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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
DI4 DI4 'AC-(D)PHE-PRO-BOROHOMOLYS-OH ' non-polymer 67 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI4
#
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
DI4 O4 O O 0.000 0.000 0.000 0.000
DI4 C15 C C 0.000 -0.067 1.203 0.131
DI4 C16 C CH3 0.000 0.837 2.101 -0.675
DI4 H163 H H 0.000 0.251 2.748 -1.275
DI4 H162 H H 0.000 1.439 2.677 -0.021
DI4 H161 H H 0.000 1.459 1.511 -1.298
DI4 N3 N NH1 0.000 -0.949 1.739 0.999
DI4 HN3 H H 0.000 -1.003 2.741 1.109
DI4 C14 C CH1 0.000 -1.827 0.866 1.781
DI4 H14 H H 0.000 -2.471 1.480 2.427
DI4 C13 C CH2 0.000 -0.978 -0.067 2.647
DI4 H131 H H 0.000 -0.339 -0.676 2.005
DI4 H132 H H 0.000 -1.633 -0.718 3.229
DI4 C21 C CR6 0.000 -0.123 0.751 3.579
DI4 C20 C CR16 0.000 -0.598 1.098 4.829
DI4 H20 H H 0.000 -1.586 0.782 5.139
DI4 C19 C CR16 0.000 0.187 1.849 5.684
DI4 H19 H H 0.000 -0.186 2.122 6.663
DI4 C18 C CR16 0.000 1.449 2.251 5.289
DI4 H18 H H 0.000 2.064 2.839 5.958
DI4 C22 C CR16 0.000 1.141 1.149 3.186
DI4 H22 H H 0.000 1.517 0.870 2.209
DI4 C17 C CR16 0.000 1.925 1.902 4.039
DI4 H17 H H 0.000 2.913 2.220 3.728
DI4 C12 C C 0.000 -2.683 0.049 0.849
DI4 O3 O O 0.000 -2.265 -0.256 -0.247
DI4 N2 N N 0.000 -3.913 -0.343 1.235
DI4 C11 C CH2 0.000 -4.543 -0.044 2.533
DI4 H111 H H 0.000 -5.043 0.927 2.525
DI4 H112 H H 0.000 -3.818 -0.072 3.350
DI4 C10 C CH2 0.000 -5.593 -1.165 2.733
DI4 H101 H H 0.000 -6.421 -0.870 3.381
DI4 H102 H H 0.000 -5.161 -2.099 3.099
DI4 C9 C CH2 0.000 -6.113 -1.366 1.287
DI4 H92 H H 0.000 -6.880 -0.639 1.012
DI4 H91 H H 0.000 -6.493 -2.376 1.115
DI4 C7 C CH1 0.000 -4.852 -1.136 0.427
DI4 H7 H H 0.000 -4.397 -2.102 0.168
DI4 C8 C C 0.000 -5.217 -0.391 -0.830
DI4 O2 O O 0.000 -4.736 0.700 -1.050
DI4 N N NH1 0.000 -6.077 -0.938 -1.711
DI4 HN H H 0.000 -6.477 -1.847 -1.529
DI4 C C CH1 0.000 -6.433 -0.214 -2.934
DI4 H H H 0.000 -5.590 0.419 -3.243
DI4 B1 B B 0.000 -7.690 0.685 -2.663
DI4 O1 O OH1 0.000 -7.607 2.092 -2.832
DI4 HO1 H H 0.000 -6.777 2.461 -3.109
DI4 O O OH1 0.000 -8.912 0.091 -2.249
DI4 HO H H 0.000 -9.656 0.660 -2.093
DI4 C2 C CH2 0.000 -6.752 -1.216 -4.046
DI4 H21 H H 0.000 -7.589 -1.845 -3.738
DI4 H22A H H 0.000 -5.877 -1.841 -4.233
DI4 C3 C CH2 0.000 -7.123 -0.461 -5.323
DI4 H31 H H 0.000 -6.285 0.169 -5.628
DI4 H32 H H 0.000 -7.997 0.166 -5.132
DI4 C4 C CH2 0.000 -7.443 -1.461 -6.434
DI4 H41 H H 0.000 -8.281 -2.090 -6.126
DI4 H42 H H 0.000 -6.568 -2.088 -6.621
DI4 C5 C CH2 0.000 -7.813 -0.706 -7.711
DI4 H51 H H 0.000 -6.975 -0.077 -8.017
DI4 H52 H H 0.000 -8.687 -0.079 -7.522
DI4 C6 C CH2 0.000 -8.133 -1.707 -8.822
DI4 H61 H H 0.000 -8.971 -2.336 -8.515
DI4 H62 H H 0.000 -7.259 -2.334 -9.010
DI4 N1 N NH2 0.000 -8.488 -0.980 -10.049
DI4 HN12 H H 0.000 -8.493 0.033 -10.060
DI4 HN11 H H 0.000 -8.731 -1.487 -10.892
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
DI4 O4 n/a C15 START
DI4 C15 O4 N3 .
DI4 C16 C15 H161 .
DI4 H163 C16 . .
DI4 H162 C16 . .
DI4 H161 C16 . .
DI4 N3 C15 C14 .
DI4 HN3 N3 . .
DI4 C14 N3 C12 .
DI4 H14 C14 . .
DI4 C13 C14 C21 .
DI4 H131 C13 . .
DI4 H132 C13 . .
DI4 C21 C13 C22 .
DI4 C20 C21 C19 .
DI4 H20 C20 . .
DI4 C19 C20 C18 .
DI4 H19 C19 . .
DI4 C18 C19 H18 .
DI4 H18 C18 . .
DI4 C22 C21 C17 .
DI4 H22 C22 . .
DI4 C17 C22 H17 .
DI4 H17 C17 . .
DI4 C12 C14 N2 .
DI4 O3 C12 . .
DI4 N2 C12 C7 .
DI4 C11 N2 C10 .
DI4 H111 C11 . .
DI4 H112 C11 . .
DI4 C10 C11 C9 .
DI4 H101 C10 . .
DI4 H102 C10 . .
DI4 C9 C10 H91 .
DI4 H92 C9 . .
DI4 H91 C9 . .
DI4 C7 N2 C8 .
DI4 H7 C7 . .
DI4 C8 C7 N .
DI4 O2 C8 . .
DI4 N C8 C .
DI4 HN N . .
DI4 C N C2 .
DI4 H C . .
DI4 B1 C O .
DI4 O1 B1 HO1 .
DI4 HO1 O1 . .
DI4 O B1 HO .
DI4 HO O . .
DI4 C2 C C3 .
DI4 H21 C2 . .
DI4 H22A C2 . .
DI4 C3 C2 C4 .
DI4 H31 C3 . .
DI4 H32 C3 . .
DI4 C4 C3 C5 .
DI4 H41 C4 . .
DI4 H42 C4 . .
DI4 C5 C4 C6 .
DI4 H51 C5 . .
DI4 H52 C5 . .
DI4 C6 C5 N1 .
DI4 H61 C6 . .
DI4 H62 C6 . .
DI4 N1 C6 HN11 .
DI4 HN12 N1 . .
DI4 HN11 N1 . END
DI4 C7 C9 . ADD
DI4 C17 C18 . 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
DI4 B1 C single 1.600 0.020
DI4 O B1 single 1.535 0.020
DI4 O1 B1 single 1.535 0.020
DI4 C2 C single 1.524 0.020
DI4 C N single 1.450 0.020
DI4 H C single 1.099 0.020
DI4 C3 C2 single 1.524 0.020
DI4 H21 C2 single 1.092 0.020
DI4 H22A C2 single 1.092 0.020
DI4 C4 C3 single 1.524 0.020
DI4 H31 C3 single 1.092 0.020
DI4 H32 C3 single 1.092 0.020
DI4 C5 C4 single 1.524 0.020
DI4 H41 C4 single 1.092 0.020
DI4 H42 C4 single 1.092 0.020
DI4 C6 C5 single 1.524 0.020
DI4 H51 C5 single 1.092 0.020
DI4 H52 C5 single 1.092 0.020
DI4 N1 C6 single 1.450 0.020
DI4 H61 C6 single 1.092 0.020
DI4 H62 C6 single 1.092 0.020
DI4 C8 C7 single 1.500 0.020
DI4 C7 C9 single 1.524 0.020
DI4 C7 N2 single 1.455 0.020
DI4 H7 C7 single 1.099 0.020
DI4 N C8 single 1.330 0.020
DI4 O2 C8 double 1.220 0.020
DI4 C9 C10 single 1.524 0.020
DI4 H91 C9 single 1.092 0.020
DI4 H92 C9 single 1.092 0.020
DI4 C10 C11 single 1.524 0.020
DI4 H101 C10 single 1.092 0.020
DI4 H102 C10 single 1.092 0.020
DI4 C11 N2 single 1.455 0.020
DI4 H111 C11 single 1.092 0.020
DI4 H112 C11 single 1.092 0.020
DI4 C12 C14 single 1.500 0.020
DI4 N2 C12 single 1.330 0.020
DI4 O3 C12 double 1.220 0.020
DI4 C13 C14 single 1.524 0.020
DI4 C21 C13 single 1.511 0.020
DI4 H131 C13 single 1.092 0.020
DI4 H132 C13 single 1.092 0.020
DI4 C14 N3 single 1.450 0.020
DI4 H14 C14 single 1.099 0.020
DI4 C16 C15 single 1.500 0.020
DI4 N3 C15 single 1.330 0.020
DI4 C15 O4 double 1.220 0.020
DI4 H161 C16 single 1.059 0.020
DI4 H162 C16 single 1.059 0.020
DI4 H163 C16 single 1.059 0.020
DI4 C17 C18 double 1.390 0.020
DI4 C17 C22 single 1.390 0.020
DI4 H17 C17 single 1.083 0.020
DI4 C18 C19 single 1.390 0.020
DI4 H18 C18 single 1.083 0.020
DI4 C19 C20 double 1.390 0.020
DI4 H19 C19 single 1.083 0.020
DI4 C20 C21 single 1.390 0.020
DI4 H20 C20 single 1.083 0.020
DI4 C22 C21 double 1.390 0.020
DI4 H22 C22 single 1.083 0.020
DI4 HN N single 1.010 0.020
DI4 HN11 N1 single 1.010 0.020
DI4 HN12 N1 single 1.010 0.020
DI4 HN3 N3 single 1.010 0.020
DI4 HO O single 0.967 0.020
DI4 HO1 O1 single 0.967 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
DI4 O4 C15 C16 123.000 3.000
DI4 O4 C15 N3 123.000 3.000
DI4 C16 C15 N3 116.500 3.000
DI4 C15 C16 H163 109.470 3.000
DI4 C15 C16 H162 109.470 3.000
DI4 C15 C16 H161 109.470 3.000
DI4 H163 C16 H162 109.470 3.000
DI4 H163 C16 H161 109.470 3.000
DI4 H162 C16 H161 109.470 3.000
DI4 C15 N3 HN3 120.000 3.000
DI4 C15 N3 C14 121.500 3.000
DI4 HN3 N3 C14 118.500 3.000
DI4 N3 C14 H14 108.550 3.000
DI4 N3 C14 C13 110.000 3.000
DI4 N3 C14 C12 111.600 3.000
DI4 H14 C14 C13 108.340 3.000
DI4 H14 C14 C12 108.810 3.000
DI4 C13 C14 C12 109.470 3.000
DI4 C14 C13 H131 109.470 3.000
DI4 C14 C13 H132 109.470 3.000
DI4 C14 C13 C21 109.470 3.000
DI4 H131 C13 H132 107.900 3.000
DI4 H131 C13 C21 109.470 3.000
DI4 H132 C13 C21 109.470 3.000
DI4 C13 C21 C20 120.000 3.000
DI4 C13 C21 C22 120.000 3.000
DI4 C20 C21 C22 120.000 3.000
DI4 C21 C20 H20 120.000 3.000
DI4 C21 C20 C19 120.000 3.000
DI4 H20 C20 C19 120.000 3.000
DI4 C20 C19 H19 120.000 3.000
DI4 C20 C19 C18 120.000 3.000
DI4 H19 C19 C18 120.000 3.000
DI4 C19 C18 H18 120.000 3.000
DI4 C19 C18 C17 120.000 3.000
DI4 H18 C18 C17 120.000 3.000
DI4 C21 C22 H22 120.000 3.000
DI4 C21 C22 C17 120.000 3.000
DI4 H22 C22 C17 120.000 3.000
DI4 C22 C17 H17 120.000 3.000
DI4 C22 C17 C18 120.000 3.000
DI4 H17 C17 C18 120.000 3.000
DI4 C14 C12 O3 120.500 3.000
DI4 C14 C12 N2 116.500 3.000
DI4 O3 C12 N2 123.000 3.000
DI4 C12 N2 C11 127.000 3.000
DI4 C12 N2 C7 121.000 3.000
DI4 C11 N2 C7 112.000 3.000
DI4 N2 C11 H111 109.470 3.000
DI4 N2 C11 H112 109.470 3.000
DI4 N2 C11 C10 105.000 3.000
DI4 H111 C11 H112 107.900 3.000
DI4 H111 C11 C10 109.470 3.000
DI4 H112 C11 C10 109.470 3.000
DI4 C11 C10 H101 109.470 3.000
DI4 C11 C10 H102 109.470 3.000
DI4 C11 C10 C9 111.000 3.000
DI4 H101 C10 H102 107.900 3.000
DI4 H101 C10 C9 109.470 3.000
DI4 H102 C10 C9 109.470 3.000
DI4 C10 C9 H92 109.470 3.000
DI4 C10 C9 H91 109.470 3.000
DI4 C10 C9 C7 111.000 3.000
DI4 H92 C9 H91 107.900 3.000
DI4 H92 C9 C7 109.470 3.000
DI4 H91 C9 C7 109.470 3.000
DI4 N2 C7 H7 109.470 3.000
DI4 N2 C7 C8 111.600 3.000
DI4 N2 C7 C9 105.000 3.000
DI4 H7 C7 C8 108.810 3.000
DI4 H7 C7 C9 108.340 3.000
DI4 C8 C7 C9 109.470 3.000
DI4 C7 C8 O2 120.500 3.000
DI4 C7 C8 N 116.500 3.000
DI4 O2 C8 N 123.000 3.000
DI4 C8 N HN 120.000 3.000
DI4 C8 N C 121.500 3.000
DI4 HN N C 118.500 3.000
DI4 N C H 108.550 3.000
DI4 N C B1 109.500 3.000
DI4 N C C2 110.000 3.000
DI4 H C B1 109.470 3.000
DI4 H C C2 108.340 3.000
DI4 B1 C C2 109.470 3.000
DI4 C B1 O1 120.000 3.000
DI4 C B1 O 120.000 3.000
DI4 O1 B1 O 120.000 3.000
DI4 B1 O1 HO1 120.000 3.000
DI4 B1 O HO 120.000 3.000
DI4 C C2 H21 109.470 3.000
DI4 C C2 H22A 109.470 3.000
DI4 C C2 C3 111.000 3.000
DI4 H21 C2 H22A 107.900 3.000
DI4 H21 C2 C3 109.470 3.000
DI4 H22A C2 C3 109.470 3.000
DI4 C2 C3 H31 109.470 3.000
DI4 C2 C3 H32 109.470 3.000
DI4 C2 C3 C4 111.000 3.000
DI4 H31 C3 H32 107.900 3.000
DI4 H31 C3 C4 109.470 3.000
DI4 H32 C3 C4 109.470 3.000
DI4 C3 C4 H41 109.470 3.000
DI4 C3 C4 H42 109.470 3.000
DI4 C3 C4 C5 111.000 3.000
DI4 H41 C4 H42 107.900 3.000
DI4 H41 C4 C5 109.470 3.000
DI4 H42 C4 C5 109.470 3.000
DI4 C4 C5 H51 109.470 3.000
DI4 C4 C5 H52 109.470 3.000
DI4 C4 C5 C6 111.000 3.000
DI4 H51 C5 H52 107.900 3.000
DI4 H51 C5 C6 109.470 3.000
DI4 H52 C5 C6 109.470 3.000
DI4 C5 C6 H61 109.470 3.000
DI4 C5 C6 H62 109.470 3.000
DI4 C5 C6 N1 109.470 3.000
DI4 H61 C6 H62 107.900 3.000
DI4 H61 C6 N1 109.470 3.000
DI4 H62 C6 N1 109.470 3.000
DI4 C6 N1 HN12 120.000 3.000
DI4 C6 N1 HN11 120.000 3.000
DI4 HN12 N1 HN11 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
DI4 var_1 O4 C15 C16 H161 0.001 20.000 1
DI4 CONST_1 O4 C15 N3 C14 0.000 0.000 0
DI4 var_2 C15 N3 C14 C12 -59.962 20.000 3
DI4 var_3 N3 C14 C13 C21 60.009 20.000 3
DI4 var_4 C14 C13 C21 C22 -90.302 20.000 2
DI4 CONST_2 C13 C21 C20 C19 180.000 0.000 0
DI4 CONST_3 C21 C20 C19 C18 0.000 0.000 0
DI4 CONST_4 C20 C19 C18 C17 0.000 0.000 0
DI4 CONST_5 C13 C21 C22 C17 180.000 0.000 0
DI4 CONST_6 C21 C22 C17 C18 0.000 0.000 0
DI4 CONST_7 C22 C17 C18 C19 0.000 0.000 0
DI4 var_5 N3 C14 C12 N2 -150.014 20.000 3
DI4 CONST_8 C14 C12 N2 C7 180.000 0.000 0
DI4 var_6 C12 N2 C11 C10 -150.000 20.000 1
DI4 var_7 N2 C11 C10 C9 -30.000 20.000 3
DI4 var_8 C11 C10 C9 C7 30.000 20.000 3
DI4 var_9 C12 N2 C7 C8 -60.000 20.000 3
DI4 var_10 N2 C7 C9 C10 -30.000 20.000 3
DI4 var_11 N2 C7 C8 N -179.532 20.000 3
DI4 CONST_9 C7 C8 N C 180.000 0.000 0
DI4 var_12 C8 N C C2 150.017 20.000 3
DI4 var_13 N C B1 O -60.005 20.000 1
DI4 var_14 C B1 O1 HO1 -0.035 20.000 1
DI4 var_15 C B1 O HO -179.939 20.000 1
DI4 var_16 N C C2 C3 -179.991 20.000 3
DI4 var_17 C C2 C3 C4 -179.956 20.000 3
DI4 var_18 C2 C3 C4 C5 -179.965 20.000 3
DI4 var_19 C3 C4 C5 C6 179.991 20.000 3
DI4 var_20 C4 C5 C6 N1 -179.994 20.000 3
DI4 var_21 C5 C6 N1 HN11 -179.996 20.000 1
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
DI4 chir_01 C B1 C2 N positiv
DI4 chir_02 C7 C8 C9 N2 positiv
DI4 chir_03 C14 C12 C13 N3 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
DI4 plan-1 C8 0.020
DI4 plan-1 C7 0.020
DI4 plan-1 N 0.020
DI4 plan-1 O2 0.020
DI4 plan-1 HN 0.020
DI4 plan-2 C12 0.020
DI4 plan-2 C14 0.020
DI4 plan-2 N2 0.020
DI4 plan-2 O3 0.020
DI4 plan-3 C15 0.020
DI4 plan-3 C16 0.020
DI4 plan-3 N3 0.020
DI4 plan-3 O4 0.020
DI4 plan-3 HN3 0.020
DI4 plan-4 C17 0.020
DI4 plan-4 C18 0.020
DI4 plan-4 C22 0.020
DI4 plan-4 H17 0.020
DI4 plan-4 C19 0.020
DI4 plan-4 C20 0.020
DI4 plan-4 C21 0.020
DI4 plan-4 H18 0.020
DI4 plan-4 H19 0.020
DI4 plan-4 H20 0.020
DI4 plan-4 C13 0.020
DI4 plan-4 H22 0.020
DI4 plan-5 N 0.020
DI4 plan-5 C 0.020
DI4 plan-5 C8 0.020
DI4 plan-5 HN 0.020
DI4 plan-6 N1 0.020
DI4 plan-6 C6 0.020
DI4 plan-6 HN11 0.020
DI4 plan-6 HN12 0.020
DI4 plan-7 N2 0.020
DI4 plan-7 C7 0.020
DI4 plan-7 C11 0.020
DI4 plan-7 C12 0.020
DI4 plan-8 N3 0.020
DI4 plan-8 C14 0.020
DI4 plan-8 C15 0.020
DI4 plan-8 HN3 0.020
# ------------------------------------------------------
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