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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
DVA DVA 'D-VALINE ' peptide 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DVA
#
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
DVA N N NH2 0.000 0.000 0.000 0.000
DVA HN1 H H 0.000 0.169 0.509 0.860
DVA HN2 H H 0.000 0.746 -0.089 -0.680
DVA CA C CH1 0.000 -1.314 -0.602 -0.258
DVA HA H H 0.000 -1.191 -1.673 -0.471
DVA CB C CH1 0.000 -1.961 0.085 -1.461
DVA HB H H 0.000 -2.085 1.156 -1.249
DVA CG2 C CH3 0.000 -3.330 -0.543 -1.731
DVA HG23 H H 0.000 -3.949 -0.422 -0.880
DVA HG22 H H 0.000 -3.780 -0.067 -2.564
DVA HG21 H H 0.000 -3.213 -1.575 -1.937
DVA CG1 C CH3 0.000 -1.070 -0.090 -2.692
DVA HG13 H H 0.000 -0.122 0.343 -2.507
DVA HG12 H H 0.000 -0.951 -1.123 -2.899
DVA HG11 H H 0.000 -1.519 0.386 -3.525
DVA C C C 0.000 -2.193 -0.429 0.952
DVA O O OC -0.500 -2.039 0.562 1.701
DVA OXT O OC -0.500 -3.077 -1.276 1.210
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
DVA N n/a CA START
DVA HN1 N . .
DVA HN2 N . .
DVA CA N C .
DVA HA CA . .
DVA CB CA CG1 .
DVA HB CB . .
DVA CG2 CB HG21 .
DVA HG23 CG2 . .
DVA HG22 CG2 . .
DVA HG21 CG2 . .
DVA CG1 CB HG11 .
DVA HG13 CG1 . .
DVA HG12 CG1 . .
DVA HG11 CG1 . .
DVA C CA . END
DVA O C . .
DVA 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
DVA CA N single 1.450 0.020
DVA CB CA single 1.524 0.020
DVA C CA single 1.500 0.020
DVA HA CA single 1.099 0.020
DVA CG1 CB single 1.524 0.020
DVA CG2 CB single 1.524 0.020
DVA HB CB single 1.099 0.020
DVA HG11 CG1 single 1.059 0.020
DVA HG12 CG1 single 1.059 0.020
DVA HG13 CG1 single 1.059 0.020
DVA HG21 CG2 single 1.059 0.020
DVA HG22 CG2 single 1.059 0.020
DVA HG23 CG2 single 1.059 0.020
DVA O C deloc 1.250 0.020
DVA OXT C deloc 1.250 0.020
DVA HN1 N single 1.010 0.020
DVA 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
DVA HN1 N HN2 120.000 3.000
DVA HN1 N CA 120.000 3.000
DVA HN2 N CA 120.000 3.000
DVA N CA HA 109.470 3.000
DVA N CA CB 109.470 3.000
DVA N CA C 109.470 3.000
DVA HA CA CB 108.340 3.000
DVA HA CA C 108.810 3.000
DVA CB CA C 109.470 3.000
DVA CA CB HB 108.340 3.000
DVA CA CB CG2 111.000 3.000
DVA CA CB CG1 111.000 3.000
DVA HB CB CG2 108.340 3.000
DVA HB CB CG1 108.340 3.000
DVA CG2 CB CG1 111.000 3.000
DVA CB CG2 HG23 109.470 3.000
DVA CB CG2 HG22 109.470 3.000
DVA CB CG2 HG21 109.470 3.000
DVA HG23 CG2 HG22 109.470 3.000
DVA HG23 CG2 HG21 109.470 3.000
DVA HG22 CG2 HG21 109.470 3.000
DVA CB CG1 HG13 109.470 3.000
DVA CB CG1 HG12 109.470 3.000
DVA CB CG1 HG11 109.470 3.000
DVA HG13 CG1 HG12 109.470 3.000
DVA HG13 CG1 HG11 109.470 3.000
DVA HG12 CG1 HG11 109.470 3.000
DVA CA C O 118.500 3.000
DVA CA C OXT 118.500 3.000
DVA 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
DVA var_1 HN2 N CA C 175.000 20.000 1
DVA var_2 N CA CB CG1 59.974 20.000 3
DVA var_3 CA CB CG2 HG21 -60.064 20.000 3
DVA var_4 CA CB CG1 HG11 -179.955 20.000 3
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
DVA chir_01 CA N CB C positiv
DVA 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
DVA plan-1 N 0.020
DVA plan-1 CA 0.020
DVA plan-1 HN1 0.020
DVA plan-1 HN2 0.020
DVA plan-2 C 0.020
DVA plan-2 CA 0.020
DVA plan-2 O 0.020
DVA plan-2 OXT 0.020
# ------------------------------------------------------
|
