# 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 MSE MSE 'SELENOMETHIONINE ' L-peptide 17 8 . # data_comp_MSE # 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 MSE N N NH1 -0.204 MSE H H HNH1 0.204 MSE CA C CH1 0.058 MSE HA H HCH1 0.046 MSE CB C CH2 -0.076 MSE HB1 H HCH2 0.038 MSE HB2 H HCH2 0.038 MSE CG C CH2 -0.024 MSE HG1 H HCH2 0.041 MSE HG2 H HCH2 0.041 MSE SE SE SE -0.058 MSE CE C CH3 -0.150 MSE HE1 H HCH3 0.050 MSE HE2 H HCH3 0.050 MSE HE3 H HCH3 0.050 MSE C C C 0.318 MSE O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MSE N n/a CA START MSE H N . . MSE CA N CB . MSE HA CA . . MSE CB CA CG . MSE HB1 CB . . MSE HB2 CB . . MSE CG CB SE . MSE HG1 CG . . MSE HG2 CG . . MSE SE CG CE . MSE CE SE HE3 . MSE HE1 CE . . MSE HE2 CE . . MSE HE3 CE . . MSE C CA . END MSE O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MSE N H coval 0.860 0.020 MSE N CA coval 1.458 0.019 MSE CA HA coval 0.980 0.020 MSE CA CB coval 1.530 0.020 MSE CB HB1 coval 0.970 0.020 MSE CB HB2 coval 0.970 0.020 MSE CB CG coval 1.520 0.030 MSE CG HG1 coval 0.970 0.020 MSE CG HG2 coval 0.970 0.020 MSE CG SE coval 1.950 0.034 MSE SE CE coval 1.950 0.059 MSE CE HE1 coval 0.960 0.020 MSE CE HE2 coval 0.960 0.020 MSE CE HE3 coval 0.960 0.020 MSE CA C coval 1.525 0.021 MSE C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MSE H N CA 114.000 3.000 MSE HA CA CB 109.000 3.000 MSE CB CA C 110.100 1.900 MSE HA CA C 110.000 3.000 MSE N CA HA 110.000 3.000 MSE N CA CB 110.500 1.700 MSE HB1 CB HB2 110.000 3.000 MSE HB2 CB CG 108.000 3.000 MSE HB1 CB CG 108.000 3.000 MSE CA CB HB1 109.000 3.000 MSE CA CB HB2 109.000 3.000 MSE CA CB CG 114.100 2.000 MSE HG1 CG HG2 110.000 3.000 MSE HG2 CG SE 108.000 3.000 MSE HG1 CG SE 108.000 3.000 MSE CB CG HG1 109.000 3.000 MSE CB CG HG2 109.000 3.000 MSE CB CG SE 112.700 3.000 MSE CG SE CE 98.923 2.200 MSE HE1 CE HE2 110.000 3.000 MSE HE2 CE HE3 110.000 3.000 MSE HE1 CE HE3 110.000 3.000 MSE SE CE HE1 109.000 3.000 MSE SE CE HE2 109.000 3.000 MSE SE CE HE3 109.000 3.000 MSE N CA C 111.200 2.800 MSE CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MSE chi1 N CA CB CG 180.000 15.000 3 MSE chi2 CA CB CG SE 180.000 15.000 3 MSE chi3 CB CG SE CE 180.000 15.000 3 MSE hh CG SE CE HE3 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MSE chir_01 CA N CB C negativ