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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
CSE CSE 'SELENOCYSTEINE ' peptide 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSE
#
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
CSE N N NH2 0.000 0.000 0.000 0.000
CSE HN1 H H 0.000 0.778 -0.310 0.570
CSE HN2 H H 0.000 0.146 0.174 -0.988
CSE CA C CH1 0.000 -1.327 0.196 0.599
CSE HA H H 0.000 -1.598 1.260 0.549
CSE CB C CH2 0.000 -2.359 -0.630 -0.166
CSE HB2 H H 0.000 -3.345 -0.484 0.281
CSE HB3 H H 0.000 -2.090 -1.687 -0.114
CSE SE SE SE 0.000 -2.397 -0.055 -2.039
CSE HE H H 0.000 -3.250 -0.816 -2.431
CSE C C C 0.000 -1.296 -0.246 2.039
CSE O O OC -0.500 -0.522 -1.161 2.399
CSE OXT O OC -0.500 -2.046 0.301 2.877
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
CSE N n/a CA START
CSE HN1 N . .
CSE HN2 N . .
CSE CA N C .
CSE HA CA . .
CSE CB CA SE .
CSE HB2 CB . .
CSE HB3 CB . .
CSE SE CB HE .
CSE HE SE . .
CSE C CA . END
CSE O C . .
CSE 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
CSE CA N single 1.450 0.020
CSE CB CA single 1.524 0.020
CSE C CA single 1.500 0.020
CSE HA CA single 1.099 0.020
CSE SE CB single 1.970 0.020
CSE HB2 CB single 1.092 0.020
CSE HB3 CB single 1.092 0.020
CSE HE SE single 1.209 0.020
CSE O C deloc 1.250 0.020
CSE OXT C deloc 1.250 0.020
CSE HN1 N single 1.010 0.020
CSE 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
CSE HN1 N HN2 120.000 3.000
CSE HN1 N CA 120.000 3.000
CSE HN2 N CA 120.000 3.000
CSE N CA HA 109.470 3.000
CSE N CA CB 109.470 3.000
CSE N CA C 109.470 3.000
CSE HA CA CB 108.340 3.000
CSE HA CA C 108.810 3.000
CSE CB CA C 109.470 3.000
CSE CA CB HB2 109.470 3.000
CSE CA CB HB3 109.470 3.000
CSE CA CB SE 109.500 3.000
CSE HB2 CB HB3 107.900 3.000
CSE HB2 CB SE 109.500 3.000
CSE HB3 CB SE 109.500 3.000
CSE CB SE HE 98.000 3.000
CSE CA C O 118.500 3.000
CSE CA C OXT 118.500 3.000
CSE 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
CSE var_1 HN2 N CA C 175.000 20.000 1
CSE var_2 N CA CB SE -59.992 20.000 3
CSE var_3 CA CB SE HE -179.988 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
CSE chir_01 CA N CB C negativ
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
CSE plan-1 N 0.020
CSE plan-1 CA 0.020
CSE plan-1 HN1 0.020
CSE plan-1 HN2 0.020
CSE plan-2 C 0.020
CSE plan-2 CA 0.020
CSE plan-2 O 0.020
CSE plan-2 OXT 0.020
# ------------------------------------------------------
|
