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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
PPB PPB '"1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-' non-polymer 59 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPB
#
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
PPB N2 N NS 0.000 0.000 0.000 0.000
PPB C6 C CSP 0.000 -0.885 -0.402 0.586
PPB C23 C CR6 0.000 -2.001 -0.910 1.326
PPB C16 C CR16 0.000 -2.009 -0.838 2.721
PPB H16 H H 0.000 -1.173 -0.392 3.247
PPB C5 C CR16 0.000 -3.087 -1.477 0.658
PPB H5 H H 0.000 -3.088 -1.534 -0.424
PPB C25 C CR16 0.000 -4.158 -1.965 1.376
PPB H25 H H 0.000 -5.002 -2.405 0.858
PPB C24 C CR16 0.000 -4.158 -1.894 2.758
PPB H24 H H 0.000 -5.002 -2.278 3.318
PPB C4 C CR6 0.000 -3.084 -1.335 3.428
PPB C3 C CH2 0.000 -3.094 -1.261 4.933
PPB H31 H H 0.000 -4.123 -1.172 5.286
PPB H32 H H 0.000 -2.522 -0.389 5.258
PPB C2 C CH1 0.000 -2.463 -2.530 5.509
PPB H2 H H 0.000 -3.040 -3.407 5.182
PPB B1 B B 0.000 -0.984 -2.657 5.000
PPB O1 O OH1 0.000 -0.589 -3.789 4.241
PPB HO1 H H 0.000 -1.242 -4.454 4.056
PPB O2 O OH1 0.000 -0.040 -1.639 5.299
PPB HO2 H H 0.000 0.847 -1.743 4.978
PPB N1 N NH1 0.000 -2.472 -2.459 6.972
PPB HN1 H H 0.000 -2.414 -1.563 7.435
PPB C8 C C 0.000 -2.556 -3.589 7.701
PPB O3 O O 0.000 -2.625 -4.665 7.147
PPB C7 C CH1 0.000 -2.565 -3.515 9.205
PPB H7 H H 0.000 -3.419 -2.911 9.543
PPB N5 N N 0.000 -2.651 -4.865 9.782
PPB C11 C CH2 0.000 -1.440 -5.113 10.586
PPB H111 H H 0.000 -0.670 -5.627 10.007
PPB H112 H H 0.000 -1.665 -5.691 11.485
PPB C10 C CH2 0.000 -0.934 -3.707 10.987
PPB H101 H H 0.000 0.139 -3.676 11.186
PPB H102 H H 0.000 -1.473 -3.281 11.836
PPB C9 C CH2 0.000 -1.248 -2.886 9.708
PPB H92 H H 0.000 -0.477 -2.992 8.943
PPB H91 H H 0.000 -1.407 -1.827 9.919
PPB C12 C C 0.000 -3.665 -5.733 9.601
PPB O4 O O 0.000 -4.615 -5.420 8.916
PPB C14 C CH1 0.000 -3.619 -7.092 10.249
PPB H14 H H 0.000 -2.573 -7.414 10.351
PPB N6 N NH2 0.000 -4.349 -8.057 9.416
PPB HN62 H H 0.000 -3.874 -8.868 9.037
PPB HN61 H H 0.000 -5.332 -7.918 9.216
PPB C13 C CH2 0.000 -4.267 -7.020 11.633
PPB H131 H H 0.000 -5.305 -6.699 11.531
PPB H132 H H 0.000 -3.724 -6.302 12.251
PPB C21 C CR6 0.000 -4.220 -8.379 12.282
PPB C22 C CR16 0.000 -5.263 -9.268 12.100
PPB H22 H H 0.000 -6.115 -8.986 11.493
PPB C17 C CR16 0.000 -5.220 -10.516 12.692
PPB H17 H H 0.000 -6.034 -11.215 12.544
PPB C20 C CR16 0.000 -3.138 -8.736 13.063
PPB H20 H H 0.000 -2.323 -8.038 13.209
PPB C19 C CR16 0.000 -3.095 -9.983 13.656
PPB H19 H H 0.000 -2.246 -10.263 14.267
PPB C18 C CR16 0.000 -4.136 -10.873 13.472
PPB H18 H H 0.000 -4.102 -11.849 13.939
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
PPB N2 n/a C6 START
PPB C6 N2 C23 .
PPB C23 C6 C5 .
PPB C16 C23 H16 .
PPB H16 C16 . .
PPB C5 C23 C25 .
PPB H5 C5 . .
PPB C25 C5 C24 .
PPB H25 C25 . .
PPB C24 C25 C4 .
PPB H24 C24 . .
PPB C4 C24 C3 .
PPB C3 C4 C2 .
PPB H31 C3 . .
PPB H32 C3 . .
PPB C2 C3 N1 .
PPB H2 C2 . .
PPB B1 C2 O2 .
PPB O1 B1 HO1 .
PPB HO1 O1 . .
PPB O2 B1 HO2 .
PPB HO2 O2 . .
PPB N1 C2 C8 .
PPB HN1 N1 . .
PPB C8 N1 C7 .
PPB O3 C8 . .
PPB C7 C8 N5 .
PPB H7 C7 . .
PPB N5 C7 C12 .
PPB C11 N5 C10 .
PPB H111 C11 . .
PPB H112 C11 . .
PPB C10 C11 C9 .
PPB H101 C10 . .
PPB H102 C10 . .
PPB C9 C10 H91 .
PPB H92 C9 . .
PPB H91 C9 . .
PPB C12 N5 C14 .
PPB O4 C12 . .
PPB C14 C12 C13 .
PPB H14 C14 . .
PPB N6 C14 HN61 .
PPB HN62 N6 . .
PPB HN61 N6 . .
PPB C13 C14 C21 .
PPB H131 C13 . .
PPB H132 C13 . .
PPB C21 C13 C20 .
PPB C22 C21 C17 .
PPB H22 C22 . .
PPB C17 C22 H17 .
PPB H17 C17 . .
PPB C20 C21 C19 .
PPB H20 C20 . .
PPB C19 C20 C18 .
PPB H19 C19 . .
PPB C18 C19 H18 .
PPB H18 C18 . END
PPB C4 C16 . ADD
PPB C7 C9 . ADD
PPB C17 C18 . 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
PPB C3 C4 single 1.511 0.020
PPB C2 C3 single 1.524 0.020
PPB H31 C3 single 1.092 0.020
PPB H32 C3 single 1.092 0.020
PPB C4 C16 double 1.390 0.020
PPB C4 C24 single 1.390 0.020
PPB N1 C2 single 1.450 0.020
PPB C8 N1 single 1.330 0.020
PPB HN1 N1 single 1.010 0.020
PPB B1 C2 single 1.600 0.020
PPB O2 B1 single 1.535 0.020
PPB O1 B1 single 1.535 0.020
PPB H2 C2 single 1.099 0.020
PPB HO2 O2 single 0.967 0.020
PPB HO1 O1 single 0.967 0.020
PPB N5 C7 single 1.455 0.020
PPB C11 N5 single 1.455 0.020
PPB C12 N5 single 1.330 0.020
PPB C7 C8 single 1.500 0.020
PPB C7 C9 single 1.524 0.020
PPB H7 C7 single 1.099 0.020
PPB O3 C8 double 1.220 0.020
PPB C9 C10 single 1.524 0.020
PPB H91 C9 single 1.092 0.020
PPB H92 C9 single 1.092 0.020
PPB C10 C11 single 1.524 0.020
PPB H101 C10 single 1.092 0.020
PPB H102 C10 single 1.092 0.020
PPB H111 C11 single 1.092 0.020
PPB H112 C11 single 1.092 0.020
PPB O4 C12 double 1.220 0.020
PPB C14 C12 single 1.500 0.020
PPB C13 C14 single 1.524 0.020
PPB N6 C14 single 1.450 0.020
PPB H14 C14 single 1.099 0.020
PPB C16 C23 single 1.390 0.020
PPB H16 C16 single 1.083 0.020
PPB C5 C23 double 1.390 0.020
PPB C23 C6 single 1.285 0.020
PPB C24 C25 double 1.390 0.020
PPB H24 C24 single 1.083 0.020
PPB C25 C5 single 1.390 0.020
PPB H25 C25 single 1.083 0.020
PPB H5 C5 single 1.083 0.020
PPB C6 N2 triple 1.158 0.020
PPB C21 C13 single 1.511 0.020
PPB H131 C13 single 1.092 0.020
PPB H132 C13 single 1.092 0.020
PPB HN61 N6 single 1.010 0.020
PPB HN62 N6 single 1.010 0.020
PPB C17 C18 double 1.390 0.020
PPB C17 C22 single 1.390 0.020
PPB H17 C17 single 1.083 0.020
PPB C18 C19 single 1.390 0.020
PPB H18 C18 single 1.083 0.020
PPB C19 C20 double 1.390 0.020
PPB H19 C19 single 1.083 0.020
PPB C20 C21 single 1.390 0.020
PPB H20 C20 single 1.083 0.020
PPB C22 C21 double 1.390 0.020
PPB H22 C22 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
PPB N2 C6 C23 180.000 3.000
PPB C6 C23 C16 120.000 3.000
PPB C6 C23 C5 120.000 3.000
PPB C16 C23 C5 120.000 3.000
PPB C23 C16 H16 120.000 3.000
PPB C23 C16 C4 120.000 3.000
PPB H16 C16 C4 120.000 3.000
PPB C23 C5 H5 120.000 3.000
PPB C23 C5 C25 120.000 3.000
PPB H5 C5 C25 120.000 3.000
PPB C5 C25 H25 120.000 3.000
PPB C5 C25 C24 120.000 3.000
PPB H25 C25 C24 120.000 3.000
PPB C25 C24 H24 120.000 3.000
PPB C25 C24 C4 120.000 3.000
PPB H24 C24 C4 120.000 3.000
PPB C24 C4 C3 120.000 3.000
PPB C24 C4 C16 120.000 3.000
PPB C3 C4 C16 120.000 3.000
PPB C4 C3 H31 109.470 3.000
PPB C4 C3 H32 109.470 3.000
PPB C4 C3 C2 109.470 3.000
PPB H31 C3 H32 107.900 3.000
PPB H31 C3 C2 109.470 3.000
PPB H32 C3 C2 109.470 3.000
PPB C3 C2 H2 108.340 3.000
PPB C3 C2 B1 109.470 3.000
PPB C3 C2 N1 110.000 3.000
PPB H2 C2 B1 109.470 3.000
PPB H2 C2 N1 108.550 3.000
PPB B1 C2 N1 109.500 3.000
PPB C2 B1 O1 120.000 3.000
PPB C2 B1 O2 120.000 3.000
PPB O1 B1 O2 120.000 3.000
PPB B1 O1 HO1 120.000 3.000
PPB B1 O2 HO2 120.000 3.000
PPB C2 N1 HN1 118.500 3.000
PPB C2 N1 C8 121.500 3.000
PPB HN1 N1 C8 120.000 3.000
PPB N1 C8 O3 123.000 3.000
PPB N1 C8 C7 116.500 3.000
PPB O3 C8 C7 120.500 3.000
PPB C8 C7 H7 108.810 3.000
PPB C8 C7 N5 111.600 3.000
PPB C8 C7 C9 109.470 3.000
PPB H7 C7 N5 109.470 3.000
PPB H7 C7 C9 108.340 3.000
PPB N5 C7 C9 105.000 3.000
PPB C7 N5 C11 112.000 3.000
PPB C7 N5 C12 121.000 3.000
PPB C11 N5 C12 127.000 3.000
PPB N5 C11 H111 109.470 3.000
PPB N5 C11 H112 109.470 3.000
PPB N5 C11 C10 105.000 3.000
PPB H111 C11 H112 107.900 3.000
PPB H111 C11 C10 109.470 3.000
PPB H112 C11 C10 109.470 3.000
PPB C11 C10 H101 109.470 3.000
PPB C11 C10 H102 109.470 3.000
PPB C11 C10 C9 111.000 3.000
PPB H101 C10 H102 107.900 3.000
PPB H101 C10 C9 109.470 3.000
PPB H102 C10 C9 109.470 3.000
PPB C10 C9 H92 109.470 3.000
PPB C10 C9 H91 109.470 3.000
PPB C10 C9 C7 111.000 3.000
PPB H92 C9 H91 107.900 3.000
PPB H92 C9 C7 109.470 3.000
PPB H91 C9 C7 109.470 3.000
PPB N5 C12 O4 123.000 3.000
PPB N5 C12 C14 116.500 3.000
PPB O4 C12 C14 120.500 3.000
PPB C12 C14 H14 108.810 3.000
PPB C12 C14 N6 109.470 3.000
PPB C12 C14 C13 109.470 3.000
PPB H14 C14 N6 109.470 3.000
PPB H14 C14 C13 108.340 3.000
PPB N6 C14 C13 109.470 3.000
PPB C14 N6 HN62 120.000 3.000
PPB C14 N6 HN61 120.000 3.000
PPB HN62 N6 HN61 120.000 3.000
PPB C14 C13 H131 109.470 3.000
PPB C14 C13 H132 109.470 3.000
PPB C14 C13 C21 109.470 3.000
PPB H131 C13 H132 107.900 3.000
PPB H131 C13 C21 109.470 3.000
PPB H132 C13 C21 109.470 3.000
PPB C13 C21 C22 120.000 3.000
PPB C13 C21 C20 120.000 3.000
PPB C22 C21 C20 120.000 3.000
PPB C21 C22 H22 120.000 3.000
PPB C21 C22 C17 120.000 3.000
PPB H22 C22 C17 120.000 3.000
PPB C22 C17 H17 120.000 3.000
PPB C22 C17 C18 120.000 3.000
PPB H17 C17 C18 120.000 3.000
PPB C21 C20 H20 120.000 3.000
PPB C21 C20 C19 120.000 3.000
PPB H20 C20 C19 120.000 3.000
PPB C20 C19 H19 120.000 3.000
PPB C20 C19 C18 120.000 3.000
PPB H19 C19 C18 120.000 3.000
PPB C19 C18 H18 120.000 3.000
PPB C19 C18 C17 120.000 3.000
PPB H18 C18 C17 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
PPB var_1 N2 C6 C23 C5 -147.864 20.000 1
PPB CONST_1 C6 C23 C16 C4 180.000 0.000 0
PPB CONST_2 C6 C23 C5 C25 180.000 0.000 0
PPB CONST_3 C23 C5 C25 C24 0.000 0.000 0
PPB CONST_4 C5 C25 C24 C4 0.000 0.000 0
PPB CONST_5 C25 C24 C4 C3 180.000 0.000 0
PPB CONST_6 C24 C4 C16 C23 0.000 0.000 0
PPB var_2 C24 C4 C3 C2 90.052 20.000 2
PPB var_3 C4 C3 C2 N1 179.986 20.000 3
PPB var_4 C3 C2 B1 O2 60.001 20.000 1
PPB var_5 C2 B1 O1 HO1 0.022 20.000 1
PPB var_6 C2 B1 O2 HO2 179.984 20.000 1
PPB var_7 C3 C2 N1 C8 149.963 20.000 3
PPB CONST_7 C2 N1 C8 C7 180.000 0.000 0
PPB var_8 N1 C8 C7 N5 -179.476 20.000 3
PPB var_9 C8 C7 C9 C10 -150.000 20.000 3
PPB var_10 C8 C7 N5 C12 -60.000 20.000 3
PPB var_11 C7 N5 C11 C10 30.000 20.000 1
PPB var_12 N5 C11 C10 C9 -30.000 20.000 3
PPB var_13 C11 C10 C9 C7 30.000 20.000 3
PPB CONST_8 C7 N5 C12 C14 180.000 0.000 0
PPB var_14 N5 C12 C14 C13 90.002 20.000 3
PPB var_15 C12 C14 N6 HN61 -60.019 20.000 1
PPB var_16 C12 C14 C13 C21 -179.998 20.000 3
PPB var_17 C14 C13 C21 C20 90.016 20.000 2
PPB CONST_9 C13 C21 C22 C17 180.000 0.000 0
PPB CONST_10 C21 C22 C17 C18 0.000 0.000 0
PPB CONST_11 C22 C17 C18 C19 0.000 0.000 0
PPB CONST_12 C13 C21 C20 C19 180.000 0.000 0
PPB CONST_13 C21 C20 C19 C18 0.000 0.000 0
PPB CONST_14 C20 C19 C18 C17 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
PPB chir_01 C2 C3 N1 B1 positiv
PPB chir_02 C7 N5 C8 C9 positiv
PPB chir_03 C14 C12 C13 N6 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
PPB plan-1 C4 0.020
PPB plan-1 C3 0.020
PPB plan-1 C16 0.020
PPB plan-1 C24 0.020
PPB plan-1 C23 0.020
PPB plan-1 C25 0.020
PPB plan-1 C5 0.020
PPB plan-1 H16 0.020
PPB plan-1 C6 0.020
PPB plan-1 H24 0.020
PPB plan-1 H25 0.020
PPB plan-1 H5 0.020
PPB plan-2 N1 0.020
PPB plan-2 C2 0.020
PPB plan-2 C8 0.020
PPB plan-2 HN1 0.020
PPB plan-3 N5 0.020
PPB plan-3 C7 0.020
PPB plan-3 C11 0.020
PPB plan-3 C12 0.020
PPB plan-4 C8 0.020
PPB plan-4 N1 0.020
PPB plan-4 C7 0.020
PPB plan-4 O3 0.020
PPB plan-4 HN1 0.020
PPB plan-5 C12 0.020
PPB plan-5 N5 0.020
PPB plan-5 O4 0.020
PPB plan-5 C14 0.020
PPB plan-6 N6 0.020
PPB plan-6 C14 0.020
PPB plan-6 HN61 0.020
PPB plan-6 HN62 0.020
PPB plan-7 C17 0.020
PPB plan-7 C18 0.020
PPB plan-7 C22 0.020
PPB plan-7 H17 0.020
PPB plan-7 C19 0.020
PPB plan-7 C20 0.020
PPB plan-7 C21 0.020
PPB plan-7 H18 0.020
PPB plan-7 H19 0.020
PPB plan-7 H20 0.020
PPB plan-7 C13 0.020
PPB plan-7 H22 0.020
# ------------------------------------------------------
|
