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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
OSE OSE 'O-SULFO-L-SERINE ' peptide 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSE
#
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
OSE N N NH2 0.000 0.000 0.000 0.000
OSE HN1 H H 0.000 0.703 -0.157 -0.706
OSE HN2 H H 0.000 -0.186 0.934 0.333
OSE CA C CH1 0.000 -0.743 -1.115 0.535
OSE HA H H 0.000 -0.475 -1.251 1.592
OSE CB C CH2 0.000 -2.245 -0.892 0.427
OSE HB2 H H 0.000 -2.517 -0.734 -0.619
OSE HB3 H H 0.000 -2.527 -0.014 1.011
OSE OG O O2 0.000 -2.924 -2.036 0.929
OSE S S ST 0.000 -4.558 -2.071 0.934
OSE O1S O OS 0.000 -5.016 -0.964 1.752
OSE O2S O OS 0.000 -5.030 -2.214 -0.430
OSE O3S O OH1 0.000 -4.908 -3.450 1.733
OSE H3S H H 0.000 -4.507 -4.284 1.455
OSE C C C 0.000 -0.331 -2.346 -0.244
OSE O O OC -0.500 -0.056 -2.369 -1.464
OSE OXT O OC -0.500 -0.337 -3.374 0.470
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
OSE N n/a CA START
OSE HN1 N . .
OSE HN2 N . .
OSE CA N C .
OSE HA CA . .
OSE CB CA OG .
OSE HB2 CB . .
OSE HB3 CB . .
OSE OG CB S .
OSE S OG O3S .
OSE O1S S . .
OSE O2S S . .
OSE O3S S H3S .
OSE H3S O3S . .
OSE C CA . END
OSE O C . .
OSE 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
OSE CA N single 1.450 0.020
OSE CB CA single 1.524 0.020
OSE C CA single 1.500 0.020
OSE HA CA single 1.099 0.020
OSE OG CB single 1.426 0.020
OSE HB2 CB single 1.092 0.020
OSE HB3 CB single 1.092 0.020
OSE S OG single 1.535 0.020
OSE O C deloc 1.250 0.020
OSE OXT C deloc 1.250 0.020
OSE O1S S double 1.436 0.020
OSE O2S S double 1.436 0.020
OSE O3S S single 1.635 0.020
OSE H3S O3S single 0.967 0.020
OSE HN1 N single 1.010 0.020
OSE 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
OSE HN1 N HN2 120.000 3.000
OSE HN1 N CA 120.000 3.000
OSE HN2 N CA 120.000 3.000
OSE N CA HA 109.470 3.000
OSE N CA CB 109.470 3.000
OSE N CA C 109.470 3.000
OSE HA CA CB 108.340 3.000
OSE HA CA C 108.810 3.000
OSE CB CA C 109.470 3.000
OSE CA CB HB2 109.470 3.000
OSE CA CB HB3 109.470 3.000
OSE CA CB OG 109.470 3.000
OSE HB2 CB HB3 107.900 3.000
OSE HB2 CB OG 109.470 3.000
OSE HB3 CB OG 109.470 3.000
OSE CB OG S 120.000 3.000
OSE OG S O1S 109.500 3.000
OSE OG S O2S 109.500 3.000
OSE OG S O3S 109.500 3.000
OSE O1S S O2S 109.500 3.000
OSE O1S S O3S 109.500 3.000
OSE O2S S O3S 109.500 3.000
OSE S O3S H3S 120.000 3.000
OSE CA C O 118.500 3.000
OSE CA C OXT 118.500 3.000
OSE 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
OSE var_1 HN2 N CA C 175.000 20.000 1
OSE var_2 N CA CB OG 178.189 20.000 3
OSE var_3 CA CB OG S -179.980 20.000 1
OSE var_4 CB OG S O3S -173.648 20.000 1
OSE var_5 OG S O3S H3S -52.352 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
OSE chir_01 CA N CB C negativ
OSE chir_02 S OG O1S O2S 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
OSE plan-1 N 0.020
OSE plan-1 CA 0.020
OSE plan-1 HN1 0.020
OSE plan-1 HN2 0.020
OSE plan-2 C 0.020
OSE plan-2 CA 0.020
OSE plan-2 O 0.020
OSE plan-2 OXT 0.020
# ------------------------------------------------------
|
