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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
GTT GTT 'GLUTATHIONE ' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GTT
#
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
GTT O32 O OC -0.500 0.000 0.000 0.000
GTT C3 C C 0.000 -1.176 0.387 -0.180
GTT O31 O OC -0.500 -1.396 1.460 -0.785
GTT CA3 C CH2 0.000 -2.327 -0.439 0.333
GTT HA31 H H 0.000 -2.244 -0.545 1.416
GTT HA32 H H 0.000 -2.299 -1.428 -0.131
GTT N3 N NH1 0.000 -3.591 0.224 -0.001
GTT HN3 H H 0.000 -3.584 1.101 -0.501
GTT C2 C C 0.000 -4.761 -0.338 0.360
GTT O2 O O 0.000 -4.769 -1.391 0.962
GTT CA2 C CH1 0.000 -6.060 0.344 0.017
GTT HA2 H H 0.000 -6.142 0.450 -1.074
GTT CB2 C CH2 0.000 -6.098 1.728 0.667
GTT HB21 H H 0.000 -5.263 2.327 0.297
GTT HB22 H H 0.000 -6.017 1.623 1.751
GTT SG2 S SH1 0.000 -7.662 2.549 0.253
GTT HSG H H 0.000 -7.413 3.670 0.924
GTT N2 N NH1 0.000 -7.180 -0.459 0.515
GTT HN2 H H 0.000 -7.044 -1.086 1.294
GTT CD1 C C 0.000 -8.391 -0.361 -0.067
GTT OE1 O O 0.000 -8.556 0.393 -1.003
GTT CG1 C CH2 0.000 -9.543 -1.187 0.445
GTT HG11 H H 0.000 -9.731 -0.939 1.492
GTT HG12 H H 0.000 -9.295 -2.247 0.363
GTT CB1 C CH2 0.000 -10.794 -0.889 -0.384
GTT HB11 H H 0.000 -10.604 -1.137 -1.430
GTT HB12 H H 0.000 -11.040 0.172 -0.301
GTT CA1 C CH1 0.000 -11.963 -1.727 0.137
GTT HA1 H H 0.000 -12.095 -1.543 1.212
GTT N1 N NT3 1.000 -11.681 -3.152 -0.086
GTT HN13 H H 0.000 -12.471 -3.714 0.266
GTT HN12 H H 0.000 -11.557 -3.320 -1.096
GTT HN11 H H 0.000 -10.819 -3.411 0.418
GTT C1 C C 0.000 -13.222 -1.344 -0.597
GTT O11 O OC -0.500 -13.636 -2.054 -1.540
GTT O12 O OC -0.500 -13.853 -0.316 -0.265
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
GTT O32 n/a C3 START
GTT C3 O32 CA3 .
GTT O31 C3 . .
GTT CA3 C3 N3 .
GTT HA31 CA3 . .
GTT HA32 CA3 . .
GTT N3 CA3 C2 .
GTT HN3 N3 . .
GTT C2 N3 CA2 .
GTT O2 C2 . .
GTT CA2 C2 N2 .
GTT HA2 CA2 . .
GTT CB2 CA2 SG2 .
GTT HB21 CB2 . .
GTT HB22 CB2 . .
GTT SG2 CB2 HSG .
GTT HSG SG2 . .
GTT N2 CA2 CD1 .
GTT HN2 N2 . .
GTT CD1 N2 CG1 .
GTT OE1 CD1 . .
GTT CG1 CD1 CB1 .
GTT HG11 CG1 . .
GTT HG12 CG1 . .
GTT CB1 CG1 CA1 .
GTT HB11 CB1 . .
GTT HB12 CB1 . .
GTT CA1 CB1 C1 .
GTT HA1 CA1 . .
GTT N1 CA1 HN11 .
GTT HN13 N1 . .
GTT HN12 N1 . .
GTT HN11 N1 . .
GTT C1 CA1 O12 .
GTT O11 C1 . .
GTT 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
GTT N1 CA1 single 1.488 0.020
GTT HN11 N1 single 1.033 0.020
GTT HN12 N1 single 1.033 0.020
GTT HN13 N1 single 1.033 0.020
GTT C1 CA1 single 1.500 0.020
GTT CA1 CB1 single 1.524 0.020
GTT HA1 CA1 single 1.099 0.020
GTT O11 C1 deloc 1.250 0.020
GTT O12 C1 deloc 1.250 0.020
GTT CB1 CG1 single 1.524 0.020
GTT HB11 CB1 single 1.092 0.020
GTT HB12 CB1 single 1.092 0.020
GTT CG1 CD1 single 1.510 0.020
GTT HG11 CG1 single 1.092 0.020
GTT HG12 CG1 single 1.092 0.020
GTT OE1 CD1 double 1.220 0.020
GTT CD1 N2 single 1.330 0.020
GTT N2 CA2 single 1.450 0.020
GTT HN2 N2 single 1.010 0.020
GTT CA2 C2 single 1.500 0.020
GTT CB2 CA2 single 1.524 0.020
GTT HA2 CA2 single 1.099 0.020
GTT O2 C2 double 1.220 0.020
GTT C2 N3 single 1.330 0.020
GTT SG2 CB2 single 1.810 0.020
GTT HB21 CB2 single 1.092 0.020
GTT HB22 CB2 single 1.092 0.020
GTT HSG SG2 single 1.330 0.020
GTT N3 CA3 single 1.450 0.020
GTT HN3 N3 single 1.010 0.020
GTT CA3 C3 single 1.510 0.020
GTT HA31 CA3 single 1.092 0.020
GTT HA32 CA3 single 1.092 0.020
GTT O31 C3 deloc 1.250 0.020
GTT 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
GTT O32 C3 O31 123.000 3.000
GTT O32 C3 CA3 118.500 3.000
GTT O31 C3 CA3 118.500 3.000
GTT C3 CA3 HA31 109.470 3.000
GTT C3 CA3 HA32 109.470 3.000
GTT C3 CA3 N3 111.600 3.000
GTT HA31 CA3 HA32 107.900 3.000
GTT HA31 CA3 N3 109.470 3.000
GTT HA32 CA3 N3 109.470 3.000
GTT CA3 N3 HN3 118.500 3.000
GTT CA3 N3 C2 121.500 3.000
GTT HN3 N3 C2 120.000 3.000
GTT N3 C2 O2 123.000 3.000
GTT N3 C2 CA2 116.500 3.000
GTT O2 C2 CA2 120.500 3.000
GTT C2 CA2 HA2 108.810 3.000
GTT C2 CA2 CB2 109.470 3.000
GTT C2 CA2 N2 111.600 3.000
GTT HA2 CA2 CB2 108.340 3.000
GTT HA2 CA2 N2 108.550 3.000
GTT CB2 CA2 N2 110.000 3.000
GTT CA2 CB2 HB21 109.470 3.000
GTT CA2 CB2 HB22 109.470 3.000
GTT CA2 CB2 SG2 112.500 3.000
GTT HB21 CB2 HB22 107.900 3.000
GTT HB21 CB2 SG2 109.470 3.000
GTT HB22 CB2 SG2 109.470 3.000
GTT CB2 SG2 HSG 96.000 3.000
GTT CA2 N2 HN2 118.500 3.000
GTT CA2 N2 CD1 121.500 3.000
GTT HN2 N2 CD1 120.000 3.000
GTT N2 CD1 OE1 123.000 3.000
GTT N2 CD1 CG1 116.500 3.000
GTT OE1 CD1 CG1 120.500 3.000
GTT CD1 CG1 HG11 109.470 3.000
GTT CD1 CG1 HG12 109.470 3.000
GTT CD1 CG1 CB1 109.470 3.000
GTT HG11 CG1 HG12 107.900 3.000
GTT HG11 CG1 CB1 109.470 3.000
GTT HG12 CG1 CB1 109.470 3.000
GTT CG1 CB1 HB11 109.470 3.000
GTT CG1 CB1 HB12 109.470 3.000
GTT CG1 CB1 CA1 111.000 3.000
GTT HB11 CB1 HB12 107.900 3.000
GTT HB11 CB1 CA1 109.470 3.000
GTT HB12 CB1 CA1 109.470 3.000
GTT CB1 CA1 HA1 108.340 3.000
GTT CB1 CA1 N1 110.000 3.000
GTT CB1 CA1 C1 109.470 3.000
GTT HA1 CA1 N1 108.550 3.000
GTT HA1 CA1 C1 108.810 3.000
GTT N1 CA1 C1 111.600 3.000
GTT CA1 N1 HN13 109.470 3.000
GTT CA1 N1 HN12 109.470 3.000
GTT CA1 N1 HN11 109.470 3.000
GTT HN13 N1 HN12 109.470 3.000
GTT HN13 N1 HN11 109.470 3.000
GTT HN12 N1 HN11 109.470 3.000
GTT CA1 C1 O11 118.500 3.000
GTT CA1 C1 O12 118.500 3.000
GTT 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
GTT var_1 O32 C3 CA3 N3 179.980 20.000 3
GTT var_2 C3 CA3 N3 C2 179.985 20.000 3
GTT CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GTT var_3 N3 C2 CA2 N2 -179.988 20.000 3
GTT var_4 C2 CA2 CB2 SG2 -179.977 20.000 3
GTT var_5 CA2 CB2 SG2 HSG -179.943 20.000 1
GTT var_6 C2 CA2 N2 CD1 -154.981 20.000 3
GTT CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
GTT var_7 N2 CD1 CG1 CB1 -179.996 20.000 3
GTT var_8 CD1 CG1 CB1 CA1 -179.980 20.000 3
GTT var_9 CG1 CB1 CA1 C1 174.964 20.000 3
GTT var_10 CB1 CA1 N1 HN11 60.028 20.000 1
GTT var_11 CB1 CA1 C1 O12 -79.993 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
GTT chir_01 CA1 N1 C1 CB1 positiv
GTT 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
GTT plan-1 C1 0.020
GTT plan-1 CA1 0.020
GTT plan-1 O11 0.020
GTT plan-1 O12 0.020
GTT plan-2 CD1 0.020
GTT plan-2 CG1 0.020
GTT plan-2 OE1 0.020
GTT plan-2 N2 0.020
GTT plan-2 HN2 0.020
GTT plan-3 N2 0.020
GTT plan-3 CD1 0.020
GTT plan-3 CA2 0.020
GTT plan-3 HN2 0.020
GTT plan-4 C2 0.020
GTT plan-4 CA2 0.020
GTT plan-4 O2 0.020
GTT plan-4 N3 0.020
GTT plan-4 HN3 0.020
GTT plan-5 N3 0.020
GTT plan-5 C2 0.020
GTT plan-5 CA3 0.020
GTT plan-5 HN3 0.020
GTT plan-6 C3 0.020
GTT plan-6 CA3 0.020
GTT plan-6 O31 0.020
GTT plan-6 O32 0.020
# ------------------------------------------------------
|
