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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
DCY DCY 'D-CYSTEINE ' peptide 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCY
#
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
DCY N N NH2 0.000 0.000 0.000 0.000
DCY HN1 H H 0.000 0.556 -0.442 -0.723
DCY HN2 H H 0.000 0.443 0.274 0.869
DCY CA C CH1 0.000 -1.434 0.241 -0.210
DCY HA H H 0.000 -1.653 1.307 -0.052
DCY CB C CH2 0.000 -2.242 -0.597 0.781
DCY HB2 H H 0.000 -2.025 -1.655 0.622
DCY HB3 H H 0.000 -3.308 -0.418 0.623
DCY SG S SH1 0.000 -1.793 -0.132 2.475
DCY HG H H 0.000 -2.617 -0.986 3.077
DCY C C C 0.000 -1.807 -0.144 -1.617
DCY O O OC -0.500 -1.183 -1.057 -2.202
DCY OXT O OC -0.500 -2.742 0.447 -2.202
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
DCY N n/a CA START
DCY HN1 N . .
DCY HN2 N . .
DCY CA N C .
DCY HA CA . .
DCY CB CA SG .
DCY HB2 CB . .
DCY HB3 CB . .
DCY SG CB HG .
DCY HG SG . .
DCY C CA . END
DCY O C . .
DCY 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
DCY CA N single 1.450 0.020
DCY C CA single 1.500 0.020
DCY CB CA single 1.524 0.020
DCY HA CA single 1.099 0.020
DCY O C deloc 1.250 0.020
DCY OXT C deloc 1.250 0.020
DCY SG CB single 1.810 0.020
DCY HB2 CB single 1.092 0.020
DCY HB3 CB single 1.092 0.020
DCY HG SG single 1.330 0.020
DCY HN1 N single 1.010 0.020
DCY 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
DCY HN1 N HN2 120.000 3.000
DCY HN1 N CA 120.000 3.000
DCY HN2 N CA 120.000 3.000
DCY N CA HA 109.470 3.000
DCY N CA CB 109.470 3.000
DCY N CA C 109.470 3.000
DCY HA CA CB 108.340 3.000
DCY HA CA C 108.810 3.000
DCY CB CA C 109.470 3.000
DCY CA CB HB2 109.470 3.000
DCY CA CB HB3 109.470 3.000
DCY CA CB SG 112.500 3.000
DCY HB2 CB HB3 107.900 3.000
DCY HB2 CB SG 109.470 3.000
DCY HB3 CB SG 109.470 3.000
DCY CB SG HG 96.000 3.000
DCY CA C O 118.500 3.000
DCY CA C OXT 118.500 3.000
DCY 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
DCY var_1 HN2 N CA C 175.000 20.000 1
DCY var_2 N CA CB SG 59.987 20.000 3
DCY var_3 CA CB SG HG 179.999 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
DCY chir_01 CA N C CB 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
DCY plan-1 N 0.020
DCY plan-1 CA 0.020
DCY plan-1 HN1 0.020
DCY plan-1 HN2 0.020
DCY plan-2 C 0.020
DCY plan-2 CA 0.020
DCY plan-2 O 0.020
DCY plan-2 OXT 0.020
# ------------------------------------------------------
|
