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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
PRW PRW '(2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOI' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRW
#
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
PRW OXT O OC -0.500 0.000 0.000 0.000
PRW C5 C C 0.000 -1.147 -0.478 -0.147
PRW O7 O OC -0.500 -1.328 -1.442 -0.923
PRW C4 C CH1 0.000 -2.309 0.103 0.617
PRW H4 H H 0.000 -2.080 0.100 1.692
PRW O6 O OH1 0.000 -3.478 -0.683 0.377
PRW H6 H H 0.000 -3.679 -0.680 -0.569
PRW C3 C CH1 0.000 -2.557 1.540 0.152
PRW H3 H H 0.000 -2.787 1.543 -0.923
PRW O8 O OH1 0.000 -1.389 2.326 0.392
PRW H8 H H 0.000 -1.188 2.323 1.338
PRW C2 C CH2 0.000 -3.737 2.129 0.927
PRW H21C H H 0.000 -3.475 2.208 1.984
PRW H22C H H 0.000 -4.607 1.478 0.816
PRW N1 N NH2 0.000 -4.052 3.464 0.399
PRW H12N H H 0.000 -4.063 4.269 1.015
PRW H11N H H 0.000 -4.260 3.589 -0.585
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
PRW OXT n/a C5 START
PRW C5 OXT C4 .
PRW O7 C5 . .
PRW C4 C5 C3 .
PRW H4 C4 . .
PRW O6 C4 H6 .
PRW H6 O6 . .
PRW C3 C4 C2 .
PRW H3 C3 . .
PRW O8 C3 H8 .
PRW H8 O8 . .
PRW C2 C3 N1 .
PRW H21C C2 . .
PRW H22C C2 . .
PRW N1 C2 H11N .
PRW H12N N1 . .
PRW H11N N1 . END
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
PRW O7 C5 deloc 1.250 0.020
PRW C4 C5 single 1.500 0.020
PRW C5 OXT deloc 1.250 0.020
PRW O6 C4 single 1.432 0.020
PRW C3 C4 single 1.524 0.020
PRW O8 C3 single 1.432 0.020
PRW C2 C3 single 1.524 0.020
PRW N1 C2 single 1.450 0.020
PRW H4 C4 single 1.099 0.020
PRW H6 O6 single 0.967 0.020
PRW H3 C3 single 1.099 0.020
PRW H8 O8 single 0.967 0.020
PRW H21C C2 single 1.092 0.020
PRW H22C C2 single 1.092 0.020
PRW H11N N1 single 1.010 0.020
PRW H12N N1 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
PRW OXT C5 O7 123.000 3.000
PRW OXT C5 C4 118.500 3.000
PRW O7 C5 C4 118.500 3.000
PRW C5 C4 H4 108.810 3.000
PRW C5 C4 O6 109.470 3.000
PRW C5 C4 C3 109.470 3.000
PRW H4 C4 O6 109.470 3.000
PRW H4 C4 C3 108.340 3.000
PRW O6 C4 C3 109.470 3.000
PRW C4 O6 H6 109.470 3.000
PRW C4 C3 H3 108.340 3.000
PRW C4 C3 O8 109.470 3.000
PRW C4 C3 C2 111.000 3.000
PRW H3 C3 O8 109.470 3.000
PRW H3 C3 C2 108.340 3.000
PRW O8 C3 C2 109.470 3.000
PRW C3 O8 H8 109.470 3.000
PRW C3 C2 H21C 109.470 3.000
PRW C3 C2 H22C 109.470 3.000
PRW C3 C2 N1 109.470 3.000
PRW H21C C2 H22C 107.900 3.000
PRW H21C C2 N1 109.470 3.000
PRW H22C C2 N1 109.470 3.000
PRW C2 N1 H12N 120.000 3.000
PRW C2 N1 H11N 120.000 3.000
PRW H12N N1 H11N 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
PRW var_1 OXT C5 C4 C3 65.274 20.000 3
PRW var_2 C5 C4 O6 H6 -59.962 20.000 1
PRW var_3 C5 C4 C3 C2 179.999 20.000 3
PRW var_4 C4 C3 O8 H8 -60.037 20.000 1
PRW var_5 C4 C3 C2 N1 -175.012 20.000 3
PRW var_6 C3 C2 N1 H11N 56.094 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
PRW chir_01 C4 C5 O6 C3 positiv
PRW chir_02 C3 C4 O8 C2 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
PRW plan-1 C5 0.020
PRW plan-1 O7 0.020
PRW plan-1 C4 0.020
PRW plan-1 OXT 0.020
PRW plan-2 N1 0.020
PRW plan-2 C2 0.020
PRW plan-2 H11N 0.020
PRW plan-2 H12N 0.020
# ------------------------------------------------------
|
