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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
GSH GSH 'GLUTATHIONE ' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSH
#
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
GSH O32 O OC -0.500 0.000 0.000 0.000
GSH C3 C C 0.000 -1.210 -0.176 -0.264
GSH O31 O OC -0.500 -1.540 -0.819 -1.285
GSH CA3 C CH2 0.000 -2.270 0.387 0.648
GSH HA31 H H 0.000 -2.164 1.472 0.702
GSH HA32 H H 0.000 -2.153 -0.039 1.647
GSH N3 N NH1 0.000 -3.595 0.049 0.123
GSH HN3 H H 0.000 -3.679 -0.484 -0.731
GSH C2 C C 0.000 -4.701 0.449 0.779
GSH O2 O O 0.000 -4.601 1.092 1.802
GSH CA2 C CH1 0.000 -6.065 0.100 0.240
GSH HA2 H H 0.000 -6.170 -0.992 0.188
GSH CB2 C CH2 0.000 -6.228 0.697 -1.160
GSH HB22 H H 0.000 -5.459 0.290 -1.820
GSH HB23 H H 0.000 -6.123 1.782 -1.107
GSH SG2 S SH1 0.000 -7.868 0.277 -1.808
GSH HSG H H 0.000 -7.721 0.899 -2.975
GSH N2 N NH1 0.000 -7.095 0.648 1.126
GSH HN2 H H 0.000 -6.914 1.494 1.648
GSH CD1 C C 0.000 -8.283 0.024 1.244
GSH OE1 O O 0.000 -8.499 -0.991 0.616
GSH CG1 C CH2 0.000 -9.343 0.587 2.154
GSH HG12 H H 0.000 -9.604 1.595 1.827
GSH HG13 H H 0.000 -8.961 0.624 3.177
GSH CB1 C CH2 0.000 -10.585 -0.304 2.105
GSH HB12 H H 0.000 -10.321 -1.313 2.429
GSH HB13 H H 0.000 -10.965 -0.340 1.082
GSH CA1 C CH1 0.000 -11.660 0.267 3.031
GSH HA1 H H 0.000 -11.925 1.282 2.703
GSH N1 N NH2 0.000 -11.147 0.315 4.406
GSH HN12 H H 0.000 -11.665 -0.120 5.160
GSH HN11 H H 0.000 -10.273 0.785 4.609
GSH C1 C C 0.000 -12.885 -0.611 2.982
GSH O11 O OC -0.500 -13.000 -1.567 3.781
GSH O12 O OC -0.500 -13.784 -0.385 2.142
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
GSH O32 n/a C3 START
GSH C3 O32 CA3 .
GSH O31 C3 . .
GSH CA3 C3 N3 .
GSH HA31 CA3 . .
GSH HA32 CA3 . .
GSH N3 CA3 C2 .
GSH HN3 N3 . .
GSH C2 N3 CA2 .
GSH O2 C2 . .
GSH CA2 C2 N2 .
GSH HA2 CA2 . .
GSH CB2 CA2 SG2 .
GSH HB22 CB2 . .
GSH HB23 CB2 . .
GSH SG2 CB2 HSG .
GSH HSG SG2 . .
GSH N2 CA2 CD1 .
GSH HN2 N2 . .
GSH CD1 N2 CG1 .
GSH OE1 CD1 . .
GSH CG1 CD1 CB1 .
GSH HG12 CG1 . .
GSH HG13 CG1 . .
GSH CB1 CG1 CA1 .
GSH HB12 CB1 . .
GSH HB13 CB1 . .
GSH CA1 CB1 C1 .
GSH HA1 CA1 . .
GSH N1 CA1 HN11 .
GSH HN12 N1 . .
GSH HN11 N1 . .
GSH C1 CA1 O12 .
GSH O11 C1 . .
GSH O12 C1 . 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
GSH N1 CA1 single 1.450 0.020
GSH HN11 N1 single 1.010 0.020
GSH HN12 N1 single 1.010 0.020
GSH C1 CA1 single 1.500 0.020
GSH CA1 CB1 single 1.524 0.020
GSH HA1 CA1 single 1.099 0.020
GSH O11 C1 deloc 1.250 0.020
GSH O12 C1 deloc 1.250 0.020
GSH CB1 CG1 single 1.524 0.020
GSH HB12 CB1 single 1.092 0.020
GSH HB13 CB1 single 1.092 0.020
GSH CG1 CD1 single 1.510 0.020
GSH HG12 CG1 single 1.092 0.020
GSH HG13 CG1 single 1.092 0.020
GSH OE1 CD1 double 1.220 0.020
GSH CD1 N2 single 1.330 0.020
GSH N2 CA2 single 1.450 0.020
GSH HN2 N2 single 1.010 0.020
GSH CA2 C2 single 1.500 0.020
GSH CB2 CA2 single 1.524 0.020
GSH HA2 CA2 single 1.099 0.020
GSH O2 C2 double 1.220 0.020
GSH C2 N3 single 1.330 0.020
GSH SG2 CB2 single 1.810 0.020
GSH HB22 CB2 single 1.092 0.020
GSH HB23 CB2 single 1.092 0.020
GSH HSG SG2 single 1.330 0.020
GSH N3 CA3 single 1.450 0.020
GSH HN3 N3 single 1.010 0.020
GSH CA3 C3 single 1.510 0.020
GSH HA31 CA3 single 1.092 0.020
GSH HA32 CA3 single 1.092 0.020
GSH O31 C3 deloc 1.250 0.020
GSH C3 O32 deloc 1.250 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
GSH O32 C3 O31 123.000 3.000
GSH O32 C3 CA3 118.500 3.000
GSH O31 C3 CA3 118.500 3.000
GSH C3 CA3 HA31 109.470 3.000
GSH C3 CA3 HA32 109.470 3.000
GSH C3 CA3 N3 111.600 3.000
GSH HA31 CA3 HA32 107.900 3.000
GSH HA31 CA3 N3 109.470 3.000
GSH HA32 CA3 N3 109.470 3.000
GSH CA3 N3 HN3 118.500 3.000
GSH CA3 N3 C2 121.500 3.000
GSH HN3 N3 C2 120.000 3.000
GSH N3 C2 O2 123.000 3.000
GSH N3 C2 CA2 116.500 3.000
GSH O2 C2 CA2 120.500 3.000
GSH C2 CA2 HA2 108.810 3.000
GSH C2 CA2 CB2 109.470 3.000
GSH C2 CA2 N2 111.600 3.000
GSH HA2 CA2 CB2 108.340 3.000
GSH HA2 CA2 N2 108.550 3.000
GSH CB2 CA2 N2 110.000 3.000
GSH CA2 CB2 HB22 109.470 3.000
GSH CA2 CB2 HB23 109.470 3.000
GSH CA2 CB2 SG2 112.500 3.000
GSH HB22 CB2 HB23 107.900 3.000
GSH HB22 CB2 SG2 109.470 3.000
GSH HB23 CB2 SG2 109.470 3.000
GSH CB2 SG2 HSG 96.000 3.000
GSH CA2 N2 HN2 118.500 3.000
GSH CA2 N2 CD1 121.500 3.000
GSH HN2 N2 CD1 120.000 3.000
GSH N2 CD1 OE1 123.000 3.000
GSH N2 CD1 CG1 116.500 3.000
GSH OE1 CD1 CG1 120.500 3.000
GSH CD1 CG1 HG12 109.470 3.000
GSH CD1 CG1 HG13 109.470 3.000
GSH CD1 CG1 CB1 109.470 3.000
GSH HG12 CG1 HG13 107.900 3.000
GSH HG12 CG1 CB1 109.470 3.000
GSH HG13 CG1 CB1 109.470 3.000
GSH CG1 CB1 HB12 109.470 3.000
GSH CG1 CB1 HB13 109.470 3.000
GSH CG1 CB1 CA1 111.000 3.000
GSH HB12 CB1 HB13 107.900 3.000
GSH HB12 CB1 CA1 109.470 3.000
GSH HB13 CB1 CA1 109.470 3.000
GSH CB1 CA1 HA1 108.340 3.000
GSH CB1 CA1 N1 109.470 3.000
GSH CB1 CA1 C1 109.470 3.000
GSH HA1 CA1 N1 109.470 3.000
GSH HA1 CA1 C1 108.810 3.000
GSH N1 CA1 C1 109.470 3.000
GSH CA1 N1 HN12 120.000 3.000
GSH CA1 N1 HN11 120.000 3.000
GSH HN12 N1 HN11 120.000 3.000
GSH CA1 C1 O11 118.500 3.000
GSH CA1 C1 O12 118.500 3.000
GSH O11 C1 O12 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
GSH var_1 O32 C3 CA3 N3 179.916 20.000 3
GSH var_2 C3 CA3 N3 C2 179.930 20.000 3
GSH CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GSH var_3 N3 C2 CA2 N2 -179.884 20.000 3
GSH var_4 C2 CA2 CB2 SG2 179.974 20.000 3
GSH var_5 CA2 CB2 SG2 HSG -179.973 20.000 1
GSH var_6 C2 CA2 N2 CD1 -149.985 20.000 3
GSH CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
GSH var_7 N2 CD1 CG1 CB1 179.930 20.000 3
GSH var_8 CD1 CG1 CB1 CA1 179.919 20.000 3
GSH var_9 CG1 CB1 CA1 C1 179.999 20.000 3
GSH var_10 CB1 CA1 N1 HN11 53.759 20.000 1
GSH var_11 CB1 CA1 C1 O12 -89.953 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
GSH chir_01 CA1 N1 C1 CB1 positiv
GSH chir_02 CA2 N2 C2 CB2 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
GSH plan-1 N1 0.020
GSH plan-1 CA1 0.020
GSH plan-1 HN11 0.020
GSH plan-1 HN12 0.020
GSH plan-2 C1 0.020
GSH plan-2 CA1 0.020
GSH plan-2 O11 0.020
GSH plan-2 O12 0.020
GSH plan-3 CD1 0.020
GSH plan-3 CG1 0.020
GSH plan-3 OE1 0.020
GSH plan-3 N2 0.020
GSH plan-3 HN2 0.020
GSH plan-4 N2 0.020
GSH plan-4 CD1 0.020
GSH plan-4 CA2 0.020
GSH plan-4 HN2 0.020
GSH plan-5 C2 0.020
GSH plan-5 CA2 0.020
GSH plan-5 O2 0.020
GSH plan-5 N3 0.020
GSH plan-5 HN3 0.020
GSH plan-6 N3 0.020
GSH plan-6 C2 0.020
GSH plan-6 CA3 0.020
GSH plan-6 HN3 0.020
GSH plan-7 C3 0.020
GSH plan-7 CA3 0.020
GSH plan-7 O31 0.020
GSH plan-7 O32 0.020
# ------------------------------------------------------
|
