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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
D4P D4P '(2S)-AMINO(4-HYDROXYPHENYL)ACETIC AC' peptide 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D4P
#
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
D4P N N NH2 0.000 0.000 0.000 0.000
D4P HN1 H H 0.000 0.949 0.330 -0.138
D4P HN2 H H 0.000 -0.215 -0.975 -0.176
D4P CA C CH1 0.000 -1.053 0.926 0.452
D4P HA H H 0.000 -1.759 1.068 -0.378
D4P C1 C CR6 0.000 -1.819 0.410 1.624
D4P C6 C CR16 0.000 -1.157 0.127 2.819
D4P H6 H H 0.000 -0.087 0.281 2.895
D4P C5 C CR16 0.000 -1.873 -0.355 3.914
D4P H5 H H 0.000 -1.359 -0.575 4.842
D4P C4 C CR6 0.000 -3.250 -0.553 3.816
D4P O4 O OH1 0.000 -3.948 -1.022 4.886
D4P H4 H H 0.000 -4.896 -0.920 4.721
D4P C3 C CR16 0.000 -3.911 -0.270 2.621
D4P H3 H H 0.000 -4.980 -0.423 2.544
D4P C2 C CR16 0.000 -3.195 0.212 1.525
D4P H2 H H 0.000 -3.708 0.432 0.597
D4P C C C 0.000 -0.397 2.274 0.748
D4P O O OC -0.500 0.834 2.495 0.709
D4P OXT O OC -0.500 -1.223 3.159 1.067
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
D4P N n/a CA START
D4P HN1 N . .
D4P HN2 N . .
D4P CA N C .
D4P HA CA . .
D4P C1 CA C6 .
D4P C6 C1 C5 .
D4P H6 C6 . .
D4P C5 C6 C4 .
D4P H5 C5 . .
D4P C4 C5 C3 .
D4P O4 C4 H4 .
D4P H4 O4 . .
D4P C3 C4 C2 .
D4P H3 C3 . .
D4P C2 C3 H2 .
D4P H2 C2 . .
D4P C CA . END
D4P O C . .
D4P OXT C . .
D4P C1 C2 . 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
D4P CA N single 1.450 0.020
D4P C CA single 1.500 0.020
D4P C1 CA single 1.480 0.020
D4P HA CA single 1.099 0.020
D4P O C deloc 1.250 0.020
D4P OXT C deloc 1.250 0.020
D4P C1 C2 double 1.390 0.020
D4P C6 C1 single 1.390 0.020
D4P C2 C3 single 1.390 0.020
D4P H2 C2 single 1.083 0.020
D4P C3 C4 double 1.390 0.020
D4P H3 C3 single 1.083 0.020
D4P O4 C4 single 1.362 0.020
D4P C4 C5 single 1.390 0.020
D4P H4 O4 single 0.967 0.020
D4P C5 C6 double 1.390 0.020
D4P H5 C5 single 1.083 0.020
D4P H6 C6 single 1.083 0.020
D4P HN1 N single 1.010 0.020
D4P 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
D4P HN1 N HN2 120.000 3.000
D4P HN1 N CA 120.000 3.000
D4P HN2 N CA 120.000 3.000
D4P N CA HA 109.470 3.000
D4P N CA C1 109.470 3.000
D4P N CA C 109.470 3.000
D4P HA CA C1 109.470 3.000
D4P HA CA C 108.810 3.000
D4P C1 CA C 109.500 3.000
D4P CA C1 C6 120.000 3.000
D4P CA C1 C2 120.000 3.000
D4P C6 C1 C2 120.000 3.000
D4P C1 C6 H6 120.000 3.000
D4P C1 C6 C5 120.000 3.000
D4P H6 C6 C5 120.000 3.000
D4P C6 C5 H5 120.000 3.000
D4P C6 C5 C4 120.000 3.000
D4P H5 C5 C4 120.000 3.000
D4P C5 C4 O4 120.000 3.000
D4P C5 C4 C3 120.000 3.000
D4P O4 C4 C3 120.000 3.000
D4P C4 O4 H4 109.470 3.000
D4P C4 C3 H3 120.000 3.000
D4P C4 C3 C2 120.000 3.000
D4P H3 C3 C2 120.000 3.000
D4P C3 C2 H2 120.000 3.000
D4P C3 C2 C1 120.000 3.000
D4P H2 C2 C1 120.000 3.000
D4P CA C O 118.500 3.000
D4P CA C OXT 118.500 3.000
D4P 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
D4P var_1 HN2 N CA C 175.000 20.000 1
D4P var_2 N CA C1 C6 59.957 20.000 1
D4P CONST_1 CA C1 C2 C3 180.000 0.000 0
D4P CONST_2 CA C1 C6 C5 180.000 0.000 0
D4P CONST_3 C1 C6 C5 C4 0.000 0.000 0
D4P CONST_4 C6 C5 C4 C3 0.000 0.000 0
D4P var_3 C5 C4 O4 H4 167.748 20.000 1
D4P CONST_5 C5 C4 C3 C2 0.000 0.000 0
D4P CONST_6 C4 C3 C2 C1 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
D4P chir_01 CA N C C1 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
D4P plan-1 N 0.020
D4P plan-1 CA 0.020
D4P plan-1 HN1 0.020
D4P plan-1 HN2 0.020
D4P plan-2 C 0.020
D4P plan-2 CA 0.020
D4P plan-2 O 0.020
D4P plan-2 OXT 0.020
D4P plan-3 C1 0.020
D4P plan-3 CA 0.020
D4P plan-3 C2 0.020
D4P plan-3 C6 0.020
D4P plan-3 C3 0.020
D4P plan-3 C4 0.020
D4P plan-3 C5 0.020
D4P plan-3 H2 0.020
D4P plan-3 H3 0.020
D4P plan-3 O4 0.020
D4P plan-3 H5 0.020
D4P plan-3 H6 0.020
# ------------------------------------------------------
|
