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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
AS9 AS9 'N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPA' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS9
#
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
AS9 OD1 O OC -0.500 0.000 0.000 0.000
AS9 CG C C 0.000 -0.780 -0.777 0.594
AS9 OD2 O OC -0.500 -0.386 -1.741 1.287
AS9 CB C CH2 0.000 -2.226 -0.391 0.361
AS9 HB2 H H 0.000 -2.284 0.110 -0.607
AS9 HB3 H H 0.000 -2.514 0.309 1.149
AS9 CA C CH1 0.000 -3.172 -1.595 0.374
AS9 HA H H 0.000 -3.101 -2.074 1.360
AS9 C C C 0.000 -4.607 -1.136 0.175
AS9 O O OC -0.500 -5.322 -1.485 -0.790
AS9 OXT O OC -0.500 -5.010 -0.363 1.073
AS9 N N NH1 0.000 -2.790 -2.565 -0.624
AS9 H H H 0.000 -2.318 -2.272 -1.467
AS9 PAM P P 0.000 -3.136 -4.167 -0.369
AS9 OAG O O 0.000 -4.582 -4.582 -0.371
AS9 OAD O OH1 0.000 -2.373 -4.606 0.995
AS9 HOAD H H 0.000 -2.639 -4.226 1.846
AS9 CAA C CH3 0.000 -2.199 -5.080 -1.596
AS9 HAA3 H H 0.000 -1.407 -5.594 -1.120
AS9 HAA2 H H 0.000 -2.836 -5.776 -2.075
AS9 HAA1 H H 0.000 -1.808 -4.406 -2.310
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
AS9 OD1 n/a CG START
AS9 CG OD1 CB .
AS9 OD2 CG . .
AS9 CB CG CA .
AS9 HB2 CB . .
AS9 HB3 CB . .
AS9 CA CB N .
AS9 HA CA . .
AS9 C CA OXT .
AS9 O C . .
AS9 OXT C . .
AS9 N CA PAM .
AS9 H N . .
AS9 PAM N CAA .
AS9 OAG PAM . .
AS9 OAD PAM HOAD .
AS9 HOAD OAD . .
AS9 CAA PAM HAA1 .
AS9 HAA3 CAA . .
AS9 HAA2 CAA . .
AS9 HAA1 CAA . 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
AS9 CAA PAM single 1.812 0.020
AS9 HAA1 CAA single 1.059 0.020
AS9 HAA2 CAA single 1.059 0.020
AS9 HAA3 CAA single 1.059 0.020
AS9 OAG PAM double 1.480 0.020
AS9 PAM N single 1.750 0.020
AS9 OAD PAM single 1.610 0.020
AS9 HOAD OAD single 0.967 0.020
AS9 N CA single 1.450 0.020
AS9 H N single 1.010 0.020
AS9 C CA single 1.500 0.020
AS9 CA CB single 1.524 0.020
AS9 HA CA single 1.099 0.020
AS9 O C deloc 1.250 0.020
AS9 OXT C deloc 1.250 0.020
AS9 CB CG single 1.510 0.020
AS9 HB2 CB single 1.092 0.020
AS9 HB3 CB single 1.092 0.020
AS9 OD2 CG deloc 1.250 0.020
AS9 CG OD1 deloc 1.250 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
AS9 OD1 CG OD2 123.000 3.000
AS9 OD1 CG CB 118.500 3.000
AS9 OD2 CG CB 118.500 3.000
AS9 CG CB HB2 109.470 3.000
AS9 CG CB HB3 109.470 3.000
AS9 CG CB CA 109.470 3.000
AS9 HB2 CB HB3 107.900 3.000
AS9 HB2 CB CA 109.470 3.000
AS9 HB3 CB CA 109.470 3.000
AS9 CB CA HA 108.340 3.000
AS9 CB CA C 109.470 3.000
AS9 CB CA N 110.000 3.000
AS9 HA CA C 108.810 3.000
AS9 HA CA N 108.550 3.000
AS9 C CA N 111.600 3.000
AS9 CA C O 118.500 3.000
AS9 CA C OXT 118.500 3.000
AS9 O C OXT 123.000 3.000
AS9 CA N H 118.500 3.000
AS9 CA N PAM 120.000 3.000
AS9 H N PAM 120.000 3.000
AS9 N PAM OAG 109.500 3.000
AS9 N PAM OAD 109.500 3.000
AS9 N PAM CAA 109.500 3.000
AS9 OAG PAM OAD 109.500 3.000
AS9 OAG PAM CAA 109.500 3.000
AS9 OAD PAM CAA 109.500 3.000
AS9 PAM OAD HOAD 120.000 3.000
AS9 PAM CAA HAA3 109.500 3.000
AS9 PAM CAA HAA2 109.500 3.000
AS9 PAM CAA HAA1 109.500 3.000
AS9 HAA3 CAA HAA2 109.470 3.000
AS9 HAA3 CAA HAA1 109.470 3.000
AS9 HAA2 CAA HAA1 109.470 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
AS9 var_1 OD1 CG CB CA 149.029 20.000 3
AS9 var_2 CG CB CA N -57.880 20.000 3
AS9 var_3 CB CA C OXT -61.023 20.000 3
AS9 var_4 CB CA N PAM 151.254 20.000 3
AS9 var_5 CA N PAM CAA -167.287 20.000 1
AS9 var_6 N PAM OAD HOAD 66.266 20.000 1
AS9 var_7 N PAM CAA HAA1 -11.358 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
AS9 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
AS9 plan-1 N 0.020
AS9 plan-1 PAM 0.020
AS9 plan-1 CA 0.020
AS9 plan-1 H 0.020
AS9 plan-2 C 0.020
AS9 plan-2 CA 0.020
AS9 plan-2 OXT 0.020
AS9 plan-2 O 0.020
AS9 plan-3 CG 0.020
AS9 plan-3 CB 0.020
AS9 plan-3 OD2 0.020
AS9 plan-3 OD1 0.020
# ------------------------------------------------------
|
