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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
HGS HGS 'D-gamma-glutamyl-L-cysteinyl-beta-al' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGS
#
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
HGS OE1 O O 0.000 0.000 0.000 0.000
HGS CD1 C C 0.000 -1.137 0.162 0.391
HGS CG1 C CH2 0.000 -1.389 0.822 1.721
HGS HG1 H H 0.000 -1.934 0.133 2.371
HGS HG1A H H 0.000 -1.983 1.726 1.571
HGS CB1 C CH2 0.000 -0.054 1.189 2.371
HGS HB1 H H 0.000 0.489 1.876 1.719
HGS HB1A H H 0.000 0.539 0.284 2.518
HGS CA1 C CH1 0.000 -0.311 1.859 3.722
HGS HA1 H H 0.000 -0.981 2.719 3.583
HGS N1 N NH2 0.000 -0.936 0.894 4.637
HGS HN1A H H 0.000 -1.850 1.081 5.031
HGS HN1 H H 0.000 -0.456 0.035 4.880
HGS C1 C C 0.000 0.996 2.330 4.305
HGS O12 O OC -0.500 1.512 3.397 3.904
HGS O11 O OC -0.500 1.569 1.652 5.187
HGS N2 N NH1 0.000 -2.174 -0.250 -0.366
HGS HN2 H H 0.000 -3.120 -0.115 -0.041
HGS CA2 C CH1 0.000 -1.928 -0.892 -1.659
HGS HA2 H H 0.000 -1.046 -0.437 -2.132
HGS CB2 C CH2 0.000 -1.679 -2.386 -1.448
HGS HB2 H H 0.000 -1.497 -2.864 -2.413
HGS HB2A H H 0.000 -2.556 -2.838 -0.980
HGS SG2 S SH1 0.000 -0.234 -2.613 -0.376
HGS HSG2 H H 0.000 -0.268 -3.943 -0.377
HGS C2 C C 0.000 -3.129 -0.703 -2.550
HGS O2 O O 0.000 -4.095 -0.092 -2.144
HGS N3 N NH1 0.000 -3.129 -1.213 -3.797
HGS HN3 H H 0.000 -2.325 -1.722 -4.135
HGS CA3 C CH2 0.000 -4.297 -1.029 -4.664
HGS HA3 H H 0.000 -4.474 0.038 -4.813
HGS HA3A H H 0.000 -5.173 -1.480 -4.193
HGS CA4 C CH2 0.000 -4.041 -1.700 -6.015
HGS HA4 H H 0.000 -3.862 -2.766 -5.863
HGS HA4A H H 0.000 -3.164 -1.249 -6.483
HGS C4 C C 0.000 -5.241 -1.512 -6.905
HGS O41 O OC -0.500 -5.241 -1.984 -8.064
HGS O42 O OC -0.500 -6.237 -0.882 -6.486
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
HGS OE1 n/a CD1 START
HGS CD1 OE1 N2 .
HGS CG1 CD1 CB1 .
HGS HG1 CG1 . .
HGS HG1A CG1 . .
HGS CB1 CG1 CA1 .
HGS HB1 CB1 . .
HGS HB1A CB1 . .
HGS CA1 CB1 C1 .
HGS HA1 CA1 . .
HGS N1 CA1 HN1 .
HGS HN1A N1 . .
HGS HN1 N1 . .
HGS C1 CA1 O11 .
HGS O12 C1 . .
HGS O11 C1 . .
HGS N2 CD1 CA2 .
HGS HN2 N2 . .
HGS CA2 N2 C2 .
HGS HA2 CA2 . .
HGS CB2 CA2 SG2 .
HGS HB2 CB2 . .
HGS HB2A CB2 . .
HGS SG2 CB2 HSG2 .
HGS HSG2 SG2 . .
HGS C2 CA2 N3 .
HGS O2 C2 . .
HGS N3 C2 CA3 .
HGS HN3 N3 . .
HGS CA3 N3 CA4 .
HGS HA3 CA3 . .
HGS HA3A CA3 . .
HGS CA4 CA3 C4 .
HGS HA4 CA4 . .
HGS HA4A CA4 . .
HGS C4 CA4 O42 .
HGS O41 C4 . .
HGS O42 C4 . END
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
HGS O11 C1 deloc 1.250 0.020
HGS O12 C1 deloc 1.250 0.020
HGS C1 CA1 single 1.500 0.020
HGS N1 CA1 single 1.450 0.020
HGS HN1 N1 single 1.010 0.020
HGS HN1A N1 single 1.010 0.020
HGS O2 C2 double 1.220 0.020
HGS N3 C2 single 1.330 0.020
HGS C2 CA2 single 1.500 0.020
HGS CA2 N2 single 1.450 0.020
HGS N2 CD1 single 1.330 0.020
HGS HN2 N2 single 1.010 0.020
HGS CA3 N3 single 1.450 0.020
HGS HN3 N3 single 1.010 0.020
HGS O41 C4 deloc 1.250 0.020
HGS O42 C4 deloc 1.250 0.020
HGS C4 CA4 single 1.510 0.020
HGS CA1 CB1 single 1.524 0.020
HGS HA1 CA1 single 1.099 0.020
HGS CB2 CA2 single 1.524 0.020
HGS HA2 CA2 single 1.099 0.020
HGS CA4 CA3 single 1.524 0.020
HGS HA3 CA3 single 1.092 0.020
HGS HA3A CA3 single 1.092 0.020
HGS HA4 CA4 single 1.092 0.020
HGS HA4A CA4 single 1.092 0.020
HGS CB1 CG1 single 1.524 0.020
HGS HB1 CB1 single 1.092 0.020
HGS HB1A CB1 single 1.092 0.020
HGS SG2 CB2 single 1.810 0.020
HGS HB2 CB2 single 1.092 0.020
HGS HB2A CB2 single 1.092 0.020
HGS CD1 OE1 double 1.220 0.020
HGS CG1 CD1 single 1.510 0.020
HGS HG1 CG1 single 1.092 0.020
HGS HG1A CG1 single 1.092 0.020
HGS HSG2 SG2 single 1.330 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
HGS OE1 CD1 CG1 120.500 3.000
HGS OE1 CD1 N2 123.000 3.000
HGS CG1 CD1 N2 116.500 3.000
HGS CD1 CG1 HG1 109.470 3.000
HGS CD1 CG1 HG1A 109.470 3.000
HGS CD1 CG1 CB1 109.470 3.000
HGS HG1 CG1 HG1A 107.900 3.000
HGS HG1 CG1 CB1 109.470 3.000
HGS HG1A CG1 CB1 109.470 3.000
HGS CG1 CB1 HB1 109.470 3.000
HGS CG1 CB1 HB1A 109.470 3.000
HGS CG1 CB1 CA1 111.000 3.000
HGS HB1 CB1 HB1A 107.900 3.000
HGS HB1 CB1 CA1 109.470 3.000
HGS HB1A CB1 CA1 109.470 3.000
HGS CB1 CA1 HA1 108.340 3.000
HGS CB1 CA1 N1 109.470 3.000
HGS CB1 CA1 C1 109.470 3.000
HGS HA1 CA1 N1 109.470 3.000
HGS HA1 CA1 C1 108.810 3.000
HGS N1 CA1 C1 109.470 3.000
HGS CA1 N1 HN1A 120.000 3.000
HGS CA1 N1 HN1 120.000 3.000
HGS HN1A N1 HN1 120.000 3.000
HGS CA1 C1 O12 118.500 3.000
HGS CA1 C1 O11 118.500 3.000
HGS O12 C1 O11 123.000 3.000
HGS CD1 N2 HN2 120.000 3.000
HGS CD1 N2 CA2 121.500 3.000
HGS HN2 N2 CA2 118.500 3.000
HGS N2 CA2 HA2 108.550 3.000
HGS N2 CA2 CB2 110.000 3.000
HGS N2 CA2 C2 111.600 3.000
HGS HA2 CA2 CB2 108.340 3.000
HGS HA2 CA2 C2 108.810 3.000
HGS CB2 CA2 C2 109.470 3.000
HGS CA2 CB2 HB2 109.470 3.000
HGS CA2 CB2 HB2A 109.470 3.000
HGS CA2 CB2 SG2 112.500 3.000
HGS HB2 CB2 HB2A 107.900 3.000
HGS HB2 CB2 SG2 109.470 3.000
HGS HB2A CB2 SG2 109.470 3.000
HGS CB2 SG2 HSG2 96.000 3.000
HGS CA2 C2 O2 120.500 3.000
HGS CA2 C2 N3 116.500 3.000
HGS O2 C2 N3 123.000 3.000
HGS C2 N3 HN3 120.000 3.000
HGS C2 N3 CA3 121.500 3.000
HGS HN3 N3 CA3 118.500 3.000
HGS N3 CA3 HA3 109.470 3.000
HGS N3 CA3 HA3A 109.470 3.000
HGS N3 CA3 CA4 112.000 3.000
HGS HA3 CA3 HA3A 107.900 3.000
HGS HA3 CA3 CA4 109.470 3.000
HGS HA3A CA3 CA4 109.470 3.000
HGS CA3 CA4 HA4 109.470 3.000
HGS CA3 CA4 HA4A 109.470 3.000
HGS CA3 CA4 C4 109.470 3.000
HGS HA4 CA4 HA4A 107.900 3.000
HGS HA4 CA4 C4 109.470 3.000
HGS HA4A CA4 C4 109.470 3.000
HGS CA4 C4 O41 118.500 3.000
HGS CA4 C4 O42 118.500 3.000
HGS O41 C4 O42 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
HGS var_1 OE1 CD1 CG1 CB1 0.042 20.000 3
HGS var_2 CD1 CG1 CB1 CA1 -179.994 20.000 3
HGS var_3 CG1 CB1 CA1 C1 -175.009 20.000 3
HGS var_4 CB1 CA1 N1 HN1 59.983 20.000 1
HGS var_5 CB1 CA1 C1 O11 -99.984 20.000 3
HGS CONST_1 OE1 CD1 N2 CA2 0.000 0.000 0
HGS var_6 CD1 N2 CA2 C2 -154.973 20.000 3
HGS var_7 N2 CA2 CB2 SG2 -59.968 20.000 3
HGS var_8 CA2 CB2 SG2 HSG2 179.977 20.000 1
HGS var_9 N2 CA2 C2 N3 -179.992 20.000 3
HGS CONST_2 CA2 C2 N3 CA3 180.000 0.000 0
HGS var_10 C2 N3 CA3 CA4 179.997 20.000 3
HGS var_11 N3 CA3 CA4 C4 179.987 20.000 3
HGS var_12 CA3 CA4 C4 O42 -0.007 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
HGS chir_01 CA1 C1 N1 CB1 positiv
HGS chir_02 CA2 C2 N2 CB2 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
HGS plan-1 C1 0.020
HGS plan-1 O11 0.020
HGS plan-1 O12 0.020
HGS plan-1 CA1 0.020
HGS plan-2 N1 0.020
HGS plan-2 CA1 0.020
HGS plan-2 HN1 0.020
HGS plan-2 HN1A 0.020
HGS plan-3 C2 0.020
HGS plan-3 O2 0.020
HGS plan-3 N3 0.020
HGS plan-3 CA2 0.020
HGS plan-3 HN3 0.020
HGS plan-4 N2 0.020
HGS plan-4 CA2 0.020
HGS plan-4 CD1 0.020
HGS plan-4 HN2 0.020
HGS plan-5 N3 0.020
HGS plan-5 C2 0.020
HGS plan-5 CA3 0.020
HGS plan-5 HN3 0.020
HGS plan-6 C4 0.020
HGS plan-6 O41 0.020
HGS plan-6 O42 0.020
HGS plan-6 CA4 0.020
HGS plan-7 CD1 0.020
HGS plan-7 N2 0.020
HGS plan-7 OE1 0.020
HGS plan-7 CG1 0.020
HGS plan-7 HN2 0.020
# ------------------------------------------------------
|
