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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
PLH PLH 'METHYLAMINO-PHENYLALANYL-LEUCYL-HYDR' non-polymer 52 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLH
#
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
PLH O4 O O 0.000 0.000 0.000 0.000
PLH C10 C C 0.000 -0.999 0.654 0.214
PLH N3 N NH1 0.000 -0.964 1.662 1.107
PLH HN3 H H 0.000 -1.801 2.193 1.302
PLH C11 C CH3 0.000 0.287 1.988 1.796
PLH H113 H H 0.000 0.619 1.148 2.350
PLH H112 H H 0.000 1.028 2.253 1.084
PLH H111 H H 0.000 0.130 2.803 2.456
PLH C9 C CH1 0.000 -2.278 0.338 -0.516
PLH H9 H H 0.000 -2.270 -0.715 -0.831
PLH N2 N NH1 0.000 -3.419 0.573 0.372
PLH HN2 H H 0.000 -3.838 1.491 0.424
PLH C8 C C 0.000 -3.909 -0.433 1.120
PLH O3 O O 0.000 -3.344 -1.506 1.140
PLH C3 C CH1 0.000 -5.159 -0.226 1.936
PLH H3 H H 0.000 -5.560 0.779 1.743
PLH C4 C CH2 0.000 -4.826 -0.365 3.423
PLH H41 H H 0.000 -3.780 -0.656 3.536
PLH H42 H H 0.000 -5.465 -1.131 3.868
PLH C5 C CH1 0.000 -5.065 0.971 4.127
PLH H5 H H 0.000 -6.091 1.310 3.930
PLH C7 C CH3 0.000 -4.073 2.010 3.597
PLH H73 H H 0.000 -4.278 2.207 2.576
PLH H72 H H 0.000 -4.168 2.906 4.154
PLH H71 H H 0.000 -3.086 1.639 3.692
PLH C6 C CH3 0.000 -4.864 0.797 5.634
PLH H63 H H 0.000 -5.550 0.079 6.002
PLH H62 H H 0.000 -3.875 0.469 5.824
PLH H61 H H 0.000 -5.029 1.723 6.122
PLH C2 C CH2 0.000 -6.201 -1.274 1.547
PLH H21 H H 0.000 -5.802 -2.272 1.738
PLH H22 H H 0.000 -6.437 -1.175 0.485
PLH C1 C C 0.000 -7.451 -1.067 2.363
PLH O2 O O 0.000 -7.503 -0.170 3.176
PLH N1 N NH1 0.000 -8.512 -1.880 2.188
PLH HN1 H H 0.000 -8.469 -2.627 1.510
PLH O1 O OH1 0.000 -9.687 -1.686 2.954
PLH HO1 H H 0.000 -10.455 -2.268 2.833
PLH C12 C CH2 0.000 -2.396 1.237 -1.748
PLH H121 H H 0.000 -1.545 1.061 -2.409
PLH H122 H H 0.000 -2.402 2.283 -1.436
PLH C13 C CR6 0.000 -3.675 0.921 -2.479
PLH C18 C CR16 0.000 -3.684 -0.040 -3.472
PLH H18 H H 0.000 -2.772 -0.564 -3.727
PLH C17 C CR16 0.000 -4.859 -0.332 -4.139
PLH H17 H H 0.000 -4.868 -1.091 -4.913
PLH C16 C CR16 0.000 -6.022 0.342 -3.821
PLH H16 H H 0.000 -6.941 0.114 -4.347
PLH C15 C CR16 0.000 -6.012 1.307 -2.831
PLH H15 H H 0.000 -6.923 1.837 -2.582
PLH C14 C CR16 0.000 -4.839 1.596 -2.160
PLH H14 H H 0.000 -4.831 2.352 -1.385
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
PLH O4 n/a C10 START
PLH C10 O4 C9 .
PLH N3 C10 C11 .
PLH HN3 N3 . .
PLH C11 N3 H111 .
PLH H113 C11 . .
PLH H112 C11 . .
PLH H111 C11 . .
PLH C9 C10 C12 .
PLH H9 C9 . .
PLH N2 C9 C8 .
PLH HN2 N2 . .
PLH C8 N2 C3 .
PLH O3 C8 . .
PLH C3 C8 C2 .
PLH H3 C3 . .
PLH C4 C3 C5 .
PLH H41 C4 . .
PLH H42 C4 . .
PLH C5 C4 C6 .
PLH H5 C5 . .
PLH C7 C5 H71 .
PLH H73 C7 . .
PLH H72 C7 . .
PLH H71 C7 . .
PLH C6 C5 H61 .
PLH H63 C6 . .
PLH H62 C6 . .
PLH H61 C6 . .
PLH C2 C3 C1 .
PLH H21 C2 . .
PLH H22 C2 . .
PLH C1 C2 N1 .
PLH O2 C1 . .
PLH N1 C1 O1 .
PLH HN1 N1 . .
PLH O1 N1 HO1 .
PLH HO1 O1 . .
PLH C12 C9 C13 .
PLH H121 C12 . .
PLH H122 C12 . .
PLH C13 C12 C18 .
PLH C18 C13 C17 .
PLH H18 C18 . .
PLH C17 C18 C16 .
PLH H17 C17 . .
PLH C16 C17 C15 .
PLH H16 C16 . .
PLH C15 C16 C14 .
PLH H15 C15 . .
PLH C14 C15 H14 .
PLH H14 C14 . END
PLH C13 C14 . 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
PLH C1 C2 single 1.510 0.020
PLH N1 C1 single 1.330 0.020
PLH O2 C1 double 1.220 0.020
PLH C2 C3 single 1.524 0.020
PLH H21 C2 single 1.092 0.020
PLH H22 C2 single 1.092 0.020
PLH C4 C3 single 1.524 0.020
PLH C3 C8 single 1.500 0.020
PLH H3 C3 single 1.099 0.020
PLH C5 C4 single 1.524 0.020
PLH H41 C4 single 1.092 0.020
PLH H42 C4 single 1.092 0.020
PLH C6 C5 single 1.524 0.020
PLH C7 C5 single 1.524 0.020
PLH H5 C5 single 1.099 0.020
PLH H61 C6 single 1.059 0.020
PLH H62 C6 single 1.059 0.020
PLH H63 C6 single 1.059 0.020
PLH H71 C7 single 1.059 0.020
PLH H72 C7 single 1.059 0.020
PLH H73 C7 single 1.059 0.020
PLH C8 N2 single 1.330 0.020
PLH O3 C8 double 1.220 0.020
PLH C9 C10 single 1.500 0.020
PLH C12 C9 single 1.524 0.020
PLH N2 C9 single 1.450 0.020
PLH H9 C9 single 1.099 0.020
PLH N3 C10 single 1.330 0.020
PLH C10 O4 double 1.220 0.020
PLH C11 N3 single 1.450 0.020
PLH H111 C11 single 1.059 0.020
PLH H112 C11 single 1.059 0.020
PLH H113 C11 single 1.059 0.020
PLH C13 C12 single 1.511 0.020
PLH H121 C12 single 1.092 0.020
PLH H122 C12 single 1.092 0.020
PLH C13 C14 double 1.390 0.020
PLH C18 C13 single 1.390 0.020
PLH C14 C15 single 1.390 0.020
PLH H14 C14 single 1.083 0.020
PLH C15 C16 double 1.390 0.020
PLH H15 C15 single 1.083 0.020
PLH C16 C17 single 1.390 0.020
PLH H16 C16 single 1.083 0.020
PLH C17 C18 double 1.390 0.020
PLH H17 C17 single 1.083 0.020
PLH H18 C18 single 1.083 0.020
PLH O1 N1 single 1.392 0.020
PLH HN1 N1 single 1.010 0.020
PLH HN2 N2 single 1.010 0.020
PLH HN3 N3 single 1.010 0.020
PLH HO1 O1 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
PLH O4 C10 N3 123.000 3.000
PLH O4 C10 C9 120.500 3.000
PLH N3 C10 C9 116.500 3.000
PLH C10 N3 HN3 120.000 3.000
PLH C10 N3 C11 121.500 3.000
PLH HN3 N3 C11 118.500 3.000
PLH N3 C11 H113 109.470 3.000
PLH N3 C11 H112 109.470 3.000
PLH N3 C11 H111 109.470 3.000
PLH H113 C11 H112 109.470 3.000
PLH H113 C11 H111 109.470 3.000
PLH H112 C11 H111 109.470 3.000
PLH C10 C9 H9 108.810 3.000
PLH C10 C9 N2 111.600 3.000
PLH C10 C9 C12 109.470 3.000
PLH H9 C9 N2 108.550 3.000
PLH H9 C9 C12 108.340 3.000
PLH N2 C9 C12 110.000 3.000
PLH C9 N2 HN2 118.500 3.000
PLH C9 N2 C8 121.500 3.000
PLH HN2 N2 C8 120.000 3.000
PLH N2 C8 O3 123.000 3.000
PLH N2 C8 C3 116.500 3.000
PLH O3 C8 C3 120.500 3.000
PLH C8 C3 H3 108.810 3.000
PLH C8 C3 C4 109.470 3.000
PLH C8 C3 C2 109.470 3.000
PLH H3 C3 C4 108.340 3.000
PLH H3 C3 C2 108.340 3.000
PLH C4 C3 C2 109.470 3.000
PLH C3 C4 H41 109.470 3.000
PLH C3 C4 H42 109.470 3.000
PLH C3 C4 C5 111.000 3.000
PLH H41 C4 H42 107.900 3.000
PLH H41 C4 C5 109.470 3.000
PLH H42 C4 C5 109.470 3.000
PLH C4 C5 H5 108.340 3.000
PLH C4 C5 C7 111.000 3.000
PLH C4 C5 C6 111.000 3.000
PLH H5 C5 C7 108.340 3.000
PLH H5 C5 C6 108.340 3.000
PLH C7 C5 C6 111.000 3.000
PLH C5 C7 H73 109.470 3.000
PLH C5 C7 H72 109.470 3.000
PLH C5 C7 H71 109.470 3.000
PLH H73 C7 H72 109.470 3.000
PLH H73 C7 H71 109.470 3.000
PLH H72 C7 H71 109.470 3.000
PLH C5 C6 H63 109.470 3.000
PLH C5 C6 H62 109.470 3.000
PLH C5 C6 H61 109.470 3.000
PLH H63 C6 H62 109.470 3.000
PLH H63 C6 H61 109.470 3.000
PLH H62 C6 H61 109.470 3.000
PLH C3 C2 H21 109.470 3.000
PLH C3 C2 H22 109.470 3.000
PLH C3 C2 C1 109.470 3.000
PLH H21 C2 H22 107.900 3.000
PLH H21 C2 C1 109.470 3.000
PLH H22 C2 C1 109.470 3.000
PLH C2 C1 O2 120.500 3.000
PLH C2 C1 N1 116.500 3.000
PLH O2 C1 N1 123.000 3.000
PLH C1 N1 HN1 120.000 3.000
PLH C1 N1 O1 120.000 3.000
PLH HN1 N1 O1 120.200 3.000
PLH N1 O1 HO1 120.000 3.000
PLH C9 C12 H121 109.470 3.000
PLH C9 C12 H122 109.470 3.000
PLH C9 C12 C13 109.470 3.000
PLH H121 C12 H122 107.900 3.000
PLH H121 C12 C13 109.470 3.000
PLH H122 C12 C13 109.470 3.000
PLH C12 C13 C18 120.000 3.000
PLH C12 C13 C14 120.000 3.000
PLH C18 C13 C14 120.000 3.000
PLH C13 C18 H18 120.000 3.000
PLH C13 C18 C17 120.000 3.000
PLH H18 C18 C17 120.000 3.000
PLH C18 C17 H17 120.000 3.000
PLH C18 C17 C16 120.000 3.000
PLH H17 C17 C16 120.000 3.000
PLH C17 C16 H16 120.000 3.000
PLH C17 C16 C15 120.000 3.000
PLH H16 C16 C15 120.000 3.000
PLH C16 C15 H15 120.000 3.000
PLH C16 C15 C14 120.000 3.000
PLH H15 C15 C14 120.000 3.000
PLH C15 C14 H14 120.000 3.000
PLH C15 C14 C13 120.000 3.000
PLH H14 C14 C13 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
PLH CONST_1 O4 C10 N3 C11 0.000 0.000 0
PLH var_1 C10 N3 C11 H111 179.947 20.000 1
PLH var_2 O4 C10 C9 C12 -95.014 20.000 3
PLH var_3 C10 C9 N2 C8 -92.070 20.000 3
PLH CONST_2 C9 N2 C8 C3 180.000 0.000 0
PLH var_4 N2 C8 C3 C2 123.661 20.000 3
PLH var_5 C8 C3 C4 C5 115.833 20.000 3
PLH var_6 C3 C4 C5 C6 174.506 20.000 3
PLH var_7 C4 C5 C7 H71 -54.055 20.000 3
PLH var_8 C4 C5 C6 H61 179.957 20.000 3
PLH var_9 C8 C3 C2 C1 180.000 20.000 3
PLH var_10 C3 C2 C1 N1 179.948 20.000 3
PLH CONST_3 C2 C1 N1 O1 180.000 0.000 0
PLH var_11 C1 N1 O1 HO1 -179.986 20.000 1
PLH var_12 C10 C9 C12 C13 180.000 20.000 3
PLH var_13 C9 C12 C13 C18 -90.331 20.000 2
PLH CONST_4 C12 C13 C14 C15 180.000 0.000 0
PLH CONST_5 C12 C13 C18 C17 180.000 0.000 0
PLH CONST_6 C13 C18 C17 C16 0.000 0.000 0
PLH CONST_7 C18 C17 C16 C15 0.000 0.000 0
PLH CONST_8 C17 C16 C15 C14 0.000 0.000 0
PLH CONST_9 C16 C15 C14 C13 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
PLH chir_01 C3 C2 C4 C8 negativ
PLH chir_02 C5 C4 C6 C7 negativ
PLH chir_03 C9 C10 C12 N2 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
PLH plan-1 C1 0.020
PLH plan-1 C2 0.020
PLH plan-1 N1 0.020
PLH plan-1 O2 0.020
PLH plan-1 HN1 0.020
PLH plan-2 C8 0.020
PLH plan-2 C3 0.020
PLH plan-2 N2 0.020
PLH plan-2 O3 0.020
PLH plan-2 HN2 0.020
PLH plan-3 C10 0.020
PLH plan-3 C9 0.020
PLH plan-3 N3 0.020
PLH plan-3 O4 0.020
PLH plan-3 HN3 0.020
PLH plan-4 C13 0.020
PLH plan-4 C12 0.020
PLH plan-4 C14 0.020
PLH plan-4 C18 0.020
PLH plan-4 C15 0.020
PLH plan-4 C16 0.020
PLH plan-4 C17 0.020
PLH plan-4 H14 0.020
PLH plan-4 H15 0.020
PLH plan-4 H16 0.020
PLH plan-4 H17 0.020
PLH plan-4 H18 0.020
PLH plan-5 N1 0.020
PLH plan-5 C1 0.020
PLH plan-5 O1 0.020
PLH plan-5 HN1 0.020
PLH plan-6 N2 0.020
PLH plan-6 C8 0.020
PLH plan-6 C9 0.020
PLH plan-6 HN2 0.020
PLH plan-7 N3 0.020
PLH plan-7 C10 0.020
PLH plan-7 C11 0.020
PLH plan-7 HN3 0.020
# ------------------------------------------------------
|
