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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
X97 X97 '"3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-yl' non-polymer 68 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X97
#
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
X97 O1 O O 0.000 0.000 0.000 0.000
X97 C4 C C 0.000 0.395 0.014 -1.146
X97 N1 N N 0.000 1.468 -0.722 -1.499
X97 CA1 C CH2 0.000 2.047 -0.802 -2.852
X97 HA1 H H 0.000 2.012 0.162 -3.364
X97 HAA H H 0.000 1.545 -1.556 -3.462
X97 CB1 C CH2 0.000 3.522 -1.216 -2.628
X97 HB H H 0.000 4.166 -0.381 -2.342
X97 HBA H H 0.000 3.959 -1.735 -3.483
X97 CG1 C CH2 0.000 3.391 -2.201 -1.434
X97 HG H H 0.000 4.299 -2.253 -0.830
X97 HGA H H 0.000 3.107 -3.207 -1.750
X97 CD1 C CH2 0.000 2.250 -1.582 -0.599
X97 HDA H H 0.000 2.656 -0.982 0.218
X97 HD H H 0.000 1.606 -2.364 -0.191
X97 CA C CH1 0.000 -0.315 0.854 -2.177
X97 HA H H 0.000 -0.676 0.216 -2.996
X97 CB C CH2 0.000 0.646 1.927 -2.731
X97 HB2 H H 0.000 0.478 2.133 -3.791
X97 HB3 H H 0.000 1.696 1.672 -2.573
X97 CG C CH2 0.000 0.285 3.183 -1.895
X97 HG2 H H 0.000 0.491 4.121 -2.413
X97 HG3 H H 0.000 0.761 3.199 -0.912
X97 CD C CH2 0.000 -1.248 3.010 -1.725
X97 HD2 H H 0.000 -1.794 3.353 -2.606
X97 HD3 H H 0.000 -1.619 3.534 -0.842
X97 N N N 0.000 -1.445 1.559 -1.556
X97 C C C 0.000 -2.491 0.975 -0.939
X97 O O O 0.000 -2.554 -0.233 -0.862
X97 C1 C CH2 0.000 -3.582 1.825 -0.337
X97 H1 H H 0.000 -4.044 2.430 -1.120
X97 H1A H H 0.000 -3.153 2.481 0.423
X97 C2 C CH2 0.000 -4.638 0.922 0.303
X97 H2 H H 0.000 -4.173 0.318 1.084
X97 H2A H H 0.000 -5.064 0.266 -0.459
X97 C3 C CH2 0.000 -5.745 1.785 0.912
X97 H3 H H 0.000 -6.208 2.389 0.129
X97 H3A H H 0.000 -5.317 2.441 1.673
X97 N4 N NR5 0.000 -6.756 0.920 1.525
X97 C8 C CR5 0.000 -7.839 0.445 0.878
X97 O10 O O 0.000 -8.147 0.646 -0.277
X97 C7 C CT 0.000 -8.589 -0.393 1.894
X97 N6 N NR15 0.000 -7.769 -0.276 3.112
X97 HN6 H H 0.000 -7.961 -0.714 4.035
X97 C5 C CR5 0.000 -6.722 0.509 2.797
X97 O9 O O 0.000 -5.844 0.810 3.582
X97 C17 C CR6 0.000 -9.966 0.171 2.127
X97 C22 C CR16 0.000 -10.794 0.442 1.052
X97 H22 H H 0.000 -10.450 0.251 0.043
X97 C21 C CR16 0.000 -12.059 0.956 1.266
X97 H21 H H 0.000 -12.709 1.163 0.425
X97 C20 C CR16 0.000 -12.495 1.206 2.554
X97 H20 H H 0.000 -13.486 1.610 2.721
X97 C19 C CR16 0.000 -11.666 0.940 3.628
X97 H19 H H 0.000 -12.007 1.137 4.637
X97 C18 C CR16 0.000 -10.403 0.423 3.415
X97 H18 H H 0.000 -9.754 0.215 4.256
X97 C11 C CR6 0.000 -8.672 -1.829 1.446
X97 C16 C CR16 0.000 -8.347 -2.847 2.324
X97 H16 H H 0.000 -8.030 -2.611 3.333
X97 C15 C CR16 0.000 -8.426 -4.165 1.914
X97 H15 H H 0.000 -8.177 -4.962 2.604
X97 C14 C CR16 0.000 -8.822 -4.464 0.624
X97 H14 H H 0.000 -8.882 -5.497 0.302
X97 C13 C CR16 0.000 -9.141 -3.446 -0.256
X97 H13 H H 0.000 -9.450 -3.682 -1.267
X97 C12 C CR16 0.000 -9.066 -2.129 0.155
X97 H12 H H 0.000 -9.316 -1.331 -0.534
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
X97 O1 n/a C4 START
X97 C4 O1 CA .
X97 N1 C4 CA1 .
X97 CA1 N1 CB1 .
X97 HA1 CA1 . .
X97 HAA CA1 . .
X97 CB1 CA1 CG1 .
X97 HB CB1 . .
X97 HBA CB1 . .
X97 CG1 CB1 CD1 .
X97 HG CG1 . .
X97 HGA CG1 . .
X97 CD1 CG1 HD .
X97 HDA CD1 . .
X97 HD CD1 . .
X97 CA C4 CB .
X97 HA CA . .
X97 CB CA CG .
X97 HB2 CB . .
X97 HB3 CB . .
X97 CG CB CD .
X97 HG2 CG . .
X97 HG3 CG . .
X97 CD CG N .
X97 HD2 CD . .
X97 HD3 CD . .
X97 N CD C .
X97 C N C1 .
X97 O C . .
X97 C1 C C2 .
X97 H1 C1 . .
X97 H1A C1 . .
X97 C2 C1 C3 .
X97 H2 C2 . .
X97 H2A C2 . .
X97 C3 C2 N4 .
X97 H3 C3 . .
X97 H3A C3 . .
X97 N4 C3 C8 .
X97 C8 N4 C7 .
X97 O10 C8 . .
X97 C7 C8 C11 .
X97 N6 C7 C5 .
X97 HN6 N6 . .
X97 C5 N6 O9 .
X97 O9 C5 . .
X97 C17 C7 C22 .
X97 C22 C17 C21 .
X97 H22 C22 . .
X97 C21 C22 C20 .
X97 H21 C21 . .
X97 C20 C21 C19 .
X97 H20 C20 . .
X97 C19 C20 C18 .
X97 H19 C19 . .
X97 C18 C19 H18 .
X97 H18 C18 . .
X97 C11 C7 C16 .
X97 C16 C11 C15 .
X97 H16 C16 . .
X97 C15 C16 C14 .
X97 H15 C15 . .
X97 C14 C15 C13 .
X97 H14 C14 . .
X97 C13 C14 C12 .
X97 H13 C13 . .
X97 C12 C13 H12 .
X97 H12 C12 . END
X97 N4 C5 . ADD
X97 C11 C12 . ADD
X97 C17 C18 . ADD
X97 N CA . ADD
X97 N1 CD1 . 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
X97 O C double 1.220 0.020
X97 C1 C single 1.510 0.020
X97 C2 C1 single 1.524 0.020
X97 C3 C2 single 1.524 0.020
X97 N4 C3 single 1.462 0.020
X97 N4 C5 single 1.337 0.020
X97 C8 N4 single 1.337 0.020
X97 C5 N6 single 1.340 0.020
X97 O9 C5 double 1.285 0.020
X97 N6 C7 single 1.462 0.020
X97 C7 C8 single 1.500 0.020
X97 C11 C7 single 1.500 0.020
X97 C17 C7 single 1.500 0.020
X97 O10 C8 double 1.285 0.020
X97 C11 C12 double 1.390 0.020
X97 C16 C11 single 1.390 0.020
X97 C12 C13 single 1.390 0.020
X97 C13 C14 double 1.390 0.020
X97 C14 C15 single 1.390 0.020
X97 C15 C16 double 1.390 0.020
X97 C17 C18 double 1.390 0.020
X97 C22 C17 single 1.390 0.020
X97 C18 C19 single 1.390 0.020
X97 C19 C20 double 1.390 0.020
X97 C20 C21 single 1.390 0.020
X97 C21 C22 double 1.390 0.020
X97 H1 C1 single 1.092 0.020
X97 H1A C1 single 1.092 0.020
X97 H2 C2 single 1.092 0.020
X97 H2A C2 single 1.092 0.020
X97 H3 C3 single 1.092 0.020
X97 H3A C3 single 1.092 0.020
X97 HN6 N6 single 1.040 0.020
X97 H12 C12 single 1.083 0.020
X97 H13 C13 single 1.083 0.020
X97 H14 C14 single 1.083 0.020
X97 H15 C15 single 1.083 0.020
X97 H16 C16 single 1.083 0.020
X97 H18 C18 single 1.083 0.020
X97 H19 C19 single 1.083 0.020
X97 H20 C20 single 1.083 0.020
X97 H21 C21 single 1.083 0.020
X97 H22 C22 single 1.083 0.020
X97 N CA single 1.455 0.020
X97 N CD single 1.455 0.020
X97 CA C4 single 1.500 0.020
X97 CB CA single 1.524 0.020
X97 HA CA single 1.099 0.020
X97 C4 O1 double 1.220 0.020
X97 CG CB single 1.524 0.020
X97 HB2 CB single 1.092 0.020
X97 HB3 CB single 1.092 0.020
X97 CD CG single 1.524 0.020
X97 HG2 CG single 1.092 0.020
X97 HG3 CG single 1.092 0.020
X97 HD2 CD single 1.092 0.020
X97 HD3 CD single 1.092 0.020
X97 N1 CD1 single 1.455 0.020
X97 CA1 N1 single 1.455 0.020
X97 CD1 CG1 single 1.524 0.020
X97 CB1 CA1 single 1.524 0.020
X97 CG1 CB1 single 1.524 0.020
X97 HD CD1 single 1.092 0.020
X97 HDA CD1 single 1.092 0.020
X97 HA1 CA1 single 1.092 0.020
X97 HAA CA1 single 1.092 0.020
X97 HB CB1 single 1.092 0.020
X97 HBA CB1 single 1.092 0.020
X97 HG CG1 single 1.092 0.020
X97 HGA CG1 single 1.092 0.020
X97 C N single 1.330 0.020
X97 N1 C4 single 1.330 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
X97 O1 C4 N1 123.000 3.000
X97 O1 C4 CA 120.500 3.000
X97 N1 C4 CA 116.500 3.000
X97 C4 N1 CA1 127.000 3.000
X97 C4 N1 CD1 127.000 3.000
X97 CA1 N1 CD1 120.000 3.000
X97 N1 CA1 HA1 109.470 3.000
X97 N1 CA1 HAA 109.470 3.000
X97 N1 CA1 CB1 105.000 3.000
X97 HA1 CA1 HAA 107.900 3.000
X97 HA1 CA1 CB1 109.470 3.000
X97 HAA CA1 CB1 109.470 3.000
X97 CA1 CB1 HB 109.470 3.000
X97 CA1 CB1 HBA 109.470 3.000
X97 CA1 CB1 CG1 111.000 3.000
X97 HB CB1 HBA 107.900 3.000
X97 HB CB1 CG1 109.470 3.000
X97 HBA CB1 CG1 109.470 3.000
X97 CB1 CG1 HG 109.470 3.000
X97 CB1 CG1 HGA 109.470 3.000
X97 CB1 CG1 CD1 111.000 3.000
X97 HG CG1 HGA 107.900 3.000
X97 HG CG1 CD1 109.470 3.000
X97 HGA CG1 CD1 109.470 3.000
X97 CG1 CD1 HDA 109.470 3.000
X97 CG1 CD1 HD 109.470 3.000
X97 CG1 CD1 N1 105.000 3.000
X97 HDA CD1 HD 107.900 3.000
X97 HDA CD1 N1 109.470 3.000
X97 HD CD1 N1 109.470 3.000
X97 C4 CA HA 108.810 3.000
X97 C4 CA CB 109.470 3.000
X97 C4 CA N 111.600 3.000
X97 HA CA CB 108.340 3.000
X97 HA CA N 109.470 3.000
X97 CB CA N 105.000 3.000
X97 CA CB HB2 109.470 3.000
X97 CA CB HB3 109.470 3.000
X97 CA CB CG 111.000 3.000
X97 HB2 CB HB3 107.900 3.000
X97 HB2 CB CG 109.470 3.000
X97 HB3 CB CG 109.470 3.000
X97 CB CG HG2 109.470 3.000
X97 CB CG HG3 109.470 3.000
X97 CB CG CD 111.000 3.000
X97 HG2 CG HG3 107.900 3.000
X97 HG2 CG CD 109.470 3.000
X97 HG3 CG CD 109.470 3.000
X97 CG CD HD2 109.470 3.000
X97 CG CD HD3 109.470 3.000
X97 CG CD N 105.000 3.000
X97 HD2 CD HD3 107.900 3.000
X97 HD2 CD N 109.470 3.000
X97 HD3 CD N 109.470 3.000
X97 CD N C 127.000 3.000
X97 CD N CA 112.000 3.000
X97 C N CA 121.000 3.000
X97 N C O 123.000 3.000
X97 N C C1 116.500 3.000
X97 O C C1 120.500 3.000
X97 C C1 H1 109.470 3.000
X97 C C1 H1A 109.470 3.000
X97 C C1 C2 109.470 3.000
X97 H1 C1 H1A 107.900 3.000
X97 H1 C1 C2 109.470 3.000
X97 H1A C1 C2 109.470 3.000
X97 C1 C2 H2 109.470 3.000
X97 C1 C2 H2A 109.470 3.000
X97 C1 C2 C3 111.000 3.000
X97 H2 C2 H2A 107.900 3.000
X97 H2 C2 C3 109.470 3.000
X97 H2A C2 C3 109.470 3.000
X97 C2 C3 H3 109.470 3.000
X97 C2 C3 H3A 109.470 3.000
X97 C2 C3 N4 109.500 3.000
X97 H3 C3 H3A 107.900 3.000
X97 H3 C3 N4 109.500 3.000
X97 H3A C3 N4 109.500 3.000
X97 C3 N4 C8 126.000 3.000
X97 C3 N4 C5 126.000 3.000
X97 C8 N4 C5 108.000 3.000
X97 N4 C8 O10 108.000 3.000
X97 N4 C8 C7 108.000 3.000
X97 O10 C8 C7 108.000 3.000
X97 C8 C7 N6 109.500 3.000
X97 C8 C7 C17 109.500 3.000
X97 C8 C7 C11 109.500 3.000
X97 N6 C7 C17 109.500 3.000
X97 N6 C7 C11 109.500 3.000
X97 C17 C7 C11 109.500 3.000
X97 C7 N6 HN6 108.000 3.000
X97 C7 N6 C5 108.000 3.000
X97 HN6 N6 C5 126.000 3.000
X97 N6 C5 O9 108.000 3.000
X97 N6 C5 N4 108.000 3.000
X97 O9 C5 N4 108.000 3.000
X97 C7 C17 C22 120.000 3.000
X97 C7 C17 C18 120.000 3.000
X97 C22 C17 C18 120.000 3.000
X97 C17 C22 H22 120.000 3.000
X97 C17 C22 C21 120.000 3.000
X97 H22 C22 C21 120.000 3.000
X97 C22 C21 H21 120.000 3.000
X97 C22 C21 C20 120.000 3.000
X97 H21 C21 C20 120.000 3.000
X97 C21 C20 H20 120.000 3.000
X97 C21 C20 C19 120.000 3.000
X97 H20 C20 C19 120.000 3.000
X97 C20 C19 H19 120.000 3.000
X97 C20 C19 C18 120.000 3.000
X97 H19 C19 C18 120.000 3.000
X97 C19 C18 H18 120.000 3.000
X97 C19 C18 C17 120.000 3.000
X97 H18 C18 C17 120.000 3.000
X97 C7 C11 C16 120.000 3.000
X97 C7 C11 C12 120.000 3.000
X97 C16 C11 C12 120.000 3.000
X97 C11 C16 H16 120.000 3.000
X97 C11 C16 C15 120.000 3.000
X97 H16 C16 C15 120.000 3.000
X97 C16 C15 H15 120.000 3.000
X97 C16 C15 C14 120.000 3.000
X97 H15 C15 C14 120.000 3.000
X97 C15 C14 H14 120.000 3.000
X97 C15 C14 C13 120.000 3.000
X97 H14 C14 C13 120.000 3.000
X97 C14 C13 H13 120.000 3.000
X97 C14 C13 C12 120.000 3.000
X97 H13 C13 C12 120.000 3.000
X97 C13 C12 H12 120.000 3.000
X97 C13 C12 C11 120.000 3.000
X97 H12 C12 C11 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
X97 CONST_1 O1 C4 N1 CA1 180.000 0.000 0
X97 var_1 C4 N1 CD1 CG1 180.000 20.000 1
X97 var_2 C4 N1 CA1 CB1 150.000 20.000 1
X97 var_3 N1 CA1 CB1 CG1 30.000 20.000 3
X97 var_4 CA1 CB1 CG1 CD1 -30.000 20.000 3
X97 var_5 CB1 CG1 CD1 N1 30.000 20.000 3
X97 var_6 O1 C4 CA CB 117.867 20.000 3
X97 var_7 C4 CA CB CG -90.000 20.000 3
X97 var_8 CA CB CG CD -30.000 20.000 3
X97 var_9 CB CG CD N 30.000 20.000 3
X97 var_10 CG CD N C 150.000 20.000 1
X97 var_11 CD N CA C4 120.000 20.000 3
X97 CONST_2 CD N C C1 0.000 0.000 0
X97 var_12 N C C1 C2 -179.739 20.000 3
X97 var_13 C C1 C2 C3 -179.975 20.000 3
X97 var_14 C1 C2 C3 N4 179.998 20.000 3
X97 var_15 C2 C3 N4 C8 -90.344 20.000 1
X97 CONST_3 C3 N4 C5 N6 180.000 0.000 0
X97 CONST_4 C3 N4 C8 C7 180.000 0.000 0
X97 CONST_5 N4 C8 C7 C11 -120.000 0.000 0
X97 CONST_6 C8 C7 N6 C5 0.000 0.000 0
X97 CONST_7 C7 N6 C5 O9 180.000 0.000 0
X97 var_16 C8 C7 C17 C22 51.267 20.000 1
X97 CONST_8 C7 C17 C18 C19 180.000 0.000 0
X97 CONST_9 C7 C17 C22 C21 180.000 0.000 0
X97 CONST_10 C17 C22 C21 C20 0.000 0.000 0
X97 CONST_11 C22 C21 C20 C19 0.000 0.000 0
X97 CONST_12 C21 C20 C19 C18 0.000 0.000 0
X97 CONST_13 C20 C19 C18 C17 0.000 0.000 0
X97 var_17 C8 C7 C11 C16 131.753 20.000 1
X97 CONST_14 C7 C11 C12 C13 180.000 0.000 0
X97 CONST_15 C7 C11 C16 C15 180.000 0.000 0
X97 CONST_16 C11 C16 C15 C14 0.000 0.000 0
X97 CONST_17 C16 C15 C14 C13 0.000 0.000 0
X97 CONST_18 C15 C14 C13 C12 0.000 0.000 0
X97 CONST_19 C14 C13 C12 C11 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
X97 chir_01 C7 N6 C8 C11 negativ
X97 chir_02 CA N C4 CB 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
X97 plan-1 C 0.020
X97 plan-1 O 0.020
X97 plan-1 C1 0.020
X97 plan-1 N 0.020
X97 plan-2 N4 0.020
X97 plan-2 C3 0.020
X97 plan-2 C5 0.020
X97 plan-2 C8 0.020
X97 plan-2 N6 0.020
X97 plan-2 C7 0.020
X97 plan-2 O9 0.020
X97 plan-2 HN6 0.020
X97 plan-2 O10 0.020
X97 plan-3 C11 0.020
X97 plan-3 C7 0.020
X97 plan-3 C12 0.020
X97 plan-3 C16 0.020
X97 plan-3 C13 0.020
X97 plan-3 C14 0.020
X97 plan-3 C15 0.020
X97 plan-3 H12 0.020
X97 plan-3 H13 0.020
X97 plan-3 H14 0.020
X97 plan-3 H15 0.020
X97 plan-3 H16 0.020
X97 plan-4 C17 0.020
X97 plan-4 C7 0.020
X97 plan-4 C18 0.020
X97 plan-4 C22 0.020
X97 plan-4 C19 0.020
X97 plan-4 C20 0.020
X97 plan-4 C21 0.020
X97 plan-4 H18 0.020
X97 plan-4 H19 0.020
X97 plan-4 H20 0.020
X97 plan-4 H21 0.020
X97 plan-4 H22 0.020
X97 plan-5 N 0.020
X97 plan-5 C 0.020
X97 plan-5 CA 0.020
X97 plan-5 CD 0.020
X97 plan-6 C4 0.020
X97 plan-6 CA 0.020
X97 plan-6 O1 0.020
X97 plan-6 N1 0.020
X97 plan-7 N1 0.020
X97 plan-7 C4 0.020
X97 plan-7 CD1 0.020
X97 plan-7 CA1 0.020
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