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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
DHV DHV '3-hydroxy-D-valine ' peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHV
#
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
DHV N N NH2 0.000 0.000 0.000 0.000
DHV HN1 H H 0.000 -0.001 1.002 -0.150
DHV HN2 H H 0.000 0.882 -0.500 0.007
DHV CA C CH1 0.000 -1.264 -0.721 0.205
DHV HA H H 0.000 -1.215 -1.286 1.146
DHV CB C CT 0.000 -1.493 -1.688 -0.959
DHV OG3 O OH1 0.000 -1.558 -0.953 -2.183
DHV HOG3 H H 0.000 -1.703 -1.564 -2.918
DHV CG2 C CH3 0.000 -2.809 -2.439 -0.745
DHV HG23 H H 0.000 -2.969 -3.110 -1.550
DHV HG22 H H 0.000 -2.763 -2.984 0.163
DHV HG21 H H 0.000 -3.609 -1.747 -0.699
DHV CG1 C CH3 0.000 -0.338 -2.690 -1.025
DHV HG13 H H 0.000 -0.496 -3.360 -1.831
DHV HG12 H H 0.000 0.574 -2.171 -1.172
DHV HG11 H H 0.000 -0.290 -3.236 -0.118
DHV C C C 0.000 -2.401 0.265 0.270
DHV O O OC -0.500 -2.259 1.414 -0.204
DHV OXT O OC -0.500 -3.485 -0.065 0.800
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
DHV N n/a CA START
DHV HN1 N . .
DHV HN2 N . .
DHV CA N C .
DHV HA CA . .
DHV CB CA CG1 .
DHV OG3 CB HOG3 .
DHV HOG3 OG3 . .
DHV CG2 CB HG21 .
DHV HG23 CG2 . .
DHV HG22 CG2 . .
DHV HG21 CG2 . .
DHV CG1 CB HG11 .
DHV HG13 CG1 . .
DHV HG12 CG1 . .
DHV HG11 CG1 . .
DHV C CA . END
DHV O C . .
DHV 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
DHV CA N single 1.450 0.020
DHV CB CA single 1.524 0.020
DHV C CA single 1.500 0.020
DHV CG1 CB single 1.524 0.020
DHV CG2 CB single 1.524 0.020
DHV OG3 CB single 1.432 0.020
DHV O C deloc 1.250 0.020
DHV OXT C deloc 1.250 0.020
DHV HA CA single 1.099 0.020
DHV HG11 CG1 single 1.059 0.020
DHV HG12 CG1 single 1.059 0.020
DHV HG13 CG1 single 1.059 0.020
DHV HG21 CG2 single 1.059 0.020
DHV HG22 CG2 single 1.059 0.020
DHV HG23 CG2 single 1.059 0.020
DHV HOG3 OG3 single 0.967 0.020
DHV HN1 N single 1.010 0.020
DHV 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
DHV HN1 N HN2 120.000 3.000
DHV HN1 N CA 120.000 3.000
DHV HN2 N CA 120.000 3.000
DHV N CA HA 109.470 3.000
DHV N CA CB 109.500 3.000
DHV N CA C 109.470 3.000
DHV HA CA CB 108.340 3.000
DHV HA CA C 108.810 3.000
DHV CB CA C 109.470 3.000
DHV CA CB OG3 109.470 3.000
DHV CA CB CG2 111.000 3.000
DHV CA CB CG1 111.000 3.000
DHV OG3 CB CG2 109.470 3.000
DHV OG3 CB CG1 109.470 3.000
DHV CG2 CB CG1 111.000 3.000
DHV CB OG3 HOG3 109.470 3.000
DHV CB CG2 HG23 109.470 3.000
DHV CB CG2 HG22 109.470 3.000
DHV CB CG2 HG21 109.470 3.000
DHV HG23 CG2 HG22 109.470 3.000
DHV HG23 CG2 HG21 109.470 3.000
DHV HG22 CG2 HG21 109.470 3.000
DHV CB CG1 HG13 109.470 3.000
DHV CB CG1 HG12 109.470 3.000
DHV CB CG1 HG11 109.470 3.000
DHV HG13 CG1 HG12 109.470 3.000
DHV HG13 CG1 HG11 109.470 3.000
DHV HG12 CG1 HG11 109.470 3.000
DHV CA C O 118.500 3.000
DHV CA C OXT 118.500 3.000
DHV 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
DHV var_1 HN2 N CA C 175.000 20.000 1
DHV var_2 N CA CB CG1 59.983 20.000 1
DHV var_3 CA CB OG3 HOG3 -179.970 20.000 1
DHV var_4 CA CB CG2 HG21 60.018 20.000 1
DHV var_5 CA CB CG1 HG11 60.035 20.000 1
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
DHV chir_01 CA N CB C positiv
DHV chir_02 CB CA CG1 CG2 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
DHV plan-1 N 0.020
DHV plan-1 CA 0.020
DHV plan-1 HN1 0.020
DHV plan-1 HN2 0.020
DHV plan-2 C 0.020
DHV plan-2 CA 0.020
DHV plan-2 O 0.020
DHV plan-2 OXT 0.020
# ------------------------------------------------------
|
