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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
DBZ DBZ '3-(BENZOYLAMINO)-L-ALANINE ' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBZ
#
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
DBZ O O OC -0.500 0.000 0.000 0.000
DBZ C C C 0.000 -0.758 0.930 0.354
DBZ O1 O OC -0.500 -0.632 2.104 -0.062
DBZ CA C CH1 0.000 -1.851 0.446 1.284
DBZ HA H H 0.000 -1.488 -0.428 1.844
DBZ N N NH2 0.000 -2.128 1.518 2.209
DBZ HN2 H H 0.000 -2.675 2.310 1.909
DBZ HN1 H H 0.000 -1.773 1.473 3.152
DBZ CB C CH2 0.000 -3.085 0.050 0.484
DBZ HB1 H H 0.000 -3.441 0.934 -0.050
DBZ HB2 H H 0.000 -3.853 -0.282 1.186
DBZ NG N NH1 0.000 -2.806 -1.001 -0.457
DBZ HNG H H 0.000 -2.507 -0.751 -1.389
DBZ CD2 C C 0.000 -2.930 -2.348 -0.136
DBZ OD2 O O 0.000 -3.284 -2.774 0.960
DBZ C1 C CR6 0.000 -2.579 -3.311 -1.211
DBZ C6 C CR16 0.000 -2.707 -2.917 -2.527
DBZ H6 H H 0.000 -3.059 -1.923 -2.773
DBZ C5 C CR16 0.000 -2.377 -3.822 -3.536
DBZ H5 H H 0.000 -2.472 -3.532 -4.575
DBZ C4 C CR16 0.000 -1.926 -5.100 -3.207
DBZ H4 H H 0.000 -1.670 -5.802 -3.990
DBZ C3 C CR16 0.000 -1.804 -5.473 -1.868
DBZ H3 H H 0.000 -1.453 -6.465 -1.612
DBZ C2 C CR16 0.000 -2.134 -4.568 -0.859
DBZ H2 H H 0.000 -2.042 -4.848 0.183
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
DBZ O n/a C START
DBZ C O CA .
DBZ O1 C . .
DBZ CA C CB .
DBZ HA CA . .
DBZ N CA HN1 .
DBZ HN2 N . .
DBZ HN1 N . .
DBZ CB CA NG .
DBZ HB1 CB . .
DBZ HB2 CB . .
DBZ NG CB CD2 .
DBZ HNG NG . .
DBZ CD2 NG C1 .
DBZ OD2 CD2 . .
DBZ C1 CD2 C6 .
DBZ C6 C1 C5 .
DBZ H6 C6 . .
DBZ C5 C6 C4 .
DBZ H5 C5 . .
DBZ C4 C5 C3 .
DBZ H4 C4 . .
DBZ C3 C4 C2 .
DBZ H3 C3 . .
DBZ C2 C3 H2 .
DBZ H2 C2 . END
DBZ C1 C2 . ADD
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
DBZ N CA single 1.450 0.020
DBZ HN1 N single 1.010 0.020
DBZ HN2 N single 1.010 0.020
DBZ CB CA single 1.524 0.020
DBZ CA C single 1.500 0.020
DBZ HA CA single 1.099 0.020
DBZ NG CB single 1.450 0.020
DBZ HB1 CB single 1.092 0.020
DBZ HB2 CB single 1.092 0.020
DBZ CD2 NG single 1.330 0.020
DBZ HNG NG single 1.010 0.020
DBZ OD2 CD2 double 1.220 0.020
DBZ C1 CD2 single 1.500 0.020
DBZ C1 C2 double 1.390 0.020
DBZ C6 C1 single 1.390 0.020
DBZ C2 C3 single 1.390 0.020
DBZ H2 C2 single 1.083 0.020
DBZ C5 C6 double 1.390 0.020
DBZ H6 C6 single 1.083 0.020
DBZ C3 C4 double 1.390 0.020
DBZ H3 C3 single 1.083 0.020
DBZ C4 C5 single 1.390 0.020
DBZ H5 C5 single 1.083 0.020
DBZ H4 C4 single 1.083 0.020
DBZ O1 C deloc 1.250 0.020
DBZ C O deloc 1.250 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
DBZ O C O1 123.000 3.000
DBZ O C CA 118.500 3.000
DBZ O1 C CA 118.500 3.000
DBZ C CA HA 108.810 3.000
DBZ C CA N 109.470 3.000
DBZ C CA CB 109.470 3.000
DBZ HA CA N 109.470 3.000
DBZ HA CA CB 108.340 3.000
DBZ N CA CB 109.470 3.000
DBZ CA N HN2 120.000 3.000
DBZ CA N HN1 120.000 3.000
DBZ HN2 N HN1 120.000 3.000
DBZ CA CB HB1 109.470 3.000
DBZ CA CB HB2 109.470 3.000
DBZ CA CB NG 110.000 3.000
DBZ HB1 CB HB2 107.900 3.000
DBZ HB1 CB NG 109.470 3.000
DBZ HB2 CB NG 109.470 3.000
DBZ CB NG HNG 118.500 3.000
DBZ CB NG CD2 121.500 3.000
DBZ HNG NG CD2 120.000 3.000
DBZ NG CD2 OD2 123.000 3.000
DBZ NG CD2 C1 120.000 3.000
DBZ OD2 CD2 C1 120.500 3.000
DBZ CD2 C1 C6 120.000 3.000
DBZ CD2 C1 C2 120.000 3.000
DBZ C6 C1 C2 120.000 3.000
DBZ C1 C6 H6 120.000 3.000
DBZ C1 C6 C5 120.000 3.000
DBZ H6 C6 C5 120.000 3.000
DBZ C6 C5 H5 120.000 3.000
DBZ C6 C5 C4 120.000 3.000
DBZ H5 C5 C4 120.000 3.000
DBZ C5 C4 H4 120.000 3.000
DBZ C5 C4 C3 120.000 3.000
DBZ H4 C4 C3 120.000 3.000
DBZ C4 C3 H3 120.000 3.000
DBZ C4 C3 C2 120.000 3.000
DBZ H3 C3 C2 120.000 3.000
DBZ C3 C2 H2 120.000 3.000
DBZ C3 C2 C1 120.000 3.000
DBZ H2 C2 C1 120.000 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
DBZ var_1 O C CA CB -91.367 20.000 3
DBZ var_2 C CA N HN1 -103.155 20.000 1
DBZ var_3 C CA CB NG 59.760 20.000 3
DBZ var_4 CA CB NG CD2 89.995 20.000 3
DBZ CONST_1 CB NG CD2 C1 180.000 0.000 0
DBZ var_5 NG CD2 C1 C6 -26.950 20.000 1
DBZ CONST_2 CD2 C1 C2 C3 180.000 0.000 0
DBZ CONST_3 CD2 C1 C6 C5 180.000 0.000 0
DBZ CONST_4 C1 C6 C5 C4 0.000 0.000 0
DBZ CONST_5 C6 C5 C4 C3 0.000 0.000 0
DBZ CONST_6 C5 C4 C3 C2 0.000 0.000 0
DBZ CONST_7 C4 C3 C2 C1 0.000 0.000 0
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
DBZ chir_01 CA N CB C 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
DBZ plan-1 N 0.020
DBZ plan-1 CA 0.020
DBZ plan-1 HN1 0.020
DBZ plan-1 HN2 0.020
DBZ plan-2 NG 0.020
DBZ plan-2 CB 0.020
DBZ plan-2 CD2 0.020
DBZ plan-2 HNG 0.020
DBZ plan-3 CD2 0.020
DBZ plan-3 NG 0.020
DBZ plan-3 OD2 0.020
DBZ plan-3 C1 0.020
DBZ plan-3 HNG 0.020
DBZ plan-4 C1 0.020
DBZ plan-4 CD2 0.020
DBZ plan-4 C2 0.020
DBZ plan-4 C6 0.020
DBZ plan-4 C3 0.020
DBZ plan-4 C5 0.020
DBZ plan-4 C4 0.020
DBZ plan-4 H2 0.020
DBZ plan-4 H6 0.020
DBZ plan-4 H3 0.020
DBZ plan-4 H5 0.020
DBZ plan-4 H4 0.020
DBZ plan-5 C 0.020
DBZ plan-5 CA 0.020
DBZ plan-5 O1 0.020
DBZ plan-5 O 0.020
# ------------------------------------------------------
|
