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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
DUX DUX '2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DUX
#
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
DUX O2 O O 0.000 0.000 0.000 0.000
DUX C2 C CR6 0.000 0.638 -0.992 -0.293
DUX N3 N NR16 0.000 1.419 -0.979 -1.389
DUX H3 H H 0.000 1.471 -0.123 -1.977
DUX C4 C CR6 0.000 2.134 -2.071 -1.729
DUX O4 O O 0.000 2.836 -2.062 -2.724
DUX C5 C CR16 0.000 2.058 -3.229 -0.919
DUX H5 H H 0.000 2.624 -4.116 -1.176
DUX C6 C CR16 0.000 1.270 -3.214 0.177
DUX H6 H H 0.000 1.200 -4.091 0.809
DUX N1 N NR6 0.000 0.562 -2.084 0.487
DUX "C1'" C CH1 0.000 -0.293 -2.067 1.676
DUX "H1'" H H 0.000 -0.288 -3.049 2.170
DUX "C2'" C CH2 0.000 0.162 -0.961 2.660
DUX "H2'2" H H 0.000 0.488 -0.049 2.156
DUX "H2'1" H H 0.000 0.944 -1.295 3.346
DUX "O4'" O O2 0.000 -1.641 -1.679 1.333
DUX "C4'" C CH1 0.000 -2.262 -1.198 2.540
DUX "H4'" H H 0.000 -2.798 -2.019 3.038
DUX "C3'" C CH1 0.000 -1.136 -0.677 3.453
DUX "H3'" H H 0.000 -1.251 0.401 3.628
DUX "F3'" F F 0.000 -1.130 -1.371 4.668
DUX "C5'" C CH2 0.000 -3.237 -0.068 2.207
DUX "H5'1" H H 0.000 -2.699 0.740 1.707
DUX "H5'2" H H 0.000 -3.684 0.310 3.129
DUX "O5'" O O2 0.000 -4.264 -0.564 1.346
DUX C17 C CT 0.000 -5.196 0.504 1.160
DUX C18 C CR6 0.000 -6.231 0.094 0.144
DUX C23 C CR16 0.000 -7.423 0.788 0.053
DUX H23 H H 0.000 -7.614 1.624 0.714
DUX C22 C CR16 0.000 -8.371 0.415 -0.882
DUX H22 H H 0.000 -9.302 0.963 -0.958
DUX C21 C CR16 0.000 -8.131 -0.659 -1.720
DUX H21 H H 0.000 -8.874 -0.953 -2.450
DUX C20 C CR16 0.000 -6.940 -1.356 -1.625
DUX H20 H H 0.000 -6.752 -2.198 -2.280
DUX C19 C CR16 0.000 -5.991 -0.980 -0.694
DUX H19 H H 0.000 -5.058 -1.525 -0.620
DUX C24 C CR6 0.000 -4.466 1.726 0.667
DUX C29 C CR16 0.000 -3.892 2.599 1.571
DUX H29 H H 0.000 -3.970 2.405 2.634
DUX C28 C CR16 0.000 -3.219 3.718 1.122
DUX H28 H H 0.000 -2.764 4.398 1.831
DUX C27 C CR16 0.000 -3.128 3.970 -0.234
DUX H27 H H 0.000 -2.603 4.849 -0.588
DUX C26 C CR16 0.000 -3.706 3.100 -1.139
DUX H26 H H 0.000 -3.635 3.298 -2.202
DUX C25 C CR16 0.000 -4.377 1.979 -0.688
DUX H25 H H 0.000 -4.831 1.298 -1.397
DUX C30 C CR6 0.000 -5.874 0.815 2.468
DUX C35 C CR16 0.000 -6.450 2.054 2.670
DUX H35 H H 0.000 -6.412 2.803 1.888
DUX C34 C CR16 0.000 -7.076 2.339 3.869
DUX H34 H H 0.000 -7.534 3.308 4.024
DUX C33 C CR16 0.000 -7.116 1.388 4.871
DUX H33 H H 0.000 -7.602 1.613 5.812
DUX C32 C CR16 0.000 -6.535 0.149 4.670
DUX H32 H H 0.000 -6.567 -0.597 5.455
DUX C31 C CR16 0.000 -5.914 -0.137 3.469
DUX H31 H H 0.000 -5.459 -1.107 3.313
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
DUX O2 n/a C2 START
DUX C2 O2 N3 .
DUX N3 C2 C4 .
DUX H3 N3 . .
DUX C4 N3 C5 .
DUX O4 C4 . .
DUX C5 C4 C6 .
DUX H5 C5 . .
DUX C6 C5 N1 .
DUX H6 C6 . .
DUX N1 C6 "C1'" .
DUX "C1'" N1 "O4'" .
DUX "H1'" "C1'" . .
DUX "C2'" "C1'" "H2'1" .
DUX "H2'2" "C2'" . .
DUX "H2'1" "C2'" . .
DUX "O4'" "C1'" "C4'" .
DUX "C4'" "O4'" "C5'" .
DUX "H4'" "C4'" . .
DUX "C3'" "C4'" "F3'" .
DUX "H3'" "C3'" . .
DUX "F3'" "C3'" . .
DUX "C5'" "C4'" "O5'" .
DUX "H5'1" "C5'" . .
DUX "H5'2" "C5'" . .
DUX "O5'" "C5'" C17 .
DUX C17 "O5'" C30 .
DUX C18 C17 C23 .
DUX C23 C18 C22 .
DUX H23 C23 . .
DUX C22 C23 C21 .
DUX H22 C22 . .
DUX C21 C22 C20 .
DUX H21 C21 . .
DUX C20 C21 C19 .
DUX H20 C20 . .
DUX C19 C20 H19 .
DUX H19 C19 . .
DUX C24 C17 C29 .
DUX C29 C24 C28 .
DUX H29 C29 . .
DUX C28 C29 C27 .
DUX H28 C28 . .
DUX C27 C28 C26 .
DUX H27 C27 . .
DUX C26 C27 C25 .
DUX H26 C26 . .
DUX C25 C26 H25 .
DUX H25 C25 . .
DUX C30 C17 C35 .
DUX C35 C30 C34 .
DUX H35 C35 . .
DUX C34 C35 C33 .
DUX H34 C34 . .
DUX C33 C34 C32 .
DUX H33 C33 . .
DUX C32 C33 C31 .
DUX H32 C32 . .
DUX C31 C32 H31 .
DUX H31 C31 . END
DUX "C3'" "C2'" . ADD
DUX N1 C2 . ADD
DUX C30 C31 . ADD
DUX C24 C25 . ADD
DUX C18 C19 . 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
DUX "F3'" "C3'" single 1.370 0.020
DUX "C3'" "C2'" single 1.524 0.020
DUX "C3'" "C4'" single 1.524 0.020
DUX "H3'" "C3'" single 1.099 0.020
DUX "C2'" "C1'" single 1.524 0.020
DUX "H2'1" "C2'" single 1.092 0.020
DUX "H2'2" "C2'" single 1.092 0.020
DUX "C1'" N1 single 1.465 0.020
DUX "O4'" "C1'" single 1.426 0.020
DUX "H1'" "C1'" single 1.099 0.020
DUX N1 C2 single 1.410 0.020
DUX N1 C6 single 1.337 0.020
DUX N3 C2 single 1.337 0.020
DUX C2 O2 double 1.250 0.020
DUX C4 N3 single 1.337 0.020
DUX H3 N3 single 1.040 0.020
DUX C5 C4 single 1.390 0.020
DUX O4 C4 double 1.250 0.020
DUX C6 C5 double 1.390 0.020
DUX H5 C5 single 1.083 0.020
DUX H6 C6 single 1.083 0.020
DUX "C4'" "O4'" single 1.426 0.020
DUX "C5'" "C4'" single 1.524 0.020
DUX "H4'" "C4'" single 1.099 0.020
DUX "O5'" "C5'" single 1.426 0.020
DUX "H5'1" "C5'" single 1.092 0.020
DUX "H5'2" "C5'" single 1.092 0.020
DUX C17 "O5'" single 1.426 0.020
DUX C30 C17 single 1.500 0.020
DUX C24 C17 single 1.500 0.020
DUX C18 C17 single 1.500 0.020
DUX C30 C31 double 1.390 0.020
DUX C35 C30 single 1.390 0.020
DUX C31 C32 single 1.390 0.020
DUX H31 C31 single 1.083 0.020
DUX C32 C33 double 1.390 0.020
DUX H32 C32 single 1.083 0.020
DUX C33 C34 single 1.390 0.020
DUX H33 C33 single 1.083 0.020
DUX C34 C35 double 1.390 0.020
DUX H34 C34 single 1.083 0.020
DUX H35 C35 single 1.083 0.020
DUX C24 C25 double 1.390 0.020
DUX C29 C24 single 1.390 0.020
DUX C25 C26 single 1.390 0.020
DUX H25 C25 single 1.083 0.020
DUX C26 C27 double 1.390 0.020
DUX H26 C26 single 1.083 0.020
DUX C27 C28 single 1.390 0.020
DUX H27 C27 single 1.083 0.020
DUX C28 C29 double 1.390 0.020
DUX H28 C28 single 1.083 0.020
DUX H29 C29 single 1.083 0.020
DUX C18 C19 double 1.390 0.020
DUX C23 C18 single 1.390 0.020
DUX C19 C20 single 1.390 0.020
DUX H19 C19 single 1.083 0.020
DUX C20 C21 double 1.390 0.020
DUX H20 C20 single 1.083 0.020
DUX C21 C22 single 1.390 0.020
DUX H21 C21 single 1.083 0.020
DUX C22 C23 double 1.390 0.020
DUX H22 C22 single 1.083 0.020
DUX H23 C23 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
DUX O2 C2 N3 120.000 3.000
DUX O2 C2 N1 120.000 3.000
DUX N3 C2 N1 120.000 3.000
DUX C2 N3 H3 120.000 3.000
DUX C2 N3 C4 120.000 3.000
DUX H3 N3 C4 120.000 3.000
DUX N3 C4 O4 120.000 3.000
DUX N3 C4 C5 120.000 3.000
DUX O4 C4 C5 120.000 3.000
DUX C4 C5 H5 120.000 3.000
DUX C4 C5 C6 120.000 3.000
DUX H5 C5 C6 120.000 3.000
DUX C5 C6 H6 120.000 3.000
DUX C5 C6 N1 120.000 3.000
DUX H6 C6 N1 120.000 3.000
DUX C6 N1 "C1'" 120.000 3.000
DUX C6 N1 C2 120.000 3.000
DUX "C1'" N1 C2 120.000 3.000
DUX N1 "C1'" "H1'" 109.470 3.000
DUX N1 "C1'" "C2'" 109.470 3.000
DUX N1 "C1'" "O4'" 109.470 3.000
DUX "H1'" "C1'" "C2'" 108.340 3.000
DUX "H1'" "C1'" "O4'" 109.470 3.000
DUX "C2'" "C1'" "O4'" 109.470 3.000
DUX "C1'" "C2'" "H2'2" 109.470 3.000
DUX "C1'" "C2'" "H2'1" 109.470 3.000
DUX "C1'" "C2'" "C3'" 111.000 3.000
DUX "H2'2" "C2'" "H2'1" 107.900 3.000
DUX "H2'2" "C2'" "C3'" 109.470 3.000
DUX "H2'1" "C2'" "C3'" 109.470 3.000
DUX "C1'" "O4'" "C4'" 111.800 3.000
DUX "O4'" "C4'" "H4'" 109.470 3.000
DUX "O4'" "C4'" "C3'" 109.470 3.000
DUX "O4'" "C4'" "C5'" 109.470 3.000
DUX "H4'" "C4'" "C3'" 108.340 3.000
DUX "H4'" "C4'" "C5'" 108.340 3.000
DUX "C3'" "C4'" "C5'" 111.000 3.000
DUX "C4'" "C3'" "H3'" 108.340 3.000
DUX "C4'" "C3'" "F3'" 109.500 3.000
DUX "C4'" "C3'" "C2'" 111.000 3.000
DUX "H3'" "C3'" "F3'" 109.500 3.000
DUX "H3'" "C3'" "C2'" 108.340 3.000
DUX "F3'" "C3'" "C2'" 109.500 3.000
DUX "C4'" "C5'" "H5'1" 109.470 3.000
DUX "C4'" "C5'" "H5'2" 109.470 3.000
DUX "C4'" "C5'" "O5'" 109.470 3.000
DUX "H5'1" "C5'" "H5'2" 107.900 3.000
DUX "H5'1" "C5'" "O5'" 109.470 3.000
DUX "H5'2" "C5'" "O5'" 109.470 3.000
DUX "C5'" "O5'" C17 111.800 3.000
DUX "O5'" C17 C18 109.500 3.000
DUX "O5'" C17 C24 109.500 3.000
DUX "O5'" C17 C30 109.500 3.000
DUX C18 C17 C24 109.500 3.000
DUX C18 C17 C30 109.500 3.000
DUX C24 C17 C30 109.500 3.000
DUX C17 C18 C23 120.000 3.000
DUX C17 C18 C19 120.000 3.000
DUX C23 C18 C19 120.000 3.000
DUX C18 C23 H23 120.000 3.000
DUX C18 C23 C22 120.000 3.000
DUX H23 C23 C22 120.000 3.000
DUX C23 C22 H22 120.000 3.000
DUX C23 C22 C21 120.000 3.000
DUX H22 C22 C21 120.000 3.000
DUX C22 C21 H21 120.000 3.000
DUX C22 C21 C20 120.000 3.000
DUX H21 C21 C20 120.000 3.000
DUX C21 C20 H20 120.000 3.000
DUX C21 C20 C19 120.000 3.000
DUX H20 C20 C19 120.000 3.000
DUX C20 C19 H19 120.000 3.000
DUX C20 C19 C18 120.000 3.000
DUX H19 C19 C18 120.000 3.000
DUX C17 C24 C29 120.000 3.000
DUX C17 C24 C25 120.000 3.000
DUX C29 C24 C25 120.000 3.000
DUX C24 C29 H29 120.000 3.000
DUX C24 C29 C28 120.000 3.000
DUX H29 C29 C28 120.000 3.000
DUX C29 C28 H28 120.000 3.000
DUX C29 C28 C27 120.000 3.000
DUX H28 C28 C27 120.000 3.000
DUX C28 C27 H27 120.000 3.000
DUX C28 C27 C26 120.000 3.000
DUX H27 C27 C26 120.000 3.000
DUX C27 C26 H26 120.000 3.000
DUX C27 C26 C25 120.000 3.000
DUX H26 C26 C25 120.000 3.000
DUX C26 C25 H25 120.000 3.000
DUX C26 C25 C24 120.000 3.000
DUX H25 C25 C24 120.000 3.000
DUX C17 C30 C35 120.000 3.000
DUX C17 C30 C31 120.000 3.000
DUX C35 C30 C31 120.000 3.000
DUX C30 C35 H35 120.000 3.000
DUX C30 C35 C34 120.000 3.000
DUX H35 C35 C34 120.000 3.000
DUX C35 C34 H34 120.000 3.000
DUX C35 C34 C33 120.000 3.000
DUX H34 C34 C33 120.000 3.000
DUX C34 C33 H33 120.000 3.000
DUX C34 C33 C32 120.000 3.000
DUX H33 C33 C32 120.000 3.000
DUX C33 C32 H32 120.000 3.000
DUX C33 C32 C31 120.000 3.000
DUX H32 C32 C31 120.000 3.000
DUX C32 C31 H31 120.000 3.000
DUX C32 C31 C30 120.000 3.000
DUX H31 C31 C30 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
DUX CONST_1 O2 C2 N3 C4 180.000 0.000 0
DUX CONST_2 C2 N3 C4 C5 0.000 0.000 0
DUX CONST_3 N3 C4 C5 C6 0.000 0.000 0
DUX CONST_4 C4 C5 C6 N1 0.000 0.000 0
DUX CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
DUX CONST_6 C6 N1 C2 O2 180.000 0.000 0
DUX var_1 C6 N1 "C1'" "O4'" -125.836 20.000 1
DUX var_2 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
DUX var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
DUX var_4 "C1'" "O4'" "C4'" "C5'" 150.000 20.000 1
DUX var_5 "O4'" "C4'" "C3'" "F3'" -120.000 20.000 3
DUX var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
DUX var_7 "O4'" "C4'" "C5'" "O5'" 61.508 20.000 3
DUX var_8 "C4'" "C5'" "O5'" C17 175.450 20.000 1
DUX var_9 "C5'" "O5'" C17 C30 -65.936 20.000 1
DUX var_10 "O5'" C17 C18 C23 162.657 20.000 1
DUX CONST_7 C17 C18 C19 C20 180.000 0.000 0
DUX CONST_8 C17 C18 C23 C22 180.000 0.000 0
DUX CONST_9 C18 C23 C22 C21 0.000 0.000 0
DUX CONST_10 C23 C22 C21 C20 0.000 0.000 0
DUX CONST_11 C22 C21 C20 C19 0.000 0.000 0
DUX CONST_12 C21 C20 C19 C18 0.000 0.000 0
DUX var_11 "O5'" C17 C24 C29 -86.434 20.000 1
DUX CONST_13 C17 C24 C25 C26 180.000 0.000 0
DUX CONST_14 C17 C24 C29 C28 180.000 0.000 0
DUX CONST_15 C24 C29 C28 C27 0.000 0.000 0
DUX CONST_16 C29 C28 C27 C26 0.000 0.000 0
DUX CONST_17 C28 C27 C26 C25 0.000 0.000 0
DUX CONST_18 C27 C26 C25 C24 0.000 0.000 0
DUX var_12 "O5'" C17 C30 C35 157.805 20.000 1
DUX CONST_19 C17 C30 C31 C32 180.000 0.000 0
DUX CONST_20 C17 C30 C35 C34 180.000 0.000 0
DUX CONST_21 C30 C35 C34 C33 0.000 0.000 0
DUX CONST_22 C35 C34 C33 C32 0.000 0.000 0
DUX CONST_23 C34 C33 C32 C31 0.000 0.000 0
DUX CONST_24 C33 C32 C31 C30 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
DUX chir_01 "C3'" "F3'" "C2'" "C4'" negativ
DUX chir_02 "C1'" "C2'" N1 "O4'" positiv
DUX chir_03 "C4'" "C3'" "O4'" "C5'" positiv
DUX chir_04 C17 "O5'" C30 C24 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
DUX plan-1 N1 0.020
DUX plan-1 "C1'" 0.020
DUX plan-1 C2 0.020
DUX plan-1 C6 0.020
DUX plan-1 N3 0.020
DUX plan-1 C4 0.020
DUX plan-1 C5 0.020
DUX plan-1 O2 0.020
DUX plan-1 H3 0.020
DUX plan-1 O4 0.020
DUX plan-1 H5 0.020
DUX plan-1 H6 0.020
DUX plan-2 C30 0.020
DUX plan-2 C17 0.020
DUX plan-2 C31 0.020
DUX plan-2 C35 0.020
DUX plan-2 C32 0.020
DUX plan-2 C33 0.020
DUX plan-2 C34 0.020
DUX plan-2 H31 0.020
DUX plan-2 H32 0.020
DUX plan-2 H33 0.020
DUX plan-2 H34 0.020
DUX plan-2 H35 0.020
DUX plan-3 C24 0.020
DUX plan-3 C17 0.020
DUX plan-3 C25 0.020
DUX plan-3 C29 0.020
DUX plan-3 C26 0.020
DUX plan-3 C27 0.020
DUX plan-3 C28 0.020
DUX plan-3 H25 0.020
DUX plan-3 H26 0.020
DUX plan-3 H27 0.020
DUX plan-3 H28 0.020
DUX plan-3 H29 0.020
DUX plan-4 C18 0.020
DUX plan-4 C17 0.020
DUX plan-4 C19 0.020
DUX plan-4 C23 0.020
DUX plan-4 C20 0.020
DUX plan-4 C21 0.020
DUX plan-4 C22 0.020
DUX plan-4 H19 0.020
DUX plan-4 H20 0.020
DUX plan-4 H21 0.020
DUX plan-4 H22 0.020
DUX plan-4 H23 0.020
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