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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
VOL VOL 'L-VALINOL ' non-polymer 20 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VOL
#
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
VOL OH O OH1 0.000 0.000 0.000 0.000
VOL HH H H 0.000 0.894 -0.082 0.358
VOL CH2 C CH2 0.000 -0.926 0.182 1.072
VOL HH1 H H 0.000 -0.668 1.088 1.624
VOL HH2 H H 0.000 -0.878 -0.678 1.743
VOL CA C CH1 0.000 -2.342 0.313 0.510
VOL HA H H 0.000 -2.389 1.179 -0.165
VOL N N NH2 0.000 -2.687 -0.905 -0.233
VOL HN2 H H 0.000 -2.920 -0.855 -1.218
VOL HN1 H H 0.000 -2.696 -1.804 0.234
VOL CB C CH1 0.000 -3.332 0.508 1.658
VOL HB H H 0.000 -3.073 1.420 2.214
VOL CG2 C CH3 0.000 -3.266 -0.696 2.598
VOL H23 H H 0.000 -2.286 -0.787 2.989
VOL H22 H H 0.000 -3.952 -0.562 3.394
VOL H21 H H 0.000 -3.515 -1.577 2.064
VOL CG1 C CH3 0.000 -4.748 0.639 1.095
VOL HG3 H H 0.000 -4.794 1.474 0.444
VOL HG2 H H 0.000 -4.999 -0.239 0.558
VOL HG1 H H 0.000 -5.435 0.774 1.890
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
VOL OH n/a CH2 START
VOL HH OH . .
VOL CH2 OH CA .
VOL HH1 CH2 . .
VOL HH2 CH2 . .
VOL CA CH2 CB .
VOL HA CA . .
VOL N CA HN1 .
VOL HN2 N . .
VOL HN1 N . .
VOL CB CA CG1 .
VOL HB CB . .
VOL CG2 CB H21 .
VOL H23 CG2 . .
VOL H22 CG2 . .
VOL H21 CG2 . .
VOL CG1 CB HG1 .
VOL HG3 CG1 . .
VOL HG2 CG1 . .
VOL HG1 CG1 . END
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
VOL N CA single 1.450 0.020
VOL HN1 N single 1.010 0.020
VOL HN2 N single 1.010 0.020
VOL CB CA single 1.524 0.020
VOL CA CH2 single 1.524 0.020
VOL HA CA single 1.099 0.020
VOL CG1 CB single 1.524 0.020
VOL CG2 CB single 1.524 0.020
VOL HB CB single 1.099 0.020
VOL HG1 CG1 single 1.059 0.020
VOL HG2 CG1 single 1.059 0.020
VOL HG3 CG1 single 1.059 0.020
VOL H21 CG2 single 1.059 0.020
VOL H22 CG2 single 1.059 0.020
VOL H23 CG2 single 1.059 0.020
VOL CH2 OH single 1.432 0.020
VOL HH1 CH2 single 1.092 0.020
VOL HH2 CH2 single 1.092 0.020
VOL HH OH single 0.967 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
VOL HH OH CH2 109.470 3.000
VOL OH CH2 HH1 109.470 3.000
VOL OH CH2 HH2 109.470 3.000
VOL OH CH2 CA 109.470 3.000
VOL HH1 CH2 HH2 107.900 3.000
VOL HH1 CH2 CA 109.470 3.000
VOL HH2 CH2 CA 109.470 3.000
VOL CH2 CA HA 108.340 3.000
VOL CH2 CA N 109.470 3.000
VOL CH2 CA CB 111.000 3.000
VOL HA CA N 109.470 3.000
VOL HA CA CB 108.340 3.000
VOL N CA CB 109.470 3.000
VOL CA N HN2 120.000 3.000
VOL CA N HN1 120.000 3.000
VOL HN2 N HN1 120.000 3.000
VOL CA CB HB 108.340 3.000
VOL CA CB CG2 111.000 3.000
VOL CA CB CG1 111.000 3.000
VOL HB CB CG2 108.340 3.000
VOL HB CB CG1 108.340 3.000
VOL CG2 CB CG1 111.000 3.000
VOL CB CG2 H23 109.470 3.000
VOL CB CG2 H22 109.470 3.000
VOL CB CG2 H21 109.470 3.000
VOL H23 CG2 H22 109.470 3.000
VOL H23 CG2 H21 109.470 3.000
VOL H22 CG2 H21 109.470 3.000
VOL CB CG1 HG3 109.470 3.000
VOL CB CG1 HG2 109.470 3.000
VOL CB CG1 HG1 109.470 3.000
VOL HG3 CG1 HG2 109.470 3.000
VOL HG3 CG1 HG1 109.470 3.000
VOL HG2 CG1 HG1 109.470 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
VOL var_1 HH OH CH2 CA -179.988 20.000 1
VOL var_2 OH CH2 CA CB 179.988 20.000 3
VOL var_3 CH2 CA N HN1 60.073 20.000 1
VOL var_4 CH2 CA CB CG1 179.959 20.000 3
VOL var_5 CA CB CG2 H21 -60.003 20.000 3
VOL var_6 CA CB CG1 HG1 179.988 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
VOL chir_01 CA N CB CH2 negativ
VOL 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
VOL plan-1 N 0.020
VOL plan-1 CA 0.000
VOL plan-1 HN1 0.000
VOL plan-1 HN2 0.000
# ------------------------------------------------------
|
