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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
AVG AVG '2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC A' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AVG
#
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
AVG O2 O OC -0.500 0.000 0.000 0.000
AVG C1 C C 0.000 -0.719 0.851 0.568
AVG O1 O OC -0.500 -0.234 1.584 1.459
AVG C2 C CH1 0.000 -2.168 0.992 0.182
AVG HC2 H H 0.000 -2.488 2.032 0.332
AVG N1 N NH2 0.000 -2.335 0.629 -1.232
AVG HN12 H H 0.000 -2.699 1.304 -1.894
AVG HN11 H H 0.000 -2.088 -0.300 -1.554
AVG C3 C CH2 0.000 -3.021 0.066 1.049
AVG HC31 H H 0.000 -2.896 0.335 2.100
AVG HC32 H H 0.000 -2.702 -0.968 0.899
AVG C4 C CH2 0.000 -4.492 0.209 0.656
AVG HC41 H H 0.000 -4.615 -0.060 -0.395
AVG HC42 H H 0.000 -4.809 1.243 0.805
AVG O3 O O2 0.000 -5.289 -0.656 1.467
AVG C5 C CH2 0.000 -6.644 -0.477 1.055
AVG HC51 H H 0.000 -6.740 -0.738 -0.002
AVG HC52 H H 0.000 -6.933 0.566 1.198
AVG C6 C CH2 0.000 -7.556 -1.380 1.889
AVG HC61 H H 0.000 -7.268 -2.423 1.742
AVG HC62 H H 0.000 -8.592 -1.241 1.572
AVG N2 N NH2 0.000 -7.426 -1.029 3.308
AVG HN22 H H 0.000 -6.801 -0.286 3.596
AVG HN21 H H 0.000 -7.961 -1.528 4.009
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
AVG O2 n/a C1 START
AVG C1 O2 C2 .
AVG O1 C1 . .
AVG C2 C1 C3 .
AVG HC2 C2 . .
AVG N1 C2 HN11 .
AVG HN12 N1 . .
AVG HN11 N1 . .
AVG C3 C2 C4 .
AVG HC31 C3 . .
AVG HC32 C3 . .
AVG C4 C3 O3 .
AVG HC41 C4 . .
AVG HC42 C4 . .
AVG O3 C4 C5 .
AVG C5 O3 C6 .
AVG HC51 C5 . .
AVG HC52 C5 . .
AVG C6 C5 N2 .
AVG HC61 C6 . .
AVG HC62 C6 . .
AVG N2 C6 HN21 .
AVG HN22 N2 . .
AVG HN21 N2 . 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
AVG O1 C1 deloc 1.250 0.020
AVG C1 O2 deloc 1.250 0.020
AVG C2 C1 single 1.500 0.020
AVG N1 C2 single 1.450 0.020
AVG C3 C2 single 1.524 0.020
AVG HC2 C2 single 1.099 0.020
AVG HN11 N1 single 1.010 0.020
AVG HN12 N1 single 1.010 0.020
AVG C4 C3 single 1.524 0.020
AVG HC31 C3 single 1.092 0.020
AVG HC32 C3 single 1.092 0.020
AVG O3 C4 single 1.426 0.020
AVG HC41 C4 single 1.092 0.020
AVG HC42 C4 single 1.092 0.020
AVG C5 O3 single 1.426 0.020
AVG C6 C5 single 1.524 0.020
AVG HC51 C5 single 1.092 0.020
AVG HC52 C5 single 1.092 0.020
AVG N2 C6 single 1.450 0.020
AVG HC61 C6 single 1.092 0.020
AVG HC62 C6 single 1.092 0.020
AVG HN21 N2 single 1.010 0.020
AVG HN22 N2 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
AVG O2 C1 O1 123.000 3.000
AVG O2 C1 C2 118.500 3.000
AVG O1 C1 C2 118.500 3.000
AVG C1 C2 HC2 108.810 3.000
AVG C1 C2 N1 109.470 3.000
AVG C1 C2 C3 109.470 3.000
AVG HC2 C2 N1 109.470 3.000
AVG HC2 C2 C3 108.340 3.000
AVG N1 C2 C3 109.470 3.000
AVG C2 N1 HN12 120.000 3.000
AVG C2 N1 HN11 120.000 3.000
AVG HN12 N1 HN11 120.000 3.000
AVG C2 C3 HC31 109.470 3.000
AVG C2 C3 HC32 109.470 3.000
AVG C2 C3 C4 111.000 3.000
AVG HC31 C3 HC32 107.900 3.000
AVG HC31 C3 C4 109.470 3.000
AVG HC32 C3 C4 109.470 3.000
AVG C3 C4 HC41 109.470 3.000
AVG C3 C4 HC42 109.470 3.000
AVG C3 C4 O3 109.470 3.000
AVG HC41 C4 HC42 107.900 3.000
AVG HC41 C4 O3 109.470 3.000
AVG HC42 C4 O3 109.470 3.000
AVG C4 O3 C5 111.800 3.000
AVG O3 C5 HC51 109.470 3.000
AVG O3 C5 HC52 109.470 3.000
AVG O3 C5 C6 109.470 3.000
AVG HC51 C5 HC52 107.900 3.000
AVG HC51 C5 C6 109.470 3.000
AVG HC52 C5 C6 109.470 3.000
AVG C5 C6 HC61 109.470 3.000
AVG C5 C6 HC62 109.470 3.000
AVG C5 C6 N2 109.470 3.000
AVG HC61 C6 HC62 107.900 3.000
AVG HC61 C6 N2 109.470 3.000
AVG HC62 C6 N2 109.470 3.000
AVG C6 N2 HN22 120.000 3.000
AVG C6 N2 HN21 120.000 3.000
AVG HN22 N2 HN21 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
AVG var_1 O2 C1 C2 C3 89.932 20.000 3
AVG var_2 C1 C2 N1 HN11 60.034 20.000 1
AVG var_3 C1 C2 C3 C4 179.978 20.000 3
AVG var_4 C2 C3 C4 O3 -179.996 20.000 3
AVG var_5 C3 C4 O3 C5 179.993 20.000 1
AVG var_6 C4 O3 C5 C6 -179.954 20.000 1
AVG var_7 O3 C5 C6 N2 59.935 20.000 3
AVG var_8 C5 C6 N2 HN21 -179.967 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
AVG chir_01 C2 C1 N1 C3 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
AVG plan-1 C1 0.020
AVG plan-1 O1 0.020
AVG plan-1 O2 0.020
AVG plan-1 C2 0.020
AVG plan-2 N1 0.020
AVG plan-2 C2 0.020
AVG plan-2 HN11 0.020
AVG plan-2 HN12 0.020
AVG plan-3 N2 0.020
AVG plan-3 C6 0.020
AVG plan-3 HN21 0.020
AVG plan-3 HN22 0.020
# ------------------------------------------------------
|
