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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
GSB GSB 'S-BENZYL-GLUTATHIONE ' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSB
#
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
GSB O32 O OC -0.500 0.000 0.000 0.000
GSB C3 C C 0.000 -1.244 -0.130 -0.037
GSB O31 O OC -0.500 -1.748 -1.216 -0.398
GSB CA3 C CH2 0.000 -2.133 1.020 0.354
GSB HA31 H H 0.000 -1.936 1.871 -0.301
GSB HA32 H H 0.000 -1.927 1.304 1.388
GSB N3 N NH1 0.000 -3.537 0.619 0.227
GSB HN3 H H 0.000 -3.769 -0.313 -0.085
GSB C2 C C 0.000 -4.518 1.493 0.527
GSB O2 O O 0.000 -4.239 2.613 0.900
GSB CA2 C CH1 0.000 -5.960 1.079 0.394
GSB HA2 H H 0.000 -6.572 1.957 0.146
GSB N2 N NH1 0.000 -6.088 0.079 -0.668
GSB HN2 H H 0.000 -6.003 -0.904 -0.450
GSB CD1 C C 0.000 -6.319 0.471 -1.936
GSB OE1 O O 0.000 -6.422 1.651 -2.198
GSB CG1 C CH2 0.000 -6.450 -0.557 -3.030
GSB HG11 H H 0.000 -7.283 -1.225 -2.803
GSB HG12 H H 0.000 -5.527 -1.137 -3.096
GSB CB1 C CH2 0.000 -6.707 0.146 -4.364
GSB HB11 H H 0.000 -5.873 0.815 -4.589
GSB HB12 H H 0.000 -7.630 0.727 -4.296
GSB CA1 C CH1 0.000 -6.841 -0.896 -5.475
GSB HA1 H H 0.000 -7.679 -1.569 -5.247
GSB C1 C C 0.000 -7.095 -0.204 -6.789
GSB O12 O OC -0.500 -8.268 0.030 -7.155
GSB O11 O OC -0.500 -6.133 0.138 -7.511
GSB N1 N NH2 0.000 -5.599 -1.676 -5.565
GSB HN12 H H 0.000 -5.111 -1.761 -6.450
GSB HN11 H H 0.000 -5.221 -2.134 -4.744
GSB CB2 C CH2 0.000 -6.441 0.480 1.718
GSB HB21 H H 0.000 -6.345 1.226 2.510
GSB HB22 H H 0.000 -5.832 -0.392 1.965
GSB SG2 S S2 0.000 -8.179 -0.018 1.560
GSB "C'" C CH2 0.000 -8.471 -0.672 3.227
GSB "H'1" H H 0.000 -8.299 0.117 3.962
GSB "H'2" H H 0.000 -7.786 -1.501 3.417
GSB "C1'" C CR6 0.000 -9.892 -1.158 3.333
GSB "C6'" C CR16 0.000 -10.888 -0.298 3.754
GSB "H6'" H H 0.000 -10.647 0.726 4.011
GSB "C5'" C CR16 0.000 -12.194 -0.744 3.846
GSB "H5'" H H 0.000 -12.975 -0.067 4.169
GSB "C4'" C CR16 0.000 -12.502 -2.052 3.528
GSB "H4'" H H 0.000 -13.524 -2.401 3.603
GSB "C3'" C CR16 0.000 -11.504 -2.915 3.113
GSB "H3'" H H 0.000 -11.745 -3.941 2.864
GSB "C2'" C CR16 0.000 -10.200 -2.469 3.015
GSB "H2'" H H 0.000 -9.420 -3.145 2.689
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
GSB O32 n/a C3 START
GSB C3 O32 CA3 .
GSB O31 C3 . .
GSB CA3 C3 N3 .
GSB HA31 CA3 . .
GSB HA32 CA3 . .
GSB N3 CA3 C2 .
GSB HN3 N3 . .
GSB C2 N3 CA2 .
GSB O2 C2 . .
GSB CA2 C2 CB2 .
GSB HA2 CA2 . .
GSB N2 CA2 CD1 .
GSB HN2 N2 . .
GSB CD1 N2 CG1 .
GSB OE1 CD1 . .
GSB CG1 CD1 CB1 .
GSB HG11 CG1 . .
GSB HG12 CG1 . .
GSB CB1 CG1 CA1 .
GSB HB11 CB1 . .
GSB HB12 CB1 . .
GSB CA1 CB1 N1 .
GSB HA1 CA1 . .
GSB C1 CA1 O11 .
GSB O12 C1 . .
GSB O11 C1 . .
GSB N1 CA1 HN11 .
GSB HN12 N1 . .
GSB HN11 N1 . .
GSB CB2 CA2 SG2 .
GSB HB21 CB2 . .
GSB HB22 CB2 . .
GSB SG2 CB2 "C'" .
GSB "C'" SG2 "C1'" .
GSB "H'1" "C'" . .
GSB "H'2" "C'" . .
GSB "C1'" "C'" "C6'" .
GSB "C6'" "C1'" "C5'" .
GSB "H6'" "C6'" . .
GSB "C5'" "C6'" "C4'" .
GSB "H5'" "C5'" . .
GSB "C4'" "C5'" "C3'" .
GSB "H4'" "C4'" . .
GSB "C3'" "C4'" "C2'" .
GSB "H3'" "C3'" . .
GSB "C2'" "C3'" "H2'" .
GSB "H2'" "C2'" . END
GSB "C1'" "C2'" . 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
GSB N1 CA1 single 1.450 0.020
GSB HN11 N1 single 1.010 0.020
GSB HN12 N1 single 1.010 0.020
GSB C1 CA1 single 1.500 0.020
GSB CA1 CB1 single 1.524 0.020
GSB HA1 CA1 single 1.099 0.020
GSB O11 C1 deloc 1.250 0.020
GSB O12 C1 deloc 1.250 0.020
GSB CB1 CG1 single 1.524 0.020
GSB HB11 CB1 single 1.092 0.020
GSB HB12 CB1 single 1.092 0.020
GSB CG1 CD1 single 1.510 0.020
GSB HG11 CG1 single 1.092 0.020
GSB HG12 CG1 single 1.092 0.020
GSB OE1 CD1 double 1.220 0.020
GSB CD1 N2 single 1.330 0.020
GSB N2 CA2 single 1.450 0.020
GSB HN2 N2 single 1.010 0.020
GSB CA2 C2 single 1.500 0.020
GSB CB2 CA2 single 1.524 0.020
GSB HA2 CA2 single 1.099 0.020
GSB O2 C2 double 1.220 0.020
GSB C2 N3 single 1.330 0.020
GSB N3 CA3 single 1.450 0.020
GSB HN3 N3 single 1.010 0.020
GSB CA3 C3 single 1.510 0.020
GSB HA31 CA3 single 1.092 0.020
GSB HA32 CA3 single 1.092 0.020
GSB O31 C3 deloc 1.250 0.020
GSB C3 O32 deloc 1.250 0.020
GSB SG2 CB2 single 1.762 0.020
GSB HB21 CB2 single 1.092 0.020
GSB HB22 CB2 single 1.092 0.020
GSB "C'" SG2 single 1.762 0.020
GSB "C1'" "C'" single 1.511 0.020
GSB "H'1" "C'" single 1.092 0.020
GSB "H'2" "C'" single 1.092 0.020
GSB "C1'" "C2'" double 1.390 0.020
GSB "C6'" "C1'" single 1.390 0.020
GSB "C2'" "C3'" single 1.390 0.020
GSB "H2'" "C2'" single 1.083 0.020
GSB "C3'" "C4'" double 1.390 0.020
GSB "H3'" "C3'" single 1.083 0.020
GSB "C4'" "C5'" single 1.390 0.020
GSB "H4'" "C4'" single 1.083 0.020
GSB "C5'" "C6'" double 1.390 0.020
GSB "H5'" "C5'" single 1.083 0.020
GSB "H6'" "C6'" single 1.083 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
GSB O32 C3 O31 123.000 3.000
GSB O32 C3 CA3 118.500 3.000
GSB O31 C3 CA3 118.500 3.000
GSB C3 CA3 HA31 109.470 3.000
GSB C3 CA3 HA32 109.470 3.000
GSB C3 CA3 N3 111.600 3.000
GSB HA31 CA3 HA32 107.900 3.000
GSB HA31 CA3 N3 109.470 3.000
GSB HA32 CA3 N3 109.470 3.000
GSB CA3 N3 HN3 118.500 3.000
GSB CA3 N3 C2 121.500 3.000
GSB HN3 N3 C2 120.000 3.000
GSB N3 C2 O2 123.000 3.000
GSB N3 C2 CA2 116.500 3.000
GSB O2 C2 CA2 120.500 3.000
GSB C2 CA2 HA2 108.810 3.000
GSB C2 CA2 N2 111.600 3.000
GSB C2 CA2 CB2 109.470 3.000
GSB HA2 CA2 N2 108.550 3.000
GSB HA2 CA2 CB2 108.340 3.000
GSB N2 CA2 CB2 110.000 3.000
GSB CA2 N2 HN2 118.500 3.000
GSB CA2 N2 CD1 121.500 3.000
GSB HN2 N2 CD1 120.000 3.000
GSB N2 CD1 OE1 123.000 3.000
GSB N2 CD1 CG1 116.500 3.000
GSB OE1 CD1 CG1 120.500 3.000
GSB CD1 CG1 HG11 109.470 3.000
GSB CD1 CG1 HG12 109.470 3.000
GSB CD1 CG1 CB1 109.470 3.000
GSB HG11 CG1 HG12 107.900 3.000
GSB HG11 CG1 CB1 109.470 3.000
GSB HG12 CG1 CB1 109.470 3.000
GSB CG1 CB1 HB11 109.470 3.000
GSB CG1 CB1 HB12 109.470 3.000
GSB CG1 CB1 CA1 111.000 3.000
GSB HB11 CB1 HB12 107.900 3.000
GSB HB11 CB1 CA1 109.470 3.000
GSB HB12 CB1 CA1 109.470 3.000
GSB CB1 CA1 HA1 108.340 3.000
GSB CB1 CA1 C1 109.470 3.000
GSB CB1 CA1 N1 109.470 3.000
GSB HA1 CA1 C1 108.810 3.000
GSB HA1 CA1 N1 109.470 3.000
GSB C1 CA1 N1 109.470 3.000
GSB CA1 C1 O12 118.500 3.000
GSB CA1 C1 O11 118.500 3.000
GSB O12 C1 O11 123.000 3.000
GSB CA1 N1 HN12 120.000 3.000
GSB CA1 N1 HN11 120.000 3.000
GSB HN12 N1 HN11 120.000 3.000
GSB CA2 CB2 HB21 109.470 3.000
GSB CA2 CB2 HB22 109.470 3.000
GSB CA2 CB2 SG2 109.500 3.000
GSB HB21 CB2 HB22 107.900 3.000
GSB HB21 CB2 SG2 109.500 3.000
GSB HB22 CB2 SG2 109.500 3.000
GSB CB2 SG2 "C'" 99.967 3.000
GSB SG2 "C'" "H'1" 109.500 3.000
GSB SG2 "C'" "H'2" 109.500 3.000
GSB SG2 "C'" "C1'" 109.500 3.000
GSB "H'1" "C'" "H'2" 107.900 3.000
GSB "H'1" "C'" "C1'" 109.470 3.000
GSB "H'2" "C'" "C1'" 109.470 3.000
GSB "C'" "C1'" "C6'" 120.000 3.000
GSB "C'" "C1'" "C2'" 120.000 3.000
GSB "C6'" "C1'" "C2'" 120.000 3.000
GSB "C1'" "C6'" "H6'" 120.000 3.000
GSB "C1'" "C6'" "C5'" 120.000 3.000
GSB "H6'" "C6'" "C5'" 120.000 3.000
GSB "C6'" "C5'" "H5'" 120.000 3.000
GSB "C6'" "C5'" "C4'" 120.000 3.000
GSB "H5'" "C5'" "C4'" 120.000 3.000
GSB "C5'" "C4'" "H4'" 120.000 3.000
GSB "C5'" "C4'" "C3'" 120.000 3.000
GSB "H4'" "C4'" "C3'" 120.000 3.000
GSB "C4'" "C3'" "H3'" 120.000 3.000
GSB "C4'" "C3'" "C2'" 120.000 3.000
GSB "H3'" "C3'" "C2'" 120.000 3.000
GSB "C3'" "C2'" "H2'" 120.000 3.000
GSB "C3'" "C2'" "C1'" 120.000 3.000
GSB "H2'" "C2'" "C1'" 120.000 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
GSB var_1 O32 C3 CA3 N3 -179.991 20.000 3
GSB var_2 C3 CA3 N3 C2 179.979 20.000 3
GSB CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GSB var_3 N3 C2 CA2 CB2 90.092 20.000 3
GSB var_4 C2 CA2 N2 CD1 -89.970 20.000 3
GSB CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
GSB var_5 N2 CD1 CG1 CB1 179.984 20.000 3
GSB var_6 CD1 CG1 CB1 CA1 -179.995 20.000 3
GSB var_7 CG1 CB1 CA1 N1 -60.029 20.000 3
GSB var_8 CB1 CA1 C1 O11 89.921 20.000 3
GSB var_9 CB1 CA1 N1 HN11 53.739 20.000 1
GSB var_10 C2 CA2 CB2 SG2 179.959 20.000 3
GSB var_11 CA2 CB2 SG2 "C'" 179.997 20.000 1
GSB var_12 CB2 SG2 "C'" "C1'" 179.988 20.000 1
GSB var_13 SG2 "C'" "C1'" "C6'" -90.297 20.000 2
GSB CONST_3 "C'" "C1'" "C2'" "C3'" 180.000 0.000 0
GSB CONST_4 "C'" "C1'" "C6'" "C5'" 180.000 0.000 0
GSB CONST_5 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
GSB CONST_6 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
GSB CONST_7 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
GSB CONST_8 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
GSB chir_01 CA1 N1 C1 CB1 positiv
GSB 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
GSB plan-1 N1 0.020
GSB plan-1 CA1 0.020
GSB plan-1 HN11 0.020
GSB plan-1 HN12 0.020
GSB plan-2 C1 0.020
GSB plan-2 CA1 0.020
GSB plan-2 O11 0.020
GSB plan-2 O12 0.020
GSB plan-3 CD1 0.020
GSB plan-3 CG1 0.020
GSB plan-3 OE1 0.020
GSB plan-3 N2 0.020
GSB plan-3 HN2 0.020
GSB plan-4 N2 0.020
GSB plan-4 CD1 0.020
GSB plan-4 CA2 0.020
GSB plan-4 HN2 0.020
GSB plan-5 C2 0.020
GSB plan-5 CA2 0.020
GSB plan-5 O2 0.020
GSB plan-5 N3 0.020
GSB plan-5 HN3 0.020
GSB plan-6 N3 0.020
GSB plan-6 C2 0.020
GSB plan-6 CA3 0.020
GSB plan-6 HN3 0.020
GSB plan-7 C3 0.020
GSB plan-7 CA3 0.020
GSB plan-7 O31 0.020
GSB plan-7 O32 0.020
GSB plan-8 "C1'" 0.020
GSB plan-8 "C'" 0.020
GSB plan-8 "C2'" 0.020
GSB plan-8 "C6'" 0.020
GSB plan-8 "C3'" 0.020
GSB plan-8 "C4'" 0.020
GSB plan-8 "C5'" 0.020
GSB plan-8 "H2'" 0.020
GSB plan-8 "H3'" 0.020
GSB plan-8 "H4'" 0.020
GSB plan-8 "H5'" 0.020
GSB plan-8 "H6'" 0.020
# ------------------------------------------------------
|
