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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
DI3 DI3 'AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-G' non-polymer 67 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI3
#
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
DI3 O4 O O 0.000 0.000 0.000 0.000
DI3 C15 C C 0.000 -0.044 1.198 0.178
DI3 C16 C CH3 0.000 0.830 2.115 -0.639
DI3 H163 H H 0.000 0.223 2.791 -1.184
DI3 H162 H H 0.000 1.472 2.659 0.005
DI3 H161 H H 0.000 1.412 1.541 -1.313
DI3 N4 N NH1 0.000 -0.874 1.711 1.108
DI3 HN4 H H 0.000 -0.911 2.709 1.256
DI3 C14 C CH1 0.000 -1.724 0.821 1.902
DI3 H14 H H 0.000 -2.327 1.417 2.601
DI3 C13 C CH2 0.000 -0.846 -0.153 2.689
DI3 H131 H H 0.000 -0.248 -0.746 1.994
DI3 H132 H H 0.000 -1.480 -0.817 3.280
DI3 C21 C CR6 0.000 0.066 0.620 3.606
DI3 C20 C CR16 0.000 -0.341 0.927 4.890
DI3 H20 H H 0.000 -1.317 0.612 5.237
DI3 C19 C CR16 0.000 0.495 1.637 5.730
DI3 H19 H H 0.000 0.174 1.877 6.737
DI3 C18 C CR16 0.000 1.741 2.039 5.288
DI3 H18 H H 0.000 2.396 2.595 5.946
DI3 C22 C CR16 0.000 1.314 1.018 3.164
DI3 H22 H H 0.000 1.638 0.771 2.161
DI3 C17 C CR16 0.000 2.149 1.731 4.003
DI3 H17 H H 0.000 3.124 2.049 3.654
DI3 C12 C C 0.000 -2.636 0.047 0.986
DI3 O3 O O 0.000 -2.278 -0.222 -0.141
DI3 N3 N N 0.000 -3.850 -0.345 1.418
DI3 C11 C CH2 0.000 -4.411 -0.086 2.757
DI3 H111 H H 0.000 -4.898 0.890 2.809
DI3 H112 H H 0.000 -3.647 -0.152 3.534
DI3 C10 C CH2 0.000 -5.463 -1.203 2.968
DI3 H101 H H 0.000 -6.254 -0.923 3.668
DI3 H102 H H 0.000 -5.025 -2.155 3.277
DI3 C9 C CH2 0.000 -6.059 -1.345 1.542
DI3 H92 H H 0.000 -6.829 -0.599 1.333
DI3 H91 H H 0.000 -6.460 -2.343 1.353
DI3 C7 C CH1 0.000 -4.838 -1.097 0.630
DI3 H7 H H 0.000 -4.409 -2.058 0.314
DI3 C8 C C 0.000 -5.255 -0.302 -0.580
DI3 O2 O O 0.000 -4.772 0.790 -0.783
DI3 N N NH1 0.000 -6.167 -0.807 -1.436
DI3 HN H H 0.000 -6.570 -1.717 -1.265
DI3 C C CH1 0.000 -6.573 -0.035 -2.612
DI3 H H H 0.000 -5.738 0.600 -2.939
DI3 B1 B B 0.000 -7.804 0.868 -2.245
DI3 O1 O OH1 0.000 -7.710 2.279 -2.368
DI3 HO1 H H 0.000 -6.891 2.648 -2.673
DI3 O O OH1 0.000 -9.011 0.273 -1.792
DI3 HO H H 0.000 -9.738 0.844 -1.578
DI3 C2 C CH2 0.000 -6.960 -0.992 -3.741
DI3 H21 H H 0.000 -7.788 -1.624 -3.414
DI3 H22A H H 0.000 -6.103 -1.619 -3.995
DI3 C3 C CH2 0.000 -7.385 -0.185 -4.969
DI3 H31 H H 0.000 -6.556 0.447 -5.294
DI3 H32 H H 0.000 -8.241 0.442 -4.713
DI3 C4 C CH2 0.000 -7.772 -1.142 -6.099
DI3 H41 H H 0.000 -8.601 -1.773 -5.772
DI3 H42 H H 0.000 -6.915 -1.770 -6.352
DI3 C5 C CH2 0.000 -8.197 -0.335 -7.328
DI3 H51 H H 0.000 -7.367 0.296 -7.652
DI3 H52 H H 0.000 -9.053 0.293 -7.072
DI3 C6 C C 0.000 -8.578 -1.277 -8.440
DI3 N2 N NH2 0.000 -8.994 -0.781 -9.647
DI3 HN22 H H 0.000 -9.049 0.223 -9.804
DI3 HN21 H H 0.000 -9.254 -1.407 -10.405
DI3 N1 N N 0.000 -8.513 -2.555 -8.256
DI3 HN1 H H 0.000 -8.753 -3.164 -8.958
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
DI3 O4 n/a C15 START
DI3 C15 O4 N4 .
DI3 C16 C15 H161 .
DI3 H163 C16 . .
DI3 H162 C16 . .
DI3 H161 C16 . .
DI3 N4 C15 C14 .
DI3 HN4 N4 . .
DI3 C14 N4 C12 .
DI3 H14 C14 . .
DI3 C13 C14 C21 .
DI3 H131 C13 . .
DI3 H132 C13 . .
DI3 C21 C13 C22 .
DI3 C20 C21 C19 .
DI3 H20 C20 . .
DI3 C19 C20 C18 .
DI3 H19 C19 . .
DI3 C18 C19 H18 .
DI3 H18 C18 . .
DI3 C22 C21 C17 .
DI3 H22 C22 . .
DI3 C17 C22 H17 .
DI3 H17 C17 . .
DI3 C12 C14 N3 .
DI3 O3 C12 . .
DI3 N3 C12 C7 .
DI3 C11 N3 C10 .
DI3 H111 C11 . .
DI3 H112 C11 . .
DI3 C10 C11 C9 .
DI3 H101 C10 . .
DI3 H102 C10 . .
DI3 C9 C10 H91 .
DI3 H92 C9 . .
DI3 H91 C9 . .
DI3 C7 N3 C8 .
DI3 H7 C7 . .
DI3 C8 C7 N .
DI3 O2 C8 . .
DI3 N C8 C .
DI3 HN N . .
DI3 C N C2 .
DI3 H C . .
DI3 B1 C O .
DI3 O1 B1 HO1 .
DI3 HO1 O1 . .
DI3 O B1 HO .
DI3 HO O . .
DI3 C2 C C3 .
DI3 H21 C2 . .
DI3 H22A C2 . .
DI3 C3 C2 C4 .
DI3 H31 C3 . .
DI3 H32 C3 . .
DI3 C4 C3 C5 .
DI3 H41 C4 . .
DI3 H42 C4 . .
DI3 C5 C4 C6 .
DI3 H51 C5 . .
DI3 H52 C5 . .
DI3 C6 C5 N1 .
DI3 N2 C6 HN21 .
DI3 HN22 N2 . .
DI3 HN21 N2 . .
DI3 N1 C6 HN1 .
DI3 HN1 N1 . END
DI3 C7 C9 . ADD
DI3 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
DI3 B1 C single 1.600 0.020
DI3 O B1 single 1.535 0.020
DI3 O1 B1 single 1.535 0.020
DI3 C2 C single 1.524 0.020
DI3 C N single 1.450 0.020
DI3 H C single 1.099 0.020
DI3 C3 C2 single 1.524 0.020
DI3 H21 C2 single 1.092 0.020
DI3 H22A C2 single 1.092 0.020
DI3 C4 C3 single 1.524 0.020
DI3 H31 C3 single 1.092 0.020
DI3 H32 C3 single 1.092 0.020
DI3 C5 C4 single 1.524 0.020
DI3 H41 C4 single 1.092 0.020
DI3 H42 C4 single 1.092 0.020
DI3 C6 C5 single 1.510 0.020
DI3 H51 C5 single 1.092 0.020
DI3 H52 C5 single 1.092 0.020
DI3 N1 C6 double 1.260 0.020
DI3 N2 C6 single 1.332 0.020
DI3 C8 C7 single 1.500 0.020
DI3 C7 C9 single 1.524 0.020
DI3 C7 N3 single 1.455 0.020
DI3 H7 C7 single 1.099 0.020
DI3 N C8 single 1.330 0.020
DI3 O2 C8 double 1.220 0.020
DI3 C9 C10 single 1.524 0.020
DI3 H91 C9 single 1.092 0.020
DI3 H92 C9 single 1.092 0.020
DI3 C10 C11 single 1.524 0.020
DI3 H101 C10 single 1.092 0.020
DI3 H102 C10 single 1.092 0.020
DI3 C11 N3 single 1.455 0.020
DI3 H111 C11 single 1.092 0.020
DI3 H112 C11 single 1.092 0.020
DI3 C12 C14 single 1.500 0.020
DI3 N3 C12 single 1.330 0.020
DI3 O3 C12 double 1.220 0.020
DI3 C13 C14 single 1.524 0.020
DI3 C21 C13 single 1.511 0.020
DI3 H131 C13 single 1.092 0.020
DI3 H132 C13 single 1.092 0.020
DI3 C14 N4 single 1.450 0.020
DI3 H14 C14 single 1.099 0.020
DI3 C16 C15 single 1.500 0.020
DI3 N4 C15 single 1.330 0.020
DI3 C15 O4 double 1.220 0.020
DI3 H161 C16 single 1.059 0.020
DI3 H162 C16 single 1.059 0.020
DI3 H163 C16 single 1.059 0.020
DI3 C17 C18 double 1.390 0.020
DI3 C17 C22 single 1.390 0.020
DI3 H17 C17 single 1.083 0.020
DI3 C18 C19 single 1.390 0.020
DI3 H18 C18 single 1.083 0.020
DI3 C19 C20 double 1.390 0.020
DI3 H19 C19 single 1.083 0.020
DI3 C20 C21 single 1.390 0.020
DI3 H20 C20 single 1.083 0.020
DI3 C22 C21 double 1.390 0.020
DI3 H22 C22 single 1.083 0.020
DI3 HN N single 1.010 0.020
DI3 HN1 N1 single 0.954 0.020
DI3 HN21 N2 single 1.010 0.020
DI3 HN22 N2 single 1.010 0.020
DI3 HN4 N4 single 1.010 0.020
DI3 HO O single 0.967 0.020
DI3 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
DI3 O4 C15 C16 123.000 3.000
DI3 O4 C15 N4 123.000 3.000
DI3 C16 C15 N4 116.500 3.000
DI3 C15 C16 H163 109.470 3.000
DI3 C15 C16 H162 109.470 3.000
DI3 C15 C16 H161 109.470 3.000
DI3 H163 C16 H162 109.470 3.000
DI3 H163 C16 H161 109.470 3.000
DI3 H162 C16 H161 109.470 3.000
DI3 C15 N4 HN4 120.000 3.000
DI3 C15 N4 C14 121.500 3.000
DI3 HN4 N4 C14 118.500 3.000
DI3 N4 C14 H14 108.550 3.000
DI3 N4 C14 C13 110.000 3.000
DI3 N4 C14 C12 111.600 3.000
DI3 H14 C14 C13 108.340 3.000
DI3 H14 C14 C12 108.810 3.000
DI3 C13 C14 C12 109.470 3.000
DI3 C14 C13 H131 109.470 3.000
DI3 C14 C13 H132 109.470 3.000
DI3 C14 C13 C21 109.470 3.000
DI3 H131 C13 H132 107.900 3.000
DI3 H131 C13 C21 109.470 3.000
DI3 H132 C13 C21 109.470 3.000
DI3 C13 C21 C20 120.000 3.000
DI3 C13 C21 C22 120.000 3.000
DI3 C20 C21 C22 120.000 3.000
DI3 C21 C20 H20 120.000 3.000
DI3 C21 C20 C19 120.000 3.000
DI3 H20 C20 C19 120.000 3.000
DI3 C20 C19 H19 120.000 3.000
DI3 C20 C19 C18 120.000 3.000
DI3 H19 C19 C18 120.000 3.000
DI3 C19 C18 H18 120.000 3.000
DI3 C19 C18 C17 120.000 3.000
DI3 H18 C18 C17 120.000 3.000
DI3 C21 C22 H22 120.000 3.000
DI3 C21 C22 C17 120.000 3.000
DI3 H22 C22 C17 120.000 3.000
DI3 C22 C17 H17 120.000 3.000
DI3 C22 C17 C18 120.000 3.000
DI3 H17 C17 C18 120.000 3.000
DI3 C14 C12 O3 120.500 3.000
DI3 C14 C12 N3 116.500 3.000
DI3 O3 C12 N3 123.000 3.000
DI3 C12 N3 C11 127.000 3.000
DI3 C12 N3 C7 121.000 3.000
DI3 C11 N3 C7 112.000 3.000
DI3 N3 C11 H111 109.470 3.000
DI3 N3 C11 H112 109.470 3.000
DI3 N3 C11 C10 105.000 3.000
DI3 H111 C11 H112 107.900 3.000
DI3 H111 C11 C10 109.470 3.000
DI3 H112 C11 C10 109.470 3.000
DI3 C11 C10 H101 109.470 3.000
DI3 C11 C10 H102 109.470 3.000
DI3 C11 C10 C9 111.000 3.000
DI3 H101 C10 H102 107.900 3.000
DI3 H101 C10 C9 109.470 3.000
DI3 H102 C10 C9 109.470 3.000
DI3 C10 C9 H92 109.470 3.000
DI3 C10 C9 H91 109.470 3.000
DI3 C10 C9 C7 111.000 3.000
DI3 H92 C9 H91 107.900 3.000
DI3 H92 C9 C7 109.470 3.000
DI3 H91 C9 C7 109.470 3.000
DI3 N3 C7 H7 109.470 3.000
DI3 N3 C7 C8 111.600 3.000
DI3 N3 C7 C9 105.000 3.000
DI3 H7 C7 C8 108.810 3.000
DI3 H7 C7 C9 108.340 3.000
DI3 C8 C7 C9 109.470 3.000
DI3 C7 C8 O2 120.500 3.000
DI3 C7 C8 N 116.500 3.000
DI3 O2 C8 N 123.000 3.000
DI3 C8 N HN 120.000 3.000
DI3 C8 N C 121.500 3.000
DI3 HN N C 118.500 3.000
DI3 N C H 108.550 3.000
DI3 N C B1 109.500 3.000
DI3 N C C2 110.000 3.000
DI3 H C B1 109.470 3.000
DI3 H C C2 108.340 3.000
DI3 B1 C C2 109.470 3.000
DI3 C B1 O1 120.000 3.000
DI3 C B1 O 120.000 3.000
DI3 O1 B1 O 120.000 3.000
DI3 B1 O1 HO1 120.000 3.000
DI3 B1 O HO 120.000 3.000
DI3 C C2 H21 109.470 3.000
DI3 C C2 H22A 109.470 3.000
DI3 C C2 C3 111.000 3.000
DI3 H21 C2 H22A 107.900 3.000
DI3 H21 C2 C3 109.470 3.000
DI3 H22A C2 C3 109.470 3.000
DI3 C2 C3 H31 109.470 3.000
DI3 C2 C3 H32 109.470 3.000
DI3 C2 C3 C4 111.000 3.000
DI3 H31 C3 H32 107.900 3.000
DI3 H31 C3 C4 109.470 3.000
DI3 H32 C3 C4 109.470 3.000
DI3 C3 C4 H41 109.470 3.000
DI3 C3 C4 H42 109.470 3.000
DI3 C3 C4 C5 111.000 3.000
DI3 H41 C4 H42 107.900 3.000
DI3 H41 C4 C5 109.470 3.000
DI3 H42 C4 C5 109.470 3.000
DI3 C4 C5 H51 109.470 3.000
DI3 C4 C5 H52 109.470 3.000
DI3 C4 C5 C6 109.470 3.000
DI3 H51 C5 H52 107.900 3.000
DI3 H51 C5 C6 109.470 3.000
DI3 H52 C5 C6 109.470 3.000
DI3 C5 C6 N2 116.500 3.000
DI3 C5 C6 N1 116.500 3.000
DI3 N2 C6 N1 120.000 3.000
DI3 C6 N2 HN22 120.000 3.000
DI3 C6 N2 HN21 120.000 3.000
DI3 HN22 N2 HN21 120.000 3.000
DI3 C6 N1 HN1 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
DI3 var_1 O4 C15 C16 H161 0.026 20.000 1
DI3 CONST_1 O4 C15 N4 C14 0.000 0.000 0
DI3 var_2 C15 N4 C14 C12 -59.982 20.000 3
DI3 var_3 N4 C14 C13 C21 60.018 20.000 3
DI3 var_4 C14 C13 C21 C22 -90.261 20.000 2
DI3 CONST_2 C13 C21 C20 C19 180.000 0.000 0
DI3 CONST_3 C21 C20 C19 C18 0.000 0.000 0
DI3 CONST_4 C20 C19 C18 C17 0.000 0.000 0
DI3 CONST_5 C13 C21 C22 C17 180.000 0.000 0
DI3 CONST_6 C21 C22 C17 C18 0.000 0.000 0
DI3 CONST_7 C22 C17 C18 C19 0.000 0.000 0
DI3 var_5 N4 C14 C12 N3 -150.032 20.000 3
DI3 CONST_8 C14 C12 N3 C7 180.000 0.000 0
DI3 var_6 C12 N3 C11 C10 -150.000 20.000 1
DI3 var_7 N3 C11 C10 C9 -30.000 20.000 3
DI3 var_8 C11 C10 C9 C7 30.000 20.000 3
DI3 var_9 C12 N3 C7 C8 -60.000 20.000 3
DI3 var_10 N3 C7 C9 C10 -30.000 20.000 3
DI3 var_11 N3 C7 C8 N -179.496 20.000 3
DI3 CONST_9 C7 C8 N C 180.000 0.000 0
DI3 var_12 C8 N C C2 149.962 20.000 3
DI3 var_13 N C B1 O -60.056 20.000 1
DI3 var_14 C B1 O1 HO1 -0.083 20.000 1
DI3 var_15 C B1 O HO -179.985 20.000 1
DI3 var_16 N C C2 C3 179.948 20.000 3
DI3 var_17 C C2 C3 C4 180.000 20.000 3
DI3 var_18 C2 C3 C4 C5 -179.964 20.000 3
DI3 var_19 C3 C4 C5 C6 -179.985 20.000 3
DI3 var_20 C4 C5 C6 N1 0.013 20.000 3
DI3 CONST_10 C5 C6 N2 HN21 180.000 0.000 0
DI3 CONST_11 C5 C6 N1 HN1 180.000 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
DI3 chir_01 C B1 C2 N positiv
DI3 chir_02 C7 C8 C9 N3 positiv
DI3 chir_03 C14 C12 C13 N4 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
DI3 plan-1 C6 0.020
DI3 plan-1 C5 0.020
DI3 plan-1 N1 0.020
DI3 plan-1 N2 0.020
DI3 plan-1 HN1 0.020
DI3 plan-1 HN22 0.020
DI3 plan-1 HN21 0.020
DI3 plan-2 C8 0.020
DI3 plan-2 C7 0.020
DI3 plan-2 N 0.020
DI3 plan-2 O2 0.020
DI3 plan-2 HN 0.020
DI3 plan-3 C12 0.020
DI3 plan-3 C14 0.020
DI3 plan-3 N3 0.020
DI3 plan-3 O3 0.020
DI3 plan-4 C15 0.020
DI3 plan-4 C16 0.020
DI3 plan-4 N4 0.020
DI3 plan-4 O4 0.020
DI3 plan-4 HN4 0.020
DI3 plan-5 C17 0.020
DI3 plan-5 C18 0.020
DI3 plan-5 C22 0.020
DI3 plan-5 H17 0.020
DI3 plan-5 C19 0.020
DI3 plan-5 C20 0.020
DI3 plan-5 C21 0.020
DI3 plan-5 H18 0.020
DI3 plan-5 H19 0.020
DI3 plan-5 H20 0.020
DI3 plan-5 C13 0.020
DI3 plan-5 H22 0.020
DI3 plan-6 N 0.020
DI3 plan-6 C 0.020
DI3 plan-6 C8 0.020
DI3 plan-6 HN 0.020
DI3 plan-7 N2 0.020
DI3 plan-7 C6 0.020
DI3 plan-7 HN21 0.020
DI3 plan-7 HN22 0.020
DI3 plan-8 N3 0.020
DI3 plan-8 C7 0.020
DI3 plan-8 C11 0.020
DI3 plan-8 C12 0.020
DI3 plan-9 N4 0.020
DI3 plan-9 C14 0.020
DI3 plan-9 C15 0.020
DI3 plan-9 HN4 0.020
# ------------------------------------------------------
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