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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
XPC XPC '(3S,4R)-4-aminopyrrolidine-3-carboxy' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XPC
#
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
XPC OXT O OC -0.500 0.000 0.000 0.000
XPC C C C 0.000 -1.088 -0.551 -0.277
XPC O O OC -0.500 -1.116 -1.508 -1.082
XPC CA C CH1 0.000 -2.365 -0.062 0.356
XPC HA H H 0.000 -2.326 -0.177 1.449
XPC CB C CH1 0.000 -3.586 -0.807 -0.229
XPC HB H H 0.000 -3.337 -1.236 -1.210
XPC N N NH2 0.000 -4.031 -1.862 0.690
XPC HNA H H 0.000 -3.521 -2.042 1.547
XPC HN H H 0.000 -4.851 -2.417 0.474
XPC CE C CH2 0.000 -2.639 1.413 -0.030
XPC HE H H 0.000 -2.362 1.631 -1.064
XPC HEA H H 0.000 -2.139 2.119 0.636
XPC ND N NH1 0.000 -4.111 1.537 0.127
XPC HND H H 0.000 -4.619 2.326 0.501
XPC CG C CH2 0.000 -4.679 0.269 -0.377
XPC HGA H H 0.000 -4.958 0.364 -1.429
XPC HG H H 0.000 -5.556 -0.019 0.206
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
XPC OXT n/a C START
XPC C OXT CA .
XPC O C . .
XPC CA C CE .
XPC HA CA . .
XPC CB CA N .
XPC HB CB . .
XPC N CB HN .
XPC HNA N . .
XPC HN N . .
XPC CE CA ND .
XPC HE CE . .
XPC HEA CE . .
XPC ND CE CG .
XPC HND ND . .
XPC CG ND HG .
XPC HGA CG . .
XPC HG CG . END
XPC CB CG . ADD
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
XPC HN N single 1.010 0.020
XPC HNA N single 1.010 0.020
XPC N CB single 1.450 0.020
XPC CB CG single 1.524 0.020
XPC HGA CG single 1.092 0.020
XPC CG ND single 1.450 0.020
XPC HND ND single 1.010 0.020
XPC ND CE single 1.450 0.020
XPC HE CE single 1.092 0.020
XPC CE CA single 1.524 0.020
XPC CB CA single 1.524 0.020
XPC HA CA single 1.099 0.020
XPC CA C single 1.500 0.020
XPC C OXT deloc 1.250 0.020
XPC O C deloc 1.250 0.020
XPC HB CB single 1.099 0.020
XPC HG CG single 1.092 0.020
XPC HEA CE single 1.092 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
XPC OXT C O 123.000 3.000
XPC OXT C CA 118.500 3.000
XPC O C CA 118.500 3.000
XPC C CA HA 108.810 3.000
XPC C CA CB 109.470 3.000
XPC C CA CE 109.470 3.000
XPC HA CA CB 108.340 3.000
XPC HA CA CE 108.340 3.000
XPC CB CA CE 111.000 3.000
XPC CA CB HB 108.340 3.000
XPC CA CB N 109.470 3.000
XPC CA CB CG 111.000 3.000
XPC HB CB N 109.470 3.000
XPC HB CB CG 108.340 3.000
XPC N CB CG 109.470 3.000
XPC CB N HNA 120.000 3.000
XPC CB N HN 120.000 3.000
XPC HNA N HN 120.000 3.000
XPC CA CE HE 109.470 3.000
XPC CA CE HEA 109.470 3.000
XPC CA CE ND 110.000 3.000
XPC HE CE HEA 107.900 3.000
XPC HE CE ND 109.470 3.000
XPC HEA CE ND 109.470 3.000
XPC CE ND HND 118.500 3.000
XPC CE ND CG 120.000 3.000
XPC HND ND CG 118.500 3.000
XPC ND CG HGA 109.470 3.000
XPC ND CG HG 109.470 3.000
XPC ND CG CB 110.000 3.000
XPC HGA CG HG 107.900 3.000
XPC HGA CG CB 109.470 3.000
XPC HG CG CB 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
XPC var_1 OXT C CA CE 61.413 20.000 3
XPC var_2 C CA CB N 90.000 20.000 3
XPC var_3 CA CB CG ND 0.000 20.000 3
XPC var_4 CA CB N HN 177.103 20.000 1
XPC var_5 C CA CE ND 150.000 20.000 3
XPC var_6 CA CE ND CG -30.000 20.000 3
XPC var_7 CE ND CG CB 30.000 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
XPC chir_01 CB N CG CA negativ
XPC chir_02 CA CB CE C 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
XPC plan-1 N 0.020
XPC plan-1 CB 0.020
XPC plan-1 HN 0.020
XPC plan-1 HNA 0.020
XPC plan-2 ND 0.020
XPC plan-2 CG 0.020
XPC plan-2 CE 0.020
XPC plan-2 HND 0.020
XPC plan-3 C 0.020
XPC plan-3 CA 0.020
XPC plan-3 O 0.020
XPC plan-3 OXT 0.020
# ------------------------------------------------------
|
