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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
CSB CSB 'CYS BOUND TO LEAD ION ' peptide 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSB
#
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
CSB N N NH2 0.000 0.000 0.000 0.000
CSB HN1 H H 0.000 -0.716 -0.298 0.652
CSB HN2 H H 0.000 -0.273 0.442 -0.870
CSB CA C CH1 0.000 1.420 -0.206 0.314
CSB HA H H 0.000 1.788 -0.987 -0.366
CSB CB C CH2 0.000 2.268 1.049 0.053
CSB HB2 H H 0.000 2.143 1.311 -1.000
CSB HB3 H H 0.000 3.310 0.781 0.239
CSB SG S S2 0.000 1.809 2.475 1.097
CSB PB PB PB 1.000 1.494 2.772 2.681
CSB C C C 0.000 1.510 -0.770 1.729
CSB O O OC -0.500 0.519 -1.335 2.245
CSB OXT O OC -0.500 2.627 -0.719 2.290
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
CSB N n/a CA START
CSB HN1 N . .
CSB HN2 N . .
CSB CA N C .
CSB HA CA . .
CSB CB CA SG .
CSB HB2 CB . .
CSB HB3 CB . .
CSB SG CB PB .
CSB PB SG . .
CSB C CA . END
CSB O C . .
CSB 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
CSB CA N single 1.450 0.020
CSB CB CA single 1.524 0.020
CSB C CA single 1.500 0.020
CSB HA CA single 1.099 0.020
CSB SG CB single 1.762 0.020
CSB HB2 CB single 1.092 0.020
CSB HB3 CB single 1.092 0.020
CSB PB SG single 2.450 0.020
CSB O C deloc 1.250 0.020
CSB OXT C deloc 1.250 0.020
CSB HN1 N single 1.010 0.020
CSB 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
CSB HN1 N HN2 120.000 3.000
CSB HN1 N CA 120.000 3.000
CSB HN2 N CA 120.000 3.000
CSB N CA HA 109.470 3.000
CSB N CA CB 109.470 3.000
CSB N CA C 109.470 3.000
CSB HA CA CB 108.340 3.000
CSB HA CA C 108.810 3.000
CSB CB CA C 109.470 3.000
CSB CA CB HB2 109.470 3.000
CSB CA CB HB3 109.470 3.000
CSB CA CB SG 109.500 3.000
CSB HB2 CB HB3 107.900 3.000
CSB HB2 CB SG 109.500 3.000
CSB HB3 CB SG 109.500 3.000
CSB CB SG PB 137.808 3.000
CSB CA C O 118.500 3.000
CSB CA C OXT 118.500 3.000
CSB 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
CSB var_1 HN2 N CA C 175.000 20.000 1
CSB var_2 N CA CB SG 63.001 20.000 3
CSB var_3 CA CB SG PB 46.950 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
CSB 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
CSB plan-1 N 0.020
CSB plan-1 CA 0.020
CSB plan-1 HN1 0.020
CSB plan-1 HN2 0.020
CSB plan-2 C 0.020
CSB plan-2 CA 0.020
CSB plan-2 O 0.020
CSB plan-2 OXT 0.020
# ------------------------------------------------------
|
