{ s_m_m2io_version ::: 1.1.0 } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B198514_1p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[28] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 0.018500 -0.013300 1.721900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 3 -1.159200 0.645600 -2.284800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 16 -0.014300 0.005200 -1.717900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 7 41 -1.094400 0.609400 -3.372200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 8 41 -2.062600 0.131200 -1.957300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 9 41 -1.193700 1.684600 -1.957200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 10 2 3.338000 -0.497400 3.105600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 2 3.004200 -1.683500 3.732900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 12 2 2.167900 -2.588500 3.105700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 13 2 1.663800 -2.309500 1.850100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 14 2 1.997300 -1.120200 1.218500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 15 2 2.836600 -0.213800 1.850000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 1.503100 -0.843700 -0.016800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 31 3.543200 -1.985100 5.077900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 1 0 1 "" 0 18 15 4.280300 -1.188700 5.631200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 19 18 3.249800 -3.029600 5.631500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 20 41 3.987900 0.209900 3.599500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 21 41 1.908900 -3.514400 3.597600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 22 41 1.010900 -3.016900 1.360500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 23 41 3.097400 0.712900 1.360500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 24 3 -1.307000 -2.303200 0.002200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 25 16 -1.475600 -0.884300 0.011400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 41 -2.284600 -2.785300 0.008900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 27 41 -0.762400 -2.598600 -0.894700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 28 41 -0.745400 -2.608100 0.885200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[56] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 6 1 1 1 4 1 16 1 1 1 5 1 25 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 6 1 1 1 11 5 7 1 1 1 12 5 8 1 1 1 13 5 9 1 1 1 14 6 1 1 1 1 15 6 5 1 1 1 16 7 5 1 1 1 17 8 5 1 1 1 18 9 5 1 1 1 19 10 15 2 1 1 20 10 11 1 1 1 21 10 20 1 1 1 22 11 10 1 1 1 23 11 12 2 1 1 24 11 17 1 1 1 25 12 11 2 1 1 26 12 13 1 1 1 27 12 21 1 1 1 28 13 12 1 1 1 29 13 14 2 1 1 30 13 22 1 1 1 31 14 13 2 1 1 32 14 15 1 1 1 33 14 16 1 1 1 34 15 10 2 1 1 35 15 14 1 1 1 36 15 23 1 1 1 37 16 1 1 1 1 38 16 14 1 1 1 39 17 11 1 1 1 40 17 18 2 1 1 41 17 19 1 1 1 42 18 17 2 1 1 43 19 17 1 1 1 44 20 10 1 1 1 45 21 12 1 1 1 46 22 13 1 1 1 47 23 15 1 1 1 48 24 25 1 1 1 49 24 26 1 1 1 50 24 27 1 1 1 51 24 28 1 1 1 52 25 1 1 1 1 53 25 24 1 1 1 54 26 24 1 1 1 55 27 24 1 1 1 56 28 24 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B198514_2p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[28] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 7 41 -1.943700 -1.882000 0.900500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 8 41 -3.368700 -1.269400 0.027400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 9 41 -1.960700 -1.872400 -0.879300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 10 3 -0.022900 -0.009900 -2.643600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 41 -0.023100 -0.622900 -3.544900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 13 41 -0.921200 0.607100 -2.623600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 14 41 0.858500 0.631400 -2.640500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 15 2 1.225100 1.147600 4.266100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 2 0.027000 1.533900 4.838000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 17 2 -1.170800 1.115400 4.288500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 2 -1.173200 0.309800 3.166300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 19 2 0.027600 -0.079200 2.590500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 2 1.228100 0.342100 3.143800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 21 16 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 22 31 0.026600 2.396500 6.040700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 1 0 1 "" 0 23 15 1.081100 2.765500 6.525800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 24 18 -1.028200 2.737400 6.545300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 25 41 2.159200 1.479500 4.694500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 26 41 -2.105300 1.418100 4.737300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 27 41 -2.109000 -0.017100 2.737600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 28 41 2.164200 0.041000 2.697200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[56] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 6 1 1 1 4 1 11 1 1 1 5 1 21 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 6 1 1 1 11 5 7 1 1 1 12 5 8 1 1 1 13 5 9 1 1 1 14 6 1 1 1 1 15 6 5 1 1 1 16 7 5 1 1 1 17 8 5 1 1 1 18 9 5 1 1 1 19 10 11 1 1 1 20 10 12 1 1 1 21 10 13 1 1 1 22 10 14 1 1 1 23 11 1 1 1 1 24 11 10 1 1 1 25 12 10 1 1 1 26 13 10 1 1 1 27 14 10 1 1 1 28 15 20 2 1 1 29 15 16 1 1 1 30 15 25 1 1 1 31 16 15 1 1 1 32 16 17 2 1 1 33 16 22 1 1 1 34 17 16 2 1 1 35 17 18 1 1 1 36 17 26 1 1 1 37 18 17 1 1 1 38 18 19 2 1 1 39 18 27 1 1 1 40 19 18 2 1 1 41 19 20 1 1 1 42 19 21 1 1 1 43 20 15 2 1 1 44 20 19 1 1 1 45 20 28 1 1 1 46 21 1 1 1 1 47 21 19 1 1 1 48 22 16 1 1 1 49 22 23 2 1 1 50 22 24 1 1 1 51 23 22 2 1 1 52 24 22 1 1 1 53 25 15 1 1 1 54 26 17 1 1 1 55 27 18 1 1 1 56 28 20 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B198514_3p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[28] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 0.018500 -0.013300 1.721900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -3.351000 0.498800 -3.081500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 2 -3.319000 1.853700 -3.355300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 7 2 -2.181300 2.590200 -3.081100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 8 2 -1.073500 1.973500 -2.532600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 9 2 -1.103100 0.614200 -2.257000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 10 2 -2.245800 -0.122500 -2.533100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 -0.014300 0.005200 -1.717900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 31 -4.504300 2.516800 -3.943400 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 1 0 1 "" 0 13 15 -5.506900 1.869000 -4.185800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 14 18 -4.477200 3.710300 -4.185000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 15 41 -4.242300 -0.073300 -3.292500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 16 41 -2.158700 3.648300 -3.296200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 17 41 -0.185000 2.549100 -2.318900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 18 41 -2.271400 -1.180800 -2.319100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 19 3 2.022800 -1.134400 1.282200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 16 1.503100 -0.843700 -0.016800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 21 41 1.312800 -1.757100 1.826600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 22 41 2.970200 -1.664400 1.184200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 23 41 2.181800 -0.203600 1.826600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 24 3 -1.307000 -2.303200 0.002200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 25 16 -1.475600 -0.884300 0.011400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 41 -0.762400 -2.598600 -0.894700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 27 41 -0.745400 -2.608100 0.885200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 28 41 -2.284600 -2.785300 0.008900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[56] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 11 1 1 1 4 1 20 1 1 1 5 1 25 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 10 2 1 1 11 5 6 1 1 1 12 5 15 1 1 1 13 6 5 1 1 1 14 6 7 2 1 1 15 6 12 1 1 1 16 7 6 2 1 1 17 7 8 1 1 1 18 7 16 1 1 1 19 8 7 1 1 1 20 8 9 2 1 1 21 8 17 1 1 1 22 9 8 2 1 1 23 9 10 1 1 1 24 9 11 1 1 1 25 10 5 2 1 1 26 10 9 1 1 1 27 10 18 1 1 1 28 11 1 1 1 1 29 11 9 1 1 1 30 12 6 1 1 1 31 12 13 2 1 1 32 12 14 1 1 1 33 13 12 2 1 1 34 14 12 1 1 1 35 15 5 1 1 1 36 16 7 1 1 1 37 17 8 1 1 1 38 18 10 1 1 1 39 19 20 1 1 1 40 19 21 1 1 1 41 19 22 1 1 1 42 19 23 1 1 1 43 20 1 1 1 1 44 20 19 1 1 1 45 21 19 1 1 1 46 22 19 1 1 1 47 23 19 1 1 1 48 24 25 1 1 1 49 24 26 1 1 1 50 24 27 1 1 1 51 24 28 1 1 1 52 25 1 1 1 1 53 25 24 1 1 1 54 26 24 1 1 1 55 27 24 1 1 1 56 28 24 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B34032_1p0_i001_c001 0 -3 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[22] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -3.083600 -3.178000 -1.183700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 2 -3.344300 -3.818700 0.013500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 7 2 -3.060700 -3.190900 1.212300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 8 2 -2.516000 -1.921400 1.216600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 9 2 -2.253500 -1.276400 0.016700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 10 2 -2.539000 -1.908500 -1.184800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 40 -3.895900 -5.103300 0.011900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 13 15 -3.092500 -5.845000 -0.000000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 14 16 -4.710400 -5.285800 1.213400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 15 41 -3.301900 -3.672300 -2.118900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 16 41 -3.265200 -3.693400 2.146100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 17 41 -2.295400 -1.431100 2.153300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 18 41 -2.335200 -1.408600 -2.120200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 19 43 -4.473700 -5.220100 -0.807100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 20 42 -5.125200 -6.156800 1.278800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 21 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 22 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 ::: } m_bond[44] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 11 1 1 1 4 1 21 1 1 1 5 1 22 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 10 2 1 1 11 5 6 1 1 1 12 5 15 1 1 1 13 6 5 1 1 1 14 6 7 2 1 1 15 6 12 1 1 1 16 7 6 2 1 1 17 7 8 1 1 1 18 7 16 1 1 1 19 8 7 1 1 1 20 8 9 2 1 1 21 8 17 1 1 1 22 9 8 2 1 1 23 9 10 1 1 1 24 9 11 1 1 1 25 10 5 2 1 1 26 10 9 1 1 1 27 10 18 1 1 1 28 11 1 1 1 1 29 11 9 1 1 1 30 12 6 1 1 1 31 12 13 2 1 1 32 12 14 1 1 1 33 12 19 1 1 1 34 13 12 2 1 1 35 14 12 1 1 1 36 14 20 1 1 1 37 15 5 1 1 1 38 16 7 1 1 1 39 17 8 1 1 1 40 18 10 1 1 1 41 19 12 1 1 1 42 20 14 1 1 1 43 21 1 1 1 1 44 22 1 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B40256_1p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[49] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 -0.659100 0.011300 -0.016500 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.695500 2.131000 -0.013800 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.052400 0.040500 0.151500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 0.597500 2.478500 0.114000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 3 -2.926600 -1.333000 -0.242900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 16 -2.370600 -0.017800 -0.184500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 7 41 -2.510400 -1.865700 -1.097900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 8 41 -2.684100 -1.870900 0.673600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 9 41 -4.009300 -1.265300 -0.348900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 10 3 3.455800 -2.852700 -10.263900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 2.058100 -2.555400 -10.259000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 53 1.376400 -1.528600 -11.294800 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 13 101 2.422300 0.008300 -11.425100 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 14 16 1.261500 -2.223800 -12.742400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 15 3 2.382600 -2.406000 -13.609600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 -0.093900 -1.134300 -10.770500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 2 -0.093600 -0.265200 -9.724600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 2 -0.061600 -0.746100 -8.423800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 19 2 -0.061200 0.135500 -7.361000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 2 -0.092800 1.504600 -7.594900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 21 2 -0.124800 1.985100 -8.898000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 22 2 -0.119400 1.101800 -9.959300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 49 -0.092900 2.630700 -6.239700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 24 2 -0.214400 1.591500 -4.821900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 25 2 0.934600 1.202000 -4.145000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 26 2 0.838300 0.387600 -3.034100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 27 2 -0.405200 -0.041700 -2.594000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 28 2 -1.553200 0.346500 -3.269100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 29 2 -1.459600 1.165600 -4.376900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 30 16 -0.498900 -0.844200 -1.500000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 31 41 3.733800 -3.276400 -11.228900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 32 41 4.022600 -1.937700 -10.092000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 33 41 3.677300 -3.571000 -9.474400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 34 41 2.056600 -2.896300 -14.526800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 35 41 2.816800 -1.435700 -13.850800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 36 41 3.129600 -3.024800 -13.112500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 37 41 -0.037400 -1.810500 -8.242200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 38 41 -0.036700 -0.239200 -6.348400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 39 41 -0.149400 3.049200 -9.080900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 40 41 -0.139400 1.475200 -10.972500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 41 41 1.902900 1.535900 -4.487700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 42 41 1.731400 0.084500 -2.508000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 43 41 -2.520800 0.011400 -2.925800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 44 41 -2.353800 1.471300 -4.899700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 45 3 -0.917100 -0.016500 2.616500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 46 16 -0.789800 -0.852900 1.464900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 47 41 -0.041500 0.627800 2.696200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 48 41 -1.812700 0.597600 2.522300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 49 41 -0.994100 -0.636800 3.509400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[100] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 6 1 1 1 4 1 30 1 1 1 5 1 46 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 6 1 1 1 11 5 7 1 1 1 12 5 8 1 1 1 13 5 9 1 1 1 14 6 1 1 1 1 15 6 5 1 1 1 16 7 5 1 1 1 17 8 5 1 1 1 18 9 5 1 1 1 19 10 11 1 1 1 20 10 31 1 1 1 21 10 32 1 1 1 22 10 33 1 1 1 23 11 10 1 1 1 24 11 12 1 1 1 25 12 11 1 1 1 26 12 13 2 1 1 27 12 14 1 1 1 28 12 16 1 1 1 29 13 12 2 1 1 30 14 12 1 1 1 31 14 15 1 1 1 32 15 14 1 1 1 33 15 34 1 1 1 34 15 35 1 1 1 35 15 36 1 1 1 36 16 12 1 1 1 37 16 17 1 1 1 38 17 16 1 1 1 39 17 22 2 1 1 40 17 18 1 1 1 41 18 17 1 1 1 42 18 19 2 1 1 43 18 37 1 1 1 44 19 18 2 1 1 45 19 20 1 1 1 46 19 38 1 1 1 47 20 19 1 1 1 48 20 21 2 1 1 49 20 23 1 1 1 50 21 20 2 1 1 51 21 22 1 1 1 52 21 39 1 1 1 53 22 17 2 1 1 54 22 21 1 1 1 55 22 40 1 1 1 56 23 20 1 1 1 57 23 24 1 1 1 58 24 23 1 1 1 59 24 29 2 1 1 60 24 25 1 1 1 61 25 24 1 1 1 62 25 26 2 1 1 63 25 41 1 1 1 64 26 25 2 1 1 65 26 27 1 1 1 66 26 42 1 1 1 67 27 26 1 1 1 68 27 28 2 1 1 69 27 30 1 1 1 70 28 27 2 1 1 71 28 29 1 1 1 72 28 43 1 1 1 73 29 24 2 1 1 74 29 28 1 1 1 75 29 44 1 1 1 76 30 1 1 1 1 77 30 27 1 1 1 78 31 10 1 1 1 79 32 10 1 1 1 80 33 10 1 1 1 81 34 15 1 1 1 82 35 15 1 1 1 83 36 15 1 1 1 84 37 18 1 1 1 85 38 19 1 1 1 86 39 21 1 1 1 87 40 22 1 1 1 88 41 25 1 1 1 89 42 26 1 1 1 90 43 28 1 1 1 91 44 29 1 1 1 92 45 46 1 1 1 93 45 47 1 1 1 94 45 48 1 1 1 95 45 49 1 1 1 96 46 1 1 1 1 97 46 45 1 1 1 98 47 45 1 1 1 99 48 45 1 1 1 100 49 45 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B40256_2p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[49] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 -0.312600 -0.585100 -0.031600 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.542200 1.520100 0.067000 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 -0.284100 -0.501600 -1.749300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 0.719700 1.983400 0.110500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 3 -1.545200 -0.170100 2.272400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 16 -0.341100 -0.668600 1.686200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 7 41 -1.675900 0.876900 1.999100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 8 41 -2.393600 -0.749400 1.908100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 9 41 -1.484400 -0.257600 3.357200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 10 3 -1.397600 -2.994300 -0.166700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 -1.700000 -1.599100 -0.103900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 41 -0.833300 -3.284100 0.719700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 13 41 -2.325000 -3.565500 -0.209900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 14 41 -0.803800 -3.197600 -1.057900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 15 3 10.701700 -1.965300 -2.663100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 9.888300 -3.107000 -2.940400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 53 9.896000 -3.865000 -4.360800 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 18 101 9.837300 -2.608500 -5.735800 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 19 16 11.239000 -4.743000 -4.493300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 20 3 12.521300 -4.169300 -4.755100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 21 16 8.611600 -4.830500 -4.460800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 22 2 7.441700 -4.173500 -4.683200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 2 6.679900 -3.732500 -3.611000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 24 2 5.492100 -3.065300 -3.835600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 25 2 5.059900 -2.835900 -5.135800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 26 2 5.823600 -3.278000 -6.208800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 27 2 7.014000 -3.940000 -5.982000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 28 49 3.544000 -1.985100 -5.423800 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 29 2 2.861000 -1.773900 -3.813400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 30 2 3.076400 -0.591500 -3.116600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 31 2 2.540800 -0.427000 -1.854600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 32 2 1.787900 -1.442000 -1.282400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 33 2 1.572200 -2.623100 -1.977300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 34 2 2.102100 -2.787500 -3.241700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 35 16 1.261200 -1.279100 -0.039200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 36 41 11.752400 -2.230700 -2.779900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 37 41 10.450400 -1.162900 -3.356800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 38 41 10.522800 -1.631300 -1.641100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 39 41 12.494700 -3.639200 -5.707100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 40 41 12.776800 -3.471500 -3.957600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 41 41 13.270600 -4.959600 -4.800200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 42 41 7.015900 -3.911300 -2.600300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 43 41 4.898900 -2.722300 -3.000700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 44 41 5.488600 -3.100200 -7.220000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 45 41 7.610200 -4.279600 -6.816000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 46 41 3.662900 0.198700 -3.561700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 47 41 2.708400 0.492000 -1.312600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 48 41 0.986200 -3.412800 -1.530700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 49 41 1.930300 -3.705300 -3.784300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[100] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 6 1 1 1 4 1 11 1 1 1 5 1 35 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 6 1 1 1 11 5 7 1 1 1 12 5 8 1 1 1 13 5 9 1 1 1 14 6 1 1 1 1 15 6 5 1 1 1 16 7 5 1 1 1 17 8 5 1 1 1 18 9 5 1 1 1 19 10 11 1 1 1 20 10 12 1 1 1 21 10 13 1 1 1 22 10 14 1 1 1 23 11 1 1 1 1 24 11 10 1 1 1 25 12 10 1 1 1 26 13 10 1 1 1 27 14 10 1 1 1 28 15 16 1 1 1 29 15 36 1 1 1 30 15 37 1 1 1 31 15 38 1 1 1 32 16 15 1 1 1 33 16 17 1 1 1 34 17 16 1 1 1 35 17 18 2 1 1 36 17 19 1 1 1 37 17 21 1 1 1 38 18 17 2 1 1 39 19 17 1 1 1 40 19 20 1 1 1 41 20 19 1 1 1 42 20 39 1 1 1 43 20 40 1 1 1 44 20 41 1 1 1 45 21 17 1 1 1 46 21 22 1 1 1 47 22 21 1 1 1 48 22 27 2 1 1 49 22 23 1 1 1 50 23 22 1 1 1 51 23 24 2 1 1 52 23 42 1 1 1 53 24 23 2 1 1 54 24 25 1 1 1 55 24 43 1 1 1 56 25 24 1 1 1 57 25 26 2 1 1 58 25 28 1 1 1 59 26 25 2 1 1 60 26 27 1 1 1 61 26 44 1 1 1 62 27 22 2 1 1 63 27 26 1 1 1 64 27 45 1 1 1 65 28 25 1 1 1 66 28 29 1 1 1 67 29 28 1 1 1 68 29 34 2 1 1 69 29 30 1 1 1 70 30 29 1 1 1 71 30 31 2 1 1 72 30 46 1 1 1 73 31 30 2 1 1 74 31 32 1 1 1 75 31 47 1 1 1 76 32 31 1 1 1 77 32 33 2 1 1 78 32 35 1 1 1 79 33 32 2 1 1 80 33 34 1 1 1 81 33 48 1 1 1 82 34 29 2 1 1 83 34 33 1 1 1 84 34 49 1 1 1 85 35 1 1 1 1 86 35 32 1 1 1 87 36 15 1 1 1 88 37 15 1 1 1 89 38 15 1 1 1 90 39 20 1 1 1 91 40 20 1 1 1 92 41 20 1 1 1 93 42 23 1 1 1 94 43 24 1 1 1 95 44 26 1 1 1 96 45 27 1 1 1 97 46 30 1 1 1 98 47 31 1 1 1 99 48 33 1 1 1 100 49 34 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B40256_3p0_i001_c001 0 -1 "" "" "" 0.000000 0.000000 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[49] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.295500 0.588800 0.011800 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 0.158100 2.696000 0.200200 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 0.348800 0.745400 -1.700200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.438700 3.100000 0.277000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 3 -3.771700 -0.740300 12.772900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 16 -3.675600 0.501600 12.072600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 7 53 -4.316600 0.738000 10.614700 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 8 101 -3.925600 -0.718900 9.520500 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 9 16 -5.913300 0.894700 10.749500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 10 3 -6.801100 0.804400 9.633400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 11 16 -3.698800 2.076400 9.967400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 12 2 -3.919500 2.197400 8.631000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 13 2 -3.007200 1.672100 7.727500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 14 2 -3.230300 1.794300 6.370400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 15 2 -4.368900 2.443500 5.909800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 2 -5.281900 2.969200 6.815500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 17 2 -5.059600 2.840900 8.172200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 49 -4.654600 2.600600 4.178200 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 19 2 -3.190000 1.952100 3.444000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 2 -3.144700 0.623800 3.039500 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 21 2 -1.996400 0.116700 2.464200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 22 2 -0.888400 0.933000 2.290100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 2 -0.932600 2.259500 2.693700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 24 2 -2.081700 2.770300 3.263900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 25 16 0.242200 0.432300 1.723900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 41 -3.303700 -1.527700 12.182100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 27 41 -3.263400 -0.656000 13.733500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 28 41 -4.821200 -0.984400 12.937400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 29 41 -6.701600 -0.176300 9.168300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 30 41 -7.827500 0.942900 9.973400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 31 41 -6.551600 1.577900 8.907100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 32 41 -2.122000 1.167800 8.085800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 33 41 -2.519700 1.385600 5.667200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 34 41 -6.167300 3.474100 6.458500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 35 41 -5.771600 3.245200 8.876500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 36 41 -4.007100 -0.012000 3.175200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 37 41 -1.960800 -0.916000 2.150000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 38 41 -0.069200 2.894000 2.558000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 39 41 -2.117400 3.804200 3.573900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 40 3 -0.893400 -1.761300 -0.240100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 41 16 -1.134500 -0.357900 -0.119300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 42 41 -0.298300 -1.952100 -1.133100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 43 41 -0.353500 -2.114100 0.638600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 44 41 -1.844500 -2.287900 -0.317800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 45 3 2.398300 -0.312900 -1.316700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 46 16 1.837000 -0.174000 -0.009900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 47 41 1.733000 -0.914600 -1.935800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 48 41 2.520700 0.672500 -1.766200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 49 41 3.369400 -0.802700 -1.244700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 ::: } m_bond[100] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 25 1 1 1 4 1 41 1 1 1 5 1 46 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 6 1 1 1 11 5 26 1 1 1 12 5 27 1 1 1 13 5 28 1 1 1 14 6 5 1 1 1 15 6 7 1 1 1 16 7 6 1 1 1 17 7 8 2 1 1 18 7 9 1 1 1 19 7 11 1 1 1 20 8 7 2 1 1 21 9 7 1 1 1 22 9 10 1 1 1 23 10 9 1 1 1 24 10 29 1 1 1 25 10 30 1 1 1 26 10 31 1 1 1 27 11 7 1 1 1 28 11 12 1 1 1 29 12 11 1 1 1 30 12 17 2 1 1 31 12 13 1 1 1 32 13 12 1 1 1 33 13 14 2 1 1 34 13 32 1 1 1 35 14 13 2 1 1 36 14 15 1 1 1 37 14 33 1 1 1 38 15 14 1 1 1 39 15 16 2 1 1 40 15 18 1 1 1 41 16 15 2 1 1 42 16 17 1 1 1 43 16 34 1 1 1 44 17 12 2 1 1 45 17 16 1 1 1 46 17 35 1 1 1 47 18 15 1 1 1 48 18 19 1 1 1 49 19 18 1 1 1 50 19 24 2 1 1 51 19 20 1 1 1 52 20 19 1 1 1 53 20 21 2 1 1 54 20 36 1 1 1 55 21 20 2 1 1 56 21 22 1 1 1 57 21 37 1 1 1 58 22 21 1 1 1 59 22 23 2 1 1 60 22 25 1 1 1 61 23 22 2 1 1 62 23 24 1 1 1 63 23 38 1 1 1 64 24 19 2 1 1 65 24 23 1 1 1 66 24 39 1 1 1 67 25 1 1 1 1 68 25 22 1 1 1 69 26 5 1 1 1 70 27 5 1 1 1 71 28 5 1 1 1 72 29 10 1 1 1 73 30 10 1 1 1 74 31 10 1 1 1 75 32 13 1 1 1 76 33 14 1 1 1 77 34 16 1 1 1 78 35 17 1 1 1 79 36 20 1 1 1 80 37 21 1 1 1 81 38 23 1 1 1 82 39 24 1 1 1 83 40 41 1 1 1 84 40 42 1 1 1 85 40 43 1 1 1 86 40 44 1 1 1 87 41 1 1 1 1 88 41 40 1 1 1 89 42 40 1 1 1 90 43 40 1 1 1 91 44 40 1 1 1 92 45 46 1 1 1 93 45 47 1 1 1 94 45 48 1 1 1 95 45 49 1 1 1 96 46 1 1 1 1 97 46 45 1 1 1 98 47 45 1 1 1 99 48 45 1 1 1 100 49 45 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c001 6 -5 43_44 OM_OM 26_31 0.018446 0.000000 0.018446 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -7.033300 -3.012700 4.120600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 25 -6.247900 -2.800400 3.085600 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 7 2 -6.343500 -1.677000 2.382100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 8 2 -7.297000 -0.715300 2.757200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 9 2 -8.112300 -0.987900 3.868600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 10 25 -7.943500 -2.139300 4.510700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 11 25 -9.069200 -0.078800 4.284700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 12 25 -7.185900 0.317400 1.887500 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 13 2 -6.247900 0.057200 1.023600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 14 25 -5.697800 -1.162000 1.286600 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 15 3 -4.615200 -1.804300 0.537100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 -4.508200 -1.229600 -0.783600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 3 -3.171300 -1.546200 -1.229100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 19 3 -3.252900 -1.514400 1.205300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 16 -3.319200 -0.313800 1.977300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 21 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 22 3 -2.745000 -0.597100 -2.350800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 16 -3.551800 -0.832600 -3.506500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 24 53 -3.378300 -0.010000 -4.879500 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 25 15 -1.975500 -0.110200 -5.340700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 16 -4.356900 -0.624500 -6.000600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 27 49 -4.275500 0.080400 -7.347100 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 28 15 -5.332600 -0.439000 -8.142000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 29 15 -4.140300 1.467800 -7.071700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 30 41 -6.932600 -3.938100 4.668200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 31 43 -9.183100 0.758000 3.807600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 32 43 -9.626000 -0.278500 5.053500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 33 41 -5.949800 0.710600 0.217000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 34 41 -4.785100 -2.879000 0.472500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 35 41 -3.118900 -2.581400 -1.566300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 36 41 -1.494900 -2.094700 0.052800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 37 41 -2.947000 -2.354300 1.829100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 38 42 -3.959400 -0.346600 2.701300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 39 41 -2.873000 0.434300 -2.022300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 40 41 -1.697700 -0.772600 -2.596900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 41 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O43" 0 42 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 43 18 -3.752000 1.535900 -4.629900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 44 18 -2.977200 -0.360500 -8.008000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O44" 0 ::: } m_bond[92] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 21 1 1 1 4 1 41 1 1 1 5 1 42 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 10 2 1 1 11 5 6 1 1 1 12 5 30 1 1 1 13 6 5 1 1 1 14 6 7 2 1 1 15 7 6 2 1 1 16 7 14 1 1 1 17 7 8 1 1 1 18 8 7 1 1 1 19 8 9 2 1 1 20 8 12 1 1 1 21 9 8 2 1 1 22 9 10 1 1 1 23 9 11 1 1 1 24 10 5 2 1 1 25 10 9 1 1 1 26 11 9 1 1 1 27 11 31 1 1 1 28 11 32 1 1 1 29 12 8 1 1 1 30 12 13 2 1 1 31 13 12 2 1 1 32 13 14 1 1 1 33 13 33 1 1 1 34 14 7 1 1 1 35 14 13 1 1 1 36 14 15 1 1 1 37 15 14 1 1 1 38 15 19 1 1 1 39 15 16 1 1 1 40 15 34 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 17 16 1 1 1 44 17 18 1 1 1 45 17 22 1 1 1 46 17 35 1 1 1 47 18 17 1 1 1 48 18 19 1 1 1 49 18 21 1 1 1 50 18 36 1 1 1 51 19 15 1 1 1 52 19 18 1 1 1 53 19 20 1 1 1 54 19 37 1 1 1 55 20 19 1 1 1 56 20 38 1 1 1 57 21 1 1 1 1 58 21 18 1 1 1 59 22 17 1 1 1 60 22 23 1 1 1 61 22 39 1 1 1 62 22 40 1 1 1 63 23 22 1 1 1 64 23 24 1 1 1 65 24 23 1 1 1 66 24 25 2 1 1 67 24 26 1 1 1 68 24 43 1 1 1 69 25 24 2 1 1 70 26 24 1 1 1 71 26 27 1 1 1 72 27 26 1 1 1 73 27 28 2 1 1 74 27 29 2 1 1 75 27 44 1 1 1 76 28 27 2 1 1 77 29 27 2 1 1 78 30 5 1 1 1 79 31 11 1 1 1 80 32 11 1 1 1 81 33 13 1 1 1 82 34 15 1 1 1 83 35 17 1 1 1 84 36 18 1 1 1 85 37 19 1 1 1 86 38 20 1 1 1 87 39 22 1 1 1 88 40 22 1 1 1 89 41 1 1 1 1 90 42 1 1 1 1 91 43 24 1 1 1 92 44 27 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c001 7 -4 42_44_45 N4_OM_OM 6_26_31 2.064819 2.064819 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[45] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -7.033300 -3.012700 4.120600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 2 -6.343500 -1.677000 2.382100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C6" 0 7 2 -7.297000 -0.715300 2.757200 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C7" 0 8 2 -8.112300 -0.987900 3.868600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C8" 0 9 25 -7.943500 -2.139300 4.510700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N9" 0 10 25 -9.069200 -0.078800 4.284700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N10" 0 11 25 -7.185900 0.317400 1.887500 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N11" 0 12 2 -6.247900 0.057200 1.023600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C12" 0 13 25 -5.697800 -1.162000 1.286600 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N13" 0 14 3 -4.615200 -1.804300 0.537100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C14" 0 15 16 -4.508200 -1.229600 -0.783600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O15" 0 16 3 -3.171300 -1.546200 -1.229100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C16" 0 17 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C17" 0 18 3 -3.252900 -1.514400 1.205300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C18" 0 19 16 -3.319200 -0.313800 1.977300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O19" 0 20 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O20" 0 21 3 -2.745000 -0.597100 -2.350800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C21" 0 22 16 -3.551800 -0.832600 -3.506500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O22" 0 23 53 -3.378300 -0.010000 -4.879500 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "P23" 0 24 15 -1.975500 -0.110200 -5.340700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O24" 0 25 16 -4.356900 -0.624500 -6.000600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 26 49 -4.275500 0.080400 -7.347100 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 27 15 -5.332600 -0.439000 -8.142000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 28 15 -4.140300 1.467800 -7.071700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 29 41 -6.932600 -3.938100 4.668200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 30 43 -9.183100 0.758000 3.807600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 31 43 -9.626000 -0.278500 5.053500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 32 41 -5.949800 0.710600 0.217000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 33 41 -4.785100 -2.879000 0.472500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 34 41 -3.118900 -2.581400 -1.566300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 35 41 -1.494900 -2.094700 0.052800 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 36 41 -2.947000 -2.354300 1.829100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 37 42 -3.959400 -0.346600 2.701300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 38 41 -2.873000 0.434300 -2.022300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 39 41 -1.697700 -0.772600 -2.596900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 40 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 41 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O45" 0 42 31 -6.199044 -2.850543 3.066941 900 " " X " " 43 -0.80000 -0.80000 "UNK " " " " c1" 7 1 0 1 "N46" 0 43 44 -5.506043 -3.559918 2.800910 900 " " X " " 21 0.45000 0.45000 "UNK " " " " " 1 0 0 1 "H47" 0 44 18 -3.752000 1.535900 -4.629900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O46" 0 45 18 -2.977200 -0.360500 -8.008000 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 ::: } m_bond[94] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 20 1 1 1 4 1 40 1 1 1 5 1 41 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 9 2 1 1 11 5 29 1 1 1 12 5 42 1 1 1 13 6 13 1 1 1 14 6 7 1 1 1 15 6 42 2 1 1 16 7 6 1 1 1 17 7 8 2 1 1 18 7 11 1 1 1 19 8 7 2 1 1 20 8 9 1 1 1 21 8 10 1 1 1 22 9 5 2 1 1 23 9 8 1 1 1 24 10 8 1 1 1 25 10 30 1 1 1 26 10 31 1 1 1 27 11 7 1 1 1 28 11 12 2 1 1 29 12 11 2 1 1 30 12 13 1 1 1 31 12 32 1 1 1 32 13 6 1 1 1 33 13 12 1 1 1 34 13 14 1 1 1 35 14 13 1 1 1 36 14 18 1 1 1 37 14 15 1 1 1 38 14 33 1 1 1 39 15 14 1 1 1 40 15 16 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 16 21 1 1 1 44 16 34 1 1 1 45 17 16 1 1 1 46 17 18 1 1 1 47 17 20 1 1 1 48 17 35 1 1 1 49 18 14 1 1 1 50 18 17 1 1 1 51 18 19 1 1 1 52 18 36 1 1 1 53 19 18 1 1 1 54 19 37 1 1 1 55 20 1 1 1 1 56 20 17 1 1 1 57 21 16 1 1 1 58 21 22 1 1 1 59 21 38 1 1 1 60 21 39 1 1 1 61 22 21 1 1 1 62 22 23 1 1 1 63 23 22 1 1 1 64 23 24 2 1 1 65 23 25 1 1 1 66 23 44 1 1 1 67 24 23 2 1 1 68 25 23 1 1 1 69 25 26 1 1 1 70 26 25 1 1 1 71 26 27 2 1 1 72 26 28 2 1 1 73 26 45 1 1 1 74 27 26 2 1 1 75 28 26 2 1 1 76 29 5 1 1 1 77 30 10 1 1 1 78 31 10 1 1 1 79 32 12 1 1 1 80 33 14 1 1 1 81 34 16 1 1 1 82 35 17 1 1 1 83 36 18 1 1 1 84 37 19 1 1 1 85 38 21 1 1 1 86 39 21 1 1 1 87 40 1 1 1 1 88 41 1 1 1 1 89 42 43 1 1 1 90 42 5 1 1 1 91 42 6 2 1 1 92 43 42 1 1 1 93 44 23 1 1 1 94 45 26 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c002 6 -5 43_44 OM_OM 26_31 0.018446 0.000000 0.018446 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -7.202900 -0.711000 4.166100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 25 -6.454300 -0.997600 3.121800 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 7 2 -6.010900 -0.034000 2.321300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 8 2 -6.352700 1.299500 2.603600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 9 2 -7.154100 1.554900 3.729100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 10 25 -7.549800 0.525900 4.471400 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 11 25 -7.523100 2.847900 4.056900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 12 25 -5.780500 2.069400 1.647000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 13 2 -5.125300 1.311900 0.815900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 14 25 -5.237100 0.005600 1.189100 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 15 3 -4.640000 -1.145100 0.506600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 -4.347300 -0.813300 -0.854500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 3 -3.172300 -1.559100 -1.222000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 19 3 -3.300800 -1.504900 1.153800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 16 -3.004900 -0.607500 2.225800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 21 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 22 3 -2.521200 -0.976000 -2.477700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 16 -3.392700 -1.159400 -3.595200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 24 53 -3.026800 -0.664900 -5.083100 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 25 15 -1.725500 -1.241500 -5.488600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 16 -4.171100 -1.150100 -6.106500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 27 49 -3.926600 -0.735500 -7.550400 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 28 15 -5.109700 -1.053700 -8.270200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 29 15 -3.389900 0.579600 -7.509900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 30 41 -7.550200 -1.518200 4.793900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 31 43 -7.228200 3.590600 3.507100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 32 43 -8.076700 3.011400 4.836500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 33 41 -4.574800 1.666000 -0.043200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 34 41 -5.317600 -1.997900 0.547000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 35 41 -3.404800 -2.615500 -1.356100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 36 41 -1.501800 -2.100400 0.077000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 37 41 -3.313000 -2.534800 1.510600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 38 42 -3.651500 -0.626600 2.944600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 39 41 -2.337700 0.088400 -2.331000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 40 41 -1.576000 -1.484900 -2.666700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 41 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O43" 0 42 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 43 18 -2.932400 0.942200 -5.106400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 44 18 -2.828800 -1.636700 -8.097600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O44" 0 ::: } m_bond[92] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 21 1 1 1 4 1 41 1 1 1 5 1 42 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 10 2 1 1 11 5 6 1 1 1 12 5 30 1 1 1 13 6 5 1 1 1 14 6 7 2 1 1 15 7 6 2 1 1 16 7 14 1 1 1 17 7 8 1 1 1 18 8 7 1 1 1 19 8 9 2 1 1 20 8 12 1 1 1 21 9 8 2 1 1 22 9 10 1 1 1 23 9 11 1 1 1 24 10 5 2 1 1 25 10 9 1 1 1 26 11 9 1 1 1 27 11 31 1 1 1 28 11 32 1 1 1 29 12 8 1 1 1 30 12 13 2 1 1 31 13 12 2 1 1 32 13 14 1 1 1 33 13 33 1 1 1 34 14 7 1 1 1 35 14 13 1 1 1 36 14 15 1 1 1 37 15 14 1 1 1 38 15 19 1 1 1 39 15 16 1 1 1 40 15 34 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 17 16 1 1 1 44 17 18 1 1 1 45 17 22 1 1 1 46 17 35 1 1 1 47 18 17 1 1 1 48 18 19 1 1 1 49 18 21 1 1 1 50 18 36 1 1 1 51 19 15 1 1 1 52 19 18 1 1 1 53 19 20 1 1 1 54 19 37 1 1 1 55 20 19 1 1 1 56 20 38 1 1 1 57 21 1 1 1 1 58 21 18 1 1 1 59 22 17 1 1 1 60 22 23 1 1 1 61 22 39 1 1 1 62 22 40 1 1 1 63 23 22 1 1 1 64 23 24 1 1 1 65 24 23 1 1 1 66 24 25 2 1 1 67 24 26 1 1 1 68 24 43 1 1 1 69 25 24 2 1 1 70 26 24 1 1 1 71 26 27 1 1 1 72 27 26 1 1 1 73 27 28 2 1 1 74 27 29 2 1 1 75 27 44 1 1 1 76 28 27 2 1 1 77 29 27 2 1 1 78 30 5 1 1 1 79 31 11 1 1 1 80 32 11 1 1 1 81 33 13 1 1 1 82 34 15 1 1 1 83 35 17 1 1 1 84 36 18 1 1 1 85 37 19 1 1 1 86 38 20 1 1 1 87 39 22 1 1 1 88 40 22 1 1 1 89 41 1 1 1 1 90 42 1 1 1 1 91 43 24 1 1 1 92 44 27 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c002 7 -4 42_44_45 N4_OM_OM 6_26_31 2.064819 2.064819 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[45] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -7.202900 -0.711000 4.166100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 2 -6.010900 -0.034000 2.321300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C6" 0 7 2 -6.352700 1.299500 2.603600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C7" 0 8 2 -7.154100 1.554900 3.729100 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C8" 0 9 25 -7.549800 0.525900 4.471400 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N9" 0 10 25 -7.523100 2.847900 4.056900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N10" 0 11 25 -5.780500 2.069400 1.647000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N11" 0 12 2 -5.125300 1.311900 0.815900 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C12" 0 13 25 -5.237100 0.005600 1.189100 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N13" 0 14 3 -4.640000 -1.145100 0.506600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C14" 0 15 16 -4.347300 -0.813300 -0.854500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O15" 0 16 3 -3.172300 -1.559100 -1.222000 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C16" 0 17 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C17" 0 18 3 -3.300800 -1.504900 1.153800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C18" 0 19 16 -3.004900 -0.607500 2.225800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O19" 0 20 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O20" 0 21 3 -2.521200 -0.976000 -2.477700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C21" 0 22 16 -3.392700 -1.159400 -3.595200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O22" 0 23 53 -3.026800 -0.664900 -5.083100 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "P23" 0 24 15 -1.725500 -1.241500 -5.488600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O24" 0 25 16 -4.171100 -1.150100 -6.106500 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 26 49 -3.926600 -0.735500 -7.550400 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 27 15 -5.109700 -1.053700 -8.270200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 28 15 -3.389900 0.579600 -7.509900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 29 41 -7.550200 -1.518200 4.793900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 30 43 -7.228200 3.590600 3.507100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 31 43 -8.076700 3.011400 4.836500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 32 41 -4.574800 1.666000 -0.043200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 33 41 -5.317600 -1.997900 0.547000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 34 41 -3.404800 -2.615500 -1.356100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 35 41 -1.501800 -2.100400 0.077000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 36 41 -3.313000 -2.534800 1.510600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 37 42 -3.651500 -0.626600 2.944600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 38 41 -2.337700 0.088400 -2.331000 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 39 41 -1.576000 -1.484900 -2.666700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 40 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 41 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O45" 0 42 31 -6.437181 -1.066688 3.107959 900 " " X " " 43 -0.80000 -0.80000 "UNK " " " " c1" 7 1 0 1 "N46" 0 43 44 -6.193685 -2.044373 2.910278 900 " " X " " 21 0.45000 0.45000 "UNK " " " " " 1 0 0 1 "H47" 0 44 18 -2.932400 0.942200 -5.106400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O46" 0 45 18 -2.828800 -1.636700 -8.097600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 ::: } m_bond[94] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 20 1 1 1 4 1 40 1 1 1 5 1 41 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 9 2 1 1 11 5 29 1 1 1 12 5 42 1 1 1 13 6 13 1 1 1 14 6 7 1 1 1 15 6 42 2 1 1 16 7 6 1 1 1 17 7 8 2 1 1 18 7 11 1 1 1 19 8 7 2 1 1 20 8 9 1 1 1 21 8 10 1 1 1 22 9 5 2 1 1 23 9 8 1 1 1 24 10 8 1 1 1 25 10 30 1 1 1 26 10 31 1 1 1 27 11 7 1 1 1 28 11 12 2 1 1 29 12 11 2 1 1 30 12 13 1 1 1 31 12 32 1 1 1 32 13 6 1 1 1 33 13 12 1 1 1 34 13 14 1 1 1 35 14 13 1 1 1 36 14 18 1 1 1 37 14 15 1 1 1 38 14 33 1 1 1 39 15 14 1 1 1 40 15 16 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 16 21 1 1 1 44 16 34 1 1 1 45 17 16 1 1 1 46 17 18 1 1 1 47 17 20 1 1 1 48 17 35 1 1 1 49 18 14 1 1 1 50 18 17 1 1 1 51 18 19 1 1 1 52 18 36 1 1 1 53 19 18 1 1 1 54 19 37 1 1 1 55 20 1 1 1 1 56 20 17 1 1 1 57 21 16 1 1 1 58 21 22 1 1 1 59 21 38 1 1 1 60 21 39 1 1 1 61 22 21 1 1 1 62 22 23 1 1 1 63 23 22 1 1 1 64 23 24 2 1 1 65 23 25 1 1 1 66 23 44 1 1 1 67 24 23 2 1 1 68 25 23 1 1 1 69 25 26 1 1 1 70 26 25 1 1 1 71 26 27 2 1 1 72 26 28 2 1 1 73 26 45 1 1 1 74 27 26 2 1 1 75 28 26 2 1 1 76 29 5 1 1 1 77 30 10 1 1 1 78 31 10 1 1 1 79 32 12 1 1 1 80 33 14 1 1 1 81 34 16 1 1 1 82 35 17 1 1 1 83 36 18 1 1 1 84 37 19 1 1 1 85 38 21 1 1 1 86 39 21 1 1 1 87 40 1 1 1 1 88 41 1 1 1 1 89 42 43 1 1 1 90 42 5 1 1 1 91 42 6 2 1 1 92 43 42 1 1 1 93 44 23 1 1 1 94 45 26 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c003 6 -5 43_44 OM_OM 26_31 0.018446 0.000000 0.018446 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -5.876200 -4.524300 4.220300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 25 -5.289600 -3.993700 3.168000 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 7 2 -5.901300 -3.055400 2.452800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 8 2 -7.186900 -2.635500 2.834300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 9 2 -7.771400 -3.231800 3.964400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 10 25 -7.082400 -4.162200 4.617200 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 11 25 -9.035200 -2.859200 4.387700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 12 25 -7.575300 -1.685500 1.950100 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 13 2 -6.633200 -1.500200 1.071700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 14 25 -5.579100 -2.322200 1.338900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 15 3 -4.330800 -2.406700 0.576700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 16 16 -4.469600 -1.791800 -0.717800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 17 3 -3.157100 -1.542600 -1.209400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 18 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 19 3 -3.237200 -1.515100 1.198700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 20 16 -3.775000 -0.257700 1.613100 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 21 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 22 3 -3.148800 -0.282600 -2.077300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 23 16 -3.917500 -0.513600 -3.259700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 24 53 -4.124600 0.601200 -4.402600 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 25 15 -2.804500 1.081600 -4.868200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "" 0 26 16 -4.928700 -0.042100 -5.640300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 27 49 -5.182100 0.928200 -6.785200 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 28 15 -6.067100 0.273600 -7.683900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 29 15 -5.488100 2.183400 -6.193600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 30 41 -5.353200 -5.287600 4.777200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 31 43 -9.528300 -2.179100 3.902700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 32 43 -9.428000 -3.278200 5.169400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 33 41 -6.679800 -0.799000 0.251600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 34 41 -3.994300 -3.439900 0.490600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 35 41 -2.803700 -2.396300 -1.787700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 36 41 -1.492100 -2.092000 0.049900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 37 41 -2.744700 -2.021700 2.028700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 38 42 -4.460600 -0.327500 2.291500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 39 41 -3.582500 0.546500 -1.518300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 40 41 -2.123000 -0.038000 -2.352900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 41 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O43" 0 42 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 43 18 -4.963800 1.836700 -3.801400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 44 18 -3.863800 1.105600 -7.524800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O44" 0 ::: } m_bond[92] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 21 1 1 1 4 1 41 1 1 1 5 1 42 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 10 2 1 1 11 5 6 1 1 1 12 5 30 1 1 1 13 6 5 1 1 1 14 6 7 2 1 1 15 7 6 2 1 1 16 7 14 1 1 1 17 7 8 1 1 1 18 8 7 1 1 1 19 8 9 2 1 1 20 8 12 1 1 1 21 9 8 2 1 1 22 9 10 1 1 1 23 9 11 1 1 1 24 10 5 2 1 1 25 10 9 1 1 1 26 11 9 1 1 1 27 11 31 1 1 1 28 11 32 1 1 1 29 12 8 1 1 1 30 12 13 2 1 1 31 13 12 2 1 1 32 13 14 1 1 1 33 13 33 1 1 1 34 14 7 1 1 1 35 14 13 1 1 1 36 14 15 1 1 1 37 15 14 1 1 1 38 15 19 1 1 1 39 15 16 1 1 1 40 15 34 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 17 16 1 1 1 44 17 18 1 1 1 45 17 22 1 1 1 46 17 35 1 1 1 47 18 17 1 1 1 48 18 19 1 1 1 49 18 21 1 1 1 50 18 36 1 1 1 51 19 15 1 1 1 52 19 18 1 1 1 53 19 20 1 1 1 54 19 37 1 1 1 55 20 19 1 1 1 56 20 38 1 1 1 57 21 1 1 1 1 58 21 18 1 1 1 59 22 17 1 1 1 60 22 23 1 1 1 61 22 39 1 1 1 62 22 40 1 1 1 63 23 22 1 1 1 64 23 24 1 1 1 65 24 23 1 1 1 66 24 25 2 1 1 67 24 26 1 1 1 68 24 43 1 1 1 69 25 24 2 1 1 70 26 24 1 1 1 71 26 27 1 1 1 72 27 26 1 1 1 73 27 28 2 1 1 74 27 29 2 1 1 75 27 44 1 1 1 76 28 27 2 1 1 77 29 27 2 1 1 78 30 5 1 1 1 79 31 11 1 1 1 80 32 11 1 1 1 81 33 13 1 1 1 82 34 15 1 1 1 83 35 17 1 1 1 84 36 18 1 1 1 85 37 19 1 1 1 86 38 20 1 1 1 87 39 22 1 1 1 88 40 22 1 1 1 89 41 1 1 1 1 90 42 1 1 1 1 91 43 24 1 1 1 92 44 27 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c003 7 -4 42_44_45 N4_OM_OM 6_26_31 2.064819 2.064819 0.000000 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[45] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -5.876200 -4.524300 4.220300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 2 -5.901300 -3.055400 2.452800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C6" 0 7 2 -7.186900 -2.635500 2.834300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C7" 0 8 2 -7.771400 -3.231800 3.964400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C8" 0 9 25 -7.082400 -4.162200 4.617200 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N9" 0 10 25 -9.035200 -2.859200 4.387700 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N10" 0 11 25 -7.575300 -1.685500 1.950100 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N11" 0 12 2 -6.633200 -1.500200 1.071700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C12" 0 13 25 -5.579100 -2.322200 1.338900 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "N13" 0 14 3 -4.330800 -2.406700 0.576700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C14" 0 15 16 -4.469600 -1.791800 -0.717800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O15" 0 16 3 -3.157100 -1.542600 -1.209400 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C16" 0 17 3 -2.281100 -1.340700 0.016600 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C17" 0 18 3 -3.237200 -1.515100 1.198700 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C18" 0 19 16 -3.775000 -0.257700 1.613100 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O19" 0 20 16 -1.717700 -0.027500 0.018300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O20" 0 21 3 -3.148800 -0.282600 -2.077300 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "C21" 0 22 16 -3.917500 -0.513600 -3.259700 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O22" 0 23 53 -4.124600 0.601200 -4.402600 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "P23" 0 24 15 -2.804500 1.081600 -4.868200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O24" 0 25 16 -4.928700 -0.042100 -5.640300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O26" 0 26 49 -5.182100 0.928200 -6.785200 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "S27" 0 27 15 -6.067100 0.273600 -7.683900 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O28" 0 28 15 -5.488100 2.183400 -6.193600 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 0 0 1 "O29" 0 29 41 -5.353200 -5.287600 4.777200 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H31" 0 30 43 -9.528300 -2.179100 3.902700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H32" 0 31 43 -9.428000 -3.278200 5.169400 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H33" 0 32 41 -6.679800 -0.799000 0.251600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H34" 0 33 41 -3.994300 -3.439900 0.490600 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H35" 0 34 41 -2.803700 -2.396300 -1.787700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H36" 0 35 41 -1.492100 -2.092000 0.049900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H37" 0 36 41 -2.744700 -2.021700 2.028700 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H38" 0 37 42 -4.460600 -0.327500 2.291500 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H39" 0 38 41 -3.582500 0.546500 -1.518300 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H40" 0 39 41 -2.123000 -0.038000 -2.352900 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "H41" 0 40 18 -0.000500 -0.856000 -1.492200 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O44" 0 41 18 0.028000 -0.872000 1.486800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "O45" 0 42 31 -5.223288 -4.015987 3.149012 900 " " X " " 43 -0.80000 -0.80000 "UNK " " " " c1" 7 1 0 1 "N46" 0 43 44 -4.284026 -4.330318 2.878421 900 " " X " " 21 0.45000 0.45000 "UNK " " " " " 1 0 0 1 "H47" 0 44 18 -4.963800 1.836700 -3.801400 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O46" 0 45 18 -3.863800 1.105600 -7.524800 900 " " X " " 70 0.00000 0.00000 "UNK " " " " c1" 8 -1 0 1 "O45" 0 ::: } m_bond[94] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 2 1 1 1 2 1 3 1 1 1 3 1 20 1 1 1 4 1 40 1 1 1 5 1 41 1 1 1 6 2 1 1 1 1 7 2 4 1 1 1 8 3 1 1 1 1 9 4 2 1 1 1 10 5 9 2 1 1 11 5 29 1 1 1 12 5 42 1 1 1 13 6 13 1 1 1 14 6 7 1 1 1 15 6 42 2 1 1 16 7 6 1 1 1 17 7 8 2 1 1 18 7 11 1 1 1 19 8 7 2 1 1 20 8 9 1 1 1 21 8 10 1 1 1 22 9 5 2 1 1 23 9 8 1 1 1 24 10 8 1 1 1 25 10 30 1 1 1 26 10 31 1 1 1 27 11 7 1 1 1 28 11 12 2 1 1 29 12 11 2 1 1 30 12 13 1 1 1 31 12 32 1 1 1 32 13 6 1 1 1 33 13 12 1 1 1 34 13 14 1 1 1 35 14 13 1 1 1 36 14 18 1 1 1 37 14 15 1 1 1 38 14 33 1 1 1 39 15 14 1 1 1 40 15 16 1 1 1 41 16 15 1 1 1 42 16 17 1 1 1 43 16 21 1 1 1 44 16 34 1 1 1 45 17 16 1 1 1 46 17 18 1 1 1 47 17 20 1 1 1 48 17 35 1 1 1 49 18 14 1 1 1 50 18 17 1 1 1 51 18 19 1 1 1 52 18 36 1 1 1 53 19 18 1 1 1 54 19 37 1 1 1 55 20 1 1 1 1 56 20 17 1 1 1 57 21 16 1 1 1 58 21 22 1 1 1 59 21 38 1 1 1 60 21 39 1 1 1 61 22 21 1 1 1 62 22 23 1 1 1 63 23 22 1 1 1 64 23 24 2 1 1 65 23 25 1 1 1 66 23 44 1 1 1 67 24 23 2 1 1 68 25 23 1 1 1 69 25 26 1 1 1 70 26 25 1 1 1 71 26 27 2 1 1 72 26 28 2 1 1 73 26 45 1 1 1 74 27 26 2 1 1 75 28 26 2 1 1 76 29 5 1 1 1 77 30 10 1 1 1 78 31 10 1 1 1 79 32 12 1 1 1 80 33 14 1 1 1 81 34 16 1 1 1 82 35 17 1 1 1 83 36 18 1 1 1 84 37 19 1 1 1 85 38 21 1 1 1 86 39 21 1 1 1 87 40 1 1 1 1 88 41 1 1 1 1 89 42 43 1 1 1 90 42 5 1 1 1 91 42 6 2 1 1 92 43 42 1 1 1 93 44 23 1 1 1 94 45 26 1 1 1 ::: } } f_m_ct { s_m_title i_ionizer_Ion_state_n i_ionizer_Tot_Q s_ionizer_Ion_centers s_ionizer_Ion_types s_ionizer_Ion_ctrs_in r_ionizer_Ionization_penalty r_ionizer_Ionization_penalty_charging r_ionizer_Ionization_penalty_neutral ::: B143503_1p0_i001_c004 6 -5 43_44 OM_OM 26_31 0.018446 0.000000 0.018446 m_depend[8] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 10 i_ionizer_Ion_state_n 2 10 i_ionizer_Tot_Q 3 10 s_ionizer_Ion_centers 4 10 s_ionizer_Ion_types 5 10 s_ionizer_Ion_ctrs_in 6 10 r_ionizer_Ionization_penalty 7 10 r_ionizer_Ionization_penalty_charging 8 10 r_ionizer_Ionization_penalty_neutral ::: } m_atom[44] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_atom_name i_m_template_index ::: 1 53 0.002100 -0.004100 0.002000 900 " " X " " 15 0.00000 0.00000 "UNK " " " " " 15 0 0 1 "" 0 2 49 -0.026700 2.115700 0.013700 900 " " X " " 13 0.00000 0.00000 "UNK " " " " " 16 0 0 1 "" 0 3 18 1.721800 0.019300 -0.014300 900 " " X " " 70 0.00000 0.00000 "UNK " " " " " 8 -1 0 1 "" 0 4 41 1.273800 2.458800 0.003100 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0 5 2 -5.580000 1.841400 4.074800 900 " " X " " 2 0.00000 0.00000 "UNK " " " " " 6 0 0 1 "" 0 6 25 -5.322800 1.002500 3.093400 900 " " X " " 43 0.00000 0.00000 "UNK " " " " " 7 0 0 1 "" 0 7 2 -4.641200 1.399700 2.024000 900 " " X " " 2 0.00000