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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
AL0 AL0 '3-[HYDROXY(NITROSO)AMINO]-L-ALANINE ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL0
#
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
AL0 OXT O OC -0.500 0.000 0.000 0.000
AL0 C C C 0.000 -0.853 0.913 0.050
AL0 O O OC -0.500 -0.532 2.087 -0.241
AL0 CA C CH1 0.000 -2.269 0.601 0.460
AL0 HA H H 0.000 -2.260 -0.126 1.284
AL0 N N NH2 0.000 -2.936 1.833 0.900
AL0 HN2 H H 0.000 -3.300 1.909 1.843
AL0 HN1 H H 0.000 -3.036 2.616 0.265
AL0 CB C CH2 0.000 -3.026 0.010 -0.732
AL0 HB1 H H 0.000 -2.584 -0.951 -1.003
AL0 HB2 H H 0.000 -2.959 0.693 -1.580
AL0 NG N N 0.000 -4.432 -0.184 -0.370
AL0 OD1 O OH1 0.000 -5.371 0.853 -0.591
AL0 HD1 H H 0.000 -6.250 0.568 -0.300
AL0 ND2 N N 0.000 -4.816 -1.300 0.151
AL0 OE O O 0.000 -5.986 -1.461 0.453
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
AL0 OXT n/a C START
AL0 C OXT CA .
AL0 O C . .
AL0 CA C CB .
AL0 HA CA . .
AL0 N CA HN1 .
AL0 HN2 N . .
AL0 HN1 N . .
AL0 CB CA NG .
AL0 HB1 CB . .
AL0 HB2 CB . .
AL0 NG CB ND2 .
AL0 OD1 NG HD1 .
AL0 HD1 OD1 . .
AL0 ND2 NG OE .
AL0 OE ND2 . 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
AL0 N CA single 1.450 0.020
AL0 HN1 N single 1.010 0.020
AL0 HN2 N single 1.010 0.020
AL0 CA C single 1.500 0.020
AL0 CB CA single 1.524 0.020
AL0 HA CA single 1.099 0.020
AL0 O C deloc 1.250 0.020
AL0 C OXT deloc 1.250 0.020
AL0 NG CB single 1.455 0.020
AL0 HB1 CB single 1.092 0.020
AL0 HB2 CB single 1.092 0.020
AL0 OD1 NG single 1.392 0.020
AL0 ND2 NG single 1.410 0.020
AL0 HD1 OD1 single 0.967 0.020
AL0 OE ND2 double 1.220 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
AL0 OXT C O 123.000 3.000
AL0 OXT C CA 118.500 3.000
AL0 O C CA 118.500 3.000
AL0 C CA HA 108.810 3.000
AL0 C CA N 109.470 3.000
AL0 C CA CB 109.470 3.000
AL0 HA CA N 109.470 3.000
AL0 HA CA CB 108.340 3.000
AL0 N CA CB 109.470 3.000
AL0 CA N HN2 120.000 3.000
AL0 CA N HN1 120.000 3.000
AL0 HN2 N HN1 120.000 3.000
AL0 CA CB HB1 109.470 3.000
AL0 CA CB HB2 109.470 3.000
AL0 CA CB NG 105.000 3.000
AL0 HB1 CB HB2 107.900 3.000
AL0 HB1 CB NG 109.470 3.000
AL0 HB2 CB NG 109.470 3.000
AL0 CB NG OD1 120.000 3.000
AL0 CB NG ND2 120.000 3.000
AL0 OD1 NG ND2 120.000 3.000
AL0 NG OD1 HD1 109.470 3.000
AL0 NG ND2 OE 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
AL0 var_1 OXT C CA CB -79.984 20.000 3
AL0 var_2 C CA N HN1 59.999 20.000 1
AL0 var_3 C CA CB NG -175.023 20.000 3
AL0 var_4 CA CB NG ND2 -90.007 20.000 1
AL0 var_5 CB NG OD1 HD1 179.976 20.000 1
AL0 var_6 CB NG ND2 OE 179.989 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
AL0 chir_01 CA N C CB 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
AL0 plan-1 N 0.020
AL0 plan-1 CA 0.020
AL0 plan-1 HN1 0.020
AL0 plan-1 HN2 0.020
AL0 plan-2 C 0.020
AL0 plan-2 CA 0.020
AL0 plan-2 O 0.020
AL0 plan-2 OXT 0.020
AL0 plan-3 NG 0.020
AL0 plan-3 CB 0.020
AL0 plan-3 OD1 0.020
AL0 plan-3 ND2 0.020
AL0 plan-4 ND2 0.020
AL0 plan-4 NG 0.020
AL0 plan-4 OE 0.020
# ------------------------------------------------------
|
