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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
DPQ DPQ '(S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOH' peptide 24 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPQ
#
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
DPQ N N NH2 0.000 0.000 0.000 0.000
DPQ HN1 H H 0.000 0.880 0.076 -0.497
DPQ HN2 H H 0.000 -0.059 0.327 0.957
DPQ CA C CH1 0.000 -1.178 -0.578 -0.661
DPQ HA H H 0.000 -1.461 -1.512 -0.155
DPQ CB C CH2 0.000 -2.341 0.414 -0.588
DPQ HB1 H H 0.000 -3.188 0.024 -1.156
DPQ HB2 H H 0.000 -2.029 1.371 -1.012
DPQ CG C CR6 0.000 -2.745 0.609 0.851
DPQ CD2 C CR16 0.000 -2.229 1.631 1.519
DPQ HD2 H H 0.000 -1.541 2.311 1.032
DPQ CE2 C CR6 0.000 -2.598 1.835 2.932
DPQ OE2 O O 0.000 -2.396 2.898 3.488
DPQ CZ C CR6 0.000 -3.223 0.705 3.649
DPQ OH O OH1 0.000 -3.279 0.700 5.007
DPQ HH H H 0.000 -2.872 1.508 5.349
DPQ CE1 C CR16 0.000 -3.726 -0.313 2.953
DPQ HE1 H H 0.000 -4.167 -1.141 3.494
DPQ CD1 C CH2 0.000 -3.708 -0.363 1.457
DPQ HD12 H H 0.000 -4.718 -0.143 1.107
DPQ HD11 H H 0.000 -3.435 -1.379 1.164
DPQ C C C 0.000 -0.853 -0.866 -2.104
DPQ O O OC -0.500 0.111 -0.291 -2.655
DPQ OXT O OC -0.500 -1.548 -1.682 -2.750
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
DPQ N n/a CA START
DPQ HN1 N . .
DPQ HN2 N . .
DPQ CA N C .
DPQ HA CA . .
DPQ CB CA CG .
DPQ HB1 CB . .
DPQ HB2 CB . .
DPQ CG CB CD2 .
DPQ CD2 CG CE2 .
DPQ HD2 CD2 . .
DPQ CE2 CD2 CZ .
DPQ OE2 CE2 . .
DPQ CZ CE2 CE1 .
DPQ OH CZ HH .
DPQ HH OH . .
DPQ CE1 CZ CD1 .
DPQ HE1 CE1 . .
DPQ CD1 CE1 HD11 .
DPQ HD12 CD1 . .
DPQ HD11 CD1 . .
DPQ C CA . END
DPQ O C . .
DPQ OXT C . .
DPQ CG CD1 . ADD
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
DPQ OE2 CE2 double 1.250 0.020
DPQ CA N single 1.450 0.020
DPQ C CA single 1.500 0.020
DPQ CB CA single 1.524 0.020
DPQ HA CA single 1.099 0.020
DPQ O C deloc 1.250 0.020
DPQ OXT C deloc 1.250 0.020
DPQ CG CB single 1.511 0.020
DPQ HB1 CB single 1.092 0.020
DPQ HB2 CB single 1.092 0.020
DPQ CG CD1 single 1.511 0.020
DPQ CD2 CG double 1.390 0.020
DPQ CD1 CE1 single 1.457 0.020
DPQ HD11 CD1 single 1.092 0.020
DPQ HD12 CD1 single 1.092 0.020
DPQ CE2 CD2 single 1.390 0.020
DPQ HD2 CD2 single 1.083 0.020
DPQ CE1 CZ double 1.390 0.020
DPQ HE1 CE1 single 1.083 0.020
DPQ CZ CE2 single 1.487 0.020
DPQ OH CZ single 1.362 0.020
DPQ HH OH single 0.967 0.020
DPQ HN1 N single 1.010 0.020
DPQ 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
DPQ HN1 N HN2 120.000 3.000
DPQ HN1 N CA 120.000 3.000
DPQ HN2 N CA 120.000 3.000
DPQ N CA HA 109.470 3.000
DPQ N CA CB 109.470 3.000
DPQ N CA C 109.470 3.000
DPQ HA CA CB 108.340 3.000
DPQ HA CA C 108.810 3.000
DPQ CB CA C 109.470 3.000
DPQ CA CB HB1 109.470 3.000
DPQ CA CB HB2 109.470 3.000
DPQ CA CB CG 109.470 3.000
DPQ HB1 CB HB2 107.900 3.000
DPQ HB1 CB CG 109.470 3.000
DPQ HB2 CB CG 109.470 3.000
DPQ CB CG CD2 120.000 3.000
DPQ CB CG CD1 120.000 3.000
DPQ CD2 CG CD1 120.000 3.000
DPQ CG CD2 HD2 120.000 3.000
DPQ CG CD2 CE2 120.000 3.000
DPQ HD2 CD2 CE2 120.000 3.000
DPQ CD2 CE2 OE2 120.000 3.000
DPQ CD2 CE2 CZ 120.000 3.000
DPQ OE2 CE2 CZ 120.000 3.000
DPQ CE2 CZ OH 120.000 3.000
DPQ CE2 CZ CE1 120.000 3.000
DPQ OH CZ CE1 120.000 3.000
DPQ CZ OH HH 109.470 3.000
DPQ CZ CE1 HE1 120.000 3.000
DPQ CZ CE1 CD1 120.000 3.000
DPQ HE1 CE1 CD1 120.000 3.000
DPQ CE1 CD1 HD12 109.470 3.000
DPQ CE1 CD1 HD11 109.470 3.000
DPQ CE1 CD1 CG 109.500 3.000
DPQ HD12 CD1 HD11 107.900 3.000
DPQ HD12 CD1 CG 109.470 3.000
DPQ HD11 CD1 CG 109.470 3.000
DPQ CA C O 118.500 3.000
DPQ CA C OXT 118.500 3.000
DPQ 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
DPQ var_1 HN2 N CA C 175.000 20.000 1
DPQ var_2 N CA CB CG -65.011 20.000 3
DPQ var_3 CA CB CG CD2 94.773 20.000 2
DPQ CONST_1 CB CG CD1 CE1 150.000 0.000 0
DPQ CONST_2 CB CG CD2 CE2 180.000 0.000 0
DPQ CONST_3 CG CD2 CE2 CZ 30.000 0.000 0
DPQ CONST_4 CD2 CE2 CZ CE1 -30.000 0.000 0
DPQ var_4 CE2 CZ OH HH 0.288 20.000 1
DPQ CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DPQ CONST_6 CZ CE1 CD1 CG 30.000 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
DPQ chir_01 CA N C CB positiv
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
DPQ plan-1 N 0.020
DPQ plan-1 CA 0.020
DPQ plan-1 HN1 0.020
DPQ plan-1 HN2 0.020
DPQ plan-2 C 0.020
DPQ plan-2 CA 0.020
DPQ plan-2 O 0.020
DPQ plan-2 OXT 0.020
DPQ plan-3 CG 0.020
DPQ plan-3 CB 0.020
DPQ plan-3 CD1 0.020
DPQ plan-3 CD2 0.020
DPQ plan-3 CE1 0.020
DPQ plan-3 CE2 0.020
DPQ plan-3 CZ 0.020
DPQ plan-3 HD2 0.020
DPQ plan-3 HE1 0.020
DPQ plan-3 OE2 0.020
DPQ plan-3 OH 0.020
# ------------------------------------------------------
|
