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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
KCQ KCQ '(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRR' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KCQ
#
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
KCQ O O O 0.000 0.000 0.000 0.000
KCQ C C C 0.000 -0.693 0.534 0.833
KCQ CMK C CH3 0.000 -0.144 1.677 1.647
KCQ HMK3 H H 0.000 0.704 1.350 2.192
KCQ HMK2 H H 0.000 0.136 2.470 1.002
KCQ HMK1 H H 0.000 -0.886 2.019 2.322
KCQ CA C CH1 0.000 -2.105 0.059 1.057
KCQ HA H H 0.000 -2.326 0.062 2.133
KCQ N N NH2 0.000 -2.250 -1.306 0.532
KCQ HN2 H H 0.000 -2.518 -2.065 1.148
KCQ HN1 H H 0.000 -2.085 -1.497 -0.449
KCQ CB C CH2 0.000 -3.079 0.990 0.333
KCQ HB1 H H 0.000 -2.917 0.920 -0.744
KCQ HB2 H H 0.000 -2.908 2.019 0.659
KCQ CG C CH1 0.000 -4.516 0.581 0.664
KCQ HG H H 0.000 -4.676 0.581 1.751
KCQ CD2 C C 0.000 -4.825 -0.780 0.081
KCQ OAD O O 0.000 -4.463 -1.836 0.554
KCQ CD1 C CH2 0.000 -5.517 1.529 -0.033
KCQ HD11 H H 0.000 -5.087 2.504 -0.274
KCQ HD12 H H 0.000 -6.439 1.670 0.535
KCQ CAE C CH2 0.000 -5.825 0.763 -1.338
KCQ HAE1 H H 0.000 -5.173 1.085 -2.153
KCQ HAE2 H H 0.000 -6.868 0.887 -1.637
KCQ NAH N NH1 0.000 -5.566 -0.649 -1.033
KCQ HAH H H 0.000 -5.901 -1.423 -1.588
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
KCQ O n/a C START
KCQ C O CA .
KCQ CMK C HMK1 .
KCQ HMK3 CMK . .
KCQ HMK2 CMK . .
KCQ HMK1 CMK . .
KCQ CA C CB .
KCQ HA CA . .
KCQ N CA HN1 .
KCQ HN2 N . .
KCQ HN1 N . .
KCQ CB CA CG .
KCQ HB1 CB . .
KCQ HB2 CB . .
KCQ CG CB CD1 .
KCQ HG CG . .
KCQ CD2 CG OAD .
KCQ OAD CD2 . .
KCQ CD1 CG CAE .
KCQ HD11 CD1 . .
KCQ HD12 CD1 . .
KCQ CAE CD1 NAH .
KCQ HAE1 CAE . .
KCQ HAE2 CAE . .
KCQ NAH CAE HAH .
KCQ HAH NAH . END
KCQ CD2 NAH . 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
KCQ OAD CD2 double 1.220 0.020
KCQ CD2 CG single 1.500 0.020
KCQ CD2 NAH single 1.330 0.020
KCQ HAH NAH single 1.010 0.020
KCQ NAH CAE single 1.450 0.020
KCQ HAE1 CAE single 1.092 0.020
KCQ HAE2 CAE single 1.092 0.020
KCQ CAE CD1 single 1.524 0.020
KCQ CD1 CG single 1.524 0.020
KCQ HD11 CD1 single 1.092 0.020
KCQ HD12 CD1 single 1.092 0.020
KCQ CG CB single 1.524 0.020
KCQ HG CG single 1.099 0.020
KCQ CB CA single 1.524 0.020
KCQ HB1 CB single 1.092 0.020
KCQ HB2 CB single 1.092 0.020
KCQ N CA single 1.450 0.020
KCQ HA CA single 1.099 0.020
KCQ CA C single 1.500 0.020
KCQ HN1 N single 1.010 0.020
KCQ HN2 N single 1.010 0.020
KCQ C O double 1.220 0.020
KCQ CMK C single 1.500 0.020
KCQ HMK1 CMK single 1.059 0.020
KCQ HMK2 CMK single 1.059 0.020
KCQ HMK3 CMK single 1.059 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
KCQ O C CMK 123.000 3.000
KCQ O C CA 120.500 3.000
KCQ CMK C CA 120.000 3.000
KCQ C CMK HMK3 109.470 3.000
KCQ C CMK HMK2 109.470 3.000
KCQ C CMK HMK1 109.470 3.000
KCQ HMK3 CMK HMK2 109.470 3.000
KCQ HMK3 CMK HMK1 109.470 3.000
KCQ HMK2 CMK HMK1 109.470 3.000
KCQ C CA HA 108.810 3.000
KCQ C CA N 109.470 3.000
KCQ C CA CB 109.470 3.000
KCQ HA CA N 109.470 3.000
KCQ HA CA CB 108.340 3.000
KCQ N CA CB 109.470 3.000
KCQ CA N HN2 120.000 3.000
KCQ CA N HN1 120.000 3.000
KCQ HN2 N HN1 120.000 3.000
KCQ CA CB HB1 109.470 3.000
KCQ CA CB HB2 109.470 3.000
KCQ CA CB CG 111.000 3.000
KCQ HB1 CB HB2 107.900 3.000
KCQ HB1 CB CG 109.470 3.000
KCQ HB2 CB CG 109.470 3.000
KCQ CB CG HG 108.340 3.000
KCQ CB CG CD2 109.470 3.000
KCQ CB CG CD1 109.470 3.000
KCQ HG CG CD2 108.810 3.000
KCQ HG CG CD1 108.340 3.000
KCQ CD2 CG CD1 109.470 3.000
KCQ CG CD2 OAD 120.500 3.000
KCQ CG CD2 NAH 116.500 3.000
KCQ OAD CD2 NAH 123.000 3.000
KCQ CG CD1 HD11 109.470 3.000
KCQ CG CD1 HD12 109.470 3.000
KCQ CG CD1 CAE 111.000 3.000
KCQ HD11 CD1 HD12 107.900 3.000
KCQ HD11 CD1 CAE 109.470 3.000
KCQ HD12 CD1 CAE 109.470 3.000
KCQ CD1 CAE HAE1 109.470 3.000
KCQ CD1 CAE HAE2 109.470 3.000
KCQ CD1 CAE NAH 112.000 3.000
KCQ HAE1 CAE HAE2 107.900 3.000
KCQ HAE1 CAE NAH 109.470 3.000
KCQ HAE2 CAE NAH 109.470 3.000
KCQ CAE NAH HAH 118.500 3.000
KCQ CAE NAH CD2 121.500 3.000
KCQ HAH NAH CD2 120.000 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
KCQ var_1 O C CMK HMK1 179.998 20.000 1
KCQ var_2 O C CA CB -99.971 20.000 3
KCQ var_3 C CA N HN1 -60.084 20.000 1
KCQ var_4 C CA CB CG -174.966 20.000 3
KCQ var_5 CA CB CG CD1 178.767 20.000 3
KCQ var_6 CB CG CD2 OAD 90.000 20.000 3
KCQ CONST_1 CG CD2 NAH CAE 0.000 0.000 0
KCQ var_7 CB CG CD1 CAE 90.000 20.000 3
KCQ var_8 CG CD1 CAE NAH 30.000 20.000 3
KCQ var_9 CD1 CAE NAH CD2 -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
KCQ chir_01 CG CD2 CD1 CB positiv
KCQ chir_02 CA CB N C 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
KCQ plan-1 CD2 0.020
KCQ plan-1 OAD 0.020
KCQ plan-1 NAH 0.020
KCQ plan-1 CG 0.020
KCQ plan-1 HAH 0.020
KCQ plan-2 NAH 0.020
KCQ plan-2 CD2 0.020
KCQ plan-2 CAE 0.020
KCQ plan-2 HAH 0.020
KCQ plan-3 N 0.020
KCQ plan-3 CA 0.020
KCQ plan-3 HN1 0.020
KCQ plan-3 HN2 0.020
KCQ plan-4 C 0.020
KCQ plan-4 CA 0.020
KCQ plan-4 O 0.020
KCQ plan-4 CMK 0.020
# ------------------------------------------------------
|
