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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
DGL DGL 'D-GLUTAMIC ACID ' peptide 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGL
#
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
DGL N N NH2 0.000 0.000 0.000 0.000
DGL HN1 H H 0.000 0.368 -0.933 0.146
DGL HN2 H H 0.000 0.596 0.802 0.169
DGL CA C CH1 0.000 -1.385 0.188 -0.452
DGL HA H H 0.000 -1.393 0.801 -1.364
DGL CB C CH2 0.000 -2.188 0.893 0.643
DGL HB2 H H 0.000 -2.107 0.329 1.574
DGL HB3 H H 0.000 -3.236 0.952 0.344
DGL CG C CH2 0.000 -1.634 2.305 0.851
DGL HG2 H H 0.000 -1.715 2.868 -0.082
DGL HG3 H H 0.000 -0.585 2.244 1.148
DGL CD C C 0.000 -2.425 3.001 1.929
DGL OE1 O OC -0.500 -3.369 2.405 2.495
DGL OE2 O OC -0.500 -2.136 4.173 2.258
DGL C C C 0.000 -2.005 -1.155 -0.743
DGL O O OC -0.500 -1.509 -2.192 -0.250
DGL OXT O OC -0.500 -3.015 -1.232 -1.477
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
DGL N n/a CA START
DGL HN1 N . .
DGL HN2 N . .
DGL CA N C .
DGL HA CA . .
DGL CB CA CG .
DGL HB2 CB . .
DGL HB3 CB . .
DGL CG CB CD .
DGL HG2 CG . .
DGL HG3 CG . .
DGL CD CG OE2 .
DGL OE1 CD . .
DGL OE2 CD . .
DGL C CA . END
DGL O C . .
DGL 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
DGL CA N single 1.450 0.020
DGL C CA single 1.500 0.020
DGL CB CA single 1.524 0.020
DGL HA CA single 1.099 0.020
DGL O C deloc 1.250 0.020
DGL OXT C deloc 1.250 0.020
DGL CG CB single 1.524 0.020
DGL HB2 CB single 1.092 0.020
DGL HB3 CB single 1.092 0.020
DGL CD CG single 1.510 0.020
DGL HG2 CG single 1.092 0.020
DGL HG3 CG single 1.092 0.020
DGL OE1 CD deloc 1.250 0.020
DGL OE2 CD deloc 1.250 0.020
DGL HN1 N single 1.010 0.020
DGL 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
DGL HN1 N HN2 120.000 3.000
DGL HN1 N CA 120.000 3.000
DGL HN2 N CA 120.000 3.000
DGL N CA HA 109.470 3.000
DGL N CA CB 109.470 3.000
DGL N CA C 109.470 3.000
DGL HA CA CB 108.340 3.000
DGL HA CA C 108.810 3.000
DGL CB CA C 109.470 3.000
DGL CA CB HB2 109.470 3.000
DGL CA CB HB3 109.470 3.000
DGL CA CB CG 111.000 3.000
DGL HB2 CB HB3 107.900 3.000
DGL HB2 CB CG 109.470 3.000
DGL HB3 CB CG 109.470 3.000
DGL CB CG HG2 109.470 3.000
DGL CB CG HG3 109.470 3.000
DGL CB CG CD 109.470 3.000
DGL HG2 CG HG3 107.900 3.000
DGL HG2 CG CD 109.470 3.000
DGL HG3 CG CD 109.470 3.000
DGL CG CD OE1 118.500 3.000
DGL CG CD OE2 118.500 3.000
DGL OE1 CD OE2 123.000 3.000
DGL CA C O 118.500 3.000
DGL CA C OXT 118.500 3.000
DGL 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
DGL var_1 HN2 N CA C 175.000 20.000 1
DGL var_2 N CA CB CG 65.029 20.000 3
DGL var_3 CA CB CG CD 179.999 20.000 3
DGL var_4 CB CG CD OE2 -179.984 20.000 3
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
DGL 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
DGL plan-1 N 0.020
DGL plan-1 CA 0.020
DGL plan-1 HN1 0.020
DGL plan-1 HN2 0.020
DGL plan-2 C 0.020
DGL plan-2 CA 0.020
DGL plan-2 O 0.020
DGL plan-2 OXT 0.020
DGL plan-3 CD 0.020
DGL plan-3 CG 0.020
DGL plan-3 OE1 0.020
DGL plan-3 OE2 0.020
# ------------------------------------------------------
|
