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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
UIB UIB '(1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3' non-polymer 65 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UIB
#
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
UIB O21 O O 0.000 0.000 0.000 0.000
UIB C20 C C 0.000 -0.111 -0.499 1.099
UIB C22 C CH1 0.000 0.243 -1.930 1.435
UIB H22 H H 0.000 1.325 -2.123 1.428
UIB N19 N N 0.000 -0.593 0.137 2.175
UIB C23 C CH2 0.000 -1.051 1.527 2.176
UIB H231 H H 0.000 -0.424 2.117 1.504
UIB H232 H H 0.000 -0.981 1.933 3.187
UIB C24 C CR6 0.000 -2.483 1.584 1.708
UIB C25 C CR16 0.000 -2.764 1.739 0.363
UIB H25 H H 0.000 -1.957 1.824 -0.353
UIB C26 C CR6 0.000 -4.080 1.787 -0.068
UIB O27 O O2 0.000 -4.619 1.927 -1.313
UIB C28 C CH2 0.000 -5.989 1.505 -1.190
UIB H281 H H 0.000 -6.113 0.440 -1.395
UIB H282 H H 0.000 -6.658 2.079 -1.834
UIB O29 O O2 0.000 -6.304 1.769 0.189
UIB C30 C CR6 0.000 -5.117 1.690 0.857
UIB C31 C CR16 0.000 -4.826 1.540 2.203
UIB H31 H H 0.000 -5.630 1.465 2.925
UIB C32 C CR16 0.000 -3.512 1.487 2.627
UIB H32 H H 0.000 -3.288 1.369 3.680
UIB C17 C CH1 0.000 -0.571 -0.730 3.358
UIB H17 H H 0.000 -1.511 -0.632 3.918
UIB C18 C CH2 0.000 0.617 -0.370 4.253
UIB H181 H H 0.000 1.529 -0.344 3.653
UIB H182 H H 0.000 0.720 -1.121 5.039
UIB C41 C CH3 0.000 0.380 1.004 4.885
UIB H413 H H 0.000 0.417 1.753 4.136
UIB H412 H H 0.000 -0.572 1.023 5.352
UIB H411 H H 0.000 1.129 1.197 5.610
UIB C16 C CH1 0.000 -0.416 -2.168 2.825
UIB H16 H H 0.000 0.190 -2.807 3.483
UIB C15 C CT 0.000 -1.805 -2.758 2.531
UIB C13 C CH3 0.000 -1.922 -4.171 3.104
UIB H133 H H 0.000 -1.170 -4.787 2.682
UIB H132 H H 0.000 -1.802 -4.139 4.156
UIB H131 H H 0.000 -2.875 -4.570 2.870
UIB C14 C CH3 0.000 -2.892 -1.860 3.127
UIB H143 H H 0.000 -2.777 -1.814 4.179
UIB H142 H H 0.000 -2.807 -0.885 2.721
UIB H141 H H 0.000 -3.846 -2.256 2.894
UIB N11 N NT 0.000 -1.939 -2.799 1.042
UIB C12 C CH3 0.000 -2.594 -4.073 0.720
UIB H123 H H 0.000 -2.019 -4.873 1.108
UIB H122 H H 0.000 -3.561 -4.091 1.151
UIB H121 H H 0.000 -2.674 -4.173 -0.331
UIB C10 C CH1 0.000 -0.554 -2.885 0.514
UIB H10 H H 0.000 -0.171 -3.911 0.597
UIB C7 C CR6 0.000 -0.499 -2.412 -0.917
UIB C6 C CR16 0.000 0.531 -2.828 -1.740
UIB H6 H H 0.000 1.296 -3.492 -1.357
UIB C5 C CR16 0.000 0.587 -2.398 -3.051
UIB H5 H H 0.000 1.393 -2.725 -3.695
UIB C8 C CR16 0.000 -1.482 -1.566 -1.401
UIB H8 H H 0.000 -2.291 -1.250 -0.753
UIB C9 C CR16 0.000 -1.432 -1.126 -2.707
UIB H9 H H 0.000 -2.197 -0.457 -3.083
UIB C4 C CR6 0.000 -0.398 -1.542 -3.543
UIB C3 C C 0.000 -0.343 -1.077 -4.947
UIB N2 N N 0.000 0.626 -1.467 -5.726
UIB HN2 H H 0.000 0.673 -1.171 -6.640
UIB N1 N NH2 0.000 -1.317 -0.231 -5.432
UIB HN12 H H 0.000 -2.081 0.082 -4.835
UIB HN11 H H 0.000 -1.292 0.097 -6.396
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
UIB O21 n/a C20 START
UIB C20 O21 N19 .
UIB C22 C20 H22 .
UIB H22 C22 . .
UIB N19 C20 C17 .
UIB C23 N19 C24 .
UIB H231 C23 . .
UIB H232 C23 . .
UIB C24 C23 C25 .
UIB C25 C24 C26 .
UIB H25 C25 . .
UIB C26 C25 O27 .
UIB O27 C26 C28 .
UIB C28 O27 O29 .
UIB H281 C28 . .
UIB H282 C28 . .
UIB O29 C28 C30 .
UIB C30 O29 C31 .
UIB C31 C30 C32 .
UIB H31 C31 . .
UIB C32 C31 H32 .
UIB H32 C32 . .
UIB C17 N19 C16 .
UIB H17 C17 . .
UIB C18 C17 C41 .
UIB H181 C18 . .
UIB H182 C18 . .
UIB C41 C18 H411 .
UIB H413 C41 . .
UIB H412 C41 . .
UIB H411 C41 . .
UIB C16 C17 C15 .
UIB H16 C16 . .
UIB C15 C16 N11 .
UIB C13 C15 H131 .
UIB H133 C13 . .
UIB H132 C13 . .
UIB H131 C13 . .
UIB C14 C15 H141 .
UIB H143 C14 . .
UIB H142 C14 . .
UIB H141 C14 . .
UIB N11 C15 C10 .
UIB C12 N11 H121 .
UIB H123 C12 . .
UIB H122 C12 . .
UIB H121 C12 . .
UIB C10 N11 C7 .
UIB H10 C10 . .
UIB C7 C10 C8 .
UIB C6 C7 C5 .
UIB H6 C6 . .
UIB C5 C6 H5 .
UIB H5 C5 . .
UIB C8 C7 C9 .
UIB H8 C8 . .
UIB C9 C8 C4 .
UIB H9 C9 . .
UIB C4 C9 C3 .
UIB C3 C4 N1 .
UIB N2 C3 HN2 .
UIB HN2 N2 . .
UIB N1 C3 HN11 .
UIB HN12 N1 . .
UIB HN11 N1 . END
UIB C4 C5 . ADD
UIB C10 C22 . ADD
UIB C22 C16 . ADD
UIB C24 C32 . ADD
UIB C30 C26 . 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
UIB N1 C3 single 1.332 0.020
UIB HN11 N1 single 1.010 0.020
UIB HN12 N1 single 1.010 0.020
UIB N2 C3 double 1.260 0.020
UIB C3 C4 single 1.500 0.020
UIB HN2 N2 single 0.954 0.020
UIB C4 C5 single 1.390 0.020
UIB C4 C9 double 1.390 0.020
UIB C5 C6 double 1.390 0.020
UIB H5 C5 single 1.083 0.020
UIB C6 C7 single 1.390 0.020
UIB H6 C6 single 1.083 0.020
UIB C7 C10 single 1.480 0.020
UIB C8 C7 double 1.390 0.020
UIB C10 C22 single 1.524 0.020
UIB C10 N11 single 1.469 0.020
UIB H10 C10 single 1.099 0.020
UIB C22 C16 single 1.524 0.020
UIB C22 C20 single 1.500 0.020
UIB H22 C22 single 1.099 0.020
UIB C15 C16 single 1.524 0.020
UIB C16 C17 single 1.524 0.020
UIB H16 C16 single 1.099 0.020
UIB C13 C15 single 1.524 0.020
UIB C14 C15 single 1.524 0.020
UIB N11 C15 single 1.472 0.020
UIB H131 C13 single 1.059 0.020
UIB H132 C13 single 1.059 0.020
UIB H133 C13 single 1.059 0.020
UIB H141 C14 single 1.059 0.020
UIB H142 C14 single 1.059 0.020
UIB H143 C14 single 1.059 0.020
UIB C12 N11 single 1.469 0.020
UIB H121 C12 single 1.059 0.020
UIB H122 C12 single 1.059 0.020
UIB H123 C12 single 1.059 0.020
UIB C17 N19 single 1.455 0.020
UIB C18 C17 single 1.524 0.020
UIB H17 C17 single 1.099 0.020
UIB C23 N19 single 1.455 0.020
UIB N19 C20 single 1.330 0.020
UIB C24 C23 single 1.511 0.020
UIB H231 C23 single 1.092 0.020
UIB H232 C23 single 1.092 0.020
UIB C24 C32 single 1.390 0.020
UIB C25 C24 double 1.390 0.020
UIB C32 C31 double 1.390 0.020
UIB H32 C32 single 1.083 0.020
UIB C31 C30 single 1.390 0.020
UIB H31 C31 single 1.083 0.020
UIB C30 C26 double 1.487 0.020
UIB C30 O29 single 1.370 0.020
UIB C26 C25 single 1.390 0.020
UIB O27 C26 single 1.370 0.020
UIB H25 C25 single 1.083 0.020
UIB C28 O27 single 1.426 0.020
UIB O29 C28 single 1.426 0.020
UIB H281 C28 single 1.092 0.020
UIB H282 C28 single 1.092 0.020
UIB C20 O21 double 1.220 0.020
UIB C41 C18 single 1.513 0.020
UIB H181 C18 single 1.092 0.020
UIB H182 C18 single 1.092 0.020
UIB H411 C41 single 1.059 0.020
UIB H412 C41 single 1.059 0.020
UIB H413 C41 single 1.059 0.020
UIB C9 C8 single 1.390 0.020
UIB H8 C8 single 1.083 0.020
UIB H9 C9 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
UIB O21 C20 C22 120.500 3.000
UIB O21 C20 N19 123.000 3.000
UIB C22 C20 N19 116.500 3.000
UIB C20 C22 H22 108.810 3.000
UIB C20 C22 C10 109.470 3.000
UIB C20 C22 C16 109.470 3.000
UIB C10 C22 C16 111.000 3.000
UIB H22 C22 C10 108.340 3.000
UIB H22 C22 C16 108.340 3.000
UIB C20 N19 C23 127.000 3.000
UIB C20 N19 C17 121.000 3.000
UIB C23 N19 C17 112.000 3.000
UIB N19 C23 H231 109.470 3.000
UIB N19 C23 H232 109.470 3.000
UIB N19 C23 C24 109.470 3.000
UIB H231 C23 H232 107.900 3.000
UIB H231 C23 C24 109.470 3.000
UIB H232 C23 C24 109.470 3.000
UIB C23 C24 C25 120.000 3.000
UIB C23 C24 C32 120.000 3.000
UIB C25 C24 C32 120.000 3.000
UIB C24 C25 H25 120.000 3.000
UIB C24 C25 C26 120.000 3.000
UIB H25 C25 C26 120.000 3.000
UIB C25 C26 O27 120.000 3.000
UIB C25 C26 C30 120.000 3.000
UIB O27 C26 C30 120.000 3.000
UIB C26 O27 C28 120.000 3.000
UIB O27 C28 H281 109.470 3.000
UIB O27 C28 H282 109.470 3.000
UIB O27 C28 O29 109.500 3.000
UIB H281 C28 H282 107.900 3.000
UIB H281 C28 O29 109.470 3.000
UIB H282 C28 O29 109.470 3.000
UIB C28 O29 C30 120.000 3.000
UIB O29 C30 C31 120.000 3.000
UIB O29 C30 C26 120.000 3.000
UIB C31 C30 C26 120.000 3.000
UIB C30 C31 H31 120.000 3.000
UIB C30 C31 C32 120.000 3.000
UIB H31 C31 C32 120.000 3.000
UIB C31 C32 H32 120.000 3.000
UIB C31 C32 C24 120.000 3.000
UIB H32 C32 C24 120.000 3.000
UIB N19 C17 H17 109.470 3.000
UIB N19 C17 C18 105.000 3.000
UIB N19 C17 C16 105.000 3.000
UIB H17 C17 C18 108.340 3.000
UIB H17 C17 C16 108.340 3.000
UIB C18 C17 C16 111.000 3.000
UIB C17 C18 H181 109.470 3.000
UIB C17 C18 H182 109.470 3.000
UIB C17 C18 C41 111.000 3.000
UIB H181 C18 H182 107.900 3.000
UIB H181 C18 C41 109.470 3.000
UIB H182 C18 C41 109.470 3.000
UIB C18 C41 H413 109.470 3.000
UIB C18 C41 H412 109.470 3.000
UIB C18 C41 H411 109.470 3.000
UIB H413 C41 H412 109.470 3.000
UIB H413 C41 H411 109.470 3.000
UIB H412 C41 H411 109.470 3.000
UIB C17 C16 H16 108.340 3.000
UIB C17 C16 C15 111.000 3.000
UIB C17 C16 C22 111.000 3.000
UIB H16 C16 C15 108.340 3.000
UIB H16 C16 C22 108.340 3.000
UIB C15 C16 C22 111.000 3.000
UIB C16 C15 C13 111.000 3.000
UIB C16 C15 C14 111.000 3.000
UIB C16 C15 N11 109.500 3.000
UIB C13 C15 C14 111.000 3.000
UIB C13 C15 N11 109.500 3.000
UIB C14 C15 N11 109.500 3.000
UIB C15 C13 H133 109.470 3.000
UIB C15 C13 H132 109.470 3.000
UIB C15 C13 H131 109.470 3.000
UIB H133 C13 H132 109.470 3.000
UIB H133 C13 H131 109.470 3.000
UIB H132 C13 H131 109.470 3.000
UIB C15 C14 H143 109.470 3.000
UIB C15 C14 H142 109.470 3.000
UIB C15 C14 H141 109.470 3.000
UIB H143 C14 H142 109.470 3.000
UIB H143 C14 H141 109.470 3.000
UIB H142 C14 H141 109.470 3.000
UIB C15 N11 C12 109.500 3.000
UIB C15 N11 C10 109.500 3.000
UIB C12 N11 C10 109.470 3.000
UIB N11 C12 H123 109.470 3.000
UIB N11 C12 H122 109.470 3.000
UIB N11 C12 H121 109.470 3.000
UIB H123 C12 H122 109.470 3.000
UIB H123 C12 H121 109.470 3.000
UIB H122 C12 H121 109.470 3.000
UIB N11 C10 H10 109.500 3.000
UIB N11 C10 C7 109.500 3.000
UIB N11 C10 C22 109.500 3.000
UIB H10 C10 C7 109.470 3.000
UIB H10 C10 C22 108.340 3.000
UIB C7 C10 C22 109.470 3.000
UIB C10 C7 C6 120.000 3.000
UIB C10 C7 C8 120.000 3.000
UIB C6 C7 C8 120.000 3.000
UIB C7 C6 H6 120.000 3.000
UIB C7 C6 C5 120.000 3.000
UIB H6 C6 C5 120.000 3.000
UIB C6 C5 H5 120.000 3.000
UIB C6 C5 C4 120.000 3.000
UIB H5 C5 C4 120.000 3.000
UIB C7 C8 H8 120.000 3.000
UIB C7 C8 C9 120.000 3.000
UIB H8 C8 C9 120.000 3.000
UIB C8 C9 H9 120.000 3.000
UIB C8 C9 C4 120.000 3.000
UIB H9 C9 C4 120.000 3.000
UIB C9 C4 C3 120.000 3.000
UIB C9 C4 C5 120.000 3.000
UIB C3 C4 C5 120.000 3.000
UIB C4 C3 N2 120.000 3.000
UIB C4 C3 N1 120.000 3.000
UIB N2 C3 N1 120.000 3.000
UIB C3 N2 HN2 120.000 3.000
UIB C3 N1 HN12 120.000 3.000
UIB C3 N1 HN11 120.000 3.000
UIB HN12 N1 HN11 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
UIB var_1 O21 C20 C22 C10 -60.000 20.000 3
UIB var_2 C20 C22 C16 C17 -30.000 20.000 3
UIB CONST_1 O21 C20 N19 C17 180.000 0.000 0
UIB var_3 C20 N19 C23 C24 84.347 20.000 1
UIB var_4 N19 C23 C24 C25 -90.285 20.000 2
UIB CONST_2 C23 C24 C32 C31 180.000 0.000 0
UIB CONST_3 C23 C24 C25 C26 180.000 0.000 0
UIB CONST_4 C24 C25 C26 O27 180.000 0.000 0
UIB var_5 C25 C26 O27 C28 150.000 20.000 1
UIB var_6 C26 O27 C28 O29 30.000 20.000 1
UIB var_7 O27 C28 O29 C30 -30.000 20.000 1
UIB var_8 C28 O29 C30 C31 -150.000 20.000 1
UIB CONST_5 O29 C30 C26 C25 180.000 0.000 0
UIB CONST_6 O29 C30 C31 C32 180.000 0.000 0
UIB CONST_7 C30 C31 C32 C24 0.000 0.000 0
UIB var_9 C20 N19 C17 C16 -30.000 20.000 3
UIB var_10 N19 C17 C18 C41 69.187 20.000 3
UIB var_11 C17 C18 C41 H411 171.968 20.000 3
UIB var_12 N19 C17 C16 C15 -90.000 20.000 3
UIB var_13 C17 C16 C15 N11 120.000 20.000 1
UIB var_14 C16 C15 C13 H131 -178.563 20.000 1
UIB var_15 C16 C15 C14 H141 178.227 20.000 1
UIB var_16 C16 C15 N11 C10 30.000 20.000 1
UIB var_17 C15 N11 C12 H121 -177.471 20.000 1
UIB var_18 C15 N11 C10 C7 -150.000 20.000 1
UIB var_19 N11 C10 C22 C20 -60.000 20.000 3
UIB var_20 N11 C10 C7 C8 22.545 20.000 1
UIB CONST_8 C10 C7 C6 C5 180.000 0.000 0
UIB CONST_9 C7 C6 C5 C4 0.000 0.000 0
UIB CONST_10 C10 C7 C8 C9 180.000 0.000 0
UIB CONST_11 C7 C8 C9 C4 0.000 0.000 0
UIB CONST_12 C8 C9 C4 C3 180.000 0.000 0
UIB CONST_13 C9 C4 C5 C6 0.000 0.000 0
UIB var_21 C9 C4 C3 N1 -0.075 20.000 1
UIB CONST_14 C4 C3 N2 HN2 180.000 0.000 0
UIB CONST_15 C4 C3 N1 HN11 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
UIB chir_01 C10 C7 C22 N11 negativ
UIB chir_02 C22 C10 C16 C20 positiv
UIB chir_03 C16 C22 C15 C17 positiv
UIB chir_04 C15 C16 C13 C14 negativ
UIB chir_05 N11 C10 C15 C12 positiv
UIB chir_06 C17 C16 N19 C18 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
UIB plan-1 N1 0.020
UIB plan-1 C3 0.020
UIB plan-1 HN11 0.020
UIB plan-1 HN12 0.020
UIB plan-2 C3 0.020
UIB plan-2 N1 0.020
UIB plan-2 N2 0.020
UIB plan-2 C4 0.020
UIB plan-2 HN2 0.020
UIB plan-2 HN12 0.020
UIB plan-2 HN11 0.020
UIB plan-3 C4 0.020
UIB plan-3 C3 0.020
UIB plan-3 C5 0.020
UIB plan-3 C9 0.020
UIB plan-3 C6 0.020
UIB plan-3 C7 0.020
UIB plan-3 C8 0.020
UIB plan-3 H5 0.020
UIB plan-3 H6 0.020
UIB plan-3 C10 0.020
UIB plan-3 H8 0.020
UIB plan-3 H9 0.020
UIB plan-4 N19 0.020
UIB plan-4 C17 0.020
UIB plan-4 C23 0.020
UIB plan-4 C20 0.020
UIB plan-5 C24 0.020
UIB plan-5 C23 0.020
UIB plan-5 C32 0.020
UIB plan-5 C25 0.020
UIB plan-5 C31 0.020
UIB plan-5 C30 0.020
UIB plan-5 C26 0.020
UIB plan-5 H32 0.020
UIB plan-5 H31 0.020
UIB plan-5 O29 0.020
UIB plan-5 O27 0.020
UIB plan-5 H25 0.020
UIB plan-6 C20 0.020
UIB plan-6 C22 0.020
UIB plan-6 N19 0.020
UIB plan-6 O21 0.020
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