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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
SOC SOC 'DIOXYSELENOCYSTEINE ' peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOC
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SOC N N NH2 0.000 0.000 0.000 0.000
SOC HN1 H H 0.000 -0.394 0.007 -0.928
SOC HN2 H H 0.000 -0.516 -0.399 0.769
SOC CA C CH1 0.000 1.307 0.562 0.228
SOC HA H H 0.000 1.208 1.446 0.873
SOC CB C CH2 0.000 2.256 -0.466 0.919
SOC HB2 H H 0.000 2.891 0.183 1.525
SOC HB3 H H 0.000 2.830 -0.849 0.073
SOC SE SE SE 0.000 1.654 -1.884 1.952
SOC HE H H 0.000 1.861 -1.750 3.135
SOC OD1 O O 0.000 2.549 -3.164 1.229
SOC OD2 O O 0.000 0.068 -2.411 1.581
SOC C C C 0.000 1.926 0.983 -1.099
SOC O O OC -0.500 2.819 1.859 -1.075
SOC OXT O OC -0.500 1.562 0.435 -2.162
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
SOC N n/a CA START
SOC HN1 N . .
SOC HN2 N . .
SOC CA N C .
SOC HA CA . .
SOC CB CA SE .
SOC HB2 CB . .
SOC HB3 CB . .
SOC SE CB OD2 .
SOC HE SE . .
SOC OD1 SE . .
SOC OD2 SE . .
SOC C CA . END
SOC O C . .
SOC OXT 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
SOC CA N single 1.450 0.020
SOC CB CA single 1.524 0.020
SOC C CA single 1.500 0.020
SOC HA CA single 1.099 0.020
SOC SE CB single 1.970 0.020
SOC HB2 CB single 1.092 0.020
SOC HB3 CB single 1.092 0.020
SOC OD1 SE double 1.597 0.020
SOC OD2 SE double 1.597 0.020
SOC O C deloc 1.250 0.020
SOC OXT C deloc 1.250 0.020
SOC HE SE single 1.209 0.020
SOC HN1 N single 1.010 0.020
SOC HN2 N single 1.010 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
SOC HN1 N HN2 120.000 3.000
SOC HN1 N CA 120.000 3.000
SOC HN2 N CA 120.000 3.000
SOC N CA HA 109.470 3.000
SOC N CA CB 109.470 3.000
SOC N CA C 109.470 3.000
SOC HA CA CB 108.340 3.000
SOC HA CA C 108.810 3.000
SOC CB CA C 109.470 3.000
SOC CA CB HB2 109.470 3.000
SOC CA CB HB3 109.470 3.000
SOC CA CB SE 109.500 3.000
SOC HB2 CB HB3 107.900 3.000
SOC HB2 CB SE 109.500 3.000
SOC HB3 CB SE 109.500 3.000
SOC CB SE HE 98.000 3.000
SOC CB SE OD1 98.000 3.000
SOC CB SE OD2 98.000 3.000
SOC HE SE OD1 98.000 3.000
SOC HE SE OD2 98.000 3.000
SOC OD1 SE OD2 98.000 3.000
SOC CA C O 118.500 3.000
SOC CA C OXT 118.500 3.000
SOC O C OXT 123.000 3.000
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
SOC var_1 HN2 N CA C 175.000 20.000 1
SOC var_2 N CA CB SE -24.495 20.000 3
SOC var_3 CA CB SE OD2 25.162 20.000 1
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
SOC chir_01 CA N CB C negativ
SOC chir_02 SE CB OD1 OD2 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SOC plan-1 N 0.020
SOC plan-1 CA 0.020
SOC plan-1 HN1 0.020
SOC plan-1 HN2 0.020
SOC plan-2 C 0.020
SOC plan-2 CA 0.020
SOC plan-2 O 0.020
SOC plan-2 OXT 0.020
# ------------------------------------------------------
|
