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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
KST KST 'N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE ' peptide 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KST
#
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
KST N N NH2 0.000 0.000 0.000 0.000
KST HN10 H H 0.000 0.902 -0.108 -0.449
KST HN20 H H 0.000 -0.615 0.749 -0.295
KST CA C CH1 0.000 -0.412 -0.921 1.069
KST HA H H 0.000 -0.508 -0.367 2.013
KST C1 C CH2 0.000 -1.758 -1.552 0.707
KST H11 H H 0.000 -2.020 -2.302 1.456
KST H12 H H 0.000 -1.684 -2.028 -0.273
KST C2 C CH2 0.000 -2.836 -0.467 0.670
KST H21 H H 0.000 -2.572 0.283 -0.078
KST H22 H H 0.000 -2.907 0.008 1.651
KST C3 C CH2 0.000 -4.182 -1.098 0.309
KST H31 H H 0.000 -4.444 -1.849 1.058
KST H32 H H 0.000 -4.109 -1.574 -0.671
KST C4 C CH2 0.000 -5.261 -0.014 0.272
KST H41 H H 0.000 -4.997 0.736 -0.477
KST H42 H H 0.000 -5.331 0.462 1.252
KST N1 N NH1 0.000 -6.550 -0.617 -0.073
KST HN1 H H 0.000 -6.613 -1.611 -0.243
KST C5 C CR5 0.000 -7.700 0.187 -0.168
KST C6 C CR15 0.000 -7.675 1.512 0.046
KST H6 H H 0.000 -6.787 2.074 0.306
KST S S S2 0.000 -9.228 2.192 -0.147
KST C7 C CR15 0.000 -8.940 -0.328 -0.484
KST H7 H H 0.000 -9.117 -1.379 -0.677
KST C8 C CR5 0.000 -9.923 0.623 -0.529
KST C9 C C 0.000 -11.331 0.371 -0.841
KST O2 O OC -0.500 -11.717 -0.790 -1.099
KST O1 O OC -0.500 -12.148 1.318 -0.844
KST C C C 0.000 0.625 -2.004 1.225
KST OXT O OC -0.500 0.685 -2.663 2.286
KST O O OC -0.500 1.425 -2.243 0.294
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
KST N n/a CA START
KST HN10 N . .
KST HN20 N . .
KST CA N C .
KST HA CA . .
KST C1 CA C2 .
KST H11 C1 . .
KST H12 C1 . .
KST C2 C1 C3 .
KST H21 C2 . .
KST H22 C2 . .
KST C3 C2 C4 .
KST H31 C3 . .
KST H32 C3 . .
KST C4 C3 N1 .
KST H41 C4 . .
KST H42 C4 . .
KST N1 C4 C5 .
KST HN1 N1 . .
KST C5 N1 C7 .
KST C6 C5 S .
KST H6 C6 . .
KST S C6 . .
KST C7 C5 C8 .
KST H7 C7 . .
KST C8 C7 C9 .
KST C9 C8 O1 .
KST O2 C9 . .
KST O1 C9 . .
KST C CA . END
KST OXT C . .
KST O C . .
KST C8 S . 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
KST O2 C9 deloc 1.250 0.020
KST C9 C8 single 1.490 0.020
KST O1 C9 deloc 1.250 0.020
KST C8 S single 1.745 0.020
KST C8 C7 double 1.387 0.020
KST S C6 single 1.745 0.020
KST C6 C5 double 1.387 0.020
KST H6 C6 single 1.083 0.020
KST C7 C5 single 1.387 0.020
KST H7 C7 single 1.083 0.020
KST C5 N1 single 1.350 0.020
KST N1 C4 single 1.450 0.020
KST C4 C3 single 1.524 0.020
KST H41 C4 single 1.092 0.020
KST H42 C4 single 1.092 0.020
KST C3 C2 single 1.524 0.020
KST H31 C3 single 1.092 0.020
KST H32 C3 single 1.092 0.020
KST C2 C1 single 1.524 0.020
KST H21 C2 single 1.092 0.020
KST H22 C2 single 1.092 0.020
KST C1 CA single 1.524 0.020
KST H11 C1 single 1.092 0.020
KST H12 C1 single 1.092 0.020
KST C CA single 1.500 0.020
KST CA N single 1.450 0.020
KST HA CA single 1.099 0.020
KST O C deloc 1.250 0.020
KST OXT C deloc 1.250 0.020
KST HN1 N1 single 1.010 0.020
KST HN10 N single 1.010 0.020
KST HN20 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
KST HN10 N HN20 120.000 3.000
KST HN10 N CA 120.000 3.000
KST HN20 N CA 120.000 3.000
KST N CA HA 109.470 3.000
KST N CA C1 109.470 3.000
KST N CA C 109.470 3.000
KST HA CA C1 108.340 3.000
KST HA CA C 108.810 3.000
KST C1 CA C 109.470 3.000
KST CA C1 H11 109.470 3.000
KST CA C1 H12 109.470 3.000
KST CA C1 C2 111.000 3.000
KST H11 C1 H12 107.900 3.000
KST H11 C1 C2 109.470 3.000
KST H12 C1 C2 109.470 3.000
KST C1 C2 H21 109.470 3.000
KST C1 C2 H22 109.470 3.000
KST C1 C2 C3 111.000 3.000
KST H21 C2 H22 107.900 3.000
KST H21 C2 C3 109.470 3.000
KST H22 C2 C3 109.470 3.000
KST C2 C3 H31 109.470 3.000
KST C2 C3 H32 109.470 3.000
KST C2 C3 C4 111.000 3.000
KST H31 C3 H32 107.900 3.000
KST H31 C3 C4 109.470 3.000
KST H32 C3 C4 109.470 3.000
KST C3 C4 H41 109.470 3.000
KST C3 C4 H42 109.470 3.000
KST C3 C4 N1 112.000 3.000
KST H41 C4 H42 107.900 3.000
KST H41 C4 N1 109.470 3.000
KST H42 C4 N1 109.470 3.000
KST C4 N1 HN1 118.500 3.000
KST C4 N1 C5 120.000 3.000
KST HN1 N1 C5 120.000 3.000
KST N1 C5 C6 126.000 3.000
KST N1 C5 C7 126.000 3.000
KST C6 C5 C7 108.000 3.000
KST C5 C6 H6 126.000 3.000
KST C5 C6 S 108.000 3.000
KST H6 C6 S 108.000 3.000
KST C6 S C8 91.648 3.000
KST C5 C7 H7 126.000 3.000
KST C5 C7 C8 108.000 3.000
KST H7 C7 C8 126.000 3.000
KST C7 C8 C9 126.000 3.000
KST C7 C8 S 108.000 3.000
KST C9 C8 S 108.000 3.000
KST C8 C9 O2 120.000 3.000
KST C8 C9 O1 120.000 3.000
KST O2 C9 O1 123.000 3.000
KST CA C OXT 118.500 3.000
KST CA C O 118.500 3.000
KST OXT C O 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
KST var_1 HN20 N CA C 175.000 20.000 1
KST var_2 N CA C1 C2 -65.034 20.000 3
KST var_3 CA C1 C2 C3 180.000 20.000 3
KST var_4 C1 C2 C3 C4 180.000 20.000 3
KST var_5 C2 C3 C4 N1 -179.967 20.000 3
KST var_6 C3 C4 N1 C5 -179.998 20.000 3
KST var_7 C4 N1 C5 C7 -179.730 20.000 1
KST CONST_1 N1 C5 C6 S 180.000 0.000 0
KST CONST_2 C5 C6 S C8 0.000 0.000 0
KST CONST_3 N1 C5 C7 C8 180.000 0.000 0
KST CONST_4 C5 C7 C8 C9 180.000 0.000 0
KST CONST_5 C7 C8 S C6 0.000 0.000 0
KST var_8 C7 C8 C9 O1 179.438 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
KST chir_01 CA C1 N 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
KST plan-1 C9 0.020
KST plan-1 O2 0.020
KST plan-1 O1 0.020
KST plan-1 C8 0.020
KST plan-2 C8 0.020
KST plan-2 C9 0.020
KST plan-2 S 0.020
KST plan-2 C7 0.020
KST plan-2 C6 0.020
KST plan-2 C5 0.020
KST plan-2 H6 0.020
KST plan-2 H7 0.020
KST plan-2 N1 0.020
KST plan-2 HN1 0.020
KST plan-3 N1 0.020
KST plan-3 C5 0.020
KST plan-3 C4 0.020
KST plan-3 HN1 0.020
KST plan-4 N 0.020
KST plan-4 CA 0.020
KST plan-4 HN10 0.020
KST plan-4 HN20 0.020
KST plan-5 C 0.020
KST plan-5 CA 0.020
KST plan-5 OXT 0.020
KST plan-5 O 0.020
# ------------------------------------------------------
|
