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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
LYR LYR '"N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-' peptide 71 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LYR
#
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
LYR N N NH2 0.000 0.000 0.000 0.000
LYR HN1 H H 0.000 -0.255 0.378 0.899
LYR HN2 H H 0.000 0.881 -0.476 -0.121
LYR CA C CH1 0.000 -0.898 0.140 -1.117
LYR HA H H 0.000 -0.446 0.808 -1.864
LYR CB C CH2 0.000 -1.226 -1.201 -1.775
LYR HB2 H H 0.000 -0.292 -1.584 -2.191
LYR HB3 H H 0.000 -1.926 -0.992 -2.586
LYR CG C CH2 0.000 -1.833 -2.246 -0.829
LYR HG2 H H 0.000 -2.772 -1.838 -0.448
LYR HG3 H H 0.000 -1.135 -2.385 -0.001
LYR CD C CH2 0.000 -2.098 -3.594 -1.509
LYR HD2 H H 0.000 -1.139 -3.984 -1.856
LYR HD3 H H 0.000 -2.748 -3.411 -2.367
LYR CE C CH2 0.000 -2.758 -4.613 -0.577
LYR HE2 H H 0.000 -2.073 -4.813 0.250
LYR HE3 H H 0.000 -2.925 -5.533 -1.141
LYR NZ N NH1 0.000 -4.026 -4.128 -0.051
LYR HNZ H H 0.000 -4.445 -3.242 -0.293
LYR C1 C CH2 0.000 -4.610 -5.096 0.872
LYR H1 H H 0.000 -3.904 -5.265 1.688
LYR H11 H H 0.000 -4.773 -6.032 0.334
LYR C2 C C1 0.000 -5.914 -4.603 1.429
LYR HC2 H H 0.000 -6.666 -4.347 0.702
LYR C3 C C 0.000 -6.268 -4.437 2.721
LYR C4 C CH3 0.000 -5.353 -4.705 3.886
LYR H43 H H 0.000 -4.399 -4.995 3.528
LYR H42 H H 0.000 -5.257 -3.827 4.471
LYR H41 H H 0.000 -5.757 -5.483 4.482
LYR C5 C C1 0.000 -7.623 -3.960 3.018
LYR H5 H H 0.000 -8.122 -4.415 3.857
LYR C6 C C1 0.000 -8.307 -3.013 2.352
LYR H6 H H 0.000 -9.300 -2.761 2.683
LYR C7 C C1 0.000 -7.757 -2.317 1.202
LYR H7 H H 0.000 -6.761 -2.607 0.912
LYR C80 C C 0.000 -8.331 -1.354 0.448
LYR C8 C CH3 0.000 -9.729 -0.902 0.800
LYR H83 H H 0.000 -9.722 0.134 1.027
LYR H82 H H 0.000 -10.377 -1.076 -0.020
LYR H81 H H 0.000 -10.076 -1.443 1.643
LYR C9 C C1 0.000 -7.685 -0.713 -0.698
LYR H9 H H 0.000 -6.689 -1.042 -0.941
LYR C10 C C1 0.000 -8.215 0.245 -1.475
LYR H10 H H 0.000 -9.210 0.593 -1.254
LYR C11 C C 0.000 -7.511 0.837 -2.601
LYR C17 C CT 0.000 -7.710 2.360 -2.790
LYR C18 C CH3 0.000 -7.479 3.144 -1.474
LYR H183 H H 0.000 -7.962 2.647 -0.670
LYR H182 H H 0.000 -6.439 3.205 -1.270
LYR H181 H H 0.000 -7.874 4.124 -1.566
LYR C19 C CH3 0.000 -9.149 2.637 -3.280
LYR H193 H H 0.000 -9.184 2.582 -4.339
LYR H192 H H 0.000 -9.812 1.916 -2.872
LYR H191 H H 0.000 -9.453 3.605 -2.971
LYR C16 C CH2 0.000 -6.703 2.945 -3.818
LYR H161 H H 0.000 -5.730 3.029 -3.329
LYR H162 H H 0.000 -7.052 3.939 -4.105
LYR C15 C CH2 0.000 -6.576 2.074 -5.055
LYR H151 H H 0.000 -5.869 2.536 -5.747
LYR H152 H H 0.000 -7.552 1.990 -5.537
LYR C14 C CH2 0.000 -6.079 0.689 -4.669
LYR H141 H H 0.000 -5.005 0.777 -4.491
LYR H142 H H 0.000 -6.252 0.040 -5.530
LYR C12 C C 0.000 -6.748 0.096 -3.445
LYR C13 C CH3 0.000 -6.456 -1.379 -3.306
LYR H133 H H 0.000 -5.491 -1.513 -2.887
LYR H132 H H 0.000 -7.178 -1.826 -2.672
LYR H131 H H 0.000 -6.492 -1.840 -4.259
LYR C C C 0.000 -2.162 0.780 -0.575
LYR O O OC -0.500 -2.391 1.013 0.632
LYR OXT O OC -0.500 -2.993 1.012 -1.481
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
LYR N n/a CA START
LYR HN1 N . .
LYR HN2 N . .
LYR CA N C .
LYR HA CA . .
LYR CB CA CG .
LYR HB2 CB . .
LYR HB3 CB . .
LYR CG CB CD .
LYR HG2 CG . .
LYR HG3 CG . .
LYR CD CG CE .
LYR HD2 CD . .
LYR HD3 CD . .
LYR CE CD NZ .
LYR HE2 CE . .
LYR HE3 CE . .
LYR NZ CE C1 .
LYR HNZ NZ . .
LYR C1 NZ C2 .
LYR H1 C1 . .
LYR H11 C1 . .
LYR C2 C1 C3 .
LYR HC2 C2 . .
LYR C3 C2 C5 .
LYR C4 C3 H41 .
LYR H43 C4 . .
LYR H42 C4 . .
LYR H41 C4 . .
LYR C5 C3 C6 .
LYR H5 C5 . .
LYR C6 C5 C7 .
LYR H6 C6 . .
LYR C7 C6 C80 .
LYR H7 C7 . .
LYR C80 C7 C9 .
LYR C8 C80 H81 .
LYR H83 C8 . .
LYR H82 C8 . .
LYR H81 C8 . .
LYR C9 C80 C10 .
LYR H9 C9 . .
LYR C10 C9 C11 .
LYR H10 C10 . .
LYR C11 C10 C17 .
LYR C17 C11 C16 .
LYR C18 C17 H181 .
LYR H183 C18 . .
LYR H182 C18 . .
LYR H181 C18 . .
LYR C19 C17 H191 .
LYR H193 C19 . .
LYR H192 C19 . .
LYR H191 C19 . .
LYR C16 C17 C15 .
LYR H161 C16 . .
LYR H162 C16 . .
LYR C15 C16 C14 .
LYR H151 C15 . .
LYR H152 C15 . .
LYR C14 C15 C12 .
LYR H141 C14 . .
LYR H142 C14 . .
LYR C12 C14 C13 .
LYR C13 C12 H131 .
LYR H133 C13 . .
LYR H132 C13 . .
LYR H131 C13 . .
LYR C CA . END
LYR O C . .
LYR OXT C . .
LYR C11 C12 . 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
LYR CA N single 1.450 0.020
LYR C CA single 1.500 0.020
LYR CB CA single 1.524 0.020
LYR HA CA single 1.099 0.020
LYR O C deloc 1.250 0.020
LYR OXT C deloc 1.250 0.020
LYR CG CB single 1.524 0.020
LYR HB2 CB single 1.092 0.020
LYR HB3 CB single 1.092 0.020
LYR CD CG single 1.524 0.020
LYR HG2 CG single 1.092 0.020
LYR HG3 CG single 1.092 0.020
LYR CE CD single 1.524 0.020
LYR HD2 CD single 1.092 0.020
LYR HD3 CD single 1.092 0.020
LYR NZ CE single 1.450 0.020
LYR HE2 CE single 1.092 0.020
LYR HE3 CE single 1.092 0.020
LYR C1 NZ single 1.450 0.020
LYR C2 C1 single 1.510 0.020
LYR H1 C1 single 1.092 0.020
LYR H11 C1 single 1.092 0.020
LYR C3 C2 double 1.340 0.020
LYR HC2 C2 single 1.077 0.020
LYR C4 C3 single 1.500 0.020
LYR C5 C3 single 1.475 0.020
LYR H41 C4 single 1.059 0.020
LYR H42 C4 single 1.059 0.020
LYR H43 C4 single 1.059 0.020
LYR C6 C5 double 1.330 0.020
LYR H5 C5 single 1.077 0.020
LYR C7 C6 single 1.460 0.020
LYR H6 C6 single 1.077 0.020
LYR C80 C7 double 1.340 0.020
LYR H7 C7 single 1.077 0.020
LYR C8 C80 single 1.500 0.020
LYR C9 C80 single 1.475 0.020
LYR H81 C8 single 1.059 0.020
LYR H82 C8 single 1.059 0.020
LYR H83 C8 single 1.059 0.020
LYR C10 C9 double 1.330 0.020
LYR H9 C9 single 1.077 0.020
LYR C11 C10 single 1.475 0.020
LYR H10 C10 single 1.077 0.020
LYR C11 C12 double 1.330 0.020
LYR C17 C11 single 1.507 0.020
LYR C13 C12 single 1.500 0.020
LYR C12 C14 single 1.510 0.020
LYR H131 C13 single 1.059 0.020
LYR H132 C13 single 1.059 0.020
LYR H133 C13 single 1.059 0.020
LYR C14 C15 single 1.524 0.020
LYR H141 C14 single 1.092 0.020
LYR H142 C14 single 1.092 0.020
LYR C15 C16 single 1.524 0.020
LYR H151 C15 single 1.092 0.020
LYR H152 C15 single 1.092 0.020
LYR C16 C17 single 1.524 0.020
LYR H161 C16 single 1.092 0.020
LYR H162 C16 single 1.092 0.020
LYR C18 C17 single 1.524 0.020
LYR C19 C17 single 1.524 0.020
LYR H181 C18 single 1.059 0.020
LYR H182 C18 single 1.059 0.020
LYR H183 C18 single 1.059 0.020
LYR H191 C19 single 1.059 0.020
LYR H192 C19 single 1.059 0.020
LYR H193 C19 single 1.059 0.020
LYR HN1 N single 1.010 0.020
LYR HN2 N single 1.010 0.020
LYR HNZ NZ single 1.010 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
LYR HN1 N HN2 120.000 3.000
LYR HN1 N CA 120.000 3.000
LYR HN2 N CA 120.000 3.000
LYR N CA HA 109.470 3.000
LYR N CA CB 109.470 3.000
LYR N CA C 109.470 3.000
LYR HA CA CB 108.340 3.000
LYR HA CA C 108.810 3.000
LYR CB CA C 109.470 3.000
LYR CA CB HB2 109.470 3.000
LYR CA CB HB3 109.470 3.000
LYR CA CB CG 111.000 3.000
LYR HB2 CB HB3 107.900 3.000
LYR HB2 CB CG 109.470 3.000
LYR HB3 CB CG 109.470 3.000
LYR CB CG HG2 109.470 3.000
LYR CB CG HG3 109.470 3.000
LYR CB CG CD 111.000 3.000
LYR HG2 CG HG3 107.900 3.000
LYR HG2 CG CD 109.470 3.000
LYR HG3 CG CD 109.470 3.000
LYR CG CD HD2 109.470 3.000
LYR CG CD HD3 109.470 3.000
LYR CG CD CE 111.000 3.000
LYR HD2 CD HD3 107.900 3.000
LYR HD2 CD CE 109.470 3.000
LYR HD3 CD CE 109.470 3.000
LYR CD CE HE2 109.470 3.000
LYR CD CE HE3 109.470 3.000
LYR CD CE NZ 112.000 3.000
LYR HE2 CE HE3 107.900 3.000
LYR HE2 CE NZ 109.470 3.000
LYR HE3 CE NZ 109.470 3.000
LYR CE NZ HNZ 118.500 3.000
LYR CE NZ C1 120.000 3.000
LYR HNZ NZ C1 118.500 3.000
LYR NZ C1 H1 109.470 3.000
LYR NZ C1 H11 109.470 3.000
LYR NZ C1 C2 111.600 3.000
LYR H1 C1 H11 107.900 3.000
LYR H1 C1 C2 109.470 3.000
LYR H11 C1 C2 109.470 3.000
LYR C1 C2 HC2 120.000 3.000
LYR C1 C2 C3 120.500 3.000
LYR HC2 C2 C3 120.000 3.000
LYR C2 C3 C4 120.000 3.000
LYR C2 C3 C5 120.000 3.000
LYR C4 C3 C5 120.000 3.000
LYR C3 C4 H43 109.470 3.000
LYR C3 C4 H42 109.470 3.000
LYR C3 C4 H41 109.470 3.000
LYR H43 C4 H42 109.470 3.000
LYR H43 C4 H41 109.470 3.000
LYR H42 C4 H41 109.470 3.000
LYR C3 C5 H5 120.000 3.000
LYR C3 C5 C6 120.000 3.000
LYR H5 C5 C6 120.000 3.000
LYR C5 C6 H6 120.000 3.000
LYR C5 C6 C7 120.000 3.000
LYR H6 C6 C7 120.000 3.000
LYR C6 C7 H7 120.000 3.000
LYR C6 C7 C80 120.000 3.000
LYR H7 C7 C80 120.000 3.000
LYR C7 C80 C8 120.000 3.000
LYR C7 C80 C9 120.000 3.000
LYR C8 C80 C9 120.000 3.000
LYR C80 C8 H83 109.470 3.000
LYR C80 C8 H82 109.470 3.000
LYR C80 C8 H81 109.470 3.000
LYR H83 C8 H82 109.470 3.000
LYR H83 C8 H81 109.470 3.000
LYR H82 C8 H81 109.470 3.000
LYR C80 C9 H9 120.000 3.000
LYR C80 C9 C10 120.000 3.000
LYR H9 C9 C10 120.000 3.000
LYR C9 C10 H10 120.000 3.000
LYR C9 C10 C11 120.000 3.000
LYR H10 C10 C11 120.000 3.000
LYR C10 C11 C17 120.000 3.000
LYR C10 C11 C12 120.000 3.000
LYR C17 C11 C12 120.000 3.000
LYR C11 C17 C18 109.470 3.000
LYR C11 C17 C19 109.470 3.000
LYR C11 C17 C16 109.470 3.000
LYR C18 C17 C19 111.000 3.000
LYR C18 C17 C16 111.000 3.000
LYR C19 C17 C16 111.000 3.000
LYR C17 C18 H183 109.470 3.000
LYR C17 C18 H182 109.470 3.000
LYR C17 C18 H181 109.470 3.000
LYR H183 C18 H182 109.470 3.000
LYR H183 C18 H181 109.470 3.000
LYR H182 C18 H181 109.470 3.000
LYR C17 C19 H193 109.470 3.000
LYR C17 C19 H192 109.470 3.000
LYR C17 C19 H191 109.470 3.000
LYR H193 C19 H192 109.470 3.000
LYR H193 C19 H191 109.470 3.000
LYR H192 C19 H191 109.470 3.000
LYR C17 C16 H161 109.470 3.000
LYR C17 C16 H162 109.470 3.000
LYR C17 C16 C15 111.000 3.000
LYR H161 C16 H162 107.900 3.000
LYR H161 C16 C15 109.470 3.000
LYR H162 C16 C15 109.470 3.000
LYR C16 C15 H151 109.470 3.000
LYR C16 C15 H152 109.470 3.000
LYR C16 C15 C14 111.000 3.000
LYR H151 C15 H152 107.900 3.000
LYR H151 C15 C14 109.470 3.000
LYR H152 C15 C14 109.470 3.000
LYR C15 C14 H141 109.470 3.000
LYR C15 C14 H142 109.470 3.000
LYR C15 C14 C12 109.470 3.000
LYR H141 C14 H142 107.900 3.000
LYR H141 C14 C12 109.470 3.000
LYR H142 C14 C12 109.470 3.000
LYR C14 C12 C13 120.000 3.000
LYR C14 C12 C11 120.000 3.000
LYR C13 C12 C11 120.000 3.000
LYR C12 C13 H133 109.470 3.000
LYR C12 C13 H132 109.470 3.000
LYR C12 C13 H131 109.470 3.000
LYR H133 C13 H132 109.470 3.000
LYR H133 C13 H131 109.470 3.000
LYR H132 C13 H131 109.470 3.000
LYR CA C O 118.500 3.000
LYR CA C OXT 118.500 3.000
LYR O C OXT 123.000 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
LYR var_1 HN2 N CA C 175.000 20.000 1
LYR var_2 N CA CB CG 57.085 20.000 3
LYR var_3 CA CB CG CD -177.788 20.000 3
LYR var_4 CB CG CD CE -177.591 20.000 3
LYR var_5 CG CD CE NZ 58.349 20.000 3
LYR var_6 CD CE NZ C1 -177.892 20.000 3
LYR var_7 CE NZ C1 C2 179.565 20.000 3
LYR var_8 NZ C1 C2 C3 -123.513 20.000 1
LYR CONST_1 C1 C2 C3 C5 -178.837 0.000 0
LYR var_9 C2 C3 C4 H41 -117.541 20.000 1
LYR var_10 C2 C3 C5 C6 -40.028 20.000 1
LYR CONST_2 C3 C5 C6 C7 0.009 0.000 0
LYR var_11 C5 C6 C7 C80 -179.963 20.000 1
LYR CONST_3 C6 C7 C80 C9 179.997 0.000 0
LYR var_12 C7 C80 C8 H81 0.021 20.000 1
LYR var_13 C7 C80 C9 C10 179.941 20.000 1
LYR CONST_4 C80 C9 C10 C11 -179.980 0.000 0
LYR var_14 C9 C10 C11 C17 -141.071 20.000 1
LYR var_15 C10 C11 C12 C14 180.000 20.000 1
LYR var_16 C10 C11 C17 C16 180.000 20.000 1
LYR var_17 C11 C17 C18 H181 -164.567 20.000 1
LYR var_18 C11 C17 C19 H191 152.441 20.000 1
LYR var_19 C11 C17 C16 C15 30.000 20.000 1
LYR var_20 C17 C16 C15 C14 -60.000 20.000 3
LYR var_21 C16 C15 C14 C12 30.000 20.000 3
LYR var_22 C15 C14 C12 C13 180.000 20.000 3
LYR var_23 C14 C12 C13 H131 -40.425 20.000 1
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
LYR chir_01 CA N C CB positiv
LYR chir_02 C17 C11 C16 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
LYR plan-1 N 0.020
LYR plan-1 CA 0.020
LYR plan-1 HN1 0.020
LYR plan-1 HN2 0.020
LYR plan-2 C 0.020
LYR plan-2 CA 0.020
LYR plan-2 O 0.020
LYR plan-2 OXT 0.020
LYR plan-3 NZ 0.020
LYR plan-3 CE 0.020
LYR plan-3 C1 0.020
LYR plan-3 HNZ 0.020
LYR plan-4 C2 0.020
LYR plan-4 C1 0.020
LYR plan-4 C3 0.020
LYR plan-4 HC2 0.020
LYR plan-4 C4 0.020
LYR plan-4 C5 0.020
LYR plan-4 H5 0.020
LYR plan-5 C5 0.020
LYR plan-5 C3 0.020
LYR plan-5 C6 0.020
LYR plan-5 H5 0.020
LYR plan-5 C7 0.020
LYR plan-5 H6 0.020
LYR plan-5 H7 0.020
LYR plan-6 C7 0.020
LYR plan-6 C6 0.020
LYR plan-6 C80 0.020
LYR plan-6 H7 0.020
LYR plan-6 C8 0.020
LYR plan-6 C9 0.020
LYR plan-6 H6 0.020
LYR plan-6 H9 0.020
LYR plan-7 C9 0.020
LYR plan-7 C80 0.020
LYR plan-7 C10 0.020
LYR plan-7 H9 0.020
LYR plan-7 C11 0.020
LYR plan-7 H10 0.020
LYR plan-8 C11 0.020
LYR plan-8 C10 0.020
LYR plan-8 C12 0.020
LYR plan-8 C17 0.020
LYR plan-8 H10 0.020
LYR plan-9 C12 0.020
LYR plan-9 C11 0.020
LYR plan-9 C13 0.020
LYR plan-9 C14 0.020
# ------------------------------------------------------
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