 UR19_1704_DP_cl4.pdb 0 0 -0.0 UR19_1704_DP_cl2.pdb 0 0 -0.0 rnakb_coulomb_sr_all rnakb_potential_all \ fn UR19_1704_DP_cl5.pdb 0 32423.5 UR19_1704_DP_cl3.pdb 0 38759.0 UR19_1704_DP_cl1.pdb 0 35616.7 UR19_1704_DP_cl4.pdb 0 48200.9 UR19_1704_DP_cl2.pdb 0 40937.8 rnakb_kinetic_en_all rnakb_total_energy_all mqapRNA fn UR19_1704_DP_cl5.pdb 0.0 32423.5 0.90 UR19_1704_DP_cl3.pdb 0.0 38759.0 1.09 UR19_1704_DP_cl1.pdb 0.0 35616.7 1.17 UR19_1704_DP_cl4.pdb 0.0 48200.9 1.29 UR19_1704_DP_cl2.pdb 0.0 40937.8 1.39 [5 rows x 94 columns] mqapRNA fn UR19_1704_DP_cl5.pdb 0.90 UR19_1704_DP_cl3.pdb 1.09 UR19_1704_DP_cl1.pdb 1.17 UR19_1704_DP_cl4.pdb 1.29 UR19_1704_DP_cl2.pdb 1.39 saved /home/mqapRNA/mqapRNAweb/media/jobs/bbd49803-2787-4507-94ef-7015e15c1ec8/bbd4980_mqapRNA.csv H2O session _sid_8f94 closed.