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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
DSN DSN 'D-SERINE ' peptide 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSN
#
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
DSN N N NH2 0.000 0.000 0.000 0.000
DSN HN1 H H 0.000 -0.904 -0.139 0.425
DSN HN2 H H 0.000 0.413 0.920 -0.028
DSN CA C CH1 0.000 0.706 -1.122 -0.570
DSN HA H H 0.000 1.692 -1.207 -0.092
DSN CB C CH2 0.000 0.892 -0.962 -2.072
DSN HB2 H H 0.000 1.458 -0.051 -2.276
DSN HB3 H H 0.000 -0.084 -0.900 -2.558
DSN OG O OH1 0.000 1.604 -2.086 -2.576
DSN HG H H 0.000 1.233 -2.343 -3.431
DSN C C C 0.000 -0.102 -2.366 -0.265
DSN O O OC -0.500 -1.352 -2.424 -0.235
DSN OXT O OC -0.500 0.630 -3.343 0.007
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
DSN N n/a CA START
DSN HN1 N . .
DSN HN2 N . .
DSN CA N C .
DSN HA CA . .
DSN CB CA OG .
DSN HB2 CB . .
DSN HB3 CB . .
DSN OG CB HG .
DSN HG OG . .
DSN C CA . END
DSN O C . .
DSN 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
DSN CA N single 1.450 0.020
DSN C CA single 1.500 0.020
DSN CB CA single 1.524 0.020
DSN HA CA single 1.099 0.020
DSN O C deloc 1.250 0.020
DSN OXT C deloc 1.250 0.020
DSN OG CB single 1.432 0.020
DSN HB2 CB single 1.092 0.020
DSN HB3 CB single 1.092 0.020
DSN HG OG single 0.967 0.020
DSN HN1 N single 1.010 0.020
DSN 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
DSN HN1 N HN2 120.000 3.000
DSN HN1 N CA 120.000 3.000
DSN HN2 N CA 120.000 3.000
DSN N CA HA 109.470 3.000
DSN N CA CB 109.470 3.000
DSN N CA C 109.470 3.000
DSN HA CA CB 108.340 3.000
DSN HA CA C 108.810 3.000
DSN CB CA C 109.470 3.000
DSN CA CB HB2 109.470 3.000
DSN CA CB HB3 109.470 3.000
DSN CA CB OG 109.470 3.000
DSN HB2 CB HB3 107.900 3.000
DSN HB2 CB OG 109.470 3.000
DSN HB3 CB OG 109.470 3.000
DSN CB OG HG 109.470 3.000
DSN CA C O 118.500 3.000
DSN CA C OXT 118.500 3.000
DSN 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
DSN var_1 HN2 N CA C 175.000 20.000 1
DSN var_2 N CA CB OG 179.403 20.000 3
DSN var_3 CA CB OG HG 140.629 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
DSN 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
DSN plan-1 N 0.020
DSN plan-1 CA 0.020
DSN plan-1 HN1 0.020
DSN plan-1 HN2 0.020
DSN plan-2 C 0.020
DSN plan-2 CA 0.020
DSN plan-2 O 0.020
DSN plan-2 OXT 0.020
# ------------------------------------------------------
|
