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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
MPT MPT 'BETA-MERCAPTOPROPIONIC ACID ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPT
#
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
MPT OXT O OC -0.500 0.000 0.000 0.000
MPT C C C 0.000 -0.925 0.000 -0.842
MPT O O OC -0.500 -0.658 0.000 -2.065
MPT CA C CH2 0.000 -2.361 0.000 -0.386
MPT HA1 H H 0.000 -2.550 0.891 0.216
MPT HA2 H H 0.000 -2.550 -0.891 0.216
MPT CB C CH2 0.000 -3.284 0.000 -1.604
MPT HB1 H H 0.000 -3.092 -0.891 -2.205
MPT HB2 H H 0.000 -3.092 0.891 -2.205
MPT SG S SH1 0.000 -5.012 0.000 -1.054
MPT HG H H 0.000 -5.546 0.000 -2.273
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
MPT OXT n/a C START
MPT C OXT CA .
MPT O C . .
MPT CA C CB .
MPT HA1 CA . .
MPT HA2 CA . .
MPT CB CA SG .
MPT HB1 CB . .
MPT HB2 CB . .
MPT SG CB HG .
MPT HG SG . END
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
MPT CA C single 1.510 0.020
MPT CB CA single 1.524 0.020
MPT HA1 CA single 1.092 0.020
MPT HA2 CA single 1.092 0.020
MPT O C deloc 1.250 0.020
MPT C OXT deloc 1.250 0.020
MPT SG CB single 1.810 0.020
MPT HB1 CB single 1.092 0.020
MPT HB2 CB single 1.092 0.020
MPT HG SG single 1.330 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
MPT OXT C O 123.000 3.000
MPT OXT C CA 118.500 3.000
MPT O C CA 118.500 3.000
MPT C CA HA1 109.470 3.000
MPT C CA HA2 109.470 3.000
MPT C CA CB 109.470 3.000
MPT HA1 CA HA2 107.900 3.000
MPT HA1 CA CB 109.470 3.000
MPT HA2 CA CB 109.470 3.000
MPT CA CB HB1 109.470 3.000
MPT CA CB HB2 109.470 3.000
MPT CA CB SG 109.470 3.000
MPT HB1 CB HB2 107.900 3.000
MPT HB1 CB SG 109.470 3.000
MPT HB2 CB SG 109.470 3.000
MPT CB SG HG 96.000 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
MPT var_1 OXT C CA CB 180.000 20.000 3
MPT var_2 C CA CB SG 180.000 20.000 3
MPT var_3 CA CB SG HG 180.000 20.000 1
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
MPT plan-1 C 0.020
MPT plan-1 CA 0.000
MPT plan-1 O 0.000
MPT plan-1 OXT 0.000
# ------------------------------------------------------
|
