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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
DFK DFK 'D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO' non-polymer 64 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFK
#
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
DFK O2 O O 0.000 0.000 0.000 0.000
DFK C2 C C 0.000 -0.768 0.876 0.340
DFK N3 N NH1 0.000 -1.355 1.656 -0.589
DFK HN3 H H 0.000 -1.994 2.384 -0.306
DFK CA3 C CH1 0.000 -1.065 1.446 -2.010
DFK HA3 H H 0.000 -0.922 0.373 -2.200
DFK CB3 C CH2 0.000 -2.235 1.961 -2.850
DFK HB31 H H 0.000 -1.982 1.888 -3.909
DFK HB32 H H 0.000 -2.432 3.005 -2.595
DFK CG3 C CH2 0.000 -3.481 1.120 -2.562
DFK HG31 H H 0.000 -3.731 1.193 -1.501
DFK HG32 H H 0.000 -3.281 0.077 -2.815
DFK CD4 C CH2 0.000 -4.651 1.635 -3.402
DFK HD41 H H 0.000 -4.398 1.562 -4.461
DFK HD42 H H 0.000 -4.849 2.679 -3.147
DFK NE N NH1 0.000 -5.842 0.829 -3.125
DFK HNE H H 0.000 -5.795 0.068 -2.463
DFK CZ3 C C 0.000 -7.025 1.108 -3.768
DFK NH2 N NH2 0.000 -8.143 0.351 -3.509
DFK HN22 H H 0.000 -9.025 0.547 -3.978
DFK HN21 H H 0.000 -8.108 -0.419 -2.844
DFK NH1 N N 0.000 -7.086 2.090 -4.624
DFK HNH1 H H 0.000 -7.907 2.296 -5.081
DFK C3 C CH1 0.000 0.208 2.205 -2.389
DFK H3 H H 0.000 0.065 3.278 -2.198
DFK CH2 C CH3 0.000 1.379 1.690 -1.549
DFK HH23 H H 0.000 1.171 1.841 -0.521
DFK HH22 H H 0.000 1.517 0.655 -1.731
DFK HH21 H H 0.000 2.261 2.215 -1.810
DFK O3 O OH1 0.000 0.490 2.000 -3.775
DFK HO3 H H 0.000 -0.249 2.326 -4.305
DFK CA2 C CH1 0.000 -1.065 1.091 1.803
DFK HA2 H H 0.000 -2.095 1.452 1.934
DFK CB2 C CH2 0.000 -0.060 2.098 2.414
DFK HB21 H H 0.000 -0.368 3.139 2.298
DFK HB22 H H 0.000 0.957 1.976 2.034
DFK CG2 C CH2 0.000 -0.103 1.708 3.915
DFK HG21 H H 0.000 -0.947 2.158 4.442
DFK HG22 H H 0.000 0.824 1.953 4.439
DFK CD3 C CH2 0.000 -0.281 0.176 3.869
DFK HD31 H H 0.000 -0.956 -0.155 4.661
DFK HD32 H H 0.000 0.683 -0.325 3.982
DFK N2 N N 0.000 -0.859 -0.158 2.558
DFK C1 C C 0.000 -1.149 -1.400 2.119
DFK O1 O O 0.000 -1.717 -1.551 1.059
DFK CA1 C CH1 0.000 -0.766 -2.599 2.948
DFK HA1 H H 0.000 0.228 -2.438 3.387
DFK N1 N NH2 0.000 -0.737 -3.794 2.094
DFK HN12 H H 0.000 0.119 -4.326 1.987
DFK HN11 H H 0.000 -1.573 -4.095 1.606
DFK CB1 C CH2 0.000 -1.792 -2.795 4.066
DFK HB11 H H 0.000 -2.762 -3.041 3.629
DFK HB12 H H 0.000 -1.878 -1.873 4.645
DFK CG1 C CR6 0.000 -1.346 -3.917 4.967
DFK CD2 C CR16 0.000 -1.739 -5.215 4.700
DFK HD2 H H 0.000 -2.370 -5.425 3.845
DFK CE2 C CR16 0.000 -1.326 -6.246 5.524
DFK HE2 H H 0.000 -1.628 -7.264 5.312
DFK CZ1 C CR16 0.000 -0.527 -5.976 6.619
DFK HZ1 H H 0.000 -0.206 -6.783 7.267
DFK CE1 C CR16 0.000 -0.138 -4.677 6.890
DFK HE1 H H 0.000 0.487 -4.466 7.749
DFK CD1 C CR16 0.000 -0.547 -3.647 6.062
DFK HD1 H H 0.000 -0.242 -2.630 6.272
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
DFK O2 n/a C2 START
DFK C2 O2 CA2 .
DFK N3 C2 CA3 .
DFK HN3 N3 . .
DFK CA3 N3 C3 .
DFK HA3 CA3 . .
DFK CB3 CA3 CG3 .
DFK HB31 CB3 . .
DFK HB32 CB3 . .
DFK CG3 CB3 CD4 .
DFK HG31 CG3 . .
DFK HG32 CG3 . .
DFK CD4 CG3 NE .
DFK HD41 CD4 . .
DFK HD42 CD4 . .
DFK NE CD4 CZ3 .
DFK HNE NE . .
DFK CZ3 NE NH1 .
DFK NH2 CZ3 HN21 .
DFK HN22 NH2 . .
DFK HN21 NH2 . .
DFK NH1 CZ3 HNH1 .
DFK HNH1 NH1 . .
DFK C3 CA3 O3 .
DFK H3 C3 . .
DFK CH2 C3 HH21 .
DFK HH23 CH2 . .
DFK HH22 CH2 . .
DFK HH21 CH2 . .
DFK O3 C3 HO3 .
DFK HO3 O3 . .
DFK CA2 C2 CB2 .
DFK HA2 CA2 . .
DFK CB2 CA2 CG2 .
DFK HB21 CB2 . .
DFK HB22 CB2 . .
DFK CG2 CB2 CD3 .
DFK HG21 CG2 . .
DFK HG22 CG2 . .
DFK CD3 CG2 N2 .
DFK HD31 CD3 . .
DFK HD32 CD3 . .
DFK N2 CD3 C1 .
DFK C1 N2 CA1 .
DFK O1 C1 . .
DFK CA1 C1 CB1 .
DFK HA1 CA1 . .
DFK N1 CA1 HN11 .
DFK HN12 N1 . .
DFK HN11 N1 . .
DFK CB1 CA1 CG1 .
DFK HB11 CB1 . .
DFK HB12 CB1 . .
DFK CG1 CB1 CD2 .
DFK CD2 CG1 CE2 .
DFK HD2 CD2 . .
DFK CE2 CD2 CZ1 .
DFK HE2 CE2 . .
DFK CZ1 CE2 CE1 .
DFK HZ1 CZ1 . .
DFK CE1 CZ1 CD1 .
DFK HE1 CE1 . .
DFK CD1 CE1 HD1 .
DFK HD1 CD1 . END
DFK CG1 CD1 . ADD
DFK N2 CA2 . 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
DFK N1 CA1 single 1.450 0.020
DFK HN11 N1 single 1.010 0.020
DFK HN12 N1 single 1.010 0.020
DFK CA1 C1 single 1.500 0.020
DFK CB1 CA1 single 1.524 0.020
DFK HA1 CA1 single 1.099 0.020
DFK O1 C1 double 1.220 0.020
DFK C1 N2 single 1.330 0.020
DFK CG1 CB1 single 1.511 0.020
DFK HB11 CB1 single 1.092 0.020
DFK HB12 CB1 single 1.092 0.020
DFK CG1 CD1 double 1.390 0.020
DFK CD2 CG1 single 1.390 0.020
DFK CD1 CE1 single 1.390 0.020
DFK HD1 CD1 single 1.083 0.020
DFK CE2 CD2 double 1.390 0.020
DFK HD2 CD2 single 1.083 0.020
DFK CE1 CZ1 double 1.390 0.020
DFK HE1 CE1 single 1.083 0.020
DFK CZ1 CE2 single 1.390 0.020
DFK HE2 CE2 single 1.083 0.020
DFK HZ1 CZ1 single 1.083 0.020
DFK N2 CA2 single 1.455 0.020
DFK N2 CD3 single 1.455 0.020
DFK CA2 C2 single 1.500 0.020
DFK CB2 CA2 single 1.524 0.020
DFK HA2 CA2 single 1.099 0.020
DFK C2 O2 double 1.220 0.020
DFK N3 C2 single 1.330 0.020
DFK CG2 CB2 single 1.524 0.020
DFK HB21 CB2 single 1.092 0.020
DFK HB22 CB2 single 1.092 0.020
DFK CD3 CG2 single 1.524 0.020
DFK HG21 CG2 single 1.092 0.020
DFK HG22 CG2 single 1.092 0.020
DFK HD31 CD3 single 1.092 0.020
DFK HD32 CD3 single 1.092 0.020
DFK CA3 N3 single 1.450 0.020
DFK HN3 N3 single 1.010 0.020
DFK C3 CA3 single 1.524 0.020
DFK CB3 CA3 single 1.524 0.020
DFK HA3 CA3 single 1.099 0.020
DFK O3 C3 single 1.432 0.020
DFK CH2 C3 single 1.524 0.020
DFK H3 C3 single 1.099 0.020
DFK HO3 O3 single 0.967 0.020
DFK CG3 CB3 single 1.524 0.020
DFK HB31 CB3 single 1.092 0.020
DFK HB32 CB3 single 1.092 0.020
DFK CD4 CG3 single 1.524 0.020
DFK HG31 CG3 single 1.092 0.020
DFK HG32 CG3 single 1.092 0.020
DFK NE CD4 single 1.450 0.020
DFK HD41 CD4 single 1.092 0.020
DFK HD42 CD4 single 1.092 0.020
DFK CZ3 NE single 1.330 0.020
DFK HNE NE single 1.010 0.020
DFK NH1 CZ3 double 1.260 0.020
DFK NH2 CZ3 single 1.332 0.020
DFK HNH1 NH1 single 0.954 0.020
DFK HN21 NH2 single 1.010 0.020
DFK HN22 NH2 single 1.010 0.020
DFK HH21 CH2 single 1.059 0.020
DFK HH22 CH2 single 1.059 0.020
DFK HH23 CH2 single 1.059 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
DFK O2 C2 N3 123.000 3.000
DFK O2 C2 CA2 120.500 3.000
DFK N3 C2 CA2 116.500 3.000
DFK C2 N3 HN3 120.000 3.000
DFK C2 N3 CA3 121.500 3.000
DFK HN3 N3 CA3 118.500 3.000
DFK N3 CA3 HA3 108.550 3.000
DFK N3 CA3 CB3 110.000 3.000
DFK N3 CA3 C3 110.000 3.000
DFK HA3 CA3 CB3 108.340 3.000
DFK HA3 CA3 C3 108.340 3.000
DFK CB3 CA3 C3 111.000 3.000
DFK CA3 CB3 HB31 109.470 3.000
DFK CA3 CB3 HB32 109.470 3.000
DFK CA3 CB3 CG3 111.000 3.000
DFK HB31 CB3 HB32 107.900 3.000
DFK HB31 CB3 CG3 109.470 3.000
DFK HB32 CB3 CG3 109.470 3.000
DFK CB3 CG3 HG31 109.470 3.000
DFK CB3 CG3 HG32 109.470 3.000
DFK CB3 CG3 CD4 111.000 3.000
DFK HG31 CG3 HG32 107.900 3.000
DFK HG31 CG3 CD4 109.470 3.000
DFK HG32 CG3 CD4 109.470 3.000
DFK CG3 CD4 HD41 109.470 3.000
DFK CG3 CD4 HD42 109.470 3.000
DFK CG3 CD4 NE 112.000 3.000
DFK HD41 CD4 HD42 107.900 3.000
DFK HD41 CD4 NE 109.470 3.000
DFK HD42 CD4 NE 109.470 3.000
DFK CD4 NE HNE 118.500 3.000
DFK CD4 NE CZ3 121.500 3.000
DFK HNE NE CZ3 120.000 3.000
DFK NE CZ3 NH2 120.000 3.000
DFK NE CZ3 NH1 120.000 3.000
DFK NH2 CZ3 NH1 120.000 3.000
DFK CZ3 NH2 HN22 120.000 3.000
DFK CZ3 NH2 HN21 120.000 3.000
DFK HN22 NH2 HN21 120.000 3.000
DFK CZ3 NH1 HNH1 120.000 3.000
DFK CA3 C3 H3 108.340 3.000
DFK CA3 C3 CH2 111.000 3.000
DFK CA3 C3 O3 109.470 3.000
DFK H3 C3 CH2 108.340 3.000
DFK H3 C3 O3 109.470 3.000
DFK CH2 C3 O3 109.470 3.000
DFK C3 CH2 HH23 109.470 3.000
DFK C3 CH2 HH22 109.470 3.000
DFK C3 CH2 HH21 109.470 3.000
DFK HH23 CH2 HH22 109.470 3.000
DFK HH23 CH2 HH21 109.470 3.000
DFK HH22 CH2 HH21 109.470 3.000
DFK C3 O3 HO3 109.470 3.000
DFK C2 CA2 HA2 108.810 3.000
DFK C2 CA2 CB2 109.470 3.000
DFK C2 CA2 N2 111.600 3.000
DFK HA2 CA2 CB2 108.340 3.000
DFK HA2 CA2 N2 109.470 3.000
DFK CB2 CA2 N2 105.000 3.000
DFK CA2 CB2 HB21 109.470 3.000
DFK CA2 CB2 HB22 109.470 3.000
DFK CA2 CB2 CG2 111.000 3.000
DFK HB21 CB2 HB22 107.900 3.000
DFK HB21 CB2 CG2 109.470 3.000
DFK HB22 CB2 CG2 109.470 3.000
DFK CB2 CG2 HG21 109.470 3.000
DFK CB2 CG2 HG22 109.470 3.000
DFK CB2 CG2 CD3 111.000 3.000
DFK HG21 CG2 HG22 107.900 3.000
DFK HG21 CG2 CD3 109.470 3.000
DFK HG22 CG2 CD3 109.470 3.000
DFK CG2 CD3 HD31 109.470 3.000
DFK CG2 CD3 HD32 109.470 3.000
DFK CG2 CD3 N2 105.000 3.000
DFK HD31 CD3 HD32 107.900 3.000
DFK HD31 CD3 N2 109.470 3.000
DFK HD32 CD3 N2 109.470 3.000
DFK CD3 N2 C1 127.000 3.000
DFK CD3 N2 CA2 112.000 3.000
DFK C1 N2 CA2 121.000 3.000
DFK N2 C1 O1 123.000 3.000
DFK N2 C1 CA1 116.500 3.000
DFK O1 C1 CA1 120.500 3.000
DFK C1 CA1 HA1 108.810 3.000
DFK C1 CA1 N1 109.470 3.000
DFK C1 CA1 CB1 109.470 3.000
DFK HA1 CA1 N1 109.470 3.000
DFK HA1 CA1 CB1 108.340 3.000
DFK N1 CA1 CB1 109.470 3.000
DFK CA1 N1 HN12 120.000 3.000
DFK CA1 N1 HN11 120.000 3.000
DFK HN12 N1 HN11 120.000 3.000
DFK CA1 CB1 HB11 109.470 3.000
DFK CA1 CB1 HB12 109.470 3.000
DFK CA1 CB1 CG1 109.470 3.000
DFK HB11 CB1 HB12 107.900 3.000
DFK HB11 CB1 CG1 109.470 3.000
DFK HB12 CB1 CG1 109.470 3.000
DFK CB1 CG1 CD2 120.000 3.000
DFK CB1 CG1 CD1 120.000 3.000
DFK CD2 CG1 CD1 120.000 3.000
DFK CG1 CD2 HD2 120.000 3.000
DFK CG1 CD2 CE2 120.000 3.000
DFK HD2 CD2 CE2 120.000 3.000
DFK CD2 CE2 HE2 120.000 3.000
DFK CD2 CE2 CZ1 120.000 3.000
DFK HE2 CE2 CZ1 120.000 3.000
DFK CE2 CZ1 HZ1 120.000 3.000
DFK CE2 CZ1 CE1 120.000 3.000
DFK HZ1 CZ1 CE1 120.000 3.000
DFK CZ1 CE1 HE1 120.000 3.000
DFK CZ1 CE1 CD1 120.000 3.000
DFK HE1 CE1 CD1 120.000 3.000
DFK CE1 CD1 HD1 120.000 3.000
DFK CE1 CD1 CG1 120.000 3.000
DFK HD1 CD1 CG1 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
DFK CONST_1 O2 C2 N3 CA3 0.000 0.000 0
DFK var_1 C2 N3 CA3 C3 -85.011 20.000 3
DFK var_2 N3 CA3 CB3 CG3 -64.987 20.000 3
DFK var_3 CA3 CB3 CG3 CD4 180.000 20.000 3
DFK var_4 CB3 CG3 CD4 NE 179.994 20.000 3
DFK var_5 CG3 CD4 NE CZ3 179.988 20.000 3
DFK CONST_2 CD4 NE CZ3 NH1 0.000 0.000 0
DFK CONST_3 NE CZ3 NH2 HN21 0.000 0.000 0
DFK CONST_4 NE CZ3 NH1 HNH1 180.000 0.000 0
DFK var_6 N3 CA3 C3 O3 -179.969 20.000 3
DFK var_7 CA3 C3 CH2 HH21 179.982 20.000 3
DFK var_8 CA3 C3 O3 HO3 60.002 20.000 1
DFK var_9 O2 C2 CA2 CB2 89.662 20.000 3
DFK var_10 C2 CA2 CB2 CG2 -150.000 20.000 3
DFK var_11 CA2 CB2 CG2 CD3 30.000 20.000 3
DFK var_12 CB2 CG2 CD3 N2 -30.000 20.000 3
DFK var_13 CG2 CD3 N2 C1 180.000 20.000 1
DFK var_14 CD3 N2 CA2 C2 150.000 20.000 3
DFK CONST_5 CD3 N2 C1 CA1 0.000 0.000 0
DFK var_15 N2 C1 CA1 CB1 79.976 20.000 3
DFK var_16 C1 CA1 N1 HN11 -60.072 20.000 1
DFK var_17 C1 CA1 CB1 CG1 -175.020 20.000 3
DFK var_18 CA1 CB1 CG1 CD2 -90.214 20.000 2
DFK CONST_6 CB1 CG1 CD1 CE1 180.000 0.000 0
DFK CONST_7 CB1 CG1 CD2 CE2 180.000 0.000 0
DFK CONST_8 CG1 CD2 CE2 CZ1 0.000 0.000 0
DFK CONST_9 CD2 CE2 CZ1 CE1 0.000 0.000 0
DFK CONST_10 CE2 CZ1 CE1 CD1 0.000 0.000 0
DFK CONST_11 CZ1 CE1 CD1 CG1 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
DFK chir_01 CA1 N1 C1 CB1 negativ
DFK chir_02 CA2 N2 C2 CB2 positiv
DFK chir_03 CA3 N3 C3 CB3 positiv
DFK chir_04 C3 CA3 O3 CH2 positiv
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
DFK plan-1 N1 0.020
DFK plan-1 CA1 0.020
DFK plan-1 HN11 0.020
DFK plan-1 HN12 0.020
DFK plan-2 C1 0.020
DFK plan-2 CA1 0.020
DFK plan-2 O1 0.020
DFK plan-2 N2 0.020
DFK plan-3 CG1 0.020
DFK plan-3 CB1 0.020
DFK plan-3 CD1 0.020
DFK plan-3 CD2 0.020
DFK plan-3 CE1 0.020
DFK plan-3 CE2 0.020
DFK plan-3 CZ1 0.020
DFK plan-3 HD1 0.020
DFK plan-3 HD2 0.020
DFK plan-3 HE1 0.020
DFK plan-3 HE2 0.020
DFK plan-3 HZ1 0.020
DFK plan-4 N2 0.020
DFK plan-4 C1 0.020
DFK plan-4 CA2 0.020
DFK plan-4 CD3 0.020
DFK plan-5 C2 0.020
DFK plan-5 CA2 0.020
DFK plan-5 O2 0.020
DFK plan-5 N3 0.020
DFK plan-5 HN3 0.020
DFK plan-6 N3 0.020
DFK plan-6 C2 0.020
DFK plan-6 CA3 0.020
DFK plan-6 HN3 0.020
DFK plan-7 NE 0.020
DFK plan-7 CD4 0.020
DFK plan-7 CZ3 0.020
DFK plan-7 HNE 0.020
DFK plan-8 CZ3 0.020
DFK plan-8 NE 0.020
DFK plan-8 NH1 0.020
DFK plan-8 NH2 0.020
DFK plan-8 HNH1 0.020
DFK plan-8 HNE 0.020
DFK plan-8 HN22 0.020
DFK plan-8 HN21 0.020
DFK plan-9 NH2 0.020
DFK plan-9 CZ3 0.020
DFK plan-9 HN21 0.020
DFK plan-9 HN22 0.020
# ------------------------------------------------------
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