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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
OAS OAS 'O-ACETYLSERINE ' peptide 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAS
#
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
OAS N N NH2 0.000 0.000 0.000 0.000
OAS HN1 H H 0.000 0.892 -0.431 0.215
OAS HN2 H H 0.000 -0.286 0.094 -0.968
OAS CA C CH1 0.000 -0.870 0.484 1.081
OAS HA H H 0.000 -0.965 1.577 1.013
OAS CB C CH2 0.000 -2.252 -0.155 0.947
OAS HB2 H H 0.000 -2.870 0.209 1.770
OAS HB3 H H 0.000 -2.130 -1.237 1.036
OAS OG O O2 -0.500 -2.912 0.170 -0.358
OAS C1A C C 0.000 -4.047 -0.251 -0.673
OAS OAC O O -0.500 -4.685 -0.981 0.119
OAS C2A C CH3 0.000 -4.647 0.117 -2.004
OAS HC23 H H 0.000 -4.739 1.171 -2.072
OAS HC22 H H 0.000 -4.021 -0.232 -2.784
OAS HC21 H H 0.000 -5.605 -0.326 -2.097
OAS C C C 0.000 -0.270 0.114 2.413
OAS O O OC -0.500 0.428 -0.918 2.520
OAS OXT O OC -0.500 -0.471 0.840 3.411
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
OAS N n/a CA START
OAS HN1 N . .
OAS HN2 N . .
OAS CA N C .
OAS HA CA . .
OAS CB CA OG .
OAS HB2 CB . .
OAS HB3 CB . .
OAS OG CB C1A .
OAS C1A OG C2A .
OAS OAC C1A . .
OAS C2A C1A HC21 .
OAS HC23 C2A . .
OAS HC22 C2A . .
OAS HC21 C2A . .
OAS C CA . END
OAS O C . .
OAS 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
OAS CA N single 1.450 0.020
OAS CB CA single 1.524 0.020
OAS C CA single 1.500 0.020
OAS HA CA single 1.099 0.020
OAS OG CB single 1.426 0.020
OAS HB2 CB single 1.092 0.020
OAS HB3 CB single 1.092 0.020
OAS C1A OG deloc 1.454 0.020
OAS O C deloc 1.250 0.020
OAS OXT C deloc 1.250 0.020
OAS C2A C1A single 1.500 0.020
OAS HC21 C2A single 1.059 0.020
OAS HC22 C2A single 1.059 0.020
OAS HC23 C2A single 1.059 0.020
OAS OAC C1A deloc 1.220 0.020
OAS HN1 N single 1.010 0.020
OAS 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
OAS HN1 N HN2 120.000 3.000
OAS HN1 N CA 120.000 3.000
OAS HN2 N CA 120.000 3.000
OAS N CA HA 109.470 3.000
OAS N CA CB 109.470 3.000
OAS N CA C 109.470 3.000
OAS HA CA CB 108.340 3.000
OAS HA CA C 108.810 3.000
OAS CB CA C 109.470 3.000
OAS CA CB HB2 109.470 3.000
OAS CA CB HB3 109.470 3.000
OAS CA CB OG 109.470 3.000
OAS HB2 CB HB3 107.900 3.000
OAS HB2 CB OG 109.470 3.000
OAS HB3 CB OG 109.470 3.000
OAS CB OG C1A 120.000 3.000
OAS OG C1A OAC 119.000 3.000
OAS OG C1A C2A 120.000 3.000
OAS OAC C1A C2A 123.000 3.000
OAS C1A C2A HC23 109.470 3.000
OAS C1A C2A HC22 109.470 3.000
OAS C1A C2A HC21 109.470 3.000
OAS HC23 C2A HC22 109.470 3.000
OAS HC23 C2A HC21 109.470 3.000
OAS HC22 C2A HC21 109.470 3.000
OAS CA C O 118.500 3.000
OAS CA C OXT 118.500 3.000
OAS 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
OAS var_1 HN2 N CA C 175.000 20.000 1
OAS var_2 N CA CB OG -59.951 20.000 3
OAS var_3 CA CB OG C1A -179.985 20.000 1
OAS var_4 CB OG C1A C2A -179.979 20.000 1
OAS var_5 OG C1A C2A HC21 179.993 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
OAS 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
OAS plan-1 N 0.020
OAS plan-1 CA 0.020
OAS plan-1 HN1 0.020
OAS plan-1 HN2 0.020
OAS plan-2 C 0.020
OAS plan-2 CA 0.020
OAS plan-2 O 0.020
OAS plan-2 OXT 0.020
OAS plan-3 C1A 0.020
OAS plan-3 OG 0.020
OAS plan-3 C2A 0.020
OAS plan-3 OAC 0.020
# ------------------------------------------------------
|
