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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
ME4 ME4 '"3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYR' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME4
#
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
ME4 O35 O O 0.000 0.000 0.000 0.000
ME4 C34 C CR6 0.000 0.473 1.030 0.482
ME4 C33 C CR16 0.000 1.917 1.305 0.200
ME4 H33 H H 0.000 2.509 0.571 -0.333
ME4 C32 C CR16 0.000 2.480 2.446 0.599
ME4 H32 H H 0.000 3.522 2.638 0.374
ME4 C31 C CR16 0.000 1.719 3.419 1.323
ME4 H31 H H 0.000 2.183 4.347 1.633
ME4 C30 C CR16 0.000 0.436 3.183 1.616
ME4 H30 H H 0.000 -0.116 3.932 2.170
ME4 N29 N NR6 0.000 -0.221 2.010 1.237
ME4 C26 C CR6 0.000 -1.612 1.800 1.590
ME4 C25 C CR16 0.000 -2.471 2.891 1.723
ME4 H25 H H 0.000 -2.099 3.895 1.563
ME4 C24 C CR16 0.000 -3.808 2.689 2.062
ME4 H24 H H 0.000 -4.483 3.529 2.167
ME4 C27 C CR16 0.000 -2.091 0.506 1.797
ME4 H27 H H 0.000 -1.424 -0.341 1.694
ME4 C28 C CR16 0.000 -3.429 0.303 2.136
ME4 H28 H H 0.000 -3.810 -0.697 2.298
ME4 C23 C CR6 0.000 -4.257 1.399 2.261
ME4 C21 C C 0.000 -5.683 1.184 2.620
ME4 O22 O O 0.000 -6.300 2.079 3.191
ME4 N20 N NH1 0.000 -6.223 -0.039 2.250
ME4 HN20 H H 0.000 -5.630 -0.711 1.784
ME4 C1 C CH1 0.000 -7.621 -0.393 2.511
ME4 H1 H H 0.000 -7.938 0.133 3.423
ME4 C6 C CH1 0.000 -7.832 -1.908 2.737
ME4 H6 H H 0.000 -8.873 -2.051 3.061
ME4 C5 C CH2 0.000 -7.632 -2.726 1.453
ME4 H51 H H 0.000 -7.881 -3.768 1.664
ME4 H52 H H 0.000 -6.583 -2.656 1.158
ME4 C4 C CH2 0.000 -8.517 -2.210 0.320
ME4 H41 H H 0.000 -9.558 -2.400 0.589
ME4 H42 H H 0.000 -8.269 -2.767 -0.586
ME4 C3 C CH2 0.000 -8.320 -0.718 0.071
ME4 H31A H H 0.000 -9.049 -0.395 -0.675
ME4 H32A H H 0.000 -7.311 -0.566 -0.319
ME4 C2 C CH2 0.000 -8.502 0.098 1.351
ME4 H22 H H 0.000 -9.554 0.030 1.638
ME4 H21 H H 0.000 -8.256 1.136 1.119
ME4 N7 N NH1 0.000 -6.966 -2.416 3.804
ME4 HN7 H H 0.000 -6.064 -2.797 3.559
ME4 C8 C C 0.000 -7.341 -2.392 5.138
ME4 O9 O O 0.000 -8.408 -1.956 5.562
ME4 C10 C CR6 0.000 -6.340 -2.920 6.100
ME4 C19 C CR16 0.000 -6.357 -2.445 7.394
ME4 H19 H H 0.000 -7.089 -1.704 7.692
ME4 C18 C CR16 0.000 -5.425 -2.925 8.321
ME4 H18 H H 0.000 -5.428 -2.560 9.340
ME4 C13 C CR56 0.000 -4.483 -3.890 7.912
ME4 C14 C CR5 0.000 -3.423 -4.580 8.564
ME4 CL17 CL CL 0.000 -2.970 -4.394 10.192
ME4 C15 C CR15 0.000 -2.838 -5.418 7.642
ME4 H15 H H 0.000 -2.002 -6.081 7.824
ME4 N16 N NR15 0.000 -3.501 -5.264 6.454
ME4 HN16 H H 0.000 -3.275 -5.774 5.576
ME4 C12 C CR56 0.000 -4.510 -4.338 6.589
ME4 C11 C CR16 0.000 -5.436 -3.866 5.652
ME4 H11 H H 0.000 -5.444 -4.223 4.629
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
ME4 O35 n/a C34 START
ME4 C34 O35 N29 .
ME4 C33 C34 C32 .
ME4 H33 C33 . .
ME4 C32 C33 C31 .
ME4 H32 C32 . .
ME4 C31 C32 C30 .
ME4 H31 C31 . .
ME4 C30 C31 H30 .
ME4 H30 C30 . .
ME4 N29 C34 C26 .
ME4 C26 N29 C27 .
ME4 C25 C26 C24 .
ME4 H25 C25 . .
ME4 C24 C25 H24 .
ME4 H24 C24 . .
ME4 C27 C26 C28 .
ME4 H27 C27 . .
ME4 C28 C27 C23 .
ME4 H28 C28 . .
ME4 C23 C28 C21 .
ME4 C21 C23 N20 .
ME4 O22 C21 . .
ME4 N20 C21 C1 .
ME4 HN20 N20 . .
ME4 C1 N20 C6 .
ME4 H1 C1 . .
ME4 C6 C1 N7 .
ME4 H6 C6 . .
ME4 C5 C6 C4 .
ME4 H51 C5 . .
ME4 H52 C5 . .
ME4 C4 C5 C3 .
ME4 H41 C4 . .
ME4 H42 C4 . .
ME4 C3 C4 C2 .
ME4 H31A C3 . .
ME4 H32A C3 . .
ME4 C2 C3 H21 .
ME4 H22 C2 . .
ME4 H21 C2 . .
ME4 N7 C6 C8 .
ME4 HN7 N7 . .
ME4 C8 N7 C10 .
ME4 O9 C8 . .
ME4 C10 C8 C19 .
ME4 C19 C10 C18 .
ME4 H19 C19 . .
ME4 C18 C19 C13 .
ME4 H18 C18 . .
ME4 C13 C18 C14 .
ME4 C14 C13 C15 .
ME4 CL17 C14 . .
ME4 C15 C14 N16 .
ME4 H15 C15 . .
ME4 N16 C15 C12 .
ME4 HN16 N16 . .
ME4 C12 N16 C11 .
ME4 C11 C12 H11 .
ME4 H11 C11 . END
ME4 C1 C2 . ADD
ME4 C10 C11 . ADD
ME4 C12 C13 . ADD
ME4 C24 C23 . ADD
ME4 N29 C30 . 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
ME4 C1 C2 single 1.524 0.020
ME4 C1 N20 single 1.450 0.020
ME4 C6 C1 single 1.524 0.020
ME4 H1 C1 single 1.099 0.020
ME4 C2 C3 single 1.524 0.020
ME4 H21 C2 single 1.092 0.020
ME4 H22 C2 single 1.092 0.020
ME4 C3 C4 single 1.524 0.020
ME4 H31A C3 single 1.092 0.020
ME4 H32A C3 single 1.092 0.020
ME4 O9 C8 double 1.220 0.020
ME4 C8 N7 single 1.330 0.020
ME4 C10 C8 single 1.500 0.020
ME4 C19 C10 single 1.390 0.020
ME4 C10 C11 double 1.390 0.020
ME4 C11 C12 single 1.390 0.020
ME4 H11 C11 single 1.083 0.020
ME4 C12 C13 double 1.490 0.020
ME4 C12 N16 single 1.340 0.020
ME4 C13 C18 single 1.390 0.020
ME4 C14 C13 single 1.490 0.020
ME4 CL17 C14 single 1.845 0.020
ME4 C15 C14 double 1.387 0.020
ME4 N16 C15 single 1.350 0.020
ME4 H15 C15 single 1.083 0.020
ME4 C18 C19 double 1.390 0.020
ME4 H19 C19 single 1.083 0.020
ME4 C21 C23 single 1.500 0.020
ME4 N20 C21 single 1.330 0.020
ME4 O22 C21 double 1.220 0.020
ME4 C24 C25 double 1.390 0.020
ME4 C24 C23 single 1.390 0.020
ME4 H24 C24 single 1.083 0.020
ME4 C27 C26 double 1.390 0.020
ME4 C28 C27 single 1.390 0.020
ME4 H27 C27 single 1.083 0.020
ME4 N29 C34 single 1.410 0.020
ME4 N29 C30 single 1.337 0.020
ME4 C26 N29 single 1.410 0.020
ME4 C30 C31 double 1.390 0.020
ME4 H30 C30 single 1.083 0.020
ME4 C31 C32 single 1.390 0.020
ME4 H31 C31 single 1.083 0.020
ME4 C32 C33 double 1.390 0.020
ME4 H32 C32 single 1.083 0.020
ME4 C33 C34 single 1.390 0.020
ME4 H33 C33 single 1.083 0.020
ME4 C34 O35 double 1.250 0.020
ME4 C4 C5 single 1.524 0.020
ME4 H41 C4 single 1.092 0.020
ME4 H42 C4 single 1.092 0.020
ME4 C5 C6 single 1.524 0.020
ME4 H51 C5 single 1.092 0.020
ME4 H52 C5 single 1.092 0.020
ME4 N7 C6 single 1.450 0.020
ME4 H6 C6 single 1.099 0.020
ME4 HN7 N7 single 1.010 0.020
ME4 HN16 N16 single 1.040 0.020
ME4 H18 C18 single 1.083 0.020
ME4 HN20 N20 single 1.010 0.020
ME4 C23 C28 double 1.390 0.020
ME4 C25 C26 single 1.390 0.020
ME4 H25 C25 single 1.083 0.020
ME4 H28 C28 single 1.083 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
ME4 O35 C34 C33 120.000 3.000
ME4 O35 C34 N29 120.000 3.000
ME4 C33 C34 N29 120.000 3.000
ME4 C34 C33 H33 120.000 3.000
ME4 C34 C33 C32 120.000 3.000
ME4 H33 C33 C32 120.000 3.000
ME4 C33 C32 H32 120.000 3.000
ME4 C33 C32 C31 120.000 3.000
ME4 H32 C32 C31 120.000 3.000
ME4 C32 C31 H31 120.000 3.000
ME4 C32 C31 C30 120.000 3.000
ME4 H31 C31 C30 120.000 3.000
ME4 C31 C30 H30 120.000 3.000
ME4 C31 C30 N29 120.000 3.000
ME4 H30 C30 N29 120.000 3.000
ME4 C34 N29 C26 120.000 3.000
ME4 C34 N29 C30 120.000 3.000
ME4 C26 N29 C30 120.000 3.000
ME4 N29 C26 C25 120.000 3.000
ME4 N29 C26 C27 120.000 3.000
ME4 C25 C26 C27 120.000 3.000
ME4 C26 C25 H25 120.000 3.000
ME4 C26 C25 C24 120.000 3.000
ME4 H25 C25 C24 120.000 3.000
ME4 C25 C24 H24 120.000 3.000
ME4 C25 C24 C23 120.000 3.000
ME4 H24 C24 C23 120.000 3.000
ME4 C26 C27 H27 120.000 3.000
ME4 C26 C27 C28 120.000 3.000
ME4 H27 C27 C28 120.000 3.000
ME4 C27 C28 H28 120.000 3.000
ME4 C27 C28 C23 120.000 3.000
ME4 H28 C28 C23 120.000 3.000
ME4 C28 C23 C21 120.000 3.000
ME4 C28 C23 C24 120.000 3.000
ME4 C21 C23 C24 120.000 3.000
ME4 C23 C21 O22 120.500 3.000
ME4 C23 C21 N20 120.000 3.000
ME4 O22 C21 N20 123.000 3.000
ME4 C21 N20 HN20 120.000 3.000
ME4 C21 N20 C1 121.500 3.000
ME4 HN20 N20 C1 118.500 3.000
ME4 N20 C1 H1 108.550 3.000
ME4 N20 C1 C6 110.000 3.000
ME4 N20 C1 C2 110.000 3.000
ME4 H1 C1 C6 108.340 3.000
ME4 H1 C1 C2 108.340 3.000
ME4 C6 C1 C2 111.000 3.000
ME4 C1 C6 H6 108.340 3.000
ME4 C1 C6 C5 111.000 3.000
ME4 C1 C6 N7 110.000 3.000
ME4 H6 C6 C5 108.340 3.000
ME4 H6 C6 N7 108.550 3.000
ME4 C5 C6 N7 110.000 3.000
ME4 C6 C5 H51 109.470 3.000
ME4 C6 C5 H52 109.470 3.000
ME4 C6 C5 C4 111.000 3.000
ME4 H51 C5 H52 107.900 3.000
ME4 H51 C5 C4 109.470 3.000
ME4 H52 C5 C4 109.470 3.000
ME4 C5 C4 H41 109.470 3.000
ME4 C5 C4 H42 109.470 3.000
ME4 C5 C4 C3 111.000 3.000
ME4 H41 C4 H42 107.900 3.000
ME4 H41 C4 C3 109.470 3.000
ME4 H42 C4 C3 109.470 3.000
ME4 C4 C3 H31A 109.470 3.000
ME4 C4 C3 H32A 109.470 3.000
ME4 C4 C3 C2 111.000 3.000
ME4 H31A C3 H32A 107.900 3.000
ME4 H31A C3 C2 109.470 3.000
ME4 H32A C3 C2 109.470 3.000
ME4 C3 C2 H22 109.470 3.000
ME4 C3 C2 H21 109.470 3.000
ME4 C3 C2 C1 111.000 3.000
ME4 H22 C2 H21 107.900 3.000
ME4 H22 C2 C1 109.470 3.000
ME4 H21 C2 C1 109.470 3.000
ME4 C6 N7 HN7 118.500 3.000
ME4 C6 N7 C8 121.500 3.000
ME4 HN7 N7 C8 120.000 3.000
ME4 N7 C8 O9 123.000 3.000
ME4 N7 C8 C10 120.000 3.000
ME4 O9 C8 C10 120.500 3.000
ME4 C8 C10 C19 120.000 3.000
ME4 C8 C10 C11 120.000 3.000
ME4 C19 C10 C11 120.000 3.000
ME4 C10 C19 H19 120.000 3.000
ME4 C10 C19 C18 120.000 3.000
ME4 H19 C19 C18 120.000 3.000
ME4 C19 C18 H18 120.000 3.000
ME4 C19 C18 C13 120.000 3.000
ME4 H18 C18 C13 120.000 3.000
ME4 C18 C13 C14 126.000 3.000
ME4 C18 C13 C12 120.000 3.000
ME4 C14 C13 C12 108.000 3.000
ME4 C13 C14 CL17 108.000 3.000
ME4 C13 C14 C15 108.000 3.000
ME4 CL17 C14 C15 108.000 3.000
ME4 C14 C15 H15 126.000 3.000
ME4 C14 C15 N16 108.000 3.000
ME4 H15 C15 N16 126.000 3.000
ME4 C15 N16 HN16 126.000 3.000
ME4 C15 N16 C12 108.000 3.000
ME4 HN16 N16 C12 126.000 3.000
ME4 N16 C12 C11 132.000 3.000
ME4 N16 C12 C13 108.000 3.000
ME4 C11 C12 C13 120.000 3.000
ME4 C12 C11 H11 120.000 3.000
ME4 C12 C11 C10 120.000 3.000
ME4 H11 C11 C10 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
ME4 CONST_1 O35 C34 C33 C32 180.000 0.000 0
ME4 CONST_2 C34 C33 C32 C31 0.000 0.000 0
ME4 CONST_3 C33 C32 C31 C30 0.000 0.000 0
ME4 CONST_4 C32 C31 C30 N29 0.000 0.000 0
ME4 CONST_5 O35 C34 N29 C26 0.000 0.000 0
ME4 CONST_6 C34 N29 C30 C31 0.000 0.000 0
ME4 CONST_7 C34 N29 C26 C27 0.000 0.000 0
ME4 CONST_8 N29 C26 C25 C24 180.000 0.000 0
ME4 CONST_9 C26 C25 C24 C23 0.000 0.000 0
ME4 CONST_10 C25 C24 C23 C28 0.000 0.000 0
ME4 CONST_11 N29 C26 C27 C28 180.000 0.000 0
ME4 CONST_12 C26 C27 C28 C23 0.000 0.000 0
ME4 CONST_13 C27 C28 C23 C21 180.000 0.000 0
ME4 var_1 C28 C23 C21 N20 -26.947 20.000 1
ME4 CONST_14 C23 C21 N20 C1 180.000 0.000 0
ME4 var_2 C21 N20 C1 C6 -149.304 20.000 3
ME4 var_3 N20 C1 C2 C3 60.000 20.000 3
ME4 var_4 N20 C1 C6 N7 60.000 20.000 3
ME4 var_5 C1 C6 C5 C4 -60.000 20.000 3
ME4 var_6 C6 C5 C4 C3 60.000 20.000 3
ME4 var_7 C5 C4 C3 C2 -60.000 20.000 3
ME4 var_8 C4 C3 C2 C1 60.000 20.000 3
ME4 var_9 C1 C6 N7 C8 87.494 20.000 3
ME4 CONST_15 C6 N7 C8 C10 180.000 0.000 0
ME4 var_10 N7 C8 C10 C19 153.021 20.000 1
ME4 CONST_16 C8 C10 C11 C12 180.000 0.000 0
ME4 CONST_17 C8 C10 C19 C18 180.000 0.000 0
ME4 CONST_18 C10 C19 C18 C13 0.000 0.000 0
ME4 CONST_19 C19 C18 C13 C14 180.000 0.000 0
ME4 CONST_20 C18 C13 C14 C15 180.000 0.000 0
ME4 CONST_21 C13 C14 C15 N16 0.000 0.000 0
ME4 CONST_22 C14 C15 N16 C12 0.000 0.000 0
ME4 CONST_23 C15 N16 C12 C11 180.000 0.000 0
ME4 CONST_24 N16 C12 C13 C18 180.000 0.000 0
ME4 CONST_25 N16 C12 C11 C10 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
ME4 chir_01 C1 C2 C6 N20 negativ
ME4 chir_02 C6 C1 C5 N7 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
ME4 plan-1 C8 0.020
ME4 plan-1 C10 0.020
ME4 plan-1 N7 0.020
ME4 plan-1 O9 0.020
ME4 plan-1 HN7 0.020
ME4 plan-2 C10 0.020
ME4 plan-2 C8 0.020
ME4 plan-2 C11 0.020
ME4 plan-2 C19 0.020
ME4 plan-2 C18 0.020
ME4 plan-2 C12 0.020
ME4 plan-2 H11 0.020
ME4 plan-2 C13 0.020
ME4 plan-2 N16 0.020
ME4 plan-2 C14 0.020
ME4 plan-2 C15 0.020
ME4 plan-2 CL17 0.020
ME4 plan-2 H15 0.020
ME4 plan-2 H19 0.020
ME4 plan-2 HN16 0.020
ME4 plan-2 H18 0.020
ME4 plan-3 C21 0.020
ME4 plan-3 N20 0.020
ME4 plan-3 O22 0.020
ME4 plan-3 C23 0.020
ME4 plan-3 HN20 0.020
ME4 plan-4 C24 0.020
ME4 plan-4 C23 0.020
ME4 plan-4 C25 0.020
ME4 plan-4 H24 0.020
ME4 plan-4 C27 0.020
ME4 plan-4 C26 0.020
ME4 plan-4 C28 0.020
ME4 plan-4 H27 0.020
ME4 plan-4 C21 0.020
ME4 plan-4 H25 0.020
ME4 plan-4 N29 0.020
ME4 plan-4 H28 0.020
ME4 plan-5 N29 0.020
ME4 plan-5 C30 0.020
ME4 plan-5 C34 0.020
ME4 plan-5 C26 0.020
ME4 plan-5 C31 0.020
ME4 plan-5 C32 0.020
ME4 plan-5 C33 0.020
ME4 plan-5 H30 0.020
ME4 plan-5 H31 0.020
ME4 plan-5 H32 0.020
ME4 plan-5 H33 0.020
ME4 plan-5 O35 0.020
ME4 plan-6 N7 0.020
ME4 plan-6 C8 0.020
ME4 plan-6 C6 0.020
ME4 plan-6 HN7 0.020
ME4 plan-7 N20 0.020
ME4 plan-7 C1 0.020
ME4 plan-7 C21 0.020
ME4 plan-7 HN20 0.020
# ------------------------------------------------------
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