***Start*** ***Start*** Calculate T6S0525 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S0525.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T6S0525_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -969783720 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T8245 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8245.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8245_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 880523744 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2876 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2876.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2876_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -430663988 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T7472 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7472.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7472_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 285864983 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3149 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3149.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3149_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1018302606 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3342 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3342.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3342_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -920262061 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T7036 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7036.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7036_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1269107660 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1774 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1774.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1774_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2001550089 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1369 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1369.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1369_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -852394679 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T1016 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1016.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T1016_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -115973440 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1649 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1649.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1649_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1094360240 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5074 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5074.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5074_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1602123140 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2816 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2816.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2816_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1569592116 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T0878 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0878.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T0878_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -144452174 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T5774 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5774.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5774_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1617828568 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1287 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1287.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1944673492 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T0729 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T0729.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T0729_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1232098846 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1465 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1465.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1465_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 189072976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0647 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0647.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4S0647_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1530339660 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3364 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3364.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3364_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -113143518 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T8145 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8145.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8145_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1934447198 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T20003 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T20003.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T20003_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1498125008 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1969 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1969.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1969_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -789525236 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4518 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4518.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4518_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -17268864 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1598 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1598.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1598_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1728715176 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3802 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3802.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3802_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -2046826600 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S1529 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S1529.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T6S1529_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1845606135 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5647 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5647.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5647_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -141913433 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1658 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1658.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4S1658_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 566697990 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 Writing output ... done. ***Start*** Calculate T9113 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T9113.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T9113_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1934433962 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TJS0311 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TJS0311.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TJS0311_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1643959921 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3158 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3158.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3158_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -919428312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1054 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1054.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1054_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -210812123 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5098 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5098.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5098_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 557489132 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1517 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1517.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1517_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -935082612 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0733 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0733.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S0733_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -178714666 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3780 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3780.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3780_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1199024239 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate TN5263 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN5263.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN5263_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -417939220 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S2073 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S2073.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S2073_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 366295704 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T7053 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7053.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7053_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1082882716 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T8184 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8184.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8184_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1799470052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T2992 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2992.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2992_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1719218344 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T8277 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8277.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8277_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -994671069 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1172 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1172.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1172_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -68584896 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S0543 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S0543.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S0543_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1121576355 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S0493 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S0493.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2S0493_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1838172670 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2933 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2933.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2933_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1744177608 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6771 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6771.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN6771_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1003702784 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1075 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1075.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T1075_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1579884956 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T2863 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2863.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2863_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1839295847 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T8194 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8194.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8194_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -682439387 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T7992 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7992.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7992_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 156042160 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5744 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5744.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5744_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1855767010 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1028 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1028.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1028_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1127307630 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.6 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1273 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1273.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1273_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1929710674 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3159 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3159.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3159_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1628839568 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2924 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2924.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2924_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -223615908 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T7028 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7028.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7028_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 552574639 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T8293 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8293.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8293_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1564951536 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S2072 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S2072.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3S2072_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1795651052 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T5754 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5754.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5754_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1079114947 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 Writing output ... done. ***Start*** Calculate T13670L ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T13670L.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T13670L_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -346668782 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2347 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2347.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN2347_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 369868079 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3683 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3683.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3683_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1798965258 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T4590 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4590.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4590_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -559447338 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN6778 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN6778.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN6778_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1944482199 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 Writing output ... done. ***Start*** Calculate TMO2787 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TMO2787.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TMO2787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -857738066 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T4115 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4115.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4115_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -145173618 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T4136 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4136.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4136_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 615123416 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate TN2030 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN2030.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN2030_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1347577328 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T4833 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4833.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4833_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2131742491 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T3S0136 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3S0136.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3S0136_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -387434746 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S0867 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S0867.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4S0867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 404688308 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5S1026 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5S1026.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5S1026_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1137145247 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2S1702 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2S1702.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2S1702_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2000872040 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T7914 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T7914.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 11 --size_y 11 --size_z 11 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T7914_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -837132720 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8205 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8205.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8205_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 564140236 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T2853 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2853.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 13 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2853_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1312512792 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T5766 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5766.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5766_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 2037017984 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T3668 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3668.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3668_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1493663218 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3717 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3717.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 12 --size_z 12 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3717_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1489342976 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3325 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3325.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3325_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -776770349 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2775 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2775.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2775_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 829669842 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 Writing output ... done. ***Start*** Calculate T3874 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3874.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3874_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -523502183 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T2807 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2807.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2807_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -821741697 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T4S1335 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T4S1335.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T4S1335_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 591476488 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate TL0005 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TL0005.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TL0005_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1359751312 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T5581 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5581.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 14 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5581_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 815021632 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T5707 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5707.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5707_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1535559609 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T1035 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T1035.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T1035_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1318330599 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate TN1011 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TN1011.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TN1011_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 741698396 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T6S2391 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T6S2391.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T6S2391_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1653220270 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 Writing output ... done. ***Start*** Calculate T8299 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T8299.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 21 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T8299_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -930100320 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 Writing output ... done. ***Start*** Calculate T3867 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3867.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3867_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1921960589 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T2223 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2223.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 15 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2223_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1181507164 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate T2787 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T2787.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T2787_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -460948726 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 Writing output ... done. ***Start*** Calculate T3843 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3843.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 12 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3843_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 478463560 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 Writing output ... done. ***Start*** Calculate T5691 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T5691.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T5691_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 1155636546 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 Writing output ... done. ***Start*** Calculate TQ0287 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/TQ0287.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 18 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/TQ0287_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1516921192 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 Writing output ... done. ***Start*** Calculate T3600 ../program/vina --receptor ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/receptor.pdbqt --ligand ../lib/pdbqt/TCMML_pdbqt/T3600.pdbqt --center_x -11.903 --center_y 22.278 --center_z -17.427 --size_x 17 --size_y 16 --size_z 13 --num_modes 1 --exhaustiveness 8 --out ../dock_file/Xin.Liu@du.edu/bd-screen/20260405222931/screen/T3600_out.pdbqt ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# Detected 16 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -653105081 Performing search ... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** done. Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 Writing output ... done.