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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
CSZ CSZ 'S-SELANYL CYSTEINE ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSZ
#
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
CSZ N N NH2 0.000 0.000 0.000 0.000
CSZ HN1 H H 0.000 0.894 0.075 0.469
CSZ HN2 H H 0.000 -0.516 -0.870 0.048
CSZ CA C CH1 0.000 -0.543 1.141 -0.742
CSZ HA H H 0.000 -0.563 0.846 -1.800
CSZ CB C CH2 0.000 -1.991 1.398 -0.337
CSZ HB2 H H 0.000 -2.495 0.430 -0.368
CSZ HB3 H H 0.000 -2.413 2.052 -1.103
CSZ SG S S2 0.000 -2.221 2.149 1.296
CSZ SE SE SE 0.000 -1.157 1.159 2.822
CSZ HE H H 0.000 -1.931 0.252 3.033
CSZ C C C 0.000 0.233 2.454 -0.672
CSZ O O OC -0.500 -0.030 3.378 -1.473
CSZ OXT O OC -0.500 1.090 2.554 0.234
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
CSZ N n/a CA START
CSZ HN1 N . .
CSZ HN2 N . .
CSZ CA N C .
CSZ HA CA . .
CSZ CB CA SG .
CSZ HB2 CB . .
CSZ HB3 CB . .
CSZ SG CB SE .
CSZ SE SG HE .
CSZ HE SE . .
CSZ C CA . END
CSZ O C . .
CSZ 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
CSZ CA N single 1.450 0.020
CSZ C CA single 1.500 0.020
CSZ CB CA single 1.524 0.020
CSZ HA CA single 1.099 0.020
CSZ O C deloc 1.250 0.020
CSZ OXT C deloc 1.250 0.020
CSZ SG CB single 1.762 0.020
CSZ HB2 CB single 1.092 0.020
CSZ HB3 CB single 1.092 0.020
CSZ SE SG single 1.875 0.020
CSZ HE SE single 1.209 0.020
CSZ HN1 N single 1.010 0.020
CSZ 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
CSZ HN1 N HN2 120.000 3.000
CSZ HN1 N CA 120.000 3.000
CSZ HN2 N CA 120.000 3.000
CSZ N CA HA 109.470 3.000
CSZ N CA CB 109.470 3.000
CSZ N CA C 109.470 3.000
CSZ HA CA CB 108.340 3.000
CSZ HA CA C 108.810 3.000
CSZ CB CA C 109.470 3.000
CSZ CA CB HB2 109.470 3.000
CSZ CA CB HB3 109.470 3.000
CSZ CA CB SG 109.500 3.000
CSZ HB2 CB HB3 107.900 3.000
CSZ HB2 CB SG 109.500 3.000
CSZ HB3 CB SG 109.500 3.000
CSZ CB SG SE 113.188 3.000
CSZ SG SE HE 98.000 3.000
CSZ CA C O 118.500 3.000
CSZ CA C OXT 118.500 3.000
CSZ 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
CSZ var_1 HN2 N CA C 175.000 20.000 1
CSZ var_2 N CA CB SG 73.810 20.000 3
CSZ var_3 CA CB SG SE -49.865 20.000 1
CSZ var_4 CB SG SE HE -81.533 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
CSZ chir_01 CA N C CB 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
CSZ plan-1 N 0.020
CSZ plan-1 CA 0.020
CSZ plan-1 HN1 0.020
CSZ plan-1 HN2 0.020
CSZ plan-2 C 0.020
CSZ plan-2 CA 0.020
CSZ plan-2 O 0.020
CSZ plan-2 OXT 0.020
# ------------------------------------------------------
|
