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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
CTH CTH '4-CHLOROTHREONINE ' peptide 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTH
#
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
CTH N N NH2 0.000 0.000 0.000 0.000
CTH HN1 H H 0.000 0.587 -0.545 0.620
CTH HN2 H H 0.000 0.333 0.223 -0.931
CTH CA C CH1 0.000 -1.321 0.463 0.446
CTH HA H H 0.000 -1.327 1.560 0.496
CTH CB C CH1 0.000 -2.386 -0.008 -0.545
CTH HB H H 0.000 -3.374 0.338 -0.211
CTH OG1 O OH1 0.000 -2.378 -1.434 -0.611
CTH HG1 H H 0.000 -1.509 -1.738 -0.905
CTH CG2 C CH2 0.000 -2.085 0.569 -1.929
CTH HG23 H H 0.000 -1.103 0.225 -2.259
CTH HG22 H H 0.000 -2.090 1.659 -1.877
CTH CL2 CL CL 0.000 -3.341 0.016 -3.098
CTH C C C 0.000 -1.617 -0.105 1.810
CTH O O OC -0.500 -1.140 -1.213 2.144
CTH OXT O OC -0.500 -2.340 0.531 2.608
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
CTH N n/a CA START
CTH HN1 N . .
CTH HN2 N . .
CTH CA N C .
CTH HA CA . .
CTH CB CA CG2 .
CTH HB CB . .
CTH OG1 CB HG1 .
CTH HG1 OG1 . .
CTH CG2 CB CL2 .
CTH HG23 CG2 . .
CTH HG22 CG2 . .
CTH CL2 CG2 . .
CTH C CA . END
CTH O C . .
CTH 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
CTH CA N single 1.450 0.020
CTH C CA single 1.500 0.020
CTH CB CA single 1.524 0.020
CTH HA CA single 1.099 0.020
CTH O C deloc 1.250 0.020
CTH OXT C deloc 1.250 0.020
CTH CG2 CB single 1.524 0.020
CTH OG1 CB single 1.432 0.020
CTH HB CB single 1.099 0.020
CTH CL2 CG2 single 1.790 0.020
CTH HG22 CG2 single 1.092 0.020
CTH HG23 CG2 single 1.092 0.020
CTH HG1 OG1 single 0.967 0.020
CTH HN1 N single 1.010 0.020
CTH 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
CTH HN1 N HN2 120.000 3.000
CTH HN1 N CA 120.000 3.000
CTH HN2 N CA 120.000 3.000
CTH N CA HA 109.470 3.000
CTH N CA CB 109.470 3.000
CTH N CA C 109.470 3.000
CTH HA CA CB 108.340 3.000
CTH HA CA C 108.810 3.000
CTH CB CA C 109.470 3.000
CTH CA CB HB 108.340 3.000
CTH CA CB OG1 109.470 3.000
CTH CA CB CG2 111.000 3.000
CTH HB CB OG1 109.470 3.000
CTH HB CB CG2 108.340 3.000
CTH OG1 CB CG2 109.470 3.000
CTH CB OG1 HG1 109.470 3.000
CTH CB CG2 HG23 109.470 3.000
CTH CB CG2 HG22 109.470 3.000
CTH CB CG2 CL2 109.500 3.000
CTH HG23 CG2 HG22 107.900 3.000
CTH HG23 CG2 CL2 109.500 3.000
CTH HG22 CG2 CL2 109.500 3.000
CTH CA C O 118.500 3.000
CTH CA C OXT 118.500 3.000
CTH 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
CTH var_1 HN2 N CA C 175.000 20.000 1
CTH var_2 N CA CB CG2 -60.039 20.000 3
CTH var_3 CA CB OG1 HG1 -60.018 20.000 1
CTH var_4 CA CB CG2 CL2 -179.960 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
CTH chir_01 CA N C CB positiv
CTH chir_02 CB CA CG2 OG1 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
CTH plan-1 N 0.020
CTH plan-1 CA 0.020
CTH plan-1 HN1 0.020
CTH plan-1 HN2 0.020
CTH plan-2 C 0.020
CTH plan-2 CA 0.020
CTH plan-2 O 0.020
CTH plan-2 OXT 0.020
# ------------------------------------------------------
|
