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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
DSG DSG 'D-ASPARAGINE ' peptide 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSG
#
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
DSG N N NH2 0.000 0.000 0.000 0.000
DSG HN1 H H 0.000 -0.794 0.426 0.453
DSG HN2 H H 0.000 0.243 -0.959 0.194
DSG CA C CH1 0.000 0.791 0.766 -0.929
DSG HA H H 0.000 0.770 0.245 -1.897
DSG CB C CH2 0.000 2.251 0.887 -0.496
DSG HB2 H H 0.000 2.637 -0.124 -0.355
DSG HB3 H H 0.000 2.268 1.418 0.458
DSG CG C C 0.000 3.113 1.625 -1.503
DSG OD1 O O 0.000 3.705 2.666 -1.224
DSG ND2 N NH2 0.000 3.178 1.010 -2.732
DSG HD22 H H 0.000 2.678 0.141 -2.907
DSG HD21 H H 0.000 3.728 1.413 -3.489
DSG C C C 0.000 0.126 2.117 -1.117
DSG O O OC -0.500 -0.457 2.764 -0.219
DSG OXT O OC -0.500 0.194 2.510 -2.303
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
DSG N n/a CA START
DSG HN1 N . .
DSG HN2 N . .
DSG CA N C .
DSG HA CA . .
DSG CB CA CG .
DSG HB2 CB . .
DSG HB3 CB . .
DSG CG CB ND2 .
DSG OD1 CG . .
DSG ND2 CG HD21 .
DSG HD22 ND2 . .
DSG HD21 ND2 . .
DSG C CA . END
DSG O C . .
DSG 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
DSG CA N single 1.450 0.020
DSG C CA single 1.500 0.020
DSG CB CA single 1.524 0.020
DSG HA CA single 1.099 0.020
DSG O C deloc 1.250 0.020
DSG OXT C deloc 1.250 0.020
DSG CG CB single 1.510 0.020
DSG HB2 CB single 1.092 0.020
DSG HB3 CB single 1.092 0.020
DSG OD1 CG double 1.220 0.020
DSG ND2 CG single 1.332 0.020
DSG HN1 N single 1.010 0.020
DSG HN2 N single 1.010 0.020
DSG HD21 ND2 single 1.010 0.020
DSG HD22 ND2 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
DSG HN1 N HN2 120.000 3.000
DSG HN1 N CA 120.000 3.000
DSG HN2 N CA 120.000 3.000
DSG N CA HA 109.470 3.000
DSG N CA CB 109.470 3.000
DSG N CA C 109.470 3.000
DSG HA CA CB 108.340 3.000
DSG HA CA C 108.810 3.000
DSG CB CA C 109.470 3.000
DSG CA CB HB2 109.470 3.000
DSG CA CB HB3 109.470 3.000
DSG CA CB CG 109.470 3.000
DSG HB2 CB HB3 107.900 3.000
DSG HB2 CB CG 109.470 3.000
DSG HB3 CB CG 109.470 3.000
DSG CB CG OD1 120.500 3.000
DSG CB CG ND2 116.500 3.000
DSG OD1 CG ND2 123.000 3.000
DSG CG ND2 HD22 120.000 3.000
DSG CG ND2 HD21 120.000 3.000
DSG HD22 ND2 HD21 120.000 3.000
DSG CA C O 118.500 3.000
DSG CA C OXT 118.500 3.000
DSG 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
DSG var_1 HN2 N CA C 175.000 20.000 1
DSG var_2 N CA CB CG 176.796 20.000 3
DSG var_3 CA CB CG ND2 -61.458 20.000 3
DSG CONST_1 CB CG ND2 HD21 180.000 0.000 0
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
DSG 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
DSG plan-1 N 0.020
DSG plan-1 CA 0.020
DSG plan-1 HN1 0.020
DSG plan-1 HN2 0.020
DSG plan-2 C 0.020
DSG plan-2 CA 0.020
DSG plan-2 O 0.020
DSG plan-2 OXT 0.020
DSG plan-3 CG 0.020
DSG plan-3 CB 0.020
DSG plan-3 OD1 0.020
DSG plan-3 ND2 0.020
DSG plan-3 HD22 0.020
DSG plan-3 HD21 0.020
DSG plan-4 ND2 0.020
DSG plan-4 CG 0.020
DSG plan-4 HD21 0.020
DSG plan-4 HD22 0.020
# ------------------------------------------------------
|
