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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
DAH DAH '3,4-DIHYDROXYPHENYLALANINE ' peptide 24 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAH
#
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
DAH N N NH2 0.000 0.000 0.000 0.000
DAH HN1 H H 0.000 -0.900 -0.071 -0.450
DAH HN2 H H 0.000 0.121 0.597 0.804
DAH CA C CH1 0.000 1.118 -0.754 -0.509
DAH HA H H 0.000 1.858 -0.045 -0.906
DAH CB C CH2 0.000 1.787 -1.571 0.604
DAH HB2 H H 0.000 1.196 -2.477 0.751
DAH HB3 H H 0.000 1.763 -0.970 1.516
DAH CG C CR6 0.000 3.214 -1.946 0.284
DAH CD2 C CR16 0.000 3.471 -3.136 -0.379
DAH HD2 H H 0.000 2.657 -3.790 -0.664
DAH CE2 C CR6 0.000 4.790 -3.482 -0.675
DAH OE2 O OH1 0.000 5.046 -4.651 -1.325
DAH HE2 H H 0.000 4.578 -5.374 -0.884
DAH CZ C CR6 0.000 5.834 -2.633 -0.306
DAH OZ O OH1 0.000 7.124 -2.960 -0.591
DAH HZ H H 0.000 7.170 -3.887 -0.859
DAH CE1 C CR16 0.000 5.559 -1.438 0.359
DAH HE1 H H 0.000 6.369 -0.779 0.645
DAH CD1 C CR16 0.000 4.241 -1.092 0.656
DAH HD1 H H 0.000 4.022 -0.166 1.173
DAH C C C 0.000 0.689 -1.676 -1.642
DAH O O OC -0.500 -0.429 -2.236 -1.677
DAH OXT O OC -0.500 1.539 -1.826 -2.548
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
DAH N n/a CA START
DAH HN1 N . .
DAH HN2 N . .
DAH CA N C .
DAH HA CA . .
DAH CB CA CG .
DAH HB2 CB . .
DAH HB3 CB . .
DAH CG CB CD2 .
DAH CD2 CG CE2 .
DAH HD2 CD2 . .
DAH CE2 CD2 CZ .
DAH OE2 CE2 HE2 .
DAH HE2 OE2 . .
DAH CZ CE2 CE1 .
DAH OZ CZ HZ .
DAH HZ OZ . .
DAH CE1 CZ CD1 .
DAH HE1 CE1 . .
DAH CD1 CE1 HD1 .
DAH HD1 CD1 . .
DAH C CA . END
DAH O C . .
DAH OXT C . .
DAH 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
DAH CA N single 1.450 0.020
DAH C CA single 1.500 0.020
DAH CB CA single 1.524 0.020
DAH HA CA single 1.099 0.020
DAH O C deloc 1.250 0.020
DAH OXT C deloc 1.250 0.020
DAH CG CB single 1.511 0.020
DAH HB2 CB single 1.092 0.020
DAH HB3 CB single 1.092 0.020
DAH CG CD1 double 1.390 0.020
DAH CD2 CG single 1.390 0.020
DAH CD1 CE1 single 1.390 0.020
DAH HD1 CD1 single 1.083 0.020
DAH CE2 CD2 double 1.390 0.020
DAH HD2 CD2 single 1.083 0.020
DAH CE1 CZ double 1.390 0.020
DAH HE1 CE1 single 1.083 0.020
DAH CZ CE2 single 1.487 0.020
DAH OE2 CE2 single 1.362 0.020
DAH OZ CZ single 1.362 0.020
DAH HE2 OE2 single 0.967 0.020
DAH HZ OZ single 0.967 0.020
DAH HN1 N single 1.010 0.020
DAH 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
DAH HN1 N HN2 120.000 3.000
DAH HN1 N CA 120.000 3.000
DAH HN2 N CA 120.000 3.000
DAH N CA HA 109.470 3.000
DAH N CA CB 109.470 3.000
DAH N CA C 109.470 3.000
DAH HA CA CB 108.340 3.000
DAH HA CA C 108.810 3.000
DAH CB CA C 109.470 3.000
DAH CA CB HB2 109.470 3.000
DAH CA CB HB3 109.470 3.000
DAH CA CB CG 109.470 3.000
DAH HB2 CB HB3 107.900 3.000
DAH HB2 CB CG 109.470 3.000
DAH HB3 CB CG 109.470 3.000
DAH CB CG CD2 120.000 3.000
DAH CB CG CD1 120.000 3.000
DAH CD2 CG CD1 120.000 3.000
DAH CG CD2 HD2 120.000 3.000
DAH CG CD2 CE2 120.000 3.000
DAH HD2 CD2 CE2 120.000 3.000
DAH CD2 CE2 OE2 120.000 3.000
DAH CD2 CE2 CZ 120.000 3.000
DAH OE2 CE2 CZ 120.000 3.000
DAH CE2 OE2 HE2 109.470 3.000
DAH CE2 CZ OZ 120.000 3.000
DAH CE2 CZ CE1 120.000 3.000
DAH OZ CZ CE1 120.000 3.000
DAH CZ OZ HZ 109.470 3.000
DAH CZ CE1 HE1 120.000 3.000
DAH CZ CE1 CD1 120.000 3.000
DAH HE1 CE1 CD1 120.000 3.000
DAH CE1 CD1 HD1 120.000 3.000
DAH CE1 CD1 CG 120.000 3.000
DAH HD1 CD1 CG 120.000 3.000
DAH CA C O 118.500 3.000
DAH CA C OXT 118.500 3.000
DAH 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
DAH var_1 HN2 N CA C 175.000 20.000 1
DAH var_2 N CA CB CG -158.172 20.000 3
DAH var_3 CA CB CG CD2 -89.981 20.000 2
DAH CONST_1 CB CG CD1 CE1 180.000 0.000 0
DAH CONST_2 CB CG CD2 CE2 180.000 0.000 0
DAH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
DAH var_4 CD2 CE2 OE2 HE2 -49.532 20.000 1
DAH CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
DAH var_5 CE2 CZ OZ HZ -13.088 20.000 1
DAH CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DAH 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
DAH 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
DAH plan-1 N 0.020
DAH plan-1 CA 0.020
DAH plan-1 HN1 0.020
DAH plan-1 HN2 0.020
DAH plan-2 C 0.020
DAH plan-2 CA 0.020
DAH plan-2 O 0.020
DAH plan-2 OXT 0.020
DAH plan-3 CG 0.020
DAH plan-3 CB 0.020
DAH plan-3 CD1 0.020
DAH plan-3 CD2 0.020
DAH plan-3 CE1 0.020
DAH plan-3 CE2 0.020
DAH plan-3 CZ 0.020
DAH plan-3 HD1 0.020
DAH plan-3 HD2 0.020
DAH plan-3 HE1 0.020
DAH plan-3 OE2 0.020
DAH plan-3 OZ 0.020
# ------------------------------------------------------
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