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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
GS2 GS2 '2-[(2-{[1-(N,N-dimethylglycyl)-5-met' non-polymer 66 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GS2
#
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
GS2 O3 O O 0.000 0.000 0.000 0.000
GS2 C20 C C 0.000 0.842 -0.814 -0.312
GS2 C21 C CH2 0.000 2.296 -0.419 -0.342
GS2 H21 H H 0.000 2.690 -0.562 -1.351
GS2 H21A H H 0.000 2.857 -1.043 0.358
GS2 N6 N NT 0.000 2.429 0.993 0.042
GS2 C23 C CH3 0.000 3.793 1.480 -0.203
GS2 H23B H H 0.000 3.861 2.497 0.082
GS2 H23A H H 0.000 4.479 0.907 0.365
GS2 H23 H H 0.000 4.022 1.385 -1.233
GS2 C22 C CH3 0.000 2.041 1.194 1.444
GS2 H22B H H 0.000 2.145 2.218 1.695
GS2 H22A H H 0.000 1.033 0.899 1.577
GS2 H22 H H 0.000 2.666 0.612 2.070
GS2 N5 N NR5 0.000 0.478 -2.072 -0.630
GS2 C14 C CR15 0.000 1.343 -3.078 -0.998
GS2 H14 H H 0.000 2.418 -2.977 -1.074
GS2 C15 C CR15 0.000 0.655 -4.200 -1.247
GS2 H15 H H 0.000 1.069 -5.152 -1.557
GS2 C16 C CR56 0.000 -0.763 -3.900 -1.023
GS2 C13 C CR56 0.000 -0.822 -2.550 -0.638
GS2 C12 C CR16 0.000 -2.051 -1.969 -0.353
GS2 H12 H H 0.000 -2.102 -0.929 -0.054
GS2 C17 C CR16 0.000 -1.937 -4.650 -1.121
GS2 H17 H H 0.000 -1.894 -5.690 -1.422
GS2 C18 C CR6 0.000 -3.151 -4.063 -0.831
GS2 O2 O O2 0.000 -4.296 -4.792 -0.920
GS2 C19 C CH3 0.000 -4.165 -6.160 -1.313
GS2 H19B H H 0.000 -5.123 -6.611 -1.344
GS2 H19A H H 0.000 -3.721 -6.210 -2.273
GS2 H19 H H 0.000 -3.556 -6.672 -0.615
GS2 C11 C CR6 0.000 -3.209 -2.718 -0.452
GS2 N4 N NH1 0.000 -4.446 -2.130 -0.165
GS2 HN4 H H 0.000 -5.221 -2.704 0.136
GS2 C10 C CR6 0.000 -4.608 -0.759 -0.295
GS2 N3 N NRD6 0.000 -5.751 -0.211 0.098
GS2 N7 N NRD6 0.000 -3.619 -0.048 -0.808
GS2 C24 C CR56 0.000 -3.733 1.271 -0.952
GS2 C27 C CR56 0.000 -4.932 1.891 -0.552
GS2 C26 C CR15 0.000 -4.763 3.319 -0.821
GS2 H26 H H 0.000 -5.487 4.101 -0.631
GS2 C25 C CR15 0.000 -3.539 3.472 -1.350
GS2 H25 H H 0.000 -3.109 4.416 -1.663
GS2 N8 N NR15 0.000 -2.913 2.253 -1.433
GS2 HN8 H H 0.000 -1.955 2.099 -1.808
GS2 C9 C CR6 0.000 -5.954 1.097 -0.008
GS2 N2 N NH1 0.000 -7.148 1.665 0.405
GS2 HN2 H H 0.000 -7.327 2.644 0.233
GS2 C8 C CR6 0.000 -8.100 0.887 1.055
GS2 C3 C CR6 0.000 -9.454 1.260 1.029
GS2 C2 C C 0.000 -9.874 2.475 0.312
GS2 O1 O O 0.000 -9.914 3.543 0.894
GS2 N1 N NH1 0.000 -10.214 2.406 -0.991
GS2 HN1 H H 0.000 -10.180 1.521 -1.476
GS2 C1 C CH3 0.000 -10.633 3.616 -1.705
GS2 H1B H H 0.000 -11.493 4.025 -1.239
GS2 H1A H H 0.000 -9.851 4.332 -1.684
GS2 H1 H H 0.000 -10.861 3.376 -2.712
GS2 C7 C CR16 0.000 -7.715 -0.258 1.739
GS2 H7 H H 0.000 -6.671 -0.544 1.769
GS2 C6 C CR16 0.000 -8.662 -1.033 2.380
GS2 H6 H H 0.000 -8.356 -1.928 2.908
GS2 C5 C CR16 0.000 -9.997 -0.674 2.353
GS2 H5 H H 0.000 -10.731 -1.289 2.859
GS2 C4 C CR6 0.000 -10.401 0.465 1.683
GS2 F1 F F 0.000 -11.707 0.811 1.660
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
GS2 O3 n/a C20 START
GS2 C20 O3 N5 .
GS2 C21 C20 N6 .
GS2 H21 C21 . .
GS2 H21A C21 . .
GS2 N6 C21 C22 .
GS2 C23 N6 H23 .
GS2 H23B C23 . .
GS2 H23A C23 . .
GS2 H23 C23 . .
GS2 C22 N6 H22 .
GS2 H22B C22 . .
GS2 H22A C22 . .
GS2 H22 C22 . .
GS2 N5 C20 C14 .
GS2 C14 N5 C15 .
GS2 H14 C14 . .
GS2 C15 C14 C16 .
GS2 H15 C15 . .
GS2 C16 C15 C17 .
GS2 C13 C16 C12 .
GS2 C12 C13 H12 .
GS2 H12 C12 . .
GS2 C17 C16 C18 .
GS2 H17 C17 . .
GS2 C18 C17 C11 .
GS2 O2 C18 C19 .
GS2 C19 O2 H19 .
GS2 H19B C19 . .
GS2 H19A C19 . .
GS2 H19 C19 . .
GS2 C11 C18 N4 .
GS2 N4 C11 C10 .
GS2 HN4 N4 . .
GS2 C10 N4 N7 .
GS2 N3 C10 . .
GS2 N7 C10 C24 .
GS2 C24 N7 C27 .
GS2 C27 C24 C9 .
GS2 C26 C27 C25 .
GS2 H26 C26 . .
GS2 C25 C26 N8 .
GS2 H25 C25 . .
GS2 N8 C25 HN8 .
GS2 HN8 N8 . .
GS2 C9 C27 N2 .
GS2 N2 C9 C8 .
GS2 HN2 N2 . .
GS2 C8 N2 C7 .
GS2 C3 C8 C2 .
GS2 C2 C3 N1 .
GS2 O1 C2 . .
GS2 N1 C2 C1 .
GS2 HN1 N1 . .
GS2 C1 N1 H1 .
GS2 H1B C1 . .
GS2 H1A C1 . .
GS2 H1 C1 . .
GS2 C7 C8 C6 .
GS2 H7 C7 . .
GS2 C6 C7 C5 .
GS2 H6 C6 . .
GS2 C5 C6 C4 .
GS2 H5 C5 . .
GS2 C4 C5 F1 .
GS2 F1 C4 . END
GS2 C3 C4 . ADD
GS2 C9 N3 . ADD
GS2 C11 C12 . ADD
GS2 C13 N5 . ADD
GS2 C24 N8 . 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
GS2 C1 N1 single 1.450 0.020
GS2 N1 C2 single 1.330 0.020
GS2 O1 C2 double 1.220 0.020
GS2 C2 C3 single 1.500 0.020
GS2 C3 C4 double 1.487 0.020
GS2 C3 C8 single 1.487 0.020
GS2 F1 C4 single 1.345 0.020
GS2 C4 C5 single 1.390 0.020
GS2 C5 C6 double 1.390 0.020
GS2 C6 C7 single 1.390 0.020
GS2 C7 C8 double 1.390 0.020
GS2 C8 N2 single 1.350 0.020
GS2 N2 C9 single 1.350 0.020
GS2 C9 N3 double 1.350 0.020
GS2 C9 C27 single 1.490 0.020
GS2 N3 C10 single 1.350 0.020
GS2 C10 N4 single 1.350 0.020
GS2 N7 C10 double 1.350 0.020
GS2 N4 C11 single 1.350 0.020
GS2 C11 C12 double 1.390 0.020
GS2 C11 C18 single 1.487 0.020
GS2 C12 C13 single 1.390 0.020
GS2 C13 N5 single 1.337 0.020
GS2 C13 C16 double 1.490 0.020
GS2 C14 N5 single 1.337 0.020
GS2 N5 C20 single 1.365 0.020
GS2 C15 C14 double 1.380 0.020
GS2 C16 C15 single 1.440 0.020
GS2 C17 C16 single 1.390 0.020
GS2 C18 C17 double 1.390 0.020
GS2 O2 C18 single 1.370 0.020
GS2 C19 O2 single 1.426 0.020
GS2 C20 O3 double 1.220 0.020
GS2 C21 C20 single 1.510 0.020
GS2 N6 C21 single 1.469 0.020
GS2 C22 N6 single 1.469 0.020
GS2 C23 N6 single 1.469 0.020
GS2 C24 N7 single 1.355 0.020
GS2 C24 N8 single 1.340 0.020
GS2 C27 C24 double 1.490 0.020
GS2 N8 C25 single 1.350 0.020
GS2 C25 C26 double 1.380 0.020
GS2 C26 C27 single 1.440 0.020
GS2 H1 C1 single 1.059 0.020
GS2 H1A C1 single 1.059 0.020
GS2 H1B C1 single 1.059 0.020
GS2 HN1 N1 single 1.010 0.020
GS2 H5 C5 single 1.083 0.020
GS2 H6 C6 single 1.083 0.020
GS2 H7 C7 single 1.083 0.020
GS2 HN2 N2 single 1.010 0.020
GS2 HN4 N4 single 1.010 0.020
GS2 H12 C12 single 1.083 0.020
GS2 H14 C14 single 1.083 0.020
GS2 H15 C15 single 1.083 0.020
GS2 H17 C17 single 1.083 0.020
GS2 H19 C19 single 1.059 0.020
GS2 H19A C19 single 1.059 0.020
GS2 H19B C19 single 1.059 0.020
GS2 H21 C21 single 1.092 0.020
GS2 H21A C21 single 1.092 0.020
GS2 H22 C22 single 1.059 0.020
GS2 H22A C22 single 1.059 0.020
GS2 H22B C22 single 1.059 0.020
GS2 H23 C23 single 1.059 0.020
GS2 H23A C23 single 1.059 0.020
GS2 H23B C23 single 1.059 0.020
GS2 HN8 N8 single 1.040 0.020
GS2 H25 C25 single 1.083 0.020
GS2 H26 C26 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
GS2 O3 C20 C21 120.500 3.000
GS2 O3 C20 N5 120.000 3.000
GS2 C21 C20 N5 120.000 3.000
GS2 C20 C21 H21 109.470 3.000
GS2 C20 C21 H21A 109.470 3.000
GS2 C20 C21 N6 109.500 3.000
GS2 H21 C21 H21A 107.900 3.000
GS2 H21 C21 N6 109.470 3.000
GS2 H21A C21 N6 109.470 3.000
GS2 C21 N6 C23 109.470 3.000
GS2 C21 N6 C22 109.470 3.000
GS2 C23 N6 C22 109.470 3.000
GS2 N6 C23 H23B 109.470 3.000
GS2 N6 C23 H23A 109.470 3.000
GS2 N6 C23 H23 109.470 3.000
GS2 H23B C23 H23A 109.470 3.000
GS2 H23B C23 H23 109.470 3.000
GS2 H23A C23 H23 109.470 3.000
GS2 N6 C22 H22B 109.470 3.000
GS2 N6 C22 H22A 109.470 3.000
GS2 N6 C22 H22 109.470 3.000
GS2 H22B C22 H22A 109.470 3.000
GS2 H22B C22 H22 109.470 3.000
GS2 H22A C22 H22 109.470 3.000
GS2 C20 N5 C14 108.000 3.000
GS2 C20 N5 C13 108.000 3.000
GS2 C14 N5 C13 108.000 3.000
GS2 N5 C14 H14 126.000 3.000
GS2 N5 C14 C15 108.000 3.000
GS2 H14 C14 C15 126.000 3.000
GS2 C14 C15 H15 126.000 3.000
GS2 C14 C15 C16 108.000 3.000
GS2 H15 C15 C16 108.000 3.000
GS2 C15 C16 C13 120.000 3.000
GS2 C15 C16 C17 126.000 3.000
GS2 C13 C16 C17 120.000 3.000
GS2 C16 C13 C12 120.000 3.000
GS2 C16 C13 N5 108.000 3.000
GS2 C12 C13 N5 132.000 3.000
GS2 C13 C12 H12 120.000 3.000
GS2 C13 C12 C11 120.000 3.000
GS2 H12 C12 C11 120.000 3.000
GS2 C16 C17 H17 120.000 3.000
GS2 C16 C17 C18 120.000 3.000
GS2 H17 C17 C18 120.000 3.000
GS2 C17 C18 O2 120.000 3.000
GS2 C17 C18 C11 120.000 3.000
GS2 O2 C18 C11 120.000 3.000
GS2 C18 O2 C19 120.000 3.000
GS2 O2 C19 H19B 109.470 3.000
GS2 O2 C19 H19A 109.470 3.000
GS2 O2 C19 H19 109.470 3.000
GS2 H19B C19 H19A 109.470 3.000
GS2 H19B C19 H19 109.470 3.000
GS2 H19A C19 H19 109.470 3.000
GS2 C18 C11 N4 120.000 3.000
GS2 C18 C11 C12 120.000 3.000
GS2 N4 C11 C12 120.000 3.000
GS2 C11 N4 HN4 120.000 3.000
GS2 C11 N4 C10 120.000 3.000
GS2 HN4 N4 C10 120.000 3.000
GS2 N4 C10 N3 120.000 3.000
GS2 N4 C10 N7 120.000 3.000
GS2 N3 C10 N7 120.000 3.000
GS2 C10 N3 C9 120.000 3.000
GS2 C10 N7 C24 120.000 3.000
GS2 N7 C24 C27 120.000 3.000
GS2 N7 C24 N8 132.000 3.000
GS2 C27 C24 N8 108.000 3.000
GS2 C24 C27 C26 120.000 3.000
GS2 C24 C27 C9 120.000 3.000
GS2 C26 C27 C9 132.000 3.000
GS2 C27 C26 H26 108.000 3.000
GS2 C27 C26 C25 108.000 3.000
GS2 H26 C26 C25 126.000 3.000
GS2 C26 C25 H25 126.000 3.000
GS2 C26 C25 N8 108.000 3.000
GS2 H25 C25 N8 126.000 3.000
GS2 C25 N8 HN8 126.000 3.000
GS2 C25 N8 C24 108.000 3.000
GS2 HN8 N8 C24 126.000 3.000
GS2 C27 C9 N2 120.000 3.000
GS2 C27 C9 N3 120.000 3.000
GS2 N2 C9 N3 120.000 3.000
GS2 C9 N2 HN2 120.000 3.000
GS2 C9 N2 C8 120.000 3.000
GS2 HN2 N2 C8 120.000 3.000
GS2 N2 C8 C3 120.000 3.000
GS2 N2 C8 C7 120.000 3.000
GS2 C3 C8 C7 120.000 3.000
GS2 C8 C3 C2 120.000 3.000
GS2 C8 C3 C4 120.000 3.000
GS2 C2 C3 C4 120.000 3.000
GS2 C3 C2 O1 120.500 3.000
GS2 C3 C2 N1 120.000 3.000
GS2 O1 C2 N1 123.000 3.000
GS2 C2 N1 HN1 120.000 3.000
GS2 C2 N1 C1 121.500 3.000
GS2 HN1 N1 C1 118.500 3.000
GS2 N1 C1 H1B 109.470 3.000
GS2 N1 C1 H1A 109.470 3.000
GS2 N1 C1 H1 109.470 3.000
GS2 H1B C1 H1A 109.470 3.000
GS2 H1B C1 H1 109.470 3.000
GS2 H1A C1 H1 109.470 3.000
GS2 C8 C7 H7 120.000 3.000
GS2 C8 C7 C6 120.000 3.000
GS2 H7 C7 C6 120.000 3.000
GS2 C7 C6 H6 120.000 3.000
GS2 C7 C6 C5 120.000 3.000
GS2 H6 C6 C5 120.000 3.000
GS2 C6 C5 H5 120.000 3.000
GS2 C6 C5 C4 120.000 3.000
GS2 H5 C5 C4 120.000 3.000
GS2 C5 C4 F1 120.000 3.000
GS2 C5 C4 C3 120.000 3.000
GS2 F1 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
GS2 var_1 O3 C20 C21 N6 -0.042 20.000 3
GS2 var_2 C20 C21 N6 C22 66.042 20.000 1
GS2 var_3 C21 N6 C23 H23 60.030 20.000 1
GS2 var_4 C21 N6 C22 H22 60.034 20.000 1
GS2 var_5 O3 C20 N5 C14 179.996 20.000 1
GS2 CONST_1 C20 N5 C14 C15 180.000 0.000 0
GS2 CONST_2 N5 C14 C15 C16 0.000 0.000 0
GS2 CONST_3 C14 C15 C16 C17 180.000 0.000 0
GS2 CONST_4 C15 C16 C13 C12 180.000 0.000 0
GS2 CONST_5 C16 C13 N5 C20 180.000 0.000 0
GS2 CONST_6 C16 C13 C12 C11 0.000 0.000 0
GS2 CONST_7 C15 C16 C17 C18 180.000 0.000 0
GS2 CONST_8 C16 C17 C18 C11 0.000 0.000 0
GS2 var_6 C17 C18 O2 C19 0.210 20.000 1
GS2 var_7 C18 O2 C19 H19 60.044 20.000 1
GS2 CONST_9 C17 C18 C11 N4 180.000 0.000 0
GS2 CONST_10 C18 C11 C12 C13 0.000 0.000 0
GS2 var_8 C18 C11 N4 C10 -155.098 20.000 1
GS2 var_9 C11 N4 C10 N7 6.137 20.000 1
GS2 CONST_11 N4 C10 N3 C9 180.000 0.000 0
GS2 CONST_12 N4 C10 N7 C24 180.000 0.000 0
GS2 CONST_13 C10 N7 C24 C27 0.000 0.000 0
GS2 CONST_14 N7 C24 N8 C25 180.000 0.000 0
GS2 CONST_15 N7 C24 C27 C9 0.000 0.000 0
GS2 CONST_16 C24 C27 C26 C25 0.000 0.000 0
GS2 CONST_17 C27 C26 C25 N8 0.000 0.000 0
GS2 CONST_18 C26 C25 N8 C24 0.000 0.000 0
GS2 CONST_19 C24 C27 C9 N2 180.000 0.000 0
GS2 CONST_20 C27 C9 N3 C10 0.000 0.000 0
GS2 var_10 C27 C9 N2 C8 -173.963 20.000 1
GS2 var_11 C9 N2 C8 C7 24.459 20.000 1
GS2 CONST_21 N2 C8 C3 C2 0.000 0.000 0
GS2 CONST_22 C8 C3 C4 C5 0.000 0.000 0
GS2 var_12 C8 C3 C2 N1 89.704 20.000 1
GS2 CONST_23 C3 C2 N1 C1 180.000 0.000 0
GS2 var_13 C2 N1 C1 H1 179.983 20.000 1
GS2 CONST_24 N2 C8 C7 C6 180.000 0.000 0
GS2 CONST_25 C8 C7 C6 C5 0.000 0.000 0
GS2 CONST_26 C7 C6 C5 C4 0.000 0.000 0
GS2 CONST_27 C6 C5 C4 F1 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
GS2 chir_01 N6 C21 C22 C23 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
GS2 plan-1 N1 0.020
GS2 plan-1 C1 0.020
GS2 plan-1 C2 0.020
GS2 plan-1 HN1 0.020
GS2 plan-2 C2 0.020
GS2 plan-2 N1 0.020
GS2 plan-2 O1 0.020
GS2 plan-2 C3 0.020
GS2 plan-2 HN1 0.020
GS2 plan-3 C3 0.020
GS2 plan-3 C2 0.020
GS2 plan-3 C4 0.020
GS2 plan-3 C8 0.020
GS2 plan-3 C5 0.020
GS2 plan-3 C6 0.020
GS2 plan-3 C7 0.020
GS2 plan-3 F1 0.020
GS2 plan-3 H5 0.020
GS2 plan-3 H6 0.020
GS2 plan-3 H7 0.020
GS2 plan-3 N2 0.020
GS2 plan-3 HN2 0.020
GS2 plan-4 N2 0.020
GS2 plan-4 C8 0.020
GS2 plan-4 C9 0.020
GS2 plan-4 HN2 0.020
GS2 plan-5 C9 0.020
GS2 plan-5 N2 0.020
GS2 plan-5 N3 0.020
GS2 plan-5 C27 0.020
GS2 plan-5 C10 0.020
GS2 plan-5 N7 0.020
GS2 plan-5 N4 0.020
GS2 plan-5 C24 0.020
GS2 plan-5 N8 0.020
GS2 plan-5 C25 0.020
GS2 plan-5 C26 0.020
GS2 plan-5 HN8 0.020
GS2 plan-5 H25 0.020
GS2 plan-5 H26 0.020
GS2 plan-5 HN2 0.020
GS2 plan-5 HN4 0.020
GS2 plan-6 N4 0.020
GS2 plan-6 C10 0.020
GS2 plan-6 C11 0.020
GS2 plan-6 HN4 0.020
GS2 plan-7 C11 0.020
GS2 plan-7 N4 0.020
GS2 plan-7 C12 0.020
GS2 plan-7 C18 0.020
GS2 plan-7 C17 0.020
GS2 plan-7 C13 0.020
GS2 plan-7 H12 0.020
GS2 plan-7 N5 0.020
GS2 plan-7 C16 0.020
GS2 plan-7 C14 0.020
GS2 plan-7 C15 0.020
GS2 plan-7 C20 0.020
GS2 plan-7 H14 0.020
GS2 plan-7 H15 0.020
GS2 plan-7 H17 0.020
GS2 plan-7 O2 0.020
GS2 plan-7 HN4 0.020
GS2 plan-8 C20 0.020
GS2 plan-8 N5 0.020
GS2 plan-8 O3 0.020
GS2 plan-8 C21 0.020
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