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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
AS2 AS2 '(2R)-2-AMINO-4-OXOBUTANOIC ACID ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS2
#
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
AS2 N N NH2 0.000 0.000 0.000 0.000
AS2 HN1 H H 0.000 0.797 0.250 -0.574
AS2 HN2 H H 0.000 0.037 -0.843 0.561
AS2 CA C CH1 0.000 -1.196 0.851 0.018
AS2 HA H H 0.000 -1.427 1.136 1.054
AS2 CB C CH2 0.000 -2.379 0.082 -0.575
AS2 HB H H 0.000 -2.116 -0.276 -1.572
AS2 HBA H H 0.000 -3.245 0.744 -0.644
AS2 CG C C1 0.000 -2.710 -1.091 0.311
AS2 HG H H 0.000 -1.948 -1.810 0.561
AS2 OD2 O O 0.000 -3.831 -1.225 0.741
AS2 C C C 0.000 -0.944 2.092 -0.800
AS2 O O OC -0.500 -0.026 2.104 -1.650
AS2 OXT O OC -0.500 -1.654 3.108 -0.632
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
AS2 N n/a CA START
AS2 HN1 N . .
AS2 HN2 N . .
AS2 CA N C .
AS2 HA CA . .
AS2 CB CA CG .
AS2 HB CB . .
AS2 HBA CB . .
AS2 CG CB OD2 .
AS2 HG CG . .
AS2 OD2 CG . .
AS2 C CA . END
AS2 O C . .
AS2 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
AS2 O C deloc 1.250 0.020
AS2 OXT C deloc 1.250 0.020
AS2 C CA single 1.500 0.020
AS2 CA N single 1.450 0.020
AS2 CB CA single 1.524 0.020
AS2 HA CA single 1.099 0.020
AS2 CG CB single 1.510 0.020
AS2 HB CB single 1.092 0.020
AS2 HBA CB single 1.092 0.020
AS2 OD2 CG double 1.220 0.020
AS2 HG CG single 1.077 0.020
AS2 HN1 N single 1.010 0.020
AS2 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
AS2 HN1 N HN2 120.000 3.000
AS2 HN1 N CA 120.000 3.000
AS2 HN2 N CA 120.000 3.000
AS2 N CA HA 109.470 3.000
AS2 N CA CB 109.470 3.000
AS2 N CA C 109.470 3.000
AS2 HA CA CB 108.340 3.000
AS2 HA CA C 108.810 3.000
AS2 CB CA C 109.470 3.000
AS2 CA CB HB 109.470 3.000
AS2 CA CB HBA 109.470 3.000
AS2 CA CB CG 109.470 3.000
AS2 HB CB HBA 107.900 3.000
AS2 HB CB CG 109.470 3.000
AS2 HBA CB CG 109.470 3.000
AS2 CB CG HG 120.000 3.000
AS2 CB CG OD2 120.500 3.000
AS2 HG CG OD2 123.000 3.000
AS2 CA C O 118.500 3.000
AS2 CA C OXT 118.500 3.000
AS2 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
AS2 var_1 HN2 N CA C 175.000 20.000 1
AS2 var_2 N CA CB CG 64.964 20.000 3
AS2 var_3 CA CB CG OD2 125.009 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
AS2 chir_01 CA C N 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
AS2 plan-1 C 0.020
AS2 plan-1 O 0.020
AS2 plan-1 OXT 0.020
AS2 plan-1 CA 0.020
AS2 plan-2 N 0.020
AS2 plan-2 CA 0.020
AS2 plan-2 HN1 0.020
AS2 plan-2 HN2 0.020
AS2 plan-3 CG 0.020
AS2 plan-3 CB 0.020
AS2 plan-3 OD2 0.020
AS2 plan-3 HG 0.020
# ------------------------------------------------------
|
