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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
AOR AOR 'N~2~-ACETYL-L-ORNITHINE ' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOR
#
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
AOR O1 O O 0.000 0.000 0.000 0.000
AOR C1 C C 0.000 -0.679 0.573 -0.825
AOR C2 C CH3 0.000 -0.092 1.704 -1.630
AOR H23 H H 0.000 -0.856 2.393 -1.884
AOR H22 H H 0.000 0.651 2.198 -1.058
AOR H21 H H 0.000 0.344 1.320 -2.516
AOR N1 N NH1 0.000 -1.959 0.199 -1.022
AOR HN1 H H 0.000 -2.524 0.677 -1.709
AOR CA C CH1 0.000 -2.529 -0.900 -0.239
AOR HA H H 0.000 -2.110 -0.883 0.776
AOR C C C 0.000 -2.195 -2.212 -0.899
AOR OXT O OC -0.500 -2.589 -3.286 -0.392
AOR O O OC -0.500 -1.525 -2.229 -1.955
AOR CB C CH2 0.000 -4.049 -0.738 -0.166
AOR HB1 H H 0.000 -4.483 -1.604 0.339
AOR HB2 H H 0.000 -4.456 -0.667 -1.177
AOR CG C CH2 0.000 -4.389 0.534 0.614
AOR HG1 H H 0.000 -3.954 1.398 0.108
AOR HG2 H H 0.000 -3.981 0.461 1.624
AOR CD C CH2 0.000 -5.909 0.695 0.687
AOR HD1 H H 0.000 -6.343 -0.170 1.193
AOR HD2 H H 0.000 -6.316 0.767 -0.324
AOR NE N NH2 0.000 -6.236 1.916 1.436
AOR HNE2 H H 0.000 -6.706 1.857 2.332
AOR HNE1 H H 0.000 -5.994 2.827 1.062
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
AOR O1 n/a C1 START
AOR C1 O1 N1 .
AOR C2 C1 H21 .
AOR H23 C2 . .
AOR H22 C2 . .
AOR H21 C2 . .
AOR N1 C1 CA .
AOR HN1 N1 . .
AOR CA N1 CB .
AOR HA CA . .
AOR C CA O .
AOR OXT C . .
AOR O C . .
AOR CB CA CG .
AOR HB1 CB . .
AOR HB2 CB . .
AOR CG CB CD .
AOR HG1 CG . .
AOR HG2 CG . .
AOR CD CG NE .
AOR HD1 CD . .
AOR HD2 CD . .
AOR NE CD HNE1 .
AOR HNE2 NE . .
AOR HNE1 NE . 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
AOR C CA single 1.500 0.020
AOR CB CA single 1.524 0.020
AOR CA N1 single 1.450 0.020
AOR HA CA single 1.099 0.020
AOR O C deloc 1.250 0.020
AOR OXT C deloc 1.250 0.020
AOR CG CB single 1.524 0.020
AOR HB1 CB single 1.092 0.020
AOR HB2 CB single 1.092 0.020
AOR CD CG single 1.524 0.020
AOR HG1 CG single 1.092 0.020
AOR HG2 CG single 1.092 0.020
AOR NE CD single 1.450 0.020
AOR HD1 CD single 1.092 0.020
AOR HD2 CD single 1.092 0.020
AOR HNE1 NE single 1.010 0.020
AOR HNE2 NE single 1.010 0.020
AOR N1 C1 single 1.330 0.020
AOR HN1 N1 single 1.010 0.020
AOR C1 O1 double 1.220 0.020
AOR C2 C1 single 1.500 0.020
AOR H21 C2 single 1.059 0.020
AOR H22 C2 single 1.059 0.020
AOR H23 C2 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
AOR O1 C1 C2 123.000 3.000
AOR O1 C1 N1 123.000 3.000
AOR C2 C1 N1 116.500 3.000
AOR C1 C2 H23 109.470 3.000
AOR C1 C2 H22 109.470 3.000
AOR C1 C2 H21 109.470 3.000
AOR H23 C2 H22 109.470 3.000
AOR H23 C2 H21 109.470 3.000
AOR H22 C2 H21 109.470 3.000
AOR C1 N1 HN1 120.000 3.000
AOR C1 N1 CA 121.500 3.000
AOR HN1 N1 CA 118.500 3.000
AOR N1 CA HA 108.550 3.000
AOR N1 CA C 111.600 3.000
AOR N1 CA CB 110.000 3.000
AOR HA CA C 108.810 3.000
AOR HA CA CB 108.340 3.000
AOR C CA CB 109.470 3.000
AOR CA C OXT 118.500 3.000
AOR CA C O 118.500 3.000
AOR OXT C O 123.000 3.000
AOR CA CB HB1 109.470 3.000
AOR CA CB HB2 109.470 3.000
AOR CA CB CG 111.000 3.000
AOR HB1 CB HB2 107.900 3.000
AOR HB1 CB CG 109.470 3.000
AOR HB2 CB CG 109.470 3.000
AOR CB CG HG1 109.470 3.000
AOR CB CG HG2 109.470 3.000
AOR CB CG CD 111.000 3.000
AOR HG1 CG HG2 107.900 3.000
AOR HG1 CG CD 109.470 3.000
AOR HG2 CG CD 109.470 3.000
AOR CG CD HD1 109.470 3.000
AOR CG CD HD2 109.470 3.000
AOR CG CD NE 109.470 3.000
AOR HD1 CD HD2 107.900 3.000
AOR HD1 CD NE 109.470 3.000
AOR HD2 CD NE 109.470 3.000
AOR CD NE HNE2 120.000 3.000
AOR CD NE HNE1 120.000 3.000
AOR HNE2 NE HNE1 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
AOR var_1 O1 C1 C2 H21 89.995 20.000 1
AOR CONST_1 O1 C1 N1 CA 0.000 0.000 0
AOR var_2 C1 N1 CA CB 155.060 20.000 3
AOR var_3 N1 CA C O -0.029 20.000 3
AOR var_4 N1 CA CB CG -65.004 20.000 3
AOR var_5 CA CB CG CD 180.000 20.000 3
AOR var_6 CB CG CD NE 179.998 20.000 3
AOR var_7 CG CD NE HNE1 66.181 20.000 1
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
AOR chir_01 CA C CB N1 positiv
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
AOR plan-1 C 0.020
AOR plan-1 CA 0.020
AOR plan-1 O 0.020
AOR plan-1 OXT 0.020
AOR plan-2 NE 0.020
AOR plan-2 CD 0.020
AOR plan-2 HNE1 0.020
AOR plan-2 HNE2 0.020
AOR plan-3 N1 0.020
AOR plan-3 CA 0.020
AOR plan-3 C1 0.020
AOR plan-3 HN1 0.020
AOR plan-4 C1 0.020
AOR plan-4 N1 0.020
AOR plan-4 O1 0.020
AOR plan-4 C2 0.020
AOR plan-4 HN1 0.020
# ------------------------------------------------------
|
