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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
GSF GSF 'L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLG' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSF
#
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
GSF O32 O OC -0.500 0.000 0.000 0.000
GSF C3 C C 0.000 -0.107 1.080 -0.622
GSF O31 O OC -0.500 0.919 1.703 -0.975
GSF CA3 C CH2 0.000 -1.472 1.632 -0.944
GSF HA31 H H 0.000 -1.580 1.726 -2.027
GSF HA32 H H 0.000 -1.586 2.615 -0.481
GSF N3 N NH1 0.000 -2.500 0.725 -0.426
GSF HN3 H H 0.000 -2.231 -0.118 0.061
GSF C2 C C 0.000 -3.804 1.016 -0.600
GSF O2 O O 0.000 -4.128 2.029 -1.182
GSF CA2 C CH1 0.000 -4.862 0.083 -0.067
GSF HA2 H H 0.000 -4.753 -0.011 1.022
GSF CB2 C CH2 0.000 -4.701 -1.293 -0.717
GSF HB21 H H 0.000 -3.711 -1.692 -0.484
GSF HB22 H H 0.000 -4.808 -1.199 -1.800
GSF SG2 S S3 0.000 -5.974 -2.416 -0.077
GSF O2S O OH1 0.000 -5.620 -3.682 -0.846
GSF H2S H H 0.000 -6.149 -4.450 -0.693
GSF O1S O O 0.000 -5.627 -2.823 1.240
GSF N2 N NH1 0.000 -6.189 0.619 -0.381
GSF HN2 H H 0.000 -6.309 1.243 -1.166
GSF CD1 C C 0.000 -7.249 0.279 0.379
GSF OE1 O O 0.000 -7.104 -0.469 1.322
GSF CG1 C CH2 0.000 -8.614 0.831 0.056
GSF HG11 H H 0.000 -8.902 0.525 -0.952
GSF HG12 H H 0.000 -8.588 1.921 0.110
GSF CB1 C CH2 0.000 -9.632 0.294 1.064
GSF HB11 H H 0.000 -9.343 0.600 2.071
GSF HB12 H H 0.000 -9.656 -0.797 1.010
GSF CA1 C CH1 0.000 -11.018 0.853 0.737
GSF HA1 H H 0.000 -11.270 0.621 -0.307
GSF N1 N NH2 0.000 -11.014 2.311 0.927
GSF HN12 H H 0.000 -10.151 2.797 1.140
GSF HN11 H H 0.000 -11.875 2.839 0.847
GSF C1 C C 0.000 -12.040 0.230 1.652
GSF O11 O OC -0.500 -12.480 -0.916 1.409
GSF O12 O OC -0.500 -12.450 0.858 2.653
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
GSF O32 n/a C3 START
GSF C3 O32 CA3 .
GSF O31 C3 . .
GSF CA3 C3 N3 .
GSF HA31 CA3 . .
GSF HA32 CA3 . .
GSF N3 CA3 C2 .
GSF HN3 N3 . .
GSF C2 N3 CA2 .
GSF O2 C2 . .
GSF CA2 C2 N2 .
GSF HA2 CA2 . .
GSF CB2 CA2 SG2 .
GSF HB21 CB2 . .
GSF HB22 CB2 . .
GSF SG2 CB2 O1S .
GSF O2S SG2 H2S .
GSF H2S O2S . .
GSF O1S SG2 . .
GSF N2 CA2 CD1 .
GSF HN2 N2 . .
GSF CD1 N2 CG1 .
GSF OE1 CD1 . .
GSF CG1 CD1 CB1 .
GSF HG11 CG1 . .
GSF HG12 CG1 . .
GSF CB1 CG1 CA1 .
GSF HB11 CB1 . .
GSF HB12 CB1 . .
GSF CA1 CB1 C1 .
GSF HA1 CA1 . .
GSF N1 CA1 HN11 .
GSF HN12 N1 . .
GSF HN11 N1 . .
GSF C1 CA1 O12 .
GSF O11 C1 . .
GSF 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
GSF CB1 CG1 single 1.524 0.020
GSF CA1 CB1 single 1.524 0.020
GSF HB11 CB1 single 1.092 0.020
GSF HB12 CB1 single 1.092 0.020
GSF CG1 CD1 single 1.510 0.020
GSF HG11 CG1 single 1.092 0.020
GSF HG12 CG1 single 1.092 0.020
GSF OE1 CD1 double 1.220 0.020
GSF CD1 N2 single 1.330 0.020
GSF O11 C1 deloc 1.250 0.020
GSF O12 C1 deloc 1.250 0.020
GSF C1 CA1 single 1.500 0.020
GSF N1 CA1 single 1.450 0.020
GSF HN11 N1 single 1.010 0.020
GSF HN12 N1 single 1.010 0.020
GSF HA1 CA1 single 1.099 0.020
GSF N2 CA2 single 1.450 0.020
GSF HN2 N2 single 1.010 0.020
GSF CB2 CA2 single 1.524 0.020
GSF CA2 C2 single 1.500 0.020
GSF HA2 CA2 single 1.099 0.020
GSF SG2 CB2 single 1.707 0.020
GSF HB21 CB2 single 1.092 0.020
GSF HB22 CB2 single 1.092 0.020
GSF O1S SG2 double 1.480 0.020
GSF O2S SG2 single 1.679 0.020
GSF H2S O2S single 0.967 0.020
GSF O2 C2 double 1.220 0.020
GSF C2 N3 single 1.330 0.020
GSF N3 CA3 single 1.450 0.020
GSF HN3 N3 single 1.010 0.020
GSF CA3 C3 single 1.510 0.020
GSF HA31 CA3 single 1.092 0.020
GSF HA32 CA3 single 1.092 0.020
GSF O31 C3 deloc 1.250 0.020
GSF 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
GSF O32 C3 O31 123.000 3.000
GSF O32 C3 CA3 118.500 3.000
GSF O31 C3 CA3 118.500 3.000
GSF C3 CA3 HA31 109.470 3.000
GSF C3 CA3 HA32 109.470 3.000
GSF C3 CA3 N3 111.600 3.000
GSF HA31 CA3 HA32 107.900 3.000
GSF HA31 CA3 N3 109.470 3.000
GSF HA32 CA3 N3 109.470 3.000
GSF CA3 N3 HN3 118.500 3.000
GSF CA3 N3 C2 121.500 3.000
GSF HN3 N3 C2 120.000 3.000
GSF N3 C2 O2 123.000 3.000
GSF N3 C2 CA2 116.500 3.000
GSF O2 C2 CA2 120.500 3.000
GSF C2 CA2 HA2 108.810 3.000
GSF C2 CA2 CB2 109.470 3.000
GSF C2 CA2 N2 111.600 3.000
GSF HA2 CA2 CB2 108.340 3.000
GSF HA2 CA2 N2 108.550 3.000
GSF CB2 CA2 N2 110.000 3.000
GSF CA2 CB2 HB21 109.470 3.000
GSF CA2 CB2 HB22 109.470 3.000
GSF CA2 CB2 SG2 109.500 3.000
GSF HB21 CB2 HB22 107.900 3.000
GSF HB21 CB2 SG2 109.500 3.000
GSF HB22 CB2 SG2 109.500 3.000
GSF CB2 SG2 O2S 99.959 3.000
GSF CB2 SG2 O1S 109.454 3.000
GSF O2S SG2 O1S 100.009 3.000
GSF SG2 O2S H2S 120.000 3.000
GSF CA2 N2 HN2 118.500 3.000
GSF CA2 N2 CD1 121.500 3.000
GSF HN2 N2 CD1 120.000 3.000
GSF N2 CD1 OE1 123.000 3.000
GSF N2 CD1 CG1 116.500 3.000
GSF OE1 CD1 CG1 120.500 3.000
GSF CD1 CG1 HG11 109.470 3.000
GSF CD1 CG1 HG12 109.470 3.000
GSF CD1 CG1 CB1 109.470 3.000
GSF HG11 CG1 HG12 107.900 3.000
GSF HG11 CG1 CB1 109.470 3.000
GSF HG12 CG1 CB1 109.470 3.000
GSF CG1 CB1 HB11 109.470 3.000
GSF CG1 CB1 HB12 109.470 3.000
GSF CG1 CB1 CA1 111.000 3.000
GSF HB11 CB1 HB12 107.900 3.000
GSF HB11 CB1 CA1 109.470 3.000
GSF HB12 CB1 CA1 109.470 3.000
GSF CB1 CA1 HA1 108.340 3.000
GSF CB1 CA1 N1 109.470 3.000
GSF CB1 CA1 C1 109.470 3.000
GSF HA1 CA1 N1 109.470 3.000
GSF HA1 CA1 C1 108.810 3.000
GSF N1 CA1 C1 109.470 3.000
GSF CA1 N1 HN12 120.000 3.000
GSF CA1 N1 HN11 120.000 3.000
GSF HN12 N1 HN11 120.000 3.000
GSF CA1 C1 O11 118.500 3.000
GSF CA1 C1 O12 118.500 3.000
GSF 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
GSF var_1 O32 C3 CA3 N3 -0.001 20.000 3
GSF var_2 C3 CA3 N3 C2 -179.946 20.000 3
GSF CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GSF var_3 N3 C2 CA2 N2 179.958 20.000 3
GSF var_4 C2 CA2 CB2 SG2 -180.000 20.000 3
GSF var_5 CA2 CB2 SG2 O1S -75.583 20.000 1
GSF var_6 CB2 SG2 O2S H2S -179.986 20.000 1
GSF var_7 C2 CA2 N2 CD1 -155.051 20.000 3
GSF CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
GSF var_8 N2 CD1 CG1 CB1 -179.975 20.000 3
GSF var_9 CD1 CG1 CB1 CA1 -179.990 20.000 3
GSF var_10 CG1 CB1 CA1 C1 175.020 20.000 3
GSF var_11 CB1 CA1 N1 HN11 -173.761 20.000 1
GSF var_12 CB1 CA1 C1 O12 100.036 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
GSF chir_01 CA1 CB1 C1 N1 negativ
GSF chir_02 CA2 N2 CB2 C2 negativ
GSF chir_03 SG2 CB2 O1S O2S 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
GSF plan-1 CD1 0.020
GSF plan-1 CG1 0.020
GSF plan-1 OE1 0.020
GSF plan-1 N2 0.020
GSF plan-1 HN2 0.020
GSF plan-2 C1 0.020
GSF plan-2 O11 0.020
GSF plan-2 O12 0.020
GSF plan-2 CA1 0.020
GSF plan-3 N1 0.020
GSF plan-3 CA1 0.020
GSF plan-3 HN11 0.020
GSF plan-3 HN12 0.020
GSF plan-4 N2 0.020
GSF plan-4 CD1 0.020
GSF plan-4 CA2 0.020
GSF plan-4 HN2 0.020
GSF plan-5 C2 0.020
GSF plan-5 CA2 0.020
GSF plan-5 O2 0.020
GSF plan-5 N3 0.020
GSF plan-5 HN3 0.020
GSF plan-6 N3 0.020
GSF plan-6 C2 0.020
GSF plan-6 CA3 0.020
GSF plan-6 HN3 0.020
GSF plan-7 C3 0.020
GSF plan-7 CA3 0.020
GSF plan-7 O31 0.020
GSF plan-7 O32 0.020
# ------------------------------------------------------
|
