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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
VLL VLL '(2S)-2,3-DIAMINOBUTANOIC ACID ' peptide 17 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VLL
#
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
VLL N N NH2 0.000 0.000 0.000 0.000
VLL HN1 H H 0.000 0.757 -0.351 -0.575
VLL HN2 H H 0.000 0.121 0.872 0.502
VLL CA C CH1 0.000 -1.260 -0.748 0.105
VLL HA H H 0.000 -1.392 -1.099 1.138
VLL CB C CH1 0.000 -2.428 0.163 -0.277
VLL HB H H 0.000 -2.344 0.442 -1.337
VLL NG2 N NH2 0.000 -2.395 1.375 0.553
VLL HG22 H H 0.000 -1.715 1.466 1.299
VLL HG21 H H 0.000 -3.052 2.128 0.385
VLL CG1 C CH3 0.000 -3.748 -0.576 -0.048
VLL HG13 H H 0.000 -3.773 -1.450 -0.646
VLL HG12 H H 0.000 -3.830 -0.846 0.973
VLL HG11 H H 0.000 -4.558 0.054 -0.311
VLL C C C 0.000 -1.221 -1.931 -0.827
VLL OXT O OC -0.500 -1.994 -2.898 -0.643
VLL O O OC -0.500 -0.415 -1.948 -1.784
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
VLL N n/a CA START
VLL HN1 N . .
VLL HN2 N . .
VLL CA N C .
VLL HA CA . .
VLL CB CA CG1 .
VLL HB CB . .
VLL NG2 CB HG21 .
VLL HG22 NG2 . .
VLL HG21 NG2 . .
VLL CG1 CB HG11 .
VLL HG13 CG1 . .
VLL HG12 CG1 . .
VLL HG11 CG1 . .
VLL C CA . END
VLL OXT C . .
VLL O 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
VLL CA N single 1.450 0.020
VLL CB CA single 1.524 0.020
VLL C CA single 1.500 0.020
VLL HA CA single 1.099 0.020
VLL CG1 CB single 1.524 0.020
VLL NG2 CB single 1.450 0.020
VLL HB CB single 1.099 0.020
VLL HG11 CG1 single 1.059 0.020
VLL HG12 CG1 single 1.059 0.020
VLL HG13 CG1 single 1.059 0.020
VLL OXT C deloc 1.250 0.020
VLL O C deloc 1.250 0.020
VLL HN1 N single 1.010 0.020
VLL HN2 N single 1.010 0.020
VLL HG21 NG2 single 1.010 0.020
VLL HG22 NG2 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
VLL HN1 N HN2 120.000 3.000
VLL HN1 N CA 120.000 3.000
VLL HN2 N CA 120.000 3.000
VLL N CA HA 109.470 3.000
VLL N CA CB 109.470 3.000
VLL N CA C 109.470 3.000
VLL HA CA CB 108.340 3.000
VLL HA CA C 108.810 3.000
VLL CB CA C 109.470 3.000
VLL CA CB HB 108.340 3.000
VLL CA CB NG2 109.470 3.000
VLL CA CB CG1 111.000 3.000
VLL HB CB NG2 109.470 3.000
VLL HB CB CG1 108.340 3.000
VLL NG2 CB CG1 109.470 3.000
VLL CB NG2 HG22 120.000 3.000
VLL CB NG2 HG21 120.000 3.000
VLL HG22 NG2 HG21 120.000 3.000
VLL CB CG1 HG13 109.470 3.000
VLL CB CG1 HG12 109.470 3.000
VLL CB CG1 HG11 109.470 3.000
VLL HG13 CG1 HG12 109.470 3.000
VLL HG13 CG1 HG11 109.470 3.000
VLL HG12 CG1 HG11 109.470 3.000
VLL CA C OXT 118.500 3.000
VLL CA C O 118.500 3.000
VLL OXT C O 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
VLL var_1 HN2 N CA C 175.000 20.000 1
VLL var_2 N CA CB CG1 -174.971 20.000 3
VLL var_3 CA CB NG2 HG21 175.000 20.000 1
VLL var_4 CA CB CG1 HG11 179.949 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
VLL chir_01 CA N CB C negativ
VLL chir_02 CB CA CG1 NG2 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
VLL plan-1 N 0.020
VLL plan-1 CA 0.020
VLL plan-1 HN1 0.020
VLL plan-1 HN2 0.020
VLL plan-2 C 0.020
VLL plan-2 CA 0.020
VLL plan-2 OXT 0.020
VLL plan-2 O 0.020
VLL plan-3 NG2 0.020
VLL plan-3 CB 0.020
VLL plan-3 HG21 0.020
VLL plan-3 HG22 0.020
# ------------------------------------------------------
|
