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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
HS8 HS8 '3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L' peptide 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS8
#
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
HS8 N N NH2 0.000 0.000 0.000 0.000
HS8 HN1 H H 0.000 0.887 0.474 -0.122
HS8 HN2 H H 0.000 -0.803 0.525 0.326
HS8 CA C CH1 0.000 -0.122 -1.434 -0.293
HS8 HA H H 0.000 -0.346 -1.980 0.634
HS8 CB C CH2 0.000 -1.252 -1.654 -1.301
HS8 HB2 H H 0.000 -1.285 -2.707 -1.586
HS8 HB3 H H 0.000 -1.072 -1.043 -2.187
HS8 CG C CR5 0.000 -2.566 -1.261 -0.675
HS8 CD2 C CR15 0.000 -3.082 -0.017 -0.632
HS8 HD2 H H 0.000 -2.634 0.882 -1.036
HS8 NE2 N NR5 0.000 -4.282 -0.109 0.019
HS8 CE1 C CR15 0.000 -4.454 -1.405 0.360
HS8 HE1 H H 0.000 -5.306 -1.810 0.893
HS8 ND1 N NR15 1.000 -3.424 -2.087 -0.059
HS8 HND1 H H 0.000 -3.289 -3.111 0.066
HS8 S S ST 0.000 -5.326 1.137 0.336
HS8 O3 O OS 0.000 -5.054 2.143 -0.630
HS8 O1 O OS 0.000 -6.609 0.552 0.508
HS8 O2 O OH1 0.000 -4.936 1.719 1.687
HS8 HO2 H H 0.000 -5.439 2.452 2.023
HS8 C C C 0.000 1.173 -1.941 -0.873
HS8 O O OC -0.500 1.989 -1.138 -1.378
HS8 OXT O OC -0.500 1.433 -3.165 -0.851
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
HS8 N n/a CA START
HS8 HN1 N . .
HS8 HN2 N . .
HS8 CA N C .
HS8 HA CA . .
HS8 CB CA CG .
HS8 HB2 CB . .
HS8 HB3 CB . .
HS8 CG CB CD2 .
HS8 CD2 CG NE2 .
HS8 HD2 CD2 . .
HS8 NE2 CD2 S .
HS8 CE1 NE2 ND1 .
HS8 HE1 CE1 . .
HS8 ND1 CE1 HND1 .
HS8 HND1 ND1 . .
HS8 S NE2 O2 .
HS8 O3 S . .
HS8 O1 S . .
HS8 O2 S HO2 .
HS8 HO2 O2 . .
HS8 C CA . END
HS8 O C . .
HS8 OXT C . .
HS8 CG ND1 . 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
HS8 CA N single 1.450 0.020
HS8 CB CA single 1.524 0.020
HS8 HA CA single 1.099 0.020
HS8 CG CB single 1.510 0.020
HS8 HB2 CB single 1.092 0.020
HS8 HB3 CB single 1.092 0.020
HS8 CD2 CG double 1.387 0.020
HS8 CG ND1 single 1.340 0.020
HS8 ND1 CE1 double 1.350 0.020
HS8 CE1 NE2 single 1.337 0.020
HS8 S NE2 single 1.600 0.020
HS8 NE2 CD2 single 1.337 0.020
HS8 HD2 CD2 single 1.083 0.020
HS8 C CA single 1.500 0.020
HS8 OXT C deloc 1.250 0.020
HS8 O C deloc 1.250 0.020
HS8 O3 S double 1.436 0.020
HS8 O2 S single 1.635 0.020
HS8 O1 S double 1.436 0.020
HS8 HO2 O2 single 0.967 0.020
HS8 HE1 CE1 single 1.083 0.020
HS8 HN1 N single 1.010 0.020
HS8 HN2 N single 1.010 0.020
HS8 HND1 ND1 single 1.040 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
HS8 HN1 N HN2 120.000 3.000
HS8 HN1 N CA 120.000 3.000
HS8 HN2 N CA 120.000 3.000
HS8 N CA HA 109.470 3.000
HS8 N CA CB 109.470 3.000
HS8 N CA C 109.470 3.000
HS8 HA CA CB 108.340 3.000
HS8 HA CA C 108.810 3.000
HS8 CB CA C 109.470 3.000
HS8 CA CB HB2 109.470 3.000
HS8 CA CB HB3 109.470 3.000
HS8 CA CB CG 109.470 3.000
HS8 HB2 CB HB3 107.900 3.000
HS8 HB2 CB CG 109.470 3.000
HS8 HB3 CB CG 109.470 3.000
HS8 CB CG CD2 126.000 3.000
HS8 CB CG ND1 126.000 3.000
HS8 CD2 CG ND1 108.000 3.000
HS8 CG CD2 HD2 126.000 3.000
HS8 CG CD2 NE2 108.000 3.000
HS8 HD2 CD2 NE2 126.000 3.000
HS8 CD2 NE2 CE1 108.000 3.000
HS8 CD2 NE2 S 108.000 3.000
HS8 CE1 NE2 S 108.000 3.000
HS8 NE2 CE1 HE1 126.000 3.000
HS8 NE2 CE1 ND1 108.000 3.000
HS8 HE1 CE1 ND1 126.000 3.000
HS8 CE1 ND1 HND1 126.000 3.000
HS8 CE1 ND1 CG 108.000 3.000
HS8 HND1 ND1 CG 126.000 3.000
HS8 NE2 S O3 109.500 3.000
HS8 NE2 S O1 109.500 3.000
HS8 NE2 S O2 109.500 3.000
HS8 O3 S O1 109.500 3.000
HS8 O3 S O2 109.500 3.000
HS8 O1 S O2 109.500 3.000
HS8 S O2 HO2 120.000 3.000
HS8 CA C O 118.500 3.000
HS8 CA C OXT 118.500 3.000
HS8 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
HS8 var_1 HN2 N CA C 175.000 20.000 1
HS8 var_2 N CA CB CG -64.958 20.000 3
HS8 var_3 CA CB CG CD2 84.980 20.000 2
HS8 CONST_1 CB CG ND1 CE1 180.000 0.000 0
HS8 CONST_2 CB CG CD2 NE2 180.000 0.000 0
HS8 CONST_3 CG CD2 NE2 S 180.000 0.000 0
HS8 CONST_4 CD2 NE2 CE1 ND1 0.000 0.000 0
HS8 CONST_5 NE2 CE1 ND1 CG 0.000 0.000 0
HS8 var_4 CD2 NE2 S O2 -89.750 20.000 1
HS8 var_5 NE2 S O2 HO2 179.988 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
HS8 chir_01 CA N CB C negativ
HS8 chir_02 S NE2 O3 O1 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
HS8 plan-1 N 0.020
HS8 plan-1 CA 0.020
HS8 plan-1 HN1 0.020
HS8 plan-1 HN2 0.020
HS8 plan-2 CG 0.020
HS8 plan-2 CB 0.020
HS8 plan-2 ND1 0.020
HS8 plan-2 CD2 0.020
HS8 plan-2 CE1 0.020
HS8 plan-2 NE2 0.020
HS8 plan-2 HND1 0.020
HS8 plan-2 HE1 0.020
HS8 plan-2 S 0.020
HS8 plan-2 HD2 0.020
HS8 plan-3 C 0.020
HS8 plan-3 CA 0.020
HS8 plan-3 O 0.020
HS8 plan-3 OXT 0.020
# ------------------------------------------------------
|
