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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
GDS GDS 'OXIDIZED GLUTATHIONE DISULFIDE ' non-polymer 68 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GDS
#
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
GDS O6 O O 0.000 0.000 0.000 0.000
GDS CD6 C C 0.000 -0.773 -0.710 0.607
GDS CG6 C CH2 0.000 -0.629 -2.207 0.544
GDS HG61 H H 0.000 -1.541 -2.643 0.130
GDS HG62 H H 0.000 -0.463 -2.599 1.549
GDS CB6 C CH2 0.000 0.561 -2.568 -0.348
GDS HB61 H H 0.000 1.471 -2.131 0.067
GDS HB62 H H 0.000 0.394 -2.174 -1.353
GDS CA6 C CH1 0.000 0.707 -4.090 -0.413
GDS HA6 H H 0.000 -0.210 -4.529 -0.831
GDS N6 N NH2 0.000 0.929 -4.618 0.939
GDS HN62 H H 0.000 0.279 -5.283 1.342
GDS HN61 H H 0.000 1.735 -4.322 1.477
GDS C6 C C 0.000 1.878 -4.445 -1.291
GDS OE8 O OC -0.500 1.711 -4.618 -2.519
GDS OE7 O OC -0.500 3.019 -4.567 -0.793
GDS N5 N NH1 0.000 -1.761 -0.158 1.340
GDS HN5 H H 0.000 -2.405 -0.749 1.847
GDS CA5 C CH1 0.000 -1.900 1.299 1.402
GDS HA5 H H 0.000 -1.538 1.742 0.464
GDS C5 C C 0.000 -1.089 1.832 2.555
GDS O5 O O 0.000 -0.613 2.945 2.498
GDS N4 N NH1 0.000 -0.895 1.071 3.650
GDS HN4 H H 0.000 -1.292 0.144 3.698
GDS CA4 C CH2 0.000 -0.107 1.589 4.772
GDS HA41 H H 0.000 -0.579 2.495 5.159
GDS HA42 H H 0.000 0.903 1.824 4.429
GDS C4 C C 0.000 -0.041 0.551 5.862
GDS OE6 O OC -0.500 0.588 0.791 6.917
GDS OE5 O OC -0.500 -0.614 -0.551 5.712
GDS CB5 C CH2 0.000 -3.372 1.662 1.603
GDS HB51 H H 0.000 -3.476 2.748 1.650
GDS HB52 H H 0.000 -3.731 1.223 2.536
GDS SG5 S S2 0.000 -4.347 1.020 0.216
GDS SG2 S S2 0.000 -3.951 -0.982 0.398
GDS CB2 C CH2 0.000 -5.304 -1.472 1.502
GDS HB21 H H 0.000 -5.226 -0.918 2.440
GDS HB22 H H 0.000 -5.236 -2.543 1.707
GDS CA2 C CH1 0.000 -6.645 -1.162 0.835
GDS HA2 H H 0.000 -6.722 -1.720 -0.109
GDS C2 C C 0.000 -7.769 -1.568 1.753
GDS N3 N NH1 0.000 -8.263 -0.686 2.644
GDS HN3 H H 0.000 -7.881 0.247 2.697
GDS CA3 C CH2 0.000 -9.357 -1.082 3.537
GDS HA31 H H 0.000 -9.038 -1.927 4.150
GDS HA32 H H 0.000 -10.225 -1.372 2.942
GDS C3 C C 0.000 -9.721 0.078 4.427
GDS OE4 O OC -0.500 -10.637 -0.045 5.270
GDS OE3 O OC -0.500 -9.109 1.164 4.323
GDS O2 O O 0.000 -8.227 -2.689 1.691
GDS N2 N NH1 0.000 -6.733 0.274 0.563
GDS HN2 H H 0.000 -6.257 0.932 1.162
GDS CD1 C C 0.000 -7.451 0.717 -0.489
GDS O1 O O 0.000 -8.024 -0.074 -1.208
GDS CG1 C CH2 0.000 -7.543 2.194 -0.770
GDS HG11 H H 0.000 -6.542 2.593 -0.946
GDS HG12 H H 0.000 -7.989 2.701 0.088
GDS CB1 C CH2 0.000 -8.411 2.425 -2.010
GDS HB11 H H 0.000 -9.411 2.024 -1.833
GDS HB12 H H 0.000 -7.963 1.916 -2.867
GDS CA1 C CH1 0.000 -8.503 3.924 -2.296
GDS HA1 H H 0.000 -7.496 4.326 -2.475
GDS N1 N NH2 0.000 -9.105 4.607 -1.142
GDS HN12 H H 0.000 -9.914 5.205 -1.266
GDS HN11 H H 0.000 -8.716 4.485 -0.214
GDS C1 C C 0.000 -9.359 4.152 -3.516
GDS OE1 O OC -0.500 -10.593 4.311 -3.394
GDS OE2 O OC -0.500 -8.833 4.180 -4.651
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
GDS O6 n/a CD6 START
GDS CD6 O6 N5 .
GDS CG6 CD6 CB6 .
GDS HG61 CG6 . .
GDS HG62 CG6 . .
GDS CB6 CG6 CA6 .
GDS HB61 CB6 . .
GDS HB62 CB6 . .
GDS CA6 CB6 C6 .
GDS HA6 CA6 . .
GDS N6 CA6 HN61 .
GDS HN62 N6 . .
GDS HN61 N6 . .
GDS C6 CA6 OE7 .
GDS OE8 C6 . .
GDS OE7 C6 . .
GDS N5 CD6 CA5 .
GDS HN5 N5 . .
GDS CA5 N5 CB5 .
GDS HA5 CA5 . .
GDS C5 CA5 N4 .
GDS O5 C5 . .
GDS N4 C5 CA4 .
GDS HN4 N4 . .
GDS CA4 N4 C4 .
GDS HA41 CA4 . .
GDS HA42 CA4 . .
GDS C4 CA4 OE5 .
GDS OE6 C4 . .
GDS OE5 C4 . .
GDS CB5 CA5 SG5 .
GDS HB51 CB5 . .
GDS HB52 CB5 . .
GDS SG5 CB5 SG2 .
GDS SG2 SG5 CB2 .
GDS CB2 SG2 CA2 .
GDS HB21 CB2 . .
GDS HB22 CB2 . .
GDS CA2 CB2 N2 .
GDS HA2 CA2 . .
GDS C2 CA2 O2 .
GDS N3 C2 CA3 .
GDS HN3 N3 . .
GDS CA3 N3 C3 .
GDS HA31 CA3 . .
GDS HA32 CA3 . .
GDS C3 CA3 OE3 .
GDS OE4 C3 . .
GDS OE3 C3 . .
GDS O2 C2 . .
GDS N2 CA2 CD1 .
GDS HN2 N2 . .
GDS CD1 N2 CG1 .
GDS O1 CD1 . .
GDS CG1 CD1 CB1 .
GDS HG11 CG1 . .
GDS HG12 CG1 . .
GDS CB1 CG1 CA1 .
GDS HB11 CB1 . .
GDS HB12 CB1 . .
GDS CA1 CB1 C1 .
GDS HA1 CA1 . .
GDS N1 CA1 HN11 .
GDS HN12 N1 . .
GDS HN11 N1 . .
GDS C1 CA1 OE2 .
GDS OE1 C1 . .
GDS OE2 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
GDS N1 CA1 single 1.450 0.020
GDS HN11 N1 single 1.010 0.020
GDS HN12 N1 single 1.010 0.020
GDS C1 CA1 single 1.500 0.020
GDS CA1 CB1 single 1.524 0.020
GDS HA1 CA1 single 1.099 0.020
GDS OE1 C1 deloc 1.250 0.020
GDS OE2 C1 deloc 1.250 0.020
GDS CB1 CG1 single 1.524 0.020
GDS HB11 CB1 single 1.092 0.020
GDS HB12 CB1 single 1.092 0.020
GDS CG1 CD1 single 1.510 0.020
GDS HG11 CG1 single 1.092 0.020
GDS HG12 CG1 single 1.092 0.020
GDS O1 CD1 double 1.220 0.020
GDS CD1 N2 single 1.330 0.020
GDS N2 CA2 single 1.450 0.020
GDS HN2 N2 single 1.010 0.020
GDS C2 CA2 single 1.500 0.020
GDS CA2 CB2 single 1.524 0.020
GDS HA2 CA2 single 1.099 0.020
GDS O2 C2 double 1.220 0.020
GDS N3 C2 single 1.330 0.020
GDS CB2 SG2 single 1.762 0.020
GDS HB21 CB2 single 1.092 0.020
GDS HB22 CB2 single 1.092 0.020
GDS SG2 SG5 single 2.000 0.020
GDS CA3 N3 single 1.450 0.020
GDS HN3 N3 single 1.010 0.020
GDS C3 CA3 single 1.510 0.020
GDS HA31 CA3 single 1.092 0.020
GDS HA32 CA3 single 1.092 0.020
GDS OE3 C3 deloc 1.250 0.020
GDS OE4 C3 deloc 1.250 0.020
GDS CA4 N4 single 1.450 0.020
GDS N4 C5 single 1.330 0.020
GDS HN4 N4 single 1.010 0.020
GDS C4 CA4 single 1.510 0.020
GDS HA41 CA4 single 1.092 0.020
GDS HA42 CA4 single 1.092 0.020
GDS OE5 C4 deloc 1.250 0.020
GDS OE6 C4 deloc 1.250 0.020
GDS O5 C5 double 1.220 0.020
GDS C5 CA5 single 1.500 0.020
GDS CA5 N5 single 1.450 0.020
GDS CB5 CA5 single 1.524 0.020
GDS HA5 CA5 single 1.099 0.020
GDS N5 CD6 single 1.330 0.020
GDS HN5 N5 single 1.010 0.020
GDS SG5 CB5 single 1.762 0.020
GDS HB51 CB5 single 1.092 0.020
GDS HB52 CB5 single 1.092 0.020
GDS C6 CA6 single 1.500 0.020
GDS N6 CA6 single 1.450 0.020
GDS CA6 CB6 single 1.524 0.020
GDS HA6 CA6 single 1.099 0.020
GDS OE7 C6 deloc 1.250 0.020
GDS OE8 C6 deloc 1.250 0.020
GDS HN61 N6 single 1.010 0.020
GDS HN62 N6 single 1.010 0.020
GDS CB6 CG6 single 1.524 0.020
GDS HB61 CB6 single 1.092 0.020
GDS HB62 CB6 single 1.092 0.020
GDS CG6 CD6 single 1.510 0.020
GDS HG61 CG6 single 1.092 0.020
GDS HG62 CG6 single 1.092 0.020
GDS CD6 O6 double 1.220 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
GDS O6 CD6 CG6 120.500 3.000
GDS O6 CD6 N5 123.000 3.000
GDS CG6 CD6 N5 116.500 3.000
GDS CD6 CG6 HG61 109.470 3.000
GDS CD6 CG6 HG62 109.470 3.000
GDS CD6 CG6 CB6 109.470 3.000
GDS HG61 CG6 HG62 107.900 3.000
GDS HG61 CG6 CB6 109.470 3.000
GDS HG62 CG6 CB6 109.470 3.000
GDS CG6 CB6 HB61 109.470 3.000
GDS CG6 CB6 HB62 109.470 3.000
GDS CG6 CB6 CA6 111.000 3.000
GDS HB61 CB6 HB62 107.900 3.000
GDS HB61 CB6 CA6 109.470 3.000
GDS HB62 CB6 CA6 109.470 3.000
GDS CB6 CA6 HA6 108.340 3.000
GDS CB6 CA6 N6 109.470 3.000
GDS CB6 CA6 C6 109.470 3.000
GDS HA6 CA6 N6 109.470 3.000
GDS HA6 CA6 C6 108.810 3.000
GDS N6 CA6 C6 109.470 3.000
GDS CA6 N6 HN62 120.000 3.000
GDS CA6 N6 HN61 120.000 3.000
GDS HN62 N6 HN61 120.000 3.000
GDS CA6 C6 OE8 118.500 3.000
GDS CA6 C6 OE7 118.500 3.000
GDS OE8 C6 OE7 123.000 3.000
GDS CD6 N5 HN5 120.000 3.000
GDS CD6 N5 CA5 121.500 3.000
GDS HN5 N5 CA5 118.500 3.000
GDS N5 CA5 HA5 108.550 3.000
GDS N5 CA5 C5 111.600 3.000
GDS N5 CA5 CB5 110.000 3.000
GDS HA5 CA5 C5 108.810 3.000
GDS HA5 CA5 CB5 108.340 3.000
GDS C5 CA5 CB5 109.470 3.000
GDS CA5 C5 O5 120.500 3.000
GDS CA5 C5 N4 116.500 3.000
GDS O5 C5 N4 123.000 3.000
GDS C5 N4 HN4 120.000 3.000
GDS C5 N4 CA4 121.500 3.000
GDS HN4 N4 CA4 118.500 3.000
GDS N4 CA4 HA41 109.470 3.000
GDS N4 CA4 HA42 109.470 3.000
GDS N4 CA4 C4 111.600 3.000
GDS HA41 CA4 HA42 107.900 3.000
GDS HA41 CA4 C4 109.470 3.000
GDS HA42 CA4 C4 109.470 3.000
GDS CA4 C4 OE6 118.500 3.000
GDS CA4 C4 OE5 118.500 3.000
GDS OE6 C4 OE5 123.000 3.000
GDS CA5 CB5 HB51 109.470 3.000
GDS CA5 CB5 HB52 109.470 3.000
GDS CA5 CB5 SG5 109.500 3.000
GDS HB51 CB5 HB52 107.900 3.000
GDS HB51 CB5 SG5 109.500 3.000
GDS HB52 CB5 SG5 109.500 3.000
GDS CB5 SG5 SG2 100.030 3.000
GDS SG5 SG2 CB2 100.034 3.000
GDS SG2 CB2 HB21 109.500 3.000
GDS SG2 CB2 HB22 109.500 3.000
GDS SG2 CB2 CA2 109.500 3.000
GDS HB21 CB2 HB22 107.900 3.000
GDS HB21 CB2 CA2 109.470 3.000
GDS HB22 CB2 CA2 109.470 3.000
GDS CB2 CA2 HA2 108.340 3.000
GDS CB2 CA2 C2 109.470 3.000
GDS CB2 CA2 N2 110.000 3.000
GDS HA2 CA2 C2 108.810 3.000
GDS HA2 CA2 N2 108.550 3.000
GDS C2 CA2 N2 111.600 3.000
GDS CA2 C2 N3 116.500 3.000
GDS CA2 C2 O2 120.500 3.000
GDS N3 C2 O2 123.000 3.000
GDS C2 N3 HN3 120.000 3.000
GDS C2 N3 CA3 121.500 3.000
GDS HN3 N3 CA3 118.500 3.000
GDS N3 CA3 HA31 109.470 3.000
GDS N3 CA3 HA32 109.470 3.000
GDS N3 CA3 C3 111.600 3.000
GDS HA31 CA3 HA32 107.900 3.000
GDS HA31 CA3 C3 109.470 3.000
GDS HA32 CA3 C3 109.470 3.000
GDS CA3 C3 OE4 118.500 3.000
GDS CA3 C3 OE3 118.500 3.000
GDS OE4 C3 OE3 123.000 3.000
GDS CA2 N2 HN2 118.500 3.000
GDS CA2 N2 CD1 121.500 3.000
GDS HN2 N2 CD1 120.000 3.000
GDS N2 CD1 O1 123.000 3.000
GDS N2 CD1 CG1 116.500 3.000
GDS O1 CD1 CG1 120.500 3.000
GDS CD1 CG1 HG11 109.470 3.000
GDS CD1 CG1 HG12 109.470 3.000
GDS CD1 CG1 CB1 109.470 3.000
GDS HG11 CG1 HG12 107.900 3.000
GDS HG11 CG1 CB1 109.470 3.000
GDS HG12 CG1 CB1 109.470 3.000
GDS CG1 CB1 HB11 109.470 3.000
GDS CG1 CB1 HB12 109.470 3.000
GDS CG1 CB1 CA1 111.000 3.000
GDS HB11 CB1 HB12 107.900 3.000
GDS HB11 CB1 CA1 109.470 3.000
GDS HB12 CB1 CA1 109.470 3.000
GDS CB1 CA1 HA1 108.340 3.000
GDS CB1 CA1 N1 109.470 3.000
GDS CB1 CA1 C1 109.470 3.000
GDS HA1 CA1 N1 109.470 3.000
GDS HA1 CA1 C1 108.810 3.000
GDS N1 CA1 C1 109.470 3.000
GDS CA1 N1 HN12 120.000 3.000
GDS CA1 N1 HN11 120.000 3.000
GDS HN12 N1 HN11 120.000 3.000
GDS CA1 C1 OE1 118.500 3.000
GDS CA1 C1 OE2 118.500 3.000
GDS OE1 C1 OE2 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
GDS var_1 O6 CD6 CG6 CB6 -0.065 20.000 3
GDS var_2 CD6 CG6 CB6 CA6 -179.966 20.000 3
GDS var_3 CG6 CB6 CA6 C6 -179.994 20.000 3
GDS var_4 CB6 CA6 N6 HN61 -60.076 20.000 1
GDS var_5 CB6 CA6 C6 OE7 90.046 20.000 3
GDS CONST_1 O6 CD6 N5 CA5 0.000 0.000 0
GDS var_6 CD6 N5 CA5 CB5 149.971 20.000 3
GDS var_7 N5 CA5 C5 N4 -30.018 20.000 3
GDS CONST_2 CA5 C5 N4 CA4 180.000 0.000 0
GDS var_8 C5 N4 CA4 C4 -179.977 20.000 3
GDS var_9 N4 CA4 C4 OE5 -0.018 20.000 3
GDS var_10 N5 CA5 CB5 SG5 -59.981 20.000 3
GDS var_11 CA5 CB5 SG5 SG2 59.988 20.000 1
GDS var_12 CB5 SG5 SG2 CB2 90.038 20.000 1
GDS var_13 SG5 SG2 CB2 CA2 59.994 20.000 1
GDS var_14 SG2 CB2 CA2 N2 -60.020 20.000 3
GDS var_15 CB2 CA2 C2 O2 -89.959 20.000 3
GDS CONST_3 CA2 C2 N3 CA3 180.000 0.000 0
GDS var_16 C2 N3 CA3 C3 -179.971 20.000 3
GDS var_17 N3 CA3 C3 OE3 0.038 20.000 3
GDS var_18 CB2 CA2 N2 CD1 150.007 20.000 3
GDS CONST_4 CA2 N2 CD1 CG1 180.000 0.000 0
GDS var_19 N2 CD1 CG1 CB1 -179.997 20.000 3
GDS var_20 CD1 CG1 CB1 CA1 -179.986 20.000 3
GDS var_21 CG1 CB1 CA1 C1 -179.976 20.000 3
GDS var_22 CB1 CA1 N1 HN11 53.740 20.000 1
GDS var_23 CB1 CA1 C1 OE2 -89.992 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
GDS chir_01 CA1 N1 C1 CB1 positiv
GDS chir_02 CA2 N2 C2 CB2 positiv
GDS chir_03 CA5 C5 N5 CB5 negativ
GDS chir_04 CA6 C6 N6 CB6 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
GDS plan-1 N1 0.020
GDS plan-1 CA1 0.020
GDS plan-1 HN11 0.020
GDS plan-1 HN12 0.020
GDS plan-2 C1 0.020
GDS plan-2 CA1 0.020
GDS plan-2 OE1 0.020
GDS plan-2 OE2 0.020
GDS plan-3 CD1 0.020
GDS plan-3 CG1 0.020
GDS plan-3 O1 0.020
GDS plan-3 N2 0.020
GDS plan-3 HN2 0.020
GDS plan-4 N2 0.020
GDS plan-4 CD1 0.020
GDS plan-4 CA2 0.020
GDS plan-4 HN2 0.020
GDS plan-5 C2 0.020
GDS plan-5 CA2 0.020
GDS plan-5 O2 0.020
GDS plan-5 N3 0.020
GDS plan-5 HN3 0.020
GDS plan-6 N3 0.020
GDS plan-6 C2 0.020
GDS plan-6 CA3 0.020
GDS plan-6 HN3 0.020
GDS plan-7 C3 0.020
GDS plan-7 CA3 0.020
GDS plan-7 OE3 0.020
GDS plan-7 OE4 0.020
GDS plan-8 N4 0.020
GDS plan-8 CA4 0.020
GDS plan-8 C5 0.020
GDS plan-8 HN4 0.020
GDS plan-9 C4 0.020
GDS plan-9 CA4 0.020
GDS plan-9 OE5 0.020
GDS plan-9 OE6 0.020
GDS plan-10 C5 0.020
GDS plan-10 N4 0.020
GDS plan-10 O5 0.020
GDS plan-10 CA5 0.020
GDS plan-10 HN4 0.020
GDS plan-11 N5 0.020
GDS plan-11 CA5 0.020
GDS plan-11 CD6 0.020
GDS plan-11 HN5 0.020
GDS plan-12 C6 0.020
GDS plan-12 CA6 0.020
GDS plan-12 OE7 0.020
GDS plan-12 OE8 0.020
GDS plan-13 N6 0.020
GDS plan-13 CA6 0.020
GDS plan-13 HN61 0.020
GDS plan-13 HN62 0.020
GDS plan-14 CD6 0.020
GDS plan-14 N5 0.020
GDS plan-14 CG6 0.020
GDS plan-14 O6 0.020
GDS plan-14 HN5 0.020
# ------------------------------------------------------
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