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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
MPZ MPZ '4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N' non-polymer 65 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPZ
#
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
MPZ O16 O O 0.000 0.000 0.000 0.000
MPZ C15 C C 0.000 0.257 1.027 -0.597
MPZ C14 C CR6 0.000 0.591 0.982 -2.036
MPZ C11 C CR16 0.000 0.886 2.160 -2.725
MPZ H11 H H 0.000 0.867 3.110 -2.207
MPZ C10 C CR16 0.000 1.202 2.110 -4.067
MPZ H10 H H 0.000 1.438 3.022 -4.601
MPZ C09 C CR6 0.000 1.217 0.897 -4.732
MPZ C08 C CH2 0.000 1.557 0.851 -6.200
MPZ H081 H H 0.000 2.038 -0.102 -6.431
MPZ H082 H H 0.000 2.239 1.669 -6.440
MPZ N07 N NT 0.000 0.329 0.985 -6.992
MPZ C04 C CH2 0.000 -0.185 2.337 -6.745
MPZ H041 H H 0.000 0.594 3.068 -6.972
MPZ H042 H H 0.000 -0.474 2.428 -5.696
MPZ C03 C CH2 0.000 -1.403 2.594 -7.634
MPZ H031 H H 0.000 -1.815 3.579 -7.408
MPZ H032 H H 0.000 -2.160 1.831 -7.441
MPZ NP2 N NT 0.000 -1.003 2.542 -9.046
MPZ C01 C CH3 0.000 -2.233 2.677 -9.838
MPZ H013 H H 0.000 -2.009 2.540 -10.864
MPZ H012 H H 0.000 -2.933 1.945 -9.529
MPZ H011 H H 0.000 -2.643 3.642 -9.691
MPZ C05 C CH2 0.000 -0.489 1.190 -9.293
MPZ H051 H H 0.000 -0.200 1.099 -10.342
MPZ H052 H H 0.000 -1.268 0.459 -9.066
MPZ C06 C CH2 0.000 0.729 0.933 -8.404
MPZ H062 H H 0.000 1.486 1.696 -8.597
MPZ H061 H H 0.000 1.141 -0.052 -8.631
MPZ C12 C CR16 0.000 0.928 -0.274 -4.055
MPZ H12 H H 0.000 0.948 -1.221 -4.581
MPZ C13 C CR16 0.000 0.614 -0.239 -2.712
MPZ H13 H H 0.000 0.387 -1.156 -2.184
MPZ N17 N NH1 0.000 0.236 2.207 0.052
MPZ H17 H H 0.000 0.527 3.050 -0.422
MPZ C18 C CR6 0.000 -0.190 2.265 1.383
MPZ C22 C CR16 0.000 -1.173 1.397 1.835
MPZ H22 H H 0.000 -1.615 0.677 1.158
MPZ C23 C CR6 0.000 -1.588 1.454 3.158
MPZ C21 C CR16 0.000 -1.027 2.387 4.021
MPZ H21 H H 0.000 -1.354 2.435 5.053
MPZ C20 C CR16 0.000 -0.053 3.253 3.566
MPZ H20 H H 0.000 0.383 3.980 4.241
MPZ C19 C CR16 0.000 0.368 3.196 2.251
MPZ H19 H H 0.000 1.133 3.876 1.898
MPZ N24 N NH1 0.000 -2.576 0.578 3.620
MPZ H24 H H 0.000 -3.315 0.278 3.000
MPZ C25 C CR6 0.000 -2.539 0.122 4.928
MPZ N29 N NRD6 0.000 -3.537 -0.621 5.379
MPZ C30 C CR6 0.000 -3.530 -1.079 6.629
MPZ C28 C CR16 0.000 -2.457 -0.755 7.462
MPZ H28 H H 0.000 -2.423 -1.109 8.485
MPZ C27 C CR16 0.000 -1.439 0.029 6.951
MPZ H27 H H 0.000 -0.593 0.300 7.570
MPZ N26 N NRD6 0.000 -1.509 0.445 5.696
MPZ C31 C CR6 0.000 -4.647 -1.917 7.130
MPZ C33 C CR16 0.000 -4.396 -3.010 7.957
MPZ H33 H H 0.000 -3.377 -3.251 8.232
MPZ N34 N NRD6 0.000 -5.387 -3.751 8.407
MPZ C35 C CR16 0.000 -6.643 -3.502 8.090
MPZ H35 H H 0.000 -7.428 -4.139 8.478
MPZ C36 C CR16 0.000 -6.973 -2.439 7.269
MPZ H36 H H 0.000 -8.008 -2.244 7.016
MPZ C32 C CR16 0.000 -5.967 -1.627 6.775
MPZ H32 H H 0.000 -6.198 -0.788 6.130
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
MPZ O16 n/a C15 START
MPZ C15 O16 N17 .
MPZ C14 C15 C11 .
MPZ C11 C14 C10 .
MPZ H11 C11 . .
MPZ C10 C11 C09 .
MPZ H10 C10 . .
MPZ C09 C10 C12 .
MPZ C08 C09 N07 .
MPZ H081 C08 . .
MPZ H082 C08 . .
MPZ N07 C08 C04 .
MPZ C04 N07 C03 .
MPZ H041 C04 . .
MPZ H042 C04 . .
MPZ C03 C04 NP2 .
MPZ H031 C03 . .
MPZ H032 C03 . .
MPZ NP2 C03 C05 .
MPZ C01 NP2 H011 .
MPZ H013 C01 . .
MPZ H012 C01 . .
MPZ H011 C01 . .
MPZ C05 NP2 C06 .
MPZ H051 C05 . .
MPZ H052 C05 . .
MPZ C06 C05 H061 .
MPZ H062 C06 . .
MPZ H061 C06 . .
MPZ C12 C09 C13 .
MPZ H12 C12 . .
MPZ C13 C12 H13 .
MPZ H13 C13 . .
MPZ N17 C15 C18 .
MPZ H17 N17 . .
MPZ C18 N17 C22 .
MPZ C22 C18 C23 .
MPZ H22 C22 . .
MPZ C23 C22 N24 .
MPZ C21 C23 C20 .
MPZ H21 C21 . .
MPZ C20 C21 C19 .
MPZ H20 C20 . .
MPZ C19 C20 H19 .
MPZ H19 C19 . .
MPZ N24 C23 C25 .
MPZ H24 N24 . .
MPZ C25 N24 N29 .
MPZ N29 C25 C30 .
MPZ C30 N29 C31 .
MPZ C28 C30 C27 .
MPZ H28 C28 . .
MPZ C27 C28 N26 .
MPZ H27 C27 . .
MPZ N26 C27 . .
MPZ C31 C30 C33 .
MPZ C33 C31 N34 .
MPZ H33 C33 . .
MPZ N34 C33 C35 .
MPZ C35 N34 C36 .
MPZ H35 C35 . .
MPZ C36 C35 C32 .
MPZ H36 C36 . .
MPZ C32 C36 H32 .
MPZ H32 C32 . END
MPZ C14 C13 . ADD
MPZ N07 C06 . ADD
MPZ C18 C19 . ADD
MPZ C25 N26 . ADD
MPZ C31 C32 . 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
MPZ C15 O16 double 1.220 0.020
MPZ C14 C15 single 1.500 0.020
MPZ N17 C15 single 1.330 0.020
MPZ C14 C13 double 1.390 0.020
MPZ C11 C14 single 1.390 0.020
MPZ C13 C12 single 1.390 0.020
MPZ H13 C13 single 1.083 0.020
MPZ C12 C09 double 1.390 0.020
MPZ H12 C12 single 1.083 0.020
MPZ C10 C11 double 1.390 0.020
MPZ H11 C11 single 1.083 0.020
MPZ C09 C10 single 1.390 0.020
MPZ H10 C10 single 1.083 0.020
MPZ C08 C09 single 1.511 0.020
MPZ N07 C08 single 1.469 0.020
MPZ H081 C08 single 1.092 0.020
MPZ H082 C08 single 1.092 0.020
MPZ N07 C06 single 1.469 0.020
MPZ C04 N07 single 1.469 0.020
MPZ C06 C05 single 1.524 0.020
MPZ H061 C06 single 1.092 0.020
MPZ H062 C06 single 1.092 0.020
MPZ C05 NP2 single 1.469 0.020
MPZ H051 C05 single 1.092 0.020
MPZ H052 C05 single 1.092 0.020
MPZ C03 C04 single 1.524 0.020
MPZ H041 C04 single 1.092 0.020
MPZ H042 C04 single 1.092 0.020
MPZ NP2 C03 single 1.469 0.020
MPZ H031 C03 single 1.092 0.020
MPZ H032 C03 single 1.092 0.020
MPZ C01 NP2 single 1.469 0.020
MPZ H011 C01 single 1.059 0.020
MPZ H012 C01 single 1.059 0.020
MPZ H013 C01 single 1.059 0.020
MPZ C18 N17 single 1.350 0.020
MPZ H17 N17 single 1.010 0.020
MPZ C18 C19 double 1.390 0.020
MPZ C22 C18 single 1.390 0.020
MPZ C19 C20 single 1.390 0.020
MPZ H19 C19 single 1.083 0.020
MPZ C20 C21 double 1.390 0.020
MPZ H20 C20 single 1.083 0.020
MPZ C21 C23 single 1.390 0.020
MPZ H21 C21 single 1.083 0.020
MPZ C23 C22 double 1.390 0.020
MPZ N24 C23 single 1.350 0.020
MPZ H22 C22 single 1.083 0.020
MPZ C25 N24 single 1.350 0.020
MPZ H24 N24 single 1.010 0.020
MPZ C25 N26 double 1.350 0.020
MPZ N29 C25 single 1.350 0.020
MPZ N26 C27 single 1.337 0.020
MPZ C27 C28 double 1.390 0.020
MPZ H27 C27 single 1.083 0.020
MPZ C28 C30 single 1.390 0.020
MPZ H28 C28 single 1.083 0.020
MPZ C30 N29 double 1.350 0.020
MPZ C31 C30 single 1.487 0.020
MPZ C31 C32 single 1.390 0.020
MPZ C33 C31 double 1.390 0.020
MPZ C32 C36 double 1.390 0.020
MPZ H32 C32 single 1.083 0.020
MPZ C36 C35 single 1.390 0.020
MPZ H36 C36 single 1.083 0.020
MPZ C35 N34 double 1.337 0.020
MPZ H35 C35 single 1.083 0.020
MPZ N34 C33 single 1.337 0.020
MPZ H33 C33 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
MPZ O16 C15 C14 120.500 3.000
MPZ O16 C15 N17 123.000 3.000
MPZ C14 C15 N17 120.000 3.000
MPZ C15 C14 C11 120.000 3.000
MPZ C15 C14 C13 120.000 3.000
MPZ C11 C14 C13 120.000 3.000
MPZ C14 C11 H11 120.000 3.000
MPZ C14 C11 C10 120.000 3.000
MPZ H11 C11 C10 120.000 3.000
MPZ C11 C10 H10 120.000 3.000
MPZ C11 C10 C09 120.000 3.000
MPZ H10 C10 C09 120.000 3.000
MPZ C10 C09 C08 120.000 3.000
MPZ C10 C09 C12 120.000 3.000
MPZ C08 C09 C12 120.000 3.000
MPZ C09 C08 H081 109.470 3.000
MPZ C09 C08 H082 109.470 3.000
MPZ C09 C08 N07 109.500 3.000
MPZ H081 C08 H082 107.900 3.000
MPZ H081 C08 N07 109.470 3.000
MPZ H082 C08 N07 109.470 3.000
MPZ C08 N07 C04 109.470 3.000
MPZ C08 N07 C06 109.470 3.000
MPZ C04 N07 C06 109.470 3.000
MPZ N07 C04 H041 109.470 3.000
MPZ N07 C04 H042 109.470 3.000
MPZ N07 C04 C03 109.470 3.000
MPZ H041 C04 H042 107.900 3.000
MPZ H041 C04 C03 109.470 3.000
MPZ H042 C04 C03 109.470 3.000
MPZ C04 C03 H031 109.470 3.000
MPZ C04 C03 H032 109.470 3.000
MPZ C04 C03 NP2 109.470 3.000
MPZ H031 C03 H032 107.900 3.000
MPZ H031 C03 NP2 109.470 3.000
MPZ H032 C03 NP2 109.470 3.000
MPZ C03 NP2 C01 109.470 3.000
MPZ C03 NP2 C05 109.470 3.000
MPZ C01 NP2 C05 109.470 3.000
MPZ NP2 C01 H013 109.470 3.000
MPZ NP2 C01 H012 109.470 3.000
MPZ NP2 C01 H011 109.470 3.000
MPZ H013 C01 H012 109.470 3.000
MPZ H013 C01 H011 109.470 3.000
MPZ H012 C01 H011 109.470 3.000
MPZ NP2 C05 H051 109.470 3.000
MPZ NP2 C05 H052 109.470 3.000
MPZ NP2 C05 C06 109.470 3.000
MPZ H051 C05 H052 107.900 3.000
MPZ H051 C05 C06 109.470 3.000
MPZ H052 C05 C06 109.470 3.000
MPZ C05 C06 H062 109.470 3.000
MPZ C05 C06 H061 109.470 3.000
MPZ C05 C06 N07 109.470 3.000
MPZ H062 C06 H061 107.900 3.000
MPZ H062 C06 N07 109.470 3.000
MPZ H061 C06 N07 109.470 3.000
MPZ C09 C12 H12 120.000 3.000
MPZ C09 C12 C13 120.000 3.000
MPZ H12 C12 C13 120.000 3.000
MPZ C12 C13 H13 120.000 3.000
MPZ C12 C13 C14 120.000 3.000
MPZ H13 C13 C14 120.000 3.000
MPZ C15 N17 H17 120.000 3.000
MPZ C15 N17 C18 120.000 3.000
MPZ H17 N17 C18 120.000 3.000
MPZ N17 C18 C22 120.000 3.000
MPZ N17 C18 C19 120.000 3.000
MPZ C22 C18 C19 120.000 3.000
MPZ C18 C22 H22 120.000 3.000
MPZ C18 C22 C23 120.000 3.000
MPZ H22 C22 C23 120.000 3.000
MPZ C22 C23 C21 120.000 3.000
MPZ C22 C23 N24 120.000 3.000
MPZ C21 C23 N24 120.000 3.000
MPZ C23 C21 H21 120.000 3.000
MPZ C23 C21 C20 120.000 3.000
MPZ H21 C21 C20 120.000 3.000
MPZ C21 C20 H20 120.000 3.000
MPZ C21 C20 C19 120.000 3.000
MPZ H20 C20 C19 120.000 3.000
MPZ C20 C19 H19 120.000 3.000
MPZ C20 C19 C18 120.000 3.000
MPZ H19 C19 C18 120.000 3.000
MPZ C23 N24 H24 120.000 3.000
MPZ C23 N24 C25 120.000 3.000
MPZ H24 N24 C25 120.000 3.000
MPZ N24 C25 N29 120.000 3.000
MPZ N24 C25 N26 120.000 3.000
MPZ N29 C25 N26 120.000 3.000
MPZ C25 N29 C30 120.000 3.000
MPZ N29 C30 C28 120.000 3.000
MPZ N29 C30 C31 120.000 3.000
MPZ C28 C30 C31 120.000 3.000
MPZ C30 C28 H28 120.000 3.000
MPZ C30 C28 C27 120.000 3.000
MPZ H28 C28 C27 120.000 3.000
MPZ C28 C27 H27 120.000 3.000
MPZ C28 C27 N26 120.000 3.000
MPZ H27 C27 N26 120.000 3.000
MPZ C27 N26 C25 120.000 3.000
MPZ C30 C31 C33 120.000 3.000
MPZ C30 C31 C32 120.000 3.000
MPZ C33 C31 C32 120.000 3.000
MPZ C31 C33 H33 120.000 3.000
MPZ C31 C33 N34 120.000 3.000
MPZ H33 C33 N34 120.000 3.000
MPZ C33 N34 C35 120.000 3.000
MPZ N34 C35 H35 120.000 3.000
MPZ N34 C35 C36 120.000 3.000
MPZ H35 C35 C36 120.000 3.000
MPZ C35 C36 H36 120.000 3.000
MPZ C35 C36 C32 120.000 3.000
MPZ H36 C36 C32 120.000 3.000
MPZ C36 C32 H32 120.000 3.000
MPZ C36 C32 C31 120.000 3.000
MPZ H32 C32 C31 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
MPZ var_1 O16 C15 C14 C11 179.992 20.000 1
MPZ CONST_1 C15 C14 C13 C12 180.000 0.000 0
MPZ CONST_2 C15 C14 C11 C10 180.000 0.000 0
MPZ CONST_3 C14 C11 C10 C09 0.000 0.000 0
MPZ CONST_4 C11 C10 C09 C12 0.000 0.000 0
MPZ var_2 C10 C09 C08 N07 -90.249 20.000 2
MPZ var_3 C09 C08 N07 C04 65.988 20.000 1
MPZ var_4 C08 N07 C06 C05 180.000 20.000 1
MPZ var_5 C08 N07 C04 C03 180.000 20.000 1
MPZ var_6 N07 C04 C03 NP2 -60.000 20.000 3
MPZ var_7 C04 C03 NP2 C05 60.000 20.000 1
MPZ var_8 C03 NP2 C01 H011 66.063 20.000 1
MPZ var_9 C03 NP2 C05 C06 -60.000 20.000 1
MPZ var_10 NP2 C05 C06 N07 60.000 20.000 3
MPZ CONST_5 C10 C09 C12 C13 0.000 0.000 0
MPZ CONST_6 C09 C12 C13 C14 0.000 0.000 0
MPZ CONST_7 O16 C15 N17 C18 0.000 0.000 0
MPZ var_11 C15 N17 C18 C22 -32.891 20.000 1
MPZ CONST_8 N17 C18 C19 C20 180.000 0.000 0
MPZ CONST_9 N17 C18 C22 C23 180.000 0.000 0
MPZ CONST_10 C18 C22 C23 N24 180.000 0.000 0
MPZ CONST_11 C22 C23 C21 C20 0.000 0.000 0
MPZ CONST_12 C23 C21 C20 C19 0.000 0.000 0
MPZ CONST_13 C21 C20 C19 C18 0.000 0.000 0
MPZ var_12 C22 C23 N24 C25 146.933 20.000 1
MPZ var_13 C23 N24 C25 N29 174.717 20.000 1
MPZ CONST_14 N24 C25 N26 C27 180.000 0.000 0
MPZ CONST_15 N24 C25 N29 C30 180.000 0.000 0
MPZ CONST_16 C25 N29 C30 C31 180.000 0.000 0
MPZ CONST_17 N29 C30 C28 C27 0.000 0.000 0
MPZ CONST_18 C30 C28 C27 N26 0.000 0.000 0
MPZ CONST_19 C28 C27 N26 C25 0.000 0.000 0
MPZ CONST_20 N29 C30 C31 C33 180.000 0.000 0
MPZ CONST_21 C30 C31 C32 C36 180.000 0.000 0
MPZ CONST_22 C30 C31 C33 N34 180.000 0.000 0
MPZ CONST_23 C31 C33 N34 C35 0.000 0.000 0
MPZ CONST_24 C33 N34 C35 C36 0.000 0.000 0
MPZ CONST_25 N34 C35 C36 C32 0.000 0.000 0
MPZ CONST_26 C35 C36 C32 C31 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
MPZ chir_01 N07 C08 C06 C04 positiv
MPZ chir_02 NP2 C05 C03 C01 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
MPZ plan-1 C15 0.020
MPZ plan-1 O16 0.020
MPZ plan-1 C14 0.020
MPZ plan-1 N17 0.020
MPZ plan-1 H17 0.020
MPZ plan-2 C14 0.020
MPZ plan-2 C15 0.020
MPZ plan-2 C13 0.020
MPZ plan-2 C11 0.020
MPZ plan-2 C12 0.020
MPZ plan-2 C10 0.020
MPZ plan-2 C09 0.020
MPZ plan-2 H13 0.020
MPZ plan-2 H12 0.020
MPZ plan-2 H11 0.020
MPZ plan-2 H10 0.020
MPZ plan-2 C08 0.020
MPZ plan-3 N17 0.020
MPZ plan-3 C15 0.020
MPZ plan-3 C18 0.020
MPZ plan-3 H17 0.020
MPZ plan-4 C18 0.020
MPZ plan-4 N17 0.020
MPZ plan-4 C19 0.020
MPZ plan-4 C22 0.020
MPZ plan-4 C20 0.020
MPZ plan-4 C21 0.020
MPZ plan-4 C23 0.020
MPZ plan-4 H19 0.020
MPZ plan-4 H20 0.020
MPZ plan-4 H21 0.020
MPZ plan-4 N24 0.020
MPZ plan-4 H22 0.020
MPZ plan-4 H17 0.020
MPZ plan-4 H24 0.020
MPZ plan-5 N24 0.020
MPZ plan-5 C23 0.020
MPZ plan-5 C25 0.020
MPZ plan-5 H24 0.020
MPZ plan-6 C25 0.020
MPZ plan-6 N24 0.020
MPZ plan-6 N26 0.020
MPZ plan-6 N29 0.020
MPZ plan-6 C27 0.020
MPZ plan-6 C28 0.020
MPZ plan-6 C30 0.020
MPZ plan-6 H27 0.020
MPZ plan-6 H28 0.020
MPZ plan-6 C31 0.020
MPZ plan-6 H24 0.020
MPZ plan-7 C31 0.020
MPZ plan-7 C30 0.020
MPZ plan-7 C32 0.020
MPZ plan-7 C33 0.020
MPZ plan-7 C36 0.020
MPZ plan-7 C35 0.020
MPZ plan-7 N34 0.020
MPZ plan-7 H32 0.020
MPZ plan-7 H36 0.020
MPZ plan-7 H35 0.020
MPZ plan-7 H33 0.020
# ------------------------------------------------------
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