# data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level TS3 TS3 'BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AM' non-polymer 97 48 M # data_comp_TS3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TS3 N1 N . 0.000 TS3 CA1 C . 0.000 TS3 C1 C . 0.000 TS3 OE1 O . 0.000 TS3 OE2 O . 0.000 TS3 CB1 C . 0.000 TS3 CG1 C . 0.000 TS3 CD1 C . 0.000 TS3 O1 O . 0.000 TS3 N2 N . 0.000 TS3 CA2 C . 0.000 TS3 C2 C . 0.000 TS3 O2 O . 0.000 TS3 CB2 C . 0.000 TS3 SG2 S . 0.000 TS3 N3 N . 0.000 TS3 CA3 C . 0.000 TS3 C3 C . 0.000 TS3 O3 O . 0.000 TS3 N4 N . 0.000 TS3 CA4 C . 0.000 TS3 C4 C . 0.000 TS3 O4 O . 0.000 TS3 C5 C . 0.000 TS3 O5 O . 0.000 TS3 CA C . 0.000 TS3 N5 N . 0.000 TS3 CB C . 0.000 TS3 SG S . 0.000 TS3 CA6 C . 0.000 TS3 C6 C . 0.000 TS3 OE6 O . 0.000 TS3 OE7 O . 0.000 TS3 N6 N . 0.000 TS3 CB6 C . 0.000 TS3 CG6 C . 0.000 TS3 CD6 C . 0.000 TS3 O6 O . 0.000 TS3 'N1'' N . 0.000 TS3 'C1'' C . 0.000 TS3 'C2'' C . 0.000 TS3 'N2'' N . 0.000 TS3 'C3'' C . 0.000 TS3 'C4'' C . 0.000 TS3 'C5'' C . 0.000 TS3 'C6'' C . 0.000 TS3 'C7'' C . 0.000 TS3 'N3'' N . 0.000 TS3 HN11 H . 0.000 TS3 HN12 H . 0.000 TS3 HO2 H . 0.000 TS3 HA1 H . 0.000 TS3 HB11 H . 0.000 TS3 HB12 H . 0.000 TS3 HG11 H . 0.000 TS3 HG12 H . 0.000 TS3 HN2 H . 0.000 TS3 HA2 H . 0.000 TS3 HB21 H . 0.000 TS3 HB22 H . 0.000 TS3 HS2 H . 0.000 TS3 HN3 H . 0.000 TS3 HA31 H . 0.000 TS3 HA32 H . 0.000 TS3 HN4 H . 0.000 TS3 HA41 H . 0.000 TS3 HA42 H . 0.000 TS3 HA H . 0.000 TS3 HN5 H . 0.000 TS3 HB1 H . 0.000 TS3 HB2 H . 0.000 TS3 HSG H . 0.000 TS3 HA6 H . 0.000 TS3 HN61 H . 0.000 TS3 HN62 H . 0.000 TS3 HB61 H . 0.000 TS3 HB62 H . 0.000 TS3 HG61 H . 0.000 TS3 HG62 H . 0.000 TS3 HO7 H . 0.000 TS3 'HN1'' H . 0.000 TS3 'H1'1' H . 0.000 TS3 'H1'2' H . 0.000 TS3 'H2'1' H . 0.000 TS3 'H2'2' H . 0.000 TS3 'HN2'' H . 0.000 TS3 'H3'1' H . 0.000 TS3 'H3'2' H . 0.000 TS3 'H4'1' H . 0.000 TS3 'H4'2' H . 0.000 TS3 'H5'1' H . 0.000 TS3 'H5'2' H . 0.000 TS3 'H6'1' H . 0.000 TS3 'H6'2' H . 0.000 TS3 'H7'1' H . 0.000 TS3 'H7'2' H . 0.000 TS3 'HN3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TS3 N1 CA1 single TS3 N1 HN11 single TS3 N1 HN12 single TS3 CA1 C1 single TS3 CA1 CB1 single TS3 CA1 HA1 single TS3 C1 OE1 double TS3 C1 OE2 single TS3 OE2 HO2 single TS3 CB1 CG1 single TS3 CB1 HB11 single TS3 CB1 HB12 single TS3 CG1 CD1 single TS3 CG1 HG11 single TS3 CG1 HG12 single TS3 CD1 O1 double TS3 CD1 N2 single TS3 N2 CA2 single TS3 N2 HN2 single TS3 CA2 C2 single TS3 CA2 CB2 single TS3 CA2 HA2 single TS3 C2 O2 double TS3 C2 N3 single TS3 CB2 SG2 single TS3 CB2 HB21 single TS3 CB2 HB22 single TS3 SG2 HS2 single TS3 N3 CA3 single TS3 N3 HN3 single TS3 CA3 C3 single TS3 CA3 HA31 single TS3 CA3 HA32 single TS3 C3 O3 double TS3 C3 'N3'' single TS3 N4 CA4 single TS3 N4 HN4 single TS3 N4 C5 single TS3 CA4 C4 single TS3 CA4 HA41 single TS3 CA4 HA42 single TS3 C4 O4 double TS3 C4 'N1'' single TS3 C5 CA single TS3 C5 O5 double TS3 CA N5 single TS3 CA CB single TS3 CA HA single TS3 N5 CD6 single TS3 N5 HN5 single TS3 CB SG single TS3 CB HB1 single TS3 CB HB2 single TS3 SG HSG single TS3 CA6 C6 single TS3 CA6 N6 single TS3 CA6 CB6 single TS3 CA6 HA6 single TS3 C6 OE6 double TS3 C6 OE7 single TS3 OE7 HO7 single TS3 N6 HN61 single TS3 N6 HN62 single TS3 CB6 CG6 single TS3 CB6 HB61 single TS3 CB6 HB62 single TS3 CG6 CD6 single TS3 CG6 HG61 single TS3 CG6 HG62 single TS3 CD6 O6 double TS3 'N1'' 'C1'' single TS3 'N1'' 'HN1'' single TS3 'C1'' 'C2'' single TS3 'C1'' 'H1'1' single TS3 'C1'' 'H1'2' single TS3 'C2'' 'C3'' single TS3 'C2'' 'H2'1' single TS3 'C2'' 'H2'2' single TS3 'N2'' 'C4'' single TS3 'N2'' 'C3'' single TS3 'N2'' 'HN2'' single TS3 'C3'' 'H3'1' single TS3 'C3'' 'H3'2' single TS3 'C4'' 'C5'' single TS3 'C4'' 'H4'1' single TS3 'C4'' 'H4'2' single TS3 'C5'' 'C6'' single TS3 'C5'' 'H5'1' single TS3 'C5'' 'H5'2' single TS3 'C6'' 'C7'' single TS3 'C6'' 'H6'1' single TS3 'C6'' 'H6'2' single TS3 'C7'' 'N3'' single TS3 'C7'' 'H7'1' single TS3 'C7'' 'H7'2' single TS3 'N3'' 'HN3'' single