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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
DPN DPN 'D-PHENYLALANINE ' peptide 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPN
#
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
DPN N N NH2 0.000 0.000 0.000 0.000
DPN HN1 H H 0.000 0.589 0.326 0.757
DPN HN2 H H 0.000 0.389 -0.082 -0.932
DPN CA C CH1 0.000 -1.404 -0.351 0.251
DPN HA H H 0.000 -1.592 -1.377 -0.094
DPN CB C CH2 0.000 -2.316 0.617 -0.506
DPN HB2 H H 0.000 -2.068 1.643 -0.228
DPN HB3 H H 0.000 -3.357 0.413 -0.249
DPN CG C CR6 0.000 -2.119 0.436 -1.989
DPN CD2 C CR16 0.000 -1.165 1.183 -2.656
DPN HD2 H H 0.000 -0.559 1.898 -2.113
DPN CE2 C CR16 0.000 -0.985 1.017 -4.016
DPN HE2 H H 0.000 -0.239 1.603 -4.539
DPN CZ C CR16 0.000 -1.757 0.104 -4.710
DPN HZ H H 0.000 -1.613 -0.030 -5.775
DPN CE1 C CR16 0.000 -2.714 -0.639 -4.043
DPN HE1 H H 0.000 -3.321 -1.352 -4.587
DPN CD1 C CR16 0.000 -2.894 -0.473 -2.683
DPN HD1 H H 0.000 -3.644 -1.054 -2.161
DPN C C C 0.000 -1.689 -0.257 1.728
DPN O O OC -0.500 -0.940 0.418 2.468
DPN OXT O OC -0.500 -2.675 -0.854 2.215
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
DPN N n/a CA START
DPN HN1 N . .
DPN HN2 N . .
DPN CA N C .
DPN HA CA . .
DPN CB CA CG .
DPN HB2 CB . .
DPN HB3 CB . .
DPN CG CB CD2 .
DPN CD2 CG CE2 .
DPN HD2 CD2 . .
DPN CE2 CD2 CZ .
DPN HE2 CE2 . .
DPN CZ CE2 CE1 .
DPN HZ CZ . .
DPN CE1 CZ CD1 .
DPN HE1 CE1 . .
DPN CD1 CE1 HD1 .
DPN HD1 CD1 . .
DPN C CA . END
DPN O C . .
DPN OXT C . .
DPN 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
DPN CA N single 1.450 0.020
DPN C CA single 1.500 0.020
DPN CB CA single 1.524 0.020
DPN HA CA single 1.099 0.020
DPN O C deloc 1.250 0.020
DPN OXT C deloc 1.250 0.020
DPN CG CB single 1.511 0.020
DPN HB2 CB single 1.092 0.020
DPN HB3 CB single 1.092 0.020
DPN CG CD1 double 1.390 0.020
DPN CD2 CG single 1.390 0.020
DPN CD1 CE1 single 1.390 0.020
DPN HD1 CD1 single 1.083 0.020
DPN CE2 CD2 double 1.390 0.020
DPN HD2 CD2 single 1.083 0.020
DPN CE1 CZ double 1.390 0.020
DPN HE1 CE1 single 1.083 0.020
DPN CZ CE2 single 1.390 0.020
DPN HE2 CE2 single 1.083 0.020
DPN HZ CZ single 1.083 0.020
DPN HN1 N single 1.010 0.020
DPN 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
DPN HN1 N HN2 120.000 3.000
DPN HN1 N CA 120.000 3.000
DPN HN2 N CA 120.000 3.000
DPN N CA HA 109.470 3.000
DPN N CA CB 109.470 3.000
DPN N CA C 109.470 3.000
DPN HA CA CB 108.340 3.000
DPN HA CA C 108.810 3.000
DPN CB CA C 109.470 3.000
DPN CA CB HB2 109.470 3.000
DPN CA CB HB3 109.470 3.000
DPN CA CB CG 109.470 3.000
DPN HB2 CB HB3 107.900 3.000
DPN HB2 CB CG 109.470 3.000
DPN HB3 CB CG 109.470 3.000
DPN CB CG CD2 120.000 3.000
DPN CB CG CD1 120.000 3.000
DPN CD2 CG CD1 120.000 3.000
DPN CG CD2 HD2 120.000 3.000
DPN CG CD2 CE2 120.000 3.000
DPN HD2 CD2 CE2 120.000 3.000
DPN CD2 CE2 HE2 120.000 3.000
DPN CD2 CE2 CZ 120.000 3.000
DPN HE2 CE2 CZ 120.000 3.000
DPN CE2 CZ HZ 120.000 3.000
DPN CE2 CZ CE1 120.000 3.000
DPN HZ CZ CE1 120.000 3.000
DPN CZ CE1 HE1 120.000 3.000
DPN CZ CE1 CD1 120.000 3.000
DPN HE1 CE1 CD1 120.000 3.000
DPN CE1 CD1 HD1 120.000 3.000
DPN CE1 CD1 CG 120.000 3.000
DPN HD1 CD1 CG 120.000 3.000
DPN CA C O 118.500 3.000
DPN CA C OXT 118.500 3.000
DPN 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
DPN var_1 HN2 N CA C 175.000 20.000 1
DPN var_2 N CA CB CG 65.009 20.000 3
DPN var_3 CA CB CG CD2 -90.230 20.000 2
DPN CONST_1 CB CG CD1 CE1 180.000 0.000 0
DPN CONST_2 CB CG CD2 CE2 180.000 0.000 0
DPN CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
DPN CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
DPN CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DPN CONST_6 CZ CE1 CD1 CG 0.000 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
DPN 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
DPN plan-1 N 0.020
DPN plan-1 CA 0.020
DPN plan-1 HN1 0.020
DPN plan-1 HN2 0.020
DPN plan-2 C 0.020
DPN plan-2 CA 0.020
DPN plan-2 O 0.020
DPN plan-2 OXT 0.020
DPN plan-3 CG 0.020
DPN plan-3 CB 0.020
DPN plan-3 CD1 0.020
DPN plan-3 CD2 0.020
DPN plan-3 CE1 0.020
DPN plan-3 CE2 0.020
DPN plan-3 CZ 0.020
DPN plan-3 HD1 0.020
DPN plan-3 HD2 0.020
DPN plan-3 HE1 0.020
DPN plan-3 HE2 0.020
DPN plan-3 HZ 0.020
# ------------------------------------------------------
|
