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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
VAF VAF 'METHYLVALINE ' non-polymer 21 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAF
#
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
VAF O O O 0.000 0.000 0.000 0.000
VAF CF C C 0.000 -1.061 -0.467 -0.333
VAF CJ C CH3 0.000 -1.376 -0.650 -1.796
VAF HJ3 H H 0.000 -1.556 -1.675 -1.994
VAF HJ2 H H 0.000 -2.238 -0.087 -2.046
VAF HJ1 H H 0.000 -0.557 -0.317 -2.379
VAF CA C CH1 0.000 -2.072 -0.867 0.710
VAF HA H H 0.000 -2.677 -1.703 0.333
VAF N N NH2 0.000 -1.372 -1.281 1.933
VAF HN2 H H 0.000 -0.362 -1.356 1.944
VAF HN1 H H 0.000 -1.895 -1.494 2.775
VAF CB C CH1 0.000 -2.982 0.321 1.022
VAF HB H H 0.000 -3.505 0.631 0.106
VAF CG2 C CH3 0.000 -2.140 1.485 1.545
VAF HG23 H H 0.000 -1.429 1.767 0.811
VAF HG22 H H 0.000 -2.770 2.310 1.760
VAF HG21 H H 0.000 -1.635 1.189 2.428
VAF CG1 C CH3 0.000 -4.007 -0.084 2.082
VAF HG13 H H 0.000 -4.591 -0.891 1.721
VAF HG12 H H 0.000 -3.504 -0.382 2.966
VAF HG11 H H 0.000 -4.638 0.739 2.297
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
VAF O n/a CF START
VAF CF O CA .
VAF CJ CF HJ1 .
VAF HJ3 CJ . .
VAF HJ2 CJ . .
VAF HJ1 CJ . .
VAF CA CF CB .
VAF HA CA . .
VAF N CA HN1 .
VAF HN2 N . .
VAF HN1 N . .
VAF CB CA CG1 .
VAF HB CB . .
VAF CG2 CB HG21 .
VAF HG23 CG2 . .
VAF HG22 CG2 . .
VAF HG21 CG2 . .
VAF CG1 CB HG11 .
VAF HG13 CG1 . .
VAF HG12 CG1 . .
VAF HG11 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
VAF N CA single 1.450 0.020
VAF HN1 N single 1.010 0.020
VAF HN2 N single 1.010 0.020
VAF CB CA single 1.524 0.020
VAF CA CF single 1.500 0.020
VAF HA CA single 1.099 0.020
VAF CG1 CB single 1.524 0.020
VAF CG2 CB single 1.524 0.020
VAF HB CB single 1.099 0.020
VAF HG11 CG1 single 1.059 0.020
VAF HG12 CG1 single 1.059 0.020
VAF HG13 CG1 single 1.059 0.020
VAF HG21 CG2 single 1.059 0.020
VAF HG22 CG2 single 1.059 0.020
VAF HG23 CG2 single 1.059 0.020
VAF CJ CF single 1.500 0.020
VAF CF O double 1.220 0.020
VAF HJ1 CJ single 1.059 0.020
VAF HJ2 CJ single 1.059 0.020
VAF HJ3 CJ single 1.059 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
VAF O CF CJ 123.000 3.000
VAF O CF CA 120.500 3.000
VAF CJ CF CA 120.000 3.000
VAF CF CJ HJ3 109.470 3.000
VAF CF CJ HJ2 109.470 3.000
VAF CF CJ HJ1 109.470 3.000
VAF HJ3 CJ HJ2 109.470 3.000
VAF HJ3 CJ HJ1 109.470 3.000
VAF HJ2 CJ HJ1 109.470 3.000
VAF CF CA HA 108.810 3.000
VAF CF CA N 109.470 3.000
VAF CF CA CB 109.470 3.000
VAF HA CA N 109.470 3.000
VAF HA CA CB 108.340 3.000
VAF N CA CB 109.470 3.000
VAF CA N HN2 120.000 3.000
VAF CA N HN1 120.000 3.000
VAF HN2 N HN1 120.000 3.000
VAF CA CB HB 108.340 3.000
VAF CA CB CG2 111.000 3.000
VAF CA CB CG1 111.000 3.000
VAF HB CB CG2 108.340 3.000
VAF HB CB CG1 108.340 3.000
VAF CG2 CB CG1 111.000 3.000
VAF CB CG2 HG23 109.470 3.000
VAF CB CG2 HG22 109.470 3.000
VAF CB CG2 HG21 109.470 3.000
VAF HG23 CG2 HG22 109.470 3.000
VAF HG23 CG2 HG21 109.470 3.000
VAF HG22 CG2 HG21 109.470 3.000
VAF CB CG1 HG13 109.470 3.000
VAF CB CG1 HG12 109.470 3.000
VAF CB CG1 HG11 109.470 3.000
VAF HG13 CG1 HG12 109.470 3.000
VAF HG13 CG1 HG11 109.470 3.000
VAF HG12 CG1 HG11 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
VAF var_1 O CF CJ HJ1 -0.005 20.000 1
VAF var_2 O CF CA CB 89.946 20.000 3
VAF var_3 CF CA N HN1 173.755 20.000 1
VAF var_4 CF CA CB CG1 -179.913 20.000 3
VAF var_5 CA CB CG2 HG21 -60.081 20.000 3
VAF var_6 CA CB CG1 HG11 -179.915 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
VAF chir_01 CA N CB CF negativ
VAF 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
VAF plan-1 N 0.020
VAF plan-1 CA 0.020
VAF plan-1 HN1 0.020
VAF plan-1 HN2 0.020
VAF plan-2 CF 0.020
VAF plan-2 CA 0.020
VAF plan-2 CJ 0.020
VAF plan-2 O 0.020
# ------------------------------------------------------
|
