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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
DBP DBP '1,3-DIAMINOBENZYL PHENYLALANINE ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBP
#
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
DBP NE2 N NH2 0.000 0.000 0.000 0.000
DBP HE21 H H 0.000 0.503 -0.160 -0.870
DBP HE22 H H 0.000 0.538 0.131 0.854
DBP CE2 C CR6 0.000 -1.395 0.040 0.022
DBP CZ C CR16 0.000 -2.115 -0.141 -1.152
DBP HCZ1 H H 0.000 -1.594 -0.315 -2.086
DBP CE1 C CR16 0.000 -3.495 -0.100 -1.127
DBP HC11 H H 0.000 -4.057 -0.240 -2.043
DBP CD1 C CR16 0.000 -4.160 0.120 0.063
DBP HD11 H H 0.000 -5.243 0.151 0.080
DBP CD2 C CR16 0.000 -2.067 0.267 1.216
DBP HC21 H H 0.000 -1.509 0.417 2.132
DBP CG C CR6 0.000 -3.446 0.301 1.234
DBP CB C CH2 0.000 -4.177 0.541 2.530
DBP HB11 H H 0.000 -5.119 1.055 2.325
DBP HB21 H H 0.000 -3.560 1.160 3.185
DBP N N NH2 0.000 -4.451 -0.745 3.184
DBP HN21 H H 0.000 -4.005 -0.976 4.064
DBP HN1 H H 0.000 -5.087 -1.409 2.760
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
DBP NE2 n/a CE2 START
DBP HE21 NE2 . .
DBP HE22 NE2 . .
DBP CE2 NE2 CD2 .
DBP CZ CE2 CE1 .
DBP HCZ1 CZ . .
DBP CE1 CZ CD1 .
DBP HC11 CE1 . .
DBP CD1 CE1 HD11 .
DBP HD11 CD1 . .
DBP CD2 CE2 CG .
DBP HC21 CD2 . .
DBP CG CD2 CB .
DBP CB CG N .
DBP HB11 CB . .
DBP HB21 CB . .
DBP N CB HN1 .
DBP HN21 N . .
DBP HN1 N . END
DBP CG CD1 . 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
DBP N CB single 1.450 0.020
DBP HN1 N single 1.010 0.020
DBP HN21 N single 1.010 0.020
DBP CB CG single 1.511 0.020
DBP HB11 CB single 1.092 0.020
DBP HB21 CB single 1.092 0.020
DBP CG CD1 double 1.390 0.020
DBP CG CD2 single 1.390 0.020
DBP CD1 CE1 single 1.390 0.020
DBP HD11 CD1 single 1.083 0.020
DBP CE1 CZ double 1.390 0.020
DBP HC11 CE1 single 1.083 0.020
DBP CD2 CE2 double 1.390 0.020
DBP HC21 CD2 single 1.083 0.020
DBP CZ CE2 single 1.390 0.020
DBP CE2 NE2 single 1.355 0.020
DBP HCZ1 CZ single 1.083 0.020
DBP HE21 NE2 single 1.010 0.020
DBP HE22 NE2 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
DBP HE21 NE2 HE22 120.000 3.000
DBP HE21 NE2 CE2 120.000 3.000
DBP HE22 NE2 CE2 120.000 3.000
DBP NE2 CE2 CZ 120.000 3.000
DBP NE2 CE2 CD2 120.000 3.000
DBP CZ CE2 CD2 120.000 3.000
DBP CE2 CZ HCZ1 120.000 3.000
DBP CE2 CZ CE1 120.000 3.000
DBP HCZ1 CZ CE1 120.000 3.000
DBP CZ CE1 HC11 120.000 3.000
DBP CZ CE1 CD1 120.000 3.000
DBP HC11 CE1 CD1 120.000 3.000
DBP CE1 CD1 HD11 120.000 3.000
DBP CE1 CD1 CG 120.000 3.000
DBP HD11 CD1 CG 120.000 3.000
DBP CE2 CD2 HC21 120.000 3.000
DBP CE2 CD2 CG 120.000 3.000
DBP HC21 CD2 CG 120.000 3.000
DBP CD2 CG CB 120.000 3.000
DBP CD2 CG CD1 120.000 3.000
DBP CB CG CD1 120.000 3.000
DBP CG CB HB11 109.470 3.000
DBP CG CB HB21 109.470 3.000
DBP CG CB N 109.500 3.000
DBP HB11 CB HB21 107.900 3.000
DBP HB11 CB N 109.470 3.000
DBP HB21 CB N 109.470 3.000
DBP CB N HN21 120.000 3.000
DBP CB N HN1 120.000 3.000
DBP HN21 N HN1 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
DBP CONST_1 HE22 NE2 CE2 CD2 0.338 0.000 0
DBP CONST_2 NE2 CE2 CZ CE1 180.000 0.000 0
DBP CONST_3 CE2 CZ CE1 CD1 0.000 0.000 0
DBP CONST_4 CZ CE1 CD1 CG 0.000 0.000 0
DBP CONST_5 NE2 CE2 CD2 CG 180.000 0.000 0
DBP CONST_6 CE2 CD2 CG CB 180.000 0.000 0
DBP CONST_7 CD2 CG CD1 CE1 0.000 0.000 0
DBP var_1 CD2 CG CB N -90.285 20.000 2
DBP var_2 CG CB N HN1 -66.205 20.000 1
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
DBP plan-1 N 0.020
DBP plan-1 CB 0.020
DBP plan-1 HN1 0.020
DBP plan-1 HN21 0.020
DBP plan-2 CG 0.020
DBP plan-2 CB 0.020
DBP plan-2 CD1 0.020
DBP plan-2 CD2 0.020
DBP plan-2 CE1 0.020
DBP plan-2 CE2 0.020
DBP plan-2 CZ 0.020
DBP plan-2 HD11 0.020
DBP plan-2 HC11 0.020
DBP plan-2 HC21 0.020
DBP plan-2 NE2 0.020
DBP plan-2 HCZ1 0.020
DBP plan-2 HE21 0.020
DBP plan-2 HE22 0.020
DBP plan-3 NE2 0.020
DBP plan-3 CE2 0.020
DBP plan-3 HE21 0.020
DBP plan-3 HE22 0.020
# ------------------------------------------------------
|
