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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
PHD PHD 'ASPARTYL PHOSPHATE ' peptide 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHD
#
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
PHD N N NH2 0.000 0.000 0.000 0.000
PHD HN1 H H 0.000 0.902 -0.367 0.280
PHD HN2 H H 0.000 -0.190 0.154 -0.983
PHD CA C CH1 0.000 -1.023 0.306 1.009
PHD HA H H 0.000 -1.216 1.388 1.017
PHD CB C CH2 0.000 -2.313 -0.438 0.669
PHD HB2 H H 0.000 -3.073 -0.210 1.420
PHD HB3 H H 0.000 -2.121 -1.513 0.662
PHD CG C C 0.000 -2.801 -0.006 -0.689
PHD OD2 O O -0.500 -2.159 0.845 -1.343
PHD OD1 O O2 -0.500 -3.850 -0.496 -1.163
PHD P P P 0.000 -4.448 -0.068 -2.648
PHD OP1 O OP -0.666 -3.396 -0.385 -3.687
PHD OP2 O OP -0.666 -5.726 -0.807 -2.984
PHD OP3 O OP -0.666 -4.715 1.421 -2.636
PHD C C C 0.000 -0.533 -0.125 2.367
PHD O O OC -0.500 0.247 -1.098 2.470
PHD OXT O OC -0.500 -0.909 0.486 3.391
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
PHD N n/a CA START
PHD HN1 N . .
PHD HN2 N . .
PHD CA N C .
PHD HA CA . .
PHD CB CA CG .
PHD HB2 CB . .
PHD HB3 CB . .
PHD CG CB OD1 .
PHD OD2 CG . .
PHD OD1 CG P .
PHD P OD1 OP3 .
PHD OP1 P . .
PHD OP2 P . .
PHD OP3 P . .
PHD C CA . END
PHD O C . .
PHD 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
PHD CA N single 1.450 0.020
PHD C CA single 1.500 0.020
PHD CB CA single 1.524 0.020
PHD HA CA single 1.099 0.020
PHD O C deloc 1.250 0.020
PHD OXT C deloc 1.250 0.020
PHD CG CB single 1.510 0.020
PHD HB2 CB single 1.092 0.020
PHD HB3 CB single 1.092 0.020
PHD OD1 CG deloc 1.454 0.020
PHD OD2 CG deloc 1.220 0.020
PHD P OD1 single 1.610 0.020
PHD OP1 P deloc 1.510 0.020
PHD OP2 P deloc 1.510 0.020
PHD OP3 P deloc 1.510 0.020
PHD HN1 N single 1.010 0.020
PHD 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
PHD HN1 N HN2 120.000 3.000
PHD HN1 N CA 120.000 3.000
PHD HN2 N CA 120.000 3.000
PHD N CA HA 109.470 3.000
PHD N CA CB 109.470 3.000
PHD N CA C 109.470 3.000
PHD HA CA CB 108.340 3.000
PHD HA CA C 108.810 3.000
PHD CB CA C 109.470 3.000
PHD CA CB HB2 109.470 3.000
PHD CA CB HB3 109.470 3.000
PHD CA CB CG 109.470 3.000
PHD HB2 CB HB3 107.900 3.000
PHD HB2 CB CG 109.470 3.000
PHD HB3 CB CG 109.470 3.000
PHD CB CG OD2 120.500 3.000
PHD CB CG OD1 120.000 3.000
PHD OD2 CG OD1 119.000 3.000
PHD CG OD1 P 120.000 3.000
PHD OD1 P OP1 108.200 3.000
PHD OD1 P OP2 108.200 3.000
PHD OD1 P OP3 108.200 3.000
PHD OP1 P OP2 119.900 3.000
PHD OP1 P OP3 119.900 3.000
PHD OP2 P OP3 119.900 3.000
PHD CA C O 118.500 3.000
PHD CA C OXT 118.500 3.000
PHD 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
PHD var_1 HN2 N CA C 175.000 20.000 1
PHD var_2 N CA CB CG -59.935 20.000 3
PHD var_3 CA CB CG OD1 179.992 20.000 3
PHD var_4 CB CG OD1 P 179.946 20.000 1
PHD var_5 CG OD1 P OP3 -59.167 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
PHD 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
PHD plan-1 N 0.020
PHD plan-1 CA 0.020
PHD plan-1 HN1 0.020
PHD plan-1 HN2 0.020
PHD plan-2 C 0.020
PHD plan-2 CA 0.020
PHD plan-2 O 0.020
PHD plan-2 OXT 0.020
PHD plan-3 CG 0.020
PHD plan-3 CB 0.020
PHD plan-3 OD1 0.020
PHD plan-3 OD2 0.020
# ------------------------------------------------------
|
