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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
DP7 DP7 'AC-(D)PHE-PRO-BOROARG-OH ' non-polymer 66 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP7
#
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
DP7 O5 O O 0.000 0.000 0.000 0.000
DP7 C15 C C 0.000 -0.045 1.202 0.149
DP7 C16 C CH3 0.000 0.824 2.100 -0.694
DP7 H163 H H 0.000 0.213 2.760 -1.254
DP7 H162 H H 0.000 1.467 2.662 -0.066
DP7 H161 H H 0.000 1.405 1.511 -1.356
DP7 N6 N NH1 0.000 -0.873 1.736 1.069
DP7 HN6 H H 0.000 -0.911 2.738 1.193
DP7 C14 C CH1 0.000 -1.718 0.864 1.887
DP7 H14 H H 0.000 -2.320 1.476 2.573
DP7 C13 C CH2 0.000 -0.836 -0.090 2.695
DP7 H131 H H 0.000 -0.240 -0.699 2.012
DP7 H132 H H 0.000 -1.467 -0.740 3.305
DP7 C21 C CR6 0.000 0.078 0.708 3.588
DP7 C20 C CR16 0.000 -0.325 1.044 4.867
DP7 H20 H H 0.000 -1.299 0.734 5.226
DP7 C19 C CR16 0.000 0.514 1.776 5.686
DP7 H19 H H 0.000 0.196 2.041 6.687
DP7 C18 C CR16 0.000 1.756 2.169 5.230
DP7 H18 H H 0.000 2.413 2.741 5.873
DP7 C22 C CR16 0.000 1.324 1.097 3.133
DP7 H22 H H 0.000 1.645 0.825 2.135
DP7 C17 C CR16 0.000 2.161 1.831 3.951
DP7 H17 H H 0.000 3.134 2.142 3.592
DP7 C12 C C 0.000 -2.633 0.068 0.993
DP7 O4 O O 0.000 -2.278 -0.229 -0.128
DP7 N5 N N 0.000 -3.845 -0.316 1.439
DP7 C11 C CH2 0.000 -4.401 -0.026 2.774
DP7 H111 H H 0.000 -4.889 0.951 2.804
DP7 H112 H H 0.000 -3.634 -0.072 3.549
DP7 C10 C CH2 0.000 -5.451 -1.139 3.016
DP7 H101 H H 0.000 -6.239 -0.843 3.711
DP7 H102 H H 0.000 -5.011 -2.082 3.346
DP7 C9 C CH2 0.000 -6.051 -1.315 1.596
DP7 H92 H H 0.000 -6.822 -0.575 1.373
DP7 H91 H H 0.000 -6.452 -2.317 1.433
DP7 C7 C CH1 0.000 -4.835 -1.088 0.673
DP7 H7 H H 0.000 -4.405 -2.056 0.379
DP7 C8 C C 0.000 -5.258 -0.324 -0.554
DP7 O3 O O 0.000 -4.777 0.764 -0.786
DP7 N1 N NH1 0.000 -6.171 -0.850 -1.393
DP7 HN1 H H 0.000 -6.572 -1.757 -1.199
DP7 C1 C CH1 0.000 -6.583 -0.108 -2.587
DP7 H1 H H 0.000 -5.750 0.520 -2.933
DP7 B2 B B 0.000 -7.813 0.802 -2.238
DP7 O2 O OH1 0.000 -7.722 2.210 -2.394
DP7 HO2 H H 0.000 -6.905 2.573 -2.712
DP7 O1 O OH1 0.000 -9.018 0.216 -1.766
DP7 HO1 H H 0.000 -9.746 0.791 -1.563
DP7 C3 C CH2 0.000 -6.973 -1.092 -3.691
DP7 H31 H H 0.000 -7.799 -1.716 -3.346
DP7 H32 H H 0.000 -6.116 -1.725 -3.933
DP7 C4 C CH2 0.000 -7.403 -0.316 -4.937
DP7 H41 H H 0.000 -6.576 0.309 -5.279
DP7 H42 H H 0.000 -8.259 0.317 -4.693
DP7 C5 C CH2 0.000 -7.792 -1.300 -6.042
DP7 H51 H H 0.000 -8.619 -1.924 -5.697
DP7 H52 H H 0.000 -6.936 -1.933 -6.282
DP7 N2 N NH1 0.000 -8.204 -0.558 -7.235
DP7 HN2 H H 0.000 -8.196 0.452 -7.229
DP7 C6 C C 0.000 -8.602 -1.234 -8.364
DP7 N4 N N 0.000 -8.611 -2.538 -8.372
DP7 HN4 H H 0.000 -8.887 -3.024 -9.155
DP7 N3 N NH2 0.000 -8.987 -0.537 -9.484
DP7 HN32 H H 0.000 -8.984 0.481 -9.491
DP7 HN31 H H 0.000 -9.284 -1.027 -10.325
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
DP7 O5 n/a C15 START
DP7 C15 O5 N6 .
DP7 C16 C15 H161 .
DP7 H163 C16 . .
DP7 H162 C16 . .
DP7 H161 C16 . .
DP7 N6 C15 C14 .
DP7 HN6 N6 . .
DP7 C14 N6 C12 .
DP7 H14 C14 . .
DP7 C13 C14 C21 .
DP7 H131 C13 . .
DP7 H132 C13 . .
DP7 C21 C13 C22 .
DP7 C20 C21 C19 .
DP7 H20 C20 . .
DP7 C19 C20 C18 .
DP7 H19 C19 . .
DP7 C18 C19 H18 .
DP7 H18 C18 . .
DP7 C22 C21 C17 .
DP7 H22 C22 . .
DP7 C17 C22 H17 .
DP7 H17 C17 . .
DP7 C12 C14 N5 .
DP7 O4 C12 . .
DP7 N5 C12 C7 .
DP7 C11 N5 C10 .
DP7 H111 C11 . .
DP7 H112 C11 . .
DP7 C10 C11 C9 .
DP7 H101 C10 . .
DP7 H102 C10 . .
DP7 C9 C10 H91 .
DP7 H92 C9 . .
DP7 H91 C9 . .
DP7 C7 N5 C8 .
DP7 H7 C7 . .
DP7 C8 C7 N1 .
DP7 O3 C8 . .
DP7 N1 C8 C1 .
DP7 HN1 N1 . .
DP7 C1 N1 C3 .
DP7 H1 C1 . .
DP7 B2 C1 O1 .
DP7 O2 B2 HO2 .
DP7 HO2 O2 . .
DP7 O1 B2 HO1 .
DP7 HO1 O1 . .
DP7 C3 C1 C4 .
DP7 H31 C3 . .
DP7 H32 C3 . .
DP7 C4 C3 C5 .
DP7 H41 C4 . .
DP7 H42 C4 . .
DP7 C5 C4 N2 .
DP7 H51 C5 . .
DP7 H52 C5 . .
DP7 N2 C5 C6 .
DP7 HN2 N2 . .
DP7 C6 N2 N3 .
DP7 N4 C6 HN4 .
DP7 HN4 N4 . .
DP7 N3 C6 HN31 .
DP7 HN32 N3 . .
DP7 HN31 N3 . END
DP7 C7 C9 . ADD
DP7 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
DP7 B2 C1 single 1.600 0.020
DP7 C3 C1 single 1.524 0.020
DP7 C1 N1 single 1.450 0.020
DP7 H1 C1 single 1.099 0.020
DP7 O1 B2 single 1.535 0.020
DP7 O2 B2 single 1.535 0.020
DP7 C4 C3 single 1.524 0.020
DP7 H31 C3 single 1.092 0.020
DP7 H32 C3 single 1.092 0.020
DP7 C5 C4 single 1.524 0.020
DP7 H41 C4 single 1.092 0.020
DP7 H42 C4 single 1.092 0.020
DP7 N2 C5 single 1.450 0.020
DP7 H51 C5 single 1.092 0.020
DP7 H52 C5 single 1.092 0.020
DP7 C6 N2 single 1.330 0.020
DP7 N3 C6 single 1.332 0.020
DP7 N4 C6 double 1.260 0.020
DP7 C8 C7 single 1.500 0.020
DP7 C7 C9 single 1.524 0.020
DP7 C7 N5 single 1.455 0.020
DP7 H7 C7 single 1.099 0.020
DP7 N1 C8 single 1.330 0.020
DP7 O3 C8 double 1.220 0.020
DP7 C9 C10 single 1.524 0.020
DP7 H91 C9 single 1.092 0.020
DP7 H92 C9 single 1.092 0.020
DP7 C10 C11 single 1.524 0.020
DP7 H101 C10 single 1.092 0.020
DP7 H102 C10 single 1.092 0.020
DP7 C11 N5 single 1.455 0.020
DP7 H111 C11 single 1.092 0.020
DP7 H112 C11 single 1.092 0.020
DP7 C12 C14 single 1.500 0.020
DP7 N5 C12 single 1.330 0.020
DP7 O4 C12 double 1.220 0.020
DP7 C13 C14 single 1.524 0.020
DP7 C21 C13 single 1.511 0.020
DP7 H131 C13 single 1.092 0.020
DP7 H132 C13 single 1.092 0.020
DP7 C14 N6 single 1.450 0.020
DP7 H14 C14 single 1.099 0.020
DP7 C16 C15 single 1.500 0.020
DP7 N6 C15 single 1.330 0.020
DP7 C15 O5 double 1.220 0.020
DP7 H161 C16 single 1.059 0.020
DP7 H162 C16 single 1.059 0.020
DP7 H163 C16 single 1.059 0.020
DP7 C17 C18 double 1.390 0.020
DP7 C17 C22 single 1.390 0.020
DP7 H17 C17 single 1.083 0.020
DP7 C18 C19 single 1.390 0.020
DP7 H18 C18 single 1.083 0.020
DP7 C19 C20 double 1.390 0.020
DP7 H19 C19 single 1.083 0.020
DP7 C20 C21 single 1.390 0.020
DP7 H20 C20 single 1.083 0.020
DP7 C22 C21 double 1.390 0.020
DP7 H22 C22 single 1.083 0.020
DP7 HN1 N1 single 1.010 0.020
DP7 HN2 N2 single 1.010 0.020
DP7 HN31 N3 single 1.010 0.020
DP7 HN32 N3 single 1.010 0.020
DP7 HN4 N4 single 0.954 0.020
DP7 HN6 N6 single 1.010 0.020
DP7 HO1 O1 single 0.967 0.020
DP7 HO2 O2 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
DP7 O5 C15 C16 123.000 3.000
DP7 O5 C15 N6 123.000 3.000
DP7 C16 C15 N6 116.500 3.000
DP7 C15 C16 H163 109.470 3.000
DP7 C15 C16 H162 109.470 3.000
DP7 C15 C16 H161 109.470 3.000
DP7 H163 C16 H162 109.470 3.000
DP7 H163 C16 H161 109.470 3.000
DP7 H162 C16 H161 109.470 3.000
DP7 C15 N6 HN6 120.000 3.000
DP7 C15 N6 C14 121.500 3.000
DP7 HN6 N6 C14 118.500 3.000
DP7 N6 C14 H14 108.550 3.000
DP7 N6 C14 C13 110.000 3.000
DP7 N6 C14 C12 111.600 3.000
DP7 H14 C14 C13 108.340 3.000
DP7 H14 C14 C12 108.810 3.000
DP7 C13 C14 C12 109.470 3.000
DP7 C14 C13 H131 109.470 3.000
DP7 C14 C13 H132 109.470 3.000
DP7 C14 C13 C21 109.470 3.000
DP7 H131 C13 H132 107.900 3.000
DP7 H131 C13 C21 109.470 3.000
DP7 H132 C13 C21 109.470 3.000
DP7 C13 C21 C20 120.000 3.000
DP7 C13 C21 C22 120.000 3.000
DP7 C20 C21 C22 120.000 3.000
DP7 C21 C20 H20 120.000 3.000
DP7 C21 C20 C19 120.000 3.000
DP7 H20 C20 C19 120.000 3.000
DP7 C20 C19 H19 120.000 3.000
DP7 C20 C19 C18 120.000 3.000
DP7 H19 C19 C18 120.000 3.000
DP7 C19 C18 H18 120.000 3.000
DP7 C19 C18 C17 120.000 3.000
DP7 H18 C18 C17 120.000 3.000
DP7 C21 C22 H22 120.000 3.000
DP7 C21 C22 C17 120.000 3.000
DP7 H22 C22 C17 120.000 3.000
DP7 C22 C17 H17 120.000 3.000
DP7 C22 C17 C18 120.000 3.000
DP7 H17 C17 C18 120.000 3.000
DP7 C14 C12 O4 120.500 3.000
DP7 C14 C12 N5 116.500 3.000
DP7 O4 C12 N5 123.000 3.000
DP7 C12 N5 C11 127.000 3.000
DP7 C12 N5 C7 121.000 3.000
DP7 C11 N5 C7 112.000 3.000
DP7 N5 C11 H111 109.470 3.000
DP7 N5 C11 H112 109.470 3.000
DP7 N5 C11 C10 105.000 3.000
DP7 H111 C11 H112 107.900 3.000
DP7 H111 C11 C10 109.470 3.000
DP7 H112 C11 C10 109.470 3.000
DP7 C11 C10 H101 109.470 3.000
DP7 C11 C10 H102 109.470 3.000
DP7 C11 C10 C9 111.000 3.000
DP7 H101 C10 H102 107.900 3.000
DP7 H101 C10 C9 109.470 3.000
DP7 H102 C10 C9 109.470 3.000
DP7 C10 C9 H92 109.470 3.000
DP7 C10 C9 H91 109.470 3.000
DP7 C10 C9 C7 111.000 3.000
DP7 H92 C9 H91 107.900 3.000
DP7 H92 C9 C7 109.470 3.000
DP7 H91 C9 C7 109.470 3.000
DP7 N5 C7 H7 109.470 3.000
DP7 N5 C7 C8 111.600 3.000
DP7 N5 C7 C9 105.000 3.000
DP7 H7 C7 C8 108.810 3.000
DP7 H7 C7 C9 108.340 3.000
DP7 C8 C7 C9 109.470 3.000
DP7 C7 C8 O3 120.500 3.000
DP7 C7 C8 N1 116.500 3.000
DP7 O3 C8 N1 123.000 3.000
DP7 C8 N1 HN1 120.000 3.000
DP7 C8 N1 C1 121.500 3.000
DP7 HN1 N1 C1 118.500 3.000
DP7 N1 C1 H1 108.550 3.000
DP7 N1 C1 B2 109.500 3.000
DP7 N1 C1 C3 110.000 3.000
DP7 H1 C1 B2 109.470 3.000
DP7 H1 C1 C3 108.340 3.000
DP7 B2 C1 C3 109.470 3.000
DP7 C1 B2 O2 120.000 3.000
DP7 C1 B2 O1 120.000 3.000
DP7 O2 B2 O1 120.000 3.000
DP7 B2 O2 HO2 120.000 3.000
DP7 B2 O1 HO1 120.000 3.000
DP7 C1 C3 H31 109.470 3.000
DP7 C1 C3 H32 109.470 3.000
DP7 C1 C3 C4 111.000 3.000
DP7 H31 C3 H32 107.900 3.000
DP7 H31 C3 C4 109.470 3.000
DP7 H32 C3 C4 109.470 3.000
DP7 C3 C4 H41 109.470 3.000
DP7 C3 C4 H42 109.470 3.000
DP7 C3 C4 C5 111.000 3.000
DP7 H41 C4 H42 107.900 3.000
DP7 H41 C4 C5 109.470 3.000
DP7 H42 C4 C5 109.470 3.000
DP7 C4 C5 H51 109.470 3.000
DP7 C4 C5 H52 109.470 3.000
DP7 C4 C5 N2 112.000 3.000
DP7 H51 C5 H52 107.900 3.000
DP7 H51 C5 N2 109.470 3.000
DP7 H52 C5 N2 109.470 3.000
DP7 C5 N2 HN2 118.500 3.000
DP7 C5 N2 C6 121.500 3.000
DP7 HN2 N2 C6 120.000 3.000
DP7 N2 C6 N4 120.000 3.000
DP7 N2 C6 N3 120.000 3.000
DP7 N4 C6 N3 120.000 3.000
DP7 C6 N4 HN4 120.000 3.000
DP7 C6 N3 HN32 120.000 3.000
DP7 C6 N3 HN31 120.000 3.000
DP7 HN32 N3 HN31 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
DP7 var_1 O5 C15 C16 H161 -0.073 20.000 1
DP7 CONST_1 O5 C15 N6 C14 0.000 0.000 0
DP7 var_2 C15 N6 C14 C12 -60.028 20.000 3
DP7 var_3 N6 C14 C13 C21 59.929 20.000 3
DP7 var_4 C14 C13 C21 C22 -90.293 20.000 2
DP7 CONST_2 C13 C21 C20 C19 180.000 0.000 0
DP7 CONST_3 C21 C20 C19 C18 0.000 0.000 0
DP7 CONST_4 C20 C19 C18 C17 0.000 0.000 0
DP7 CONST_5 C13 C21 C22 C17 180.000 0.000 0
DP7 CONST_6 C21 C22 C17 C18 0.000 0.000 0
DP7 CONST_7 C22 C17 C18 C19 0.000 0.000 0
DP7 var_5 N6 C14 C12 N5 -149.998 20.000 3
DP7 CONST_8 C14 C12 N5 C7 180.000 0.000 0
DP7 var_6 C12 N5 C11 C10 -150.000 20.000 1
DP7 var_7 N5 C11 C10 C9 -30.000 20.000 3
DP7 var_8 C11 C10 C9 C7 30.000 20.000 3
DP7 var_9 C12 N5 C7 C8 -60.000 20.000 3
DP7 var_10 N5 C7 C9 C10 -30.000 20.000 3
DP7 var_11 N5 C7 C8 N1 -179.499 20.000 3
DP7 CONST_9 C7 C8 N1 C1 180.000 0.000 0
DP7 var_12 C8 N1 C1 C3 149.997 20.000 3
DP7 var_13 N1 C1 B2 O1 -60.045 20.000 1
DP7 var_14 C1 B2 O2 HO2 0.005 20.000 1
DP7 var_15 C1 B2 O1 HO1 -179.980 20.000 1
DP7 var_16 N1 C1 C3 C4 179.979 20.000 3
DP7 var_17 C1 C3 C4 C5 179.964 20.000 3
DP7 var_18 C3 C4 C5 N2 -179.979 20.000 3
DP7 var_19 C4 C5 N2 C6 -179.941 20.000 3
DP7 CONST_10 C5 N2 C6 N3 180.000 0.000 0
DP7 CONST_11 N2 C6 N4 HN4 180.000 0.000 0
DP7 CONST_12 N2 C6 N3 HN31 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
DP7 chir_01 C1 B2 C3 N1 positiv
DP7 chir_02 C7 C8 C9 N5 positiv
DP7 chir_03 C14 C12 C13 N6 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
DP7 plan-1 C6 0.020
DP7 plan-1 N2 0.020
DP7 plan-1 N3 0.020
DP7 plan-1 N4 0.020
DP7 plan-1 HN4 0.020
DP7 plan-1 HN2 0.020
DP7 plan-1 HN32 0.020
DP7 plan-1 HN31 0.020
DP7 plan-2 C8 0.020
DP7 plan-2 C7 0.020
DP7 plan-2 N1 0.020
DP7 plan-2 O3 0.020
DP7 plan-2 HN1 0.020
DP7 plan-3 C12 0.020
DP7 plan-3 C14 0.020
DP7 plan-3 N5 0.020
DP7 plan-3 O4 0.020
DP7 plan-4 C15 0.020
DP7 plan-4 C16 0.020
DP7 plan-4 N6 0.020
DP7 plan-4 O5 0.020
DP7 plan-4 HN6 0.020
DP7 plan-5 C17 0.020
DP7 plan-5 C18 0.020
DP7 plan-5 C22 0.020
DP7 plan-5 H17 0.020
DP7 plan-5 C19 0.020
DP7 plan-5 C20 0.020
DP7 plan-5 C21 0.020
DP7 plan-5 H18 0.020
DP7 plan-5 H19 0.020
DP7 plan-5 H20 0.020
DP7 plan-5 C13 0.020
DP7 plan-5 H22 0.020
DP7 plan-6 N1 0.020
DP7 plan-6 C1 0.020
DP7 plan-6 C8 0.020
DP7 plan-6 HN1 0.020
DP7 plan-7 N2 0.020
DP7 plan-7 C5 0.020
DP7 plan-7 C6 0.020
DP7 plan-7 HN2 0.020
DP7 plan-8 N3 0.020
DP7 plan-8 C6 0.020
DP7 plan-8 HN31 0.020
DP7 plan-8 HN32 0.020
DP7 plan-9 N5 0.020
DP7 plan-9 C7 0.020
DP7 plan-9 C11 0.020
DP7 plan-9 C12 0.020
DP7 plan-10 N6 0.020
DP7 plan-10 C14 0.020
DP7 plan-10 C15 0.020
DP7 plan-10 HN6 0.020
# ------------------------------------------------------
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