'## DATA LIST FOR SUPERPOSITION OF MOLECULES USED IN THE PAPER OF FKCOMBU (2014).## ## provided by Takeshi Kawabata (kawabata@protein.osaka-u.ac.jp) ## #COMMAND '/home/takawaba/work/kcombu/src/fpython/mkliginfo.py -L NEU.liglist -of NEU_ligands.txt -proname NEU' #DATE '2014/05/01 14:45:40' #[1:receptor_protein_name] #[2:ligand_filename] [3:PDB_ID] [4:ligand 3-letter name] [5:ligand author_asym_id(chain_id)] #[6:ligand author_seq_id] [7:ligand label_asym_id] #[8:protein_filename] [9:protein author_asym_id(chain_id)] [10:protein label_asym_id] #[11:Nheavyatom] [12:Nrotbond] NEU G20_2qwf_1_G_1.pdb 2qwf G20 A 800 G 2qwf_1_A_1.pdb A A 24 9 NEU GNA_2qwe_1_G_1.pdb 2qwe GNA A 800 G 2qwe_1_A_1.pdb A A 23 8 NEU DAN_2qwc_1_G_1.pdb 2qwc DAN A 800 G 2qwc_1_A_1.pdb A A 20 6 NEU 49A_1f8e_1_H_1.pdb 1f8e 49A A 0 H 1f8e_1_A_1.pdb A A 20 6 NEU 9AM_1f8d_1_H_1.pdb 1f8d 9AM A 0 H 1f8d_1_A_1.pdb A A 20 6 NEU G39_2qwh_1_E_1.pdb 2qwh G39 A 800 E 2qwh_1_A_1.pdb A A 20 7 NEU SIA_2c4a_1_B_1.pdb 2c4a SIA A 1469 B 2c4a_1_A_1.pdb A A 21 6 NEU ABW_1xog_1_F_1.pdb 1xog ABW A 1000 F 1xog_1_A_1.pdb A A 21 8 NEU ZGE_3w09_1_L_1.pdb 3w09 ZGE A 520 L 3w09_1_A_1.pdb A A 24 8 NEU 4AM_1f8c_1_H_1.pdb 1f8c 4AM A 4 H 1f8c_1_A_1.pdb A A 20 6 NEU DPC_1bji_1_G_1.pdb 1bji DPC A 479 G 1bji_1_A_1.pdb A A 28 10 NEU BCZ_1l7f_1_G_1.pdb 1l7f BCZ A 801 G 1l7f_1_A_1.pdb A A 23 9 NEU 3LV_4dgr_1_I_1.pdb 4dgr 3LV A 488 I 4dgr_1_A_1.pdb A A 27 14 NEU G28_2qwg_1_G_1.pdb 2qwg G28 A 800 G 2qwg_1_A_1.pdb A A 21 7 NEU ZMR_1nnc_1_G_1.pdb 1nnc ZMR A 479 G 1nnc_1_A_1.pdb A A 23 8 NEU ABX_1xoe_1_F_1.pdb 1xoe ABX A 500 F 1xoe_1_A_1.pdb A A 21 8 NEU EQP_1iny_1_G_1.pdb 1iny EQP A 500 G 1iny_1_A_1.pdb A A 21 12 '