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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
ARO ARO 'C-GAMMA-HYDROXY ARGININE ' peptide 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARO
#
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
ARO N N NT3 -1.000 0.000 0.000 0.000
ARO H1 H HNT3 0.000 -0.651 0.138 0.691
ARO H2 H HNT3 0.000 -0.418 0.090 -0.859
ARO H3 H HNT3 0.000 0.376 -0.879 0.084
ARO CA C CH1 0.000 1.077 1.010 0.131
ARO HA H H 0.000 1.443 0.922 1.163
ARO CB C CH2 0.000 2.243 0.578 -0.760
ARO HB2 H H 0.000 2.006 0.711 -1.818
ARO HB3 H H 0.000 2.520 -0.462 -0.578
ARO CG C CH1 0.000 3.393 1.481 -0.384
ARO HG H H 0.000 2.953 2.488 -0.377
ARO OH O OH1 0.000 3.981 1.347 0.921
ARO HH H H 0.000 4.329 0.451 1.028
ARO CD C CH2 0.000 4.408 1.533 -1.477
ARO HD2 H H 0.000 3.904 1.607 -2.443
ARO HD3 H H 0.000 5.020 0.629 -1.455
ARO NE N NH1 0.000 5.255 2.699 -1.280
ARO HNE H H 0.000 6.085 2.646 -1.853
ARO CZ C C 0.000 5.242 3.815 -0.556
ARO NH2 N NH2 1.000 4.495 3.988 0.525
ARO HH22 H H 0.000 3.889 3.246 0.842
ARO HH21 H H 0.000 4.533 4.862 1.028
ARO NH1 N NH2 0.000 6.353 4.558 -0.632
ARO HH12 H H 0.000 7.126 4.257 -1.210
ARO HH11 H H 0.000 6.422 5.422 -0.111
ARO C C C 0.000 0.535 2.423 0.006
ARO O O OC -0.500 -0.522 2.701 -0.576
ARO OXT O OC -0.500 0.606 3.123 1.038
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
ARO N n/a CA START
ARO H1 N . .
ARO H2 N . .
ARO H3 N . .
ARO CA N C .
ARO HA CA . .
ARO CB CA CG .
ARO HB2 CB . .
ARO HB3 CB . .
ARO CG CB CD .
ARO HG CG . .
ARO OH CG HH .
ARO HH OH . .
ARO CD CG NE .
ARO HD2 CD . .
ARO HD3 CD . .
ARO NE CD CZ .
ARO HNE NE . .
ARO CZ NE NH1 .
ARO NH2 CZ HH21 .
ARO HH22 NH2 . .
ARO HH21 NH2 . .
ARO NH1 CZ HH11 .
ARO HH12 NH1 . .
ARO HH11 NH1 . .
ARO C CA OXT .
ARO O C . .
ARO OXT C . 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
ARO CA N single 1.491 0.021
ARO C CA single 1.500 0.020
ARO CB CA single 1.524 0.020
ARO HA CA single 1.099 0.020
ARO O C deloc 1.231 0.020
ARO CG CB single 1.524 0.020
ARO HB2 CB single 1.092 0.020
ARO HB3 CB single 1.092 0.020
ARO OH CG single 1.432 0.020
ARO CD CG single 1.524 0.020
ARO HG CG single 1.099 0.020
ARO HH OH single 0.967 0.020
ARO NE CD single 1.450 0.020
ARO HD2 CD single 1.092 0.020
ARO HD3 CD single 1.092 0.020
ARO CZ NE single 1.330 0.020
ARO NH1 CZ single 1.332 0.020
ARO NH2 CZ double 1.332 0.020
ARO HNE NE single 1.010 0.020
ARO HH11 NH1 single 1.010 0.020
ARO HH12 NH1 single 1.010 0.020
ARO HH21 NH2 single 1.010 0.020
ARO HH22 NH2 single 1.010 0.020
ARO N H1 single 0.960 0.020
ARO N H2 single 0.960 0.020
ARO N H3 single 0.960 0.020
ARO C OXT deloc 1.231 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
ARO N CA HA 108.550 3.000
ARO N CA CB 110.000 3.000
ARO N CA C 111.600 3.000
ARO HA CA CB 108.340 3.000
ARO HA CA C 108.810 3.000
ARO CB CA C 109.470 3.000
ARO CA CB HB2 109.470 3.000
ARO CA CB HB3 109.470 3.000
ARO CA CB CG 111.000 3.000
ARO HB2 CB HB3 107.900 3.000
ARO HB2 CB CG 109.470 3.000
ARO HB3 CB CG 109.470 3.000
ARO CB CG HG 108.340 3.000
ARO CB CG OH 109.470 3.000
ARO CB CG CD 109.470 3.000
ARO HG CG OH 109.470 3.000
ARO HG CG CD 108.340 3.000
ARO OH CG CD 109.470 3.000
ARO CG OH HH 109.470 3.000
ARO CG CD HD2 109.470 3.000
ARO CG CD HD3 109.470 3.000
ARO CG CD NE 110.000 3.000
ARO HD2 CD HD3 107.900 3.000
ARO HD2 CD NE 109.470 3.000
ARO HD3 CD NE 109.470 3.000
ARO CD NE HNE 118.500 3.000
ARO CD NE CZ 121.500 3.000
ARO HNE NE CZ 120.000 3.000
ARO NE CZ NH2 120.000 3.000
ARO NE CZ NH1 120.000 3.000
ARO NH2 CZ NH1 120.000 3.000
ARO CZ NH2 HH22 120.000 3.000
ARO CZ NH2 HH21 120.000 3.000
ARO HH22 NH2 HH21 120.000 3.000
ARO CZ NH1 HH12 120.000 3.000
ARO CZ NH1 HH11 120.000 3.000
ARO HH12 NH1 HH11 120.000 3.000
ARO CA C O 121.000 3.000
ARO H2 N H3 109.470 3.000
ARO H3 N CA 109.470 3.000
ARO H2 N CA 109.470 3.000
ARO H1 N H2 109.470 3.000
ARO H1 N H3 109.470 3.000
ARO H1 N CA 109.470 3.000
ARO CA C OXT 121.000 3.000
ARO O C OXT 118.000 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
ARO var_2 N CA CB CG 180.000 20.000 3
ARO var_3 CA CB CG CD 180.000 20.000 3
ARO var_4 CB CG OH HH 59.983 20.000 3
ARO var_5 CB CG CD NE 180.000 20.000 3
ARO var_6 CG CD NE CZ 0.000 20.000 3
ARO var_7 CD NE CZ NH1 180.000 20.000 2
ARO CONST_1 NE CZ NH2 HH21 180.000 0.000 0
ARO CONST_2 NE CZ NH1 HH11 180.000 0.000 0
ARO psi N CA C OXT 160.000 30.000 2
ARO var_1 C CA N H3 180.000 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
ARO chir_01 CA N C CB positiv
ARO chir_02 CG CB OH CD 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
ARO plan-2 NE 0.020
ARO plan-2 CD 0.020
ARO plan-2 CZ 0.020
ARO plan-2 HNE 0.020
ARO plan-2 NH1 0.020
ARO plan-2 NH2 0.020
ARO plan-2 HH21 0.020
ARO plan-2 HH22 0.020
ARO plan-2 HH12 0.020
ARO plan-2 HH11 0.020
ARO oxt C 0.020
ARO oxt CA 0.020
ARO oxt O 0.020
ARO oxt OXT 0.020
# ------------------------------------------------------
|
