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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
SH1 SH1 'N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-' non-polymer 67 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SH1
#
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
SH1 O5 O O 0.000 0.000 0.000 0.000
SH1 C14 C C 0.000 -0.256 0.985 -0.660
SH1 N3 N NH1 0.000 0.457 1.255 -1.773
SH1 HA H H 0.000 0.243 2.074 -2.323
SH1 C15 C CH1 0.000 1.541 0.358 -2.184
SH1 H15 H H 0.000 1.312 -0.666 -1.859
SH1 C20 C CH2 0.000 2.852 0.815 -1.541
SH1 H201 H H 0.000 3.659 0.146 -1.846
SH1 H202 H H 0.000 2.752 0.791 -0.454
SH1 O6 O OH1 0.000 3.151 2.147 -1.963
SH1 HB H H 0.000 3.979 2.436 -1.557
SH1 C16 C CH2 0.000 1.680 0.391 -3.706
SH1 H161 H H 0.000 2.488 -0.276 -4.012
SH1 H162 H H 0.000 1.909 1.409 -4.028
SH1 C17 C CH2 0.000 0.369 -0.065 -4.348
SH1 H171 H H 0.000 -0.438 0.602 -4.040
SH1 H172 H H 0.000 0.142 -1.083 -4.025
SH1 C18 C CH2 0.000 0.508 -0.031 -5.871
SH1 H181 H H 0.000 1.317 -0.698 -6.177
SH1 H182 H H 0.000 0.736 0.987 -6.192
SH1 N4 N N 0.000 -0.747 -0.469 -6.486
SH1 C19 C C 0.000 -1.429 0.354 -7.233
SH1 N6 N NH2 0.000 -0.905 1.582 -7.557
SH1 H6N2 H H 0.000 0.015 1.861 -7.222
SH1 H6N1 H H 0.000 -1.427 2.234 -8.139
SH1 N5 N NH2 0.000 -2.672 -0.007 -7.696
SH1 H5N2 H H 0.000 -3.071 -0.915 -7.464
SH1 H5N1 H H 0.000 -3.215 0.626 -8.279
SH1 C12 C CH1 0.000 -1.370 1.906 -0.238
SH1 H12 H H 0.000 -2.127 1.955 -1.033
SH1 C13 C CH3 0.000 -0.805 3.305 0.016
SH1 H133 H H 0.000 -0.360 3.674 -0.872
SH1 H132 H H 0.000 -1.588 3.954 0.313
SH1 H131 H H 0.000 -0.076 3.259 0.782
SH1 N2 N NH1 0.000 -1.983 1.397 0.991
SH1 H2 H H 0.000 -1.430 0.871 1.652
SH1 C11 C C 0.000 -3.287 1.633 1.239
SH1 O4 O O 0.000 -3.951 2.265 0.447
SH1 C9 C CH1 0.000 -3.919 1.110 2.503
SH1 H9 H H 0.000 -3.837 0.014 2.528
SH1 C10 C CH2 0.000 -3.199 1.702 3.716
SH1 H101 H H 0.000 -2.146 1.414 3.690
SH1 H102 H H 0.000 -3.656 1.322 4.632
SH1 O3 O OH1 0.000 -3.305 3.127 3.685
SH1 H3 H H 0.000 -2.849 3.500 4.452
SH1 N1 N NH1 0.000 -5.331 1.496 2.539
SH1 H1 H H 0.000 -5.589 2.472 2.524
SH1 S1 S ST 0.000 -6.506 0.330 2.605
SH1 O1 O OS 0.000 -7.701 1.092 2.716
SH1 O2 O OS 0.000 -6.223 -0.467 1.463
SH1 C1 C CH2 0.000 -6.129 -0.551 4.145
SH1 H1C1 H H 0.000 -6.181 0.146 4.985
SH1 H1C2 H H 0.000 -5.124 -0.973 4.086
SH1 C2 C CH2 0.000 -7.145 -1.675 4.351
SH1 H2C1 H H 0.000 -7.093 -2.370 3.510
SH1 H2C2 H H 0.000 -8.150 -1.251 4.409
SH1 C3 C CR6 0.000 -6.832 -2.407 5.631
SH1 C5 C CR16 0.000 -5.981 -3.497 5.614
SH1 H5 H H 0.000 -5.542 -3.827 4.680
SH1 C7 C CR16 0.000 -5.691 -4.165 6.788
SH1 H7 H H 0.000 -5.020 -5.015 6.776
SH1 C8 C CR16 0.000 -6.259 -3.750 7.977
SH1 H8 H H 0.000 -6.034 -4.276 8.897
SH1 C6 C CR16 0.000 -7.113 -2.663 7.994
SH1 H6 H H 0.000 -7.557 -2.337 8.926
SH1 C4 C CR16 0.000 -7.399 -1.992 6.820
SH1 H4 H H 0.000 -8.068 -1.140 6.833
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
SH1 O5 n/a C14 START
SH1 C14 O5 C12 .
SH1 N3 C14 C15 .
SH1 HA N3 . .
SH1 C15 N3 C16 .
SH1 H15 C15 . .
SH1 C20 C15 O6 .
SH1 H201 C20 . .
SH1 H202 C20 . .
SH1 O6 C20 HB .
SH1 HB O6 . .
SH1 C16 C15 C17 .
SH1 H161 C16 . .
SH1 H162 C16 . .
SH1 C17 C16 C18 .
SH1 H171 C17 . .
SH1 H172 C17 . .
SH1 C18 C17 N4 .
SH1 H181 C18 . .
SH1 H182 C18 . .
SH1 N4 C18 C19 .
SH1 C19 N4 N5 .
SH1 N6 C19 H6N1 .
SH1 H6N2 N6 . .
SH1 H6N1 N6 . .
SH1 N5 C19 H5N1 .
SH1 H5N2 N5 . .
SH1 H5N1 N5 . .
SH1 C12 C14 N2 .
SH1 H12 C12 . .
SH1 C13 C12 H131 .
SH1 H133 C13 . .
SH1 H132 C13 . .
SH1 H131 C13 . .
SH1 N2 C12 C11 .
SH1 H2 N2 . .
SH1 C11 N2 C9 .
SH1 O4 C11 . .
SH1 C9 C11 N1 .
SH1 H9 C9 . .
SH1 C10 C9 O3 .
SH1 H101 C10 . .
SH1 H102 C10 . .
SH1 O3 C10 H3 .
SH1 H3 O3 . .
SH1 N1 C9 S1 .
SH1 H1 N1 . .
SH1 S1 N1 C1 .
SH1 O1 S1 . .
SH1 O2 S1 . .
SH1 C1 S1 C2 .
SH1 H1C1 C1 . .
SH1 H1C2 C1 . .
SH1 C2 C1 C3 .
SH1 H2C1 C2 . .
SH1 H2C2 C2 . .
SH1 C3 C2 C5 .
SH1 C5 C3 C7 .
SH1 H5 C5 . .
SH1 C7 C5 C8 .
SH1 H7 C7 . .
SH1 C8 C7 C6 .
SH1 H8 C8 . .
SH1 C6 C8 C4 .
SH1 H6 C6 . .
SH1 C4 C6 H4 .
SH1 H4 C4 . END
SH1 C3 C4 . 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
SH1 C2 C1 single 1.524 0.020
SH1 C1 S1 single 1.662 0.020
SH1 H1C1 C1 single 1.092 0.020
SH1 H1C2 C1 single 1.092 0.020
SH1 C3 C2 single 1.511 0.020
SH1 H2C1 C2 single 1.092 0.020
SH1 H2C2 C2 single 1.092 0.020
SH1 C3 C4 double 1.390 0.020
SH1 C5 C3 single 1.390 0.020
SH1 C4 C6 single 1.390 0.020
SH1 H4 C4 single 1.083 0.020
SH1 C7 C5 double 1.390 0.020
SH1 H5 C5 single 1.083 0.020
SH1 C6 C8 double 1.390 0.020
SH1 H6 C6 single 1.083 0.020
SH1 C8 C7 single 1.390 0.020
SH1 H7 C7 single 1.083 0.020
SH1 H8 C8 single 1.083 0.020
SH1 O1 S1 double 1.436 0.020
SH1 O2 S1 double 1.436 0.020
SH1 S1 N1 single 1.600 0.020
SH1 N1 C9 single 1.450 0.020
SH1 H1 N1 single 1.010 0.020
SH1 C10 C9 single 1.524 0.020
SH1 C9 C11 single 1.500 0.020
SH1 H9 C9 single 1.099 0.020
SH1 O3 C10 single 1.432 0.020
SH1 H101 C10 single 1.092 0.020
SH1 H102 C10 single 1.092 0.020
SH1 H3 O3 single 0.967 0.020
SH1 O4 C11 double 1.220 0.020
SH1 C11 N2 single 1.330 0.020
SH1 N2 C12 single 1.450 0.020
SH1 H2 N2 single 1.010 0.020
SH1 C13 C12 single 1.524 0.020
SH1 C12 C14 single 1.500 0.020
SH1 H12 C12 single 1.099 0.020
SH1 H131 C13 single 1.059 0.020
SH1 H132 C13 single 1.059 0.020
SH1 H133 C13 single 1.059 0.020
SH1 C14 O5 double 1.220 0.020
SH1 N3 C14 single 1.330 0.020
SH1 C15 N3 single 1.450 0.020
SH1 HA N3 single 1.010 0.020
SH1 C16 C15 single 1.524 0.020
SH1 C20 C15 single 1.524 0.020
SH1 H15 C15 single 1.099 0.020
SH1 C17 C16 single 1.524 0.020
SH1 H161 C16 single 1.092 0.020
SH1 H162 C16 single 1.092 0.020
SH1 C18 C17 single 1.524 0.020
SH1 H171 C17 single 1.092 0.020
SH1 H172 C17 single 1.092 0.020
SH1 N4 C18 single 1.455 0.020
SH1 H181 C18 single 1.092 0.020
SH1 H182 C18 single 1.092 0.020
SH1 C19 N4 double 1.260 0.020
SH1 N5 C19 single 1.332 0.020
SH1 N6 C19 single 1.332 0.020
SH1 H5N1 N5 single 1.010 0.020
SH1 H5N2 N5 single 1.010 0.020
SH1 H6N1 N6 single 1.010 0.020
SH1 H6N2 N6 single 1.010 0.020
SH1 O6 C20 single 1.432 0.020
SH1 H201 C20 single 1.092 0.020
SH1 H202 C20 single 1.092 0.020
SH1 HB O6 single 0.967 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
SH1 O5 C14 N3 123.000 3.000
SH1 O5 C14 C12 120.500 3.000
SH1 N3 C14 C12 116.500 3.000
SH1 C14 N3 HA 120.000 3.000
SH1 C14 N3 C15 121.500 3.000
SH1 HA N3 C15 118.500 3.000
SH1 N3 C15 H15 108.550 3.000
SH1 N3 C15 C20 110.000 3.000
SH1 N3 C15 C16 110.000 3.000
SH1 H15 C15 C20 108.340 3.000
SH1 H15 C15 C16 108.340 3.000
SH1 C20 C15 C16 109.470 3.000
SH1 C15 C20 H201 109.470 3.000
SH1 C15 C20 H202 109.470 3.000
SH1 C15 C20 O6 109.470 3.000
SH1 H201 C20 H202 107.900 3.000
SH1 H201 C20 O6 109.470 3.000
SH1 H202 C20 O6 109.470 3.000
SH1 C20 O6 HB 109.470 3.000
SH1 C15 C16 H161 109.470 3.000
SH1 C15 C16 H162 109.470 3.000
SH1 C15 C16 C17 111.000 3.000
SH1 H161 C16 H162 107.900 3.000
SH1 H161 C16 C17 109.470 3.000
SH1 H162 C16 C17 109.470 3.000
SH1 C16 C17 H171 109.470 3.000
SH1 C16 C17 H172 109.470 3.000
SH1 C16 C17 C18 111.000 3.000
SH1 H171 C17 H172 107.900 3.000
SH1 H171 C17 C18 109.470 3.000
SH1 H172 C17 C18 109.470 3.000
SH1 C17 C18 H181 109.470 3.000
SH1 C17 C18 H182 109.470 3.000
SH1 C17 C18 N4 105.000 3.000
SH1 H181 C18 H182 107.900 3.000
SH1 H181 C18 N4 109.470 3.000
SH1 H182 C18 N4 109.470 3.000
SH1 C18 N4 C19 127.000 3.000
SH1 N4 C19 N6 120.000 3.000
SH1 N4 C19 N5 120.000 3.000
SH1 N6 C19 N5 120.000 3.000
SH1 C19 N6 H6N2 120.000 3.000
SH1 C19 N6 H6N1 120.000 3.000
SH1 H6N2 N6 H6N1 120.000 3.000
SH1 C19 N5 H5N2 120.000 3.000
SH1 C19 N5 H5N1 120.000 3.000
SH1 H5N2 N5 H5N1 120.000 3.000
SH1 C14 C12 H12 108.810 3.000
SH1 C14 C12 C13 109.470 3.000
SH1 C14 C12 N2 111.600 3.000
SH1 H12 C12 C13 108.340 3.000
SH1 H12 C12 N2 108.550 3.000
SH1 C13 C12 N2 110.000 3.000
SH1 C12 C13 H133 109.470 3.000
SH1 C12 C13 H132 109.470 3.000
SH1 C12 C13 H131 109.470 3.000
SH1 H133 C13 H132 109.470 3.000
SH1 H133 C13 H131 109.470 3.000
SH1 H132 C13 H131 109.470 3.000
SH1 C12 N2 H2 118.500 3.000
SH1 C12 N2 C11 121.500 3.000
SH1 H2 N2 C11 120.000 3.000
SH1 N2 C11 O4 123.000 3.000
SH1 N2 C11 C9 116.500 3.000
SH1 O4 C11 C9 120.500 3.000
SH1 C11 C9 H9 108.810 3.000
SH1 C11 C9 C10 109.470 3.000
SH1 C11 C9 N1 111.600 3.000
SH1 H9 C9 C10 108.340 3.000
SH1 H9 C9 N1 108.550 3.000
SH1 C10 C9 N1 110.000 3.000
SH1 C9 C10 H101 109.470 3.000
SH1 C9 C10 H102 109.470 3.000
SH1 C9 C10 O3 109.470 3.000
SH1 H101 C10 H102 107.900 3.000
SH1 H101 C10 O3 109.470 3.000
SH1 H102 C10 O3 109.470 3.000
SH1 C10 O3 H3 109.470 3.000
SH1 C9 N1 H1 118.500 3.000
SH1 C9 N1 S1 120.000 3.000
SH1 H1 N1 S1 120.000 3.000
SH1 N1 S1 O1 109.500 3.000
SH1 N1 S1 O2 109.500 3.000
SH1 N1 S1 C1 109.500 3.000
SH1 O1 S1 O2 109.500 3.000
SH1 O1 S1 C1 109.500 3.000
SH1 O2 S1 C1 109.500 3.000
SH1 S1 C1 H1C1 109.500 3.000
SH1 S1 C1 H1C2 109.500 3.000
SH1 S1 C1 C2 109.500 3.000
SH1 H1C1 C1 H1C2 107.900 3.000
SH1 H1C1 C1 C2 109.470 3.000
SH1 H1C2 C1 C2 109.470 3.000
SH1 C1 C2 H2C1 109.470 3.000
SH1 C1 C2 H2C2 109.470 3.000
SH1 C1 C2 C3 109.470 3.000
SH1 H2C1 C2 H2C2 107.900 3.000
SH1 H2C1 C2 C3 109.470 3.000
SH1 H2C2 C2 C3 109.470 3.000
SH1 C2 C3 C5 120.000 3.000
SH1 C2 C3 C4 120.000 3.000
SH1 C5 C3 C4 120.000 3.000
SH1 C3 C5 H5 120.000 3.000
SH1 C3 C5 C7 120.000 3.000
SH1 H5 C5 C7 120.000 3.000
SH1 C5 C7 H7 120.000 3.000
SH1 C5 C7 C8 120.000 3.000
SH1 H7 C7 C8 120.000 3.000
SH1 C7 C8 H8 120.000 3.000
SH1 C7 C8 C6 120.000 3.000
SH1 H8 C8 C6 120.000 3.000
SH1 C8 C6 H6 120.000 3.000
SH1 C8 C6 C4 120.000 3.000
SH1 H6 C6 C4 120.000 3.000
SH1 C6 C4 H4 120.000 3.000
SH1 C6 C4 C3 120.000 3.000
SH1 H4 C4 C3 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
SH1 CONST_1 O5 C14 N3 C15 0.000 0.000 0
SH1 var_1 C14 N3 C15 C16 150.028 20.000 3
SH1 var_2 N3 C15 C20 O6 -60.045 20.000 3
SH1 var_3 C15 C20 O6 HB -179.971 20.000 1
SH1 var_4 N3 C15 C16 C17 -59.980 20.000 3
SH1 var_5 C15 C16 C17 C18 179.960 20.000 3
SH1 var_6 C16 C17 C18 N4 179.976 20.000 3
SH1 var_7 C17 C18 N4 C19 116.902 20.000 1
SH1 CONST_2 C18 N4 C19 N5 180.000 0.000 0
SH1 CONST_3 N4 C19 N6 H6N1 180.000 0.000 0
SH1 CONST_4 N4 C19 N5 H5N1 180.000 0.000 0
SH1 var_8 O5 C14 C12 N2 0.043 20.000 3
SH1 var_9 C14 C12 C13 H131 -59.995 20.000 3
SH1 var_10 C14 C12 N2 C11 -150.041 20.000 3
SH1 CONST_5 C12 N2 C11 C9 180.000 0.000 0
SH1 var_11 N2 C11 C9 N1 179.981 20.000 3
SH1 var_12 C11 C9 C10 O3 59.978 20.000 3
SH1 var_13 C9 C10 O3 H3 -179.973 20.000 1
SH1 var_14 C11 C9 N1 S1 120.009 20.000 3
SH1 var_15 C9 N1 S1 C1 60.020 20.000 1
SH1 var_16 N1 S1 C1 C2 179.936 20.000 1
SH1 var_17 S1 C1 C2 C3 179.983 20.000 3
SH1 var_18 C1 C2 C3 C5 -90.199 20.000 2
SH1 CONST_6 C2 C3 C4 C6 180.000 0.000 0
SH1 CONST_7 C2 C3 C5 C7 180.000 0.000 0
SH1 CONST_8 C3 C5 C7 C8 0.000 0.000 0
SH1 CONST_9 C5 C7 C8 C6 0.000 0.000 0
SH1 CONST_10 C7 C8 C6 C4 0.000 0.000 0
SH1 CONST_11 C8 C6 C4 C3 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
SH1 chir_01 S1 C1 O1 O2 positiv
SH1 chir_02 C9 N1 C10 C11 positiv
SH1 chir_03 C12 N2 C13 C14 negativ
SH1 chir_04 C15 N3 C16 C20 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
SH1 plan-1 C3 0.020
SH1 plan-1 C2 0.020
SH1 plan-1 C4 0.020
SH1 plan-1 C5 0.020
SH1 plan-1 C6 0.020
SH1 plan-1 C7 0.020
SH1 plan-1 C8 0.020
SH1 plan-1 H4 0.020
SH1 plan-1 H5 0.020
SH1 plan-1 H6 0.020
SH1 plan-1 H7 0.020
SH1 plan-1 H8 0.020
SH1 plan-2 N1 0.020
SH1 plan-2 S1 0.020
SH1 plan-2 C9 0.020
SH1 plan-2 H1 0.020
SH1 plan-3 C11 0.020
SH1 plan-3 C9 0.020
SH1 plan-3 O4 0.020
SH1 plan-3 N2 0.020
SH1 plan-3 H2 0.020
SH1 plan-4 N2 0.020
SH1 plan-4 C11 0.020
SH1 plan-4 C12 0.020
SH1 plan-4 H2 0.020
SH1 plan-5 C14 0.020
SH1 plan-5 C12 0.020
SH1 plan-5 O5 0.020
SH1 plan-5 N3 0.020
SH1 plan-5 HA 0.020
SH1 plan-6 N3 0.020
SH1 plan-6 C14 0.020
SH1 plan-6 C15 0.020
SH1 plan-6 HA 0.020
SH1 plan-7 N4 0.020
SH1 plan-7 C18 0.020
SH1 plan-7 C19 0.020
SH1 plan-7 N5 0.020
SH1 plan-7 N6 0.020
SH1 plan-7 H5N2 0.020
SH1 plan-7 H5N1 0.020
SH1 plan-7 H6N2 0.020
SH1 plan-7 H6N1 0.020
SH1 plan-8 N5 0.020
SH1 plan-8 C19 0.020
SH1 plan-8 H5N1 0.020
SH1 plan-8 H5N2 0.020
SH1 plan-9 N6 0.020
SH1 plan-9 C19 0.020
SH1 plan-9 H6N1 0.020
SH1 plan-9 H6N2 0.020
# ------------------------------------------------------
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