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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
DAS DAS 'D-ASPARTIC ACID ' peptide 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAS
#
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
DAS N N NH2 0.000 0.000 0.000 0.000
DAS HN1 H H 0.000 0.569 -0.509 -0.666
DAS HN2 H H 0.000 0.388 0.237 0.906
DAS CA C CH1 0.000 -1.373 0.390 -0.344
DAS HA H H 0.000 -1.490 1.475 -0.211
DAS CB C CH2 0.000 -2.355 -0.344 0.569
DAS HB2 H H 0.000 -2.239 -1.421 0.435
DAS HB3 H H 0.000 -3.376 -0.054 0.312
DAS CG C C 0.000 -2.075 0.019 2.005
DAS OD1 O OC -0.500 -1.149 0.814 2.279
DAS OD2 O OC -0.500 -2.768 -0.474 2.922
DAS C C C 0.000 -1.654 0.027 -1.779
DAS O O OC -0.500 -1.080 -0.955 -2.300
DAS OXT O OC -0.500 -2.461 0.708 -2.450
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
DAS N n/a CA START
DAS HN1 N . .
DAS HN2 N . .
DAS CA N C .
DAS HA CA . .
DAS CB CA CG .
DAS HB2 CB . .
DAS HB3 CB . .
DAS CG CB OD2 .
DAS OD1 CG . .
DAS OD2 CG . .
DAS C CA . END
DAS O C . .
DAS 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
DAS CA N single 1.450 0.020
DAS C CA single 1.500 0.020
DAS CB CA single 1.524 0.020
DAS HA CA single 1.099 0.020
DAS O C deloc 1.250 0.020
DAS OXT C deloc 1.250 0.020
DAS CG CB single 1.510 0.020
DAS HB2 CB single 1.092 0.020
DAS HB3 CB single 1.092 0.020
DAS OD1 CG deloc 1.250 0.020
DAS OD2 CG deloc 1.250 0.020
DAS HN1 N single 1.010 0.020
DAS 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
DAS HN1 N HN2 120.000 3.000
DAS HN1 N CA 120.000 3.000
DAS HN2 N CA 120.000 3.000
DAS N CA HA 109.470 3.000
DAS N CA CB 109.470 3.000
DAS N CA C 109.470 3.000
DAS HA CA CB 108.340 3.000
DAS HA CA C 108.810 3.000
DAS CB CA C 109.470 3.000
DAS CA CB HB2 109.470 3.000
DAS CA CB HB3 109.470 3.000
DAS CA CB CG 109.470 3.000
DAS HB2 CB HB3 107.900 3.000
DAS HB2 CB CG 109.470 3.000
DAS HB3 CB CG 109.470 3.000
DAS CB CG OD1 118.500 3.000
DAS CB CG OD2 118.500 3.000
DAS OD1 CG OD2 123.000 3.000
DAS CA C O 118.500 3.000
DAS CA C OXT 118.500 3.000
DAS 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
DAS var_1 HN2 N CA C 175.000 20.000 1
DAS var_2 N CA CB CG 60.010 20.000 3
DAS var_3 CA CB CG OD2 179.953 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
DAS chir_01 CA N C CB 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
DAS plan-1 N 0.020
DAS plan-1 CA 0.020
DAS plan-1 HN1 0.020
DAS plan-1 HN2 0.020
DAS plan-2 C 0.020
DAS plan-2 CA 0.020
DAS plan-2 O 0.020
DAS plan-2 OXT 0.020
DAS plan-3 CG 0.020
DAS plan-3 CB 0.020
DAS plan-3 OD1 0.020
DAS plan-3 OD2 0.020
# ------------------------------------------------------
|
