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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
2AS 2AS '(2S,3S)-3-methyl-aspartic acid ' peptide 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AS
#
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
2AS N N NH2 0.000 0.000 0.000 0.000
2AS HN1 H H 0.000 0.179 0.335 0.939
2AS HN2 H H 0.000 0.751 -0.433 -0.525
2AS CA C CH1 0.000 -1.336 0.141 -0.595
2AS HA H H 0.000 -1.283 0.823 -1.455
2AS CB C CH1 0.000 -1.834 -1.229 -1.061
2AS HB2 H H 0.000 -2.833 -1.124 -1.507
2AS C4 C CH3 0.000 -1.907 -2.179 0.137
2AS H4B H H 0.000 -2.251 -3.128 -0.184
2AS H4A H H 0.000 -0.944 -2.281 0.567
2AS H4 H H 0.000 -2.575 -1.787 0.859
2AS CG C C 0.000 -0.881 -1.788 -2.087
2AS OD1 O OC -0.500 -1.102 -2.907 -2.601
2AS OD2 O OC -0.500 0.130 -1.133 -2.424
2AS C C C 0.000 -2.288 0.699 0.430
2AS O O OC -0.500 -2.013 0.617 1.648
2AS OXT O OC -0.500 -3.355 1.240 0.064
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
2AS N n/a CA START
2AS HN1 N . .
2AS HN2 N . .
2AS CA N C .
2AS HA CA . .
2AS CB CA CG .
2AS HB2 CB . .
2AS C4 CB H4 .
2AS H4B C4 . .
2AS H4A C4 . .
2AS H4 C4 . .
2AS CG CB OD2 .
2AS OD1 CG . .
2AS OD2 CG . .
2AS C CA . END
2AS O C . .
2AS OXT C . .
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
2AS O C deloc 1.250 0.020
2AS C CA single 1.500 0.020
2AS OXT C deloc 1.250 0.020
2AS CA N single 1.450 0.020
2AS CB CA single 1.524 0.020
2AS HA CA single 1.099 0.020
2AS CG CB single 1.500 0.020
2AS C4 CB single 1.524 0.020
2AS HB2 CB single 1.099 0.020
2AS OD1 CG deloc 1.250 0.020
2AS OD2 CG deloc 1.250 0.020
2AS H4 C4 single 1.059 0.020
2AS H4A C4 single 1.059 0.020
2AS H4B C4 single 1.059 0.020
2AS HN1 N single 1.010 0.020
2AS HN2 N 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
2AS HN1 N HN2 120.000 3.000
2AS HN1 N CA 120.000 3.000
2AS HN2 N CA 120.000 3.000
2AS N CA HA 109.470 3.000
2AS N CA CB 109.470 3.000
2AS N CA C 109.470 3.000
2AS HA CA CB 108.340 3.000
2AS HA CA C 108.810 3.000
2AS CB CA C 109.470 3.000
2AS CA CB HB2 108.340 3.000
2AS CA CB C4 111.000 3.000
2AS CA CB CG 109.470 3.000
2AS HB2 CB C4 108.340 3.000
2AS HB2 CB CG 108.810 3.000
2AS C4 CB CG 109.470 3.000
2AS CB C4 H4B 109.470 3.000
2AS CB C4 H4A 109.470 3.000
2AS CB C4 H4 109.470 3.000
2AS H4B C4 H4A 109.470 3.000
2AS H4B C4 H4 109.470 3.000
2AS H4A C4 H4 109.470 3.000
2AS CB CG OD1 118.500 3.000
2AS CB CG OD2 118.500 3.000
2AS OD1 CG OD2 123.000 3.000
2AS CA C O 118.500 3.000
2AS CA C OXT 118.500 3.000
2AS O C OXT 123.000 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
2AS var_1 HN2 N CA C 175.000 20.000 1
2AS var_2 N CA CB CG -59.925 20.000 3
2AS var_3 CA CB C4 H4 60.002 20.000 3
2AS var_4 CA CB CG OD2 -0.062 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
2AS chir_01 CA C N CB negativ
2AS chir_02 CB CA CG C4 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
2AS plan-1 C 0.020
2AS plan-1 O 0.020
2AS plan-1 CA 0.020
2AS plan-1 OXT 0.020
2AS plan-2 N 0.020
2AS plan-2 CA 0.020
2AS plan-2 HN1 0.020
2AS plan-2 HN2 0.020
2AS plan-3 CG 0.020
2AS plan-3 CB 0.020
2AS plan-3 OD1 0.020
2AS plan-3 OD2 0.020
# ------------------------------------------------------
|
