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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
ASV ASV 'DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTE' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASV
#
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
ASV O43 O OC -0.500 0.000 0.000 0.000
ASV C31 C C 0.000 -0.071 -1.249 -0.003
ASV O42 O OC -0.500 0.398 -1.899 -0.964
ASV C30 C CH1 0.000 -0.718 -1.969 1.150
ASV H30 H H 0.000 -1.168 -2.905 0.791
ASV C32 C C1 0.000 0.323 -2.281 2.194
ASV H321 H H 0.000 0.873 -1.482 2.662
ASV C33 C C2 0.000 0.557 -3.524 2.534
ASV H332 H H 0.000 1.299 -3.743 3.280
ASV H331 H H 0.000 0.007 -4.319 2.064
ASV N29 N NH1 0.000 -1.758 -1.120 1.735
ASV H29 H H 0.000 -1.527 -0.482 2.483
ASV C13 C C 0.000 -3.023 -1.188 1.275
ASV O18 O O 0.000 -3.300 -1.955 0.377
ASV C12 C CH1 0.000 -4.093 -0.315 1.876
ASV H12 H H 0.000 -3.819 0.741 1.744
ASV C16 C CH2 0.000 -4.225 -0.624 3.369
ASV H161 H H 0.000 -3.272 -0.429 3.866
ASV H162 H H 0.000 -4.494 -1.674 3.500
ASV S17 S SH1 0.000 -5.513 0.428 4.093
ASV H17 H H 0.000 -5.400 -0.046 5.331
ASV N11 N NH1 0.000 -5.370 -0.575 1.208
ASV H11 H H 0.000 -5.562 -1.491 0.827
ASV C10 C C 0.000 -6.287 0.404 1.100
ASV O15 O O 0.000 -6.054 1.505 1.556
ASV C7 C CH2 0.000 -7.601 0.136 0.414
ASV H7C1 H H 0.000 -8.128 -0.664 0.939
ASV H7C2 H H 0.000 -7.416 -0.168 -0.618
ASV C4 C CH2 0.000 -8.453 1.406 0.428
ASV H4C1 H H 0.000 -7.923 2.205 -0.094
ASV H4C2 H H 0.000 -8.637 1.708 1.462
ASV C3 C CH2 0.000 -9.787 1.134 -0.270
ASV H3C1 H H 0.000 -10.314 0.334 0.254
ASV H3C2 H H 0.000 -9.601 0.830 -1.302
ASV C2 C CH1 0.000 -10.639 2.403 -0.255
ASV H2 H H 0.000 -10.107 3.207 -0.783
ASV N14 N NH2 0.000 -10.887 2.811 1.132
ASV H142 H H 0.000 -10.577 3.717 1.462
ASV H141 H H 0.000 -11.371 2.188 1.769
ASV C1 C C 0.000 -11.953 2.135 -0.943
ASV O19 O OC -0.500 -12.932 1.723 -0.282
ASV O20 O OC -0.500 -12.065 2.324 -2.175
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
ASV O43 n/a C31 START
ASV C31 O43 C30 .
ASV O42 C31 . .
ASV C30 C31 N29 .
ASV H30 C30 . .
ASV C32 C30 C33 .
ASV H321 C32 . .
ASV C33 C32 H331 .
ASV H332 C33 . .
ASV H331 C33 . .
ASV N29 C30 C13 .
ASV H29 N29 . .
ASV C13 N29 C12 .
ASV O18 C13 . .
ASV C12 C13 N11 .
ASV H12 C12 . .
ASV C16 C12 S17 .
ASV H161 C16 . .
ASV H162 C16 . .
ASV S17 C16 H17 .
ASV H17 S17 . .
ASV N11 C12 C10 .
ASV H11 N11 . .
ASV C10 N11 C7 .
ASV O15 C10 . .
ASV C7 C10 C4 .
ASV H7C1 C7 . .
ASV H7C2 C7 . .
ASV C4 C7 C3 .
ASV H4C1 C4 . .
ASV H4C2 C4 . .
ASV C3 C4 C2 .
ASV H3C1 C3 . .
ASV H3C2 C3 . .
ASV C2 C3 C1 .
ASV H2 C2 . .
ASV N14 C2 H141 .
ASV H142 N14 . .
ASV H141 N14 . .
ASV C1 C2 O20 .
ASV O19 C1 . .
ASV O20 C1 . 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
ASV C1 C2 single 1.500 0.020
ASV O19 C1 deloc 1.250 0.020
ASV O20 C1 deloc 1.250 0.020
ASV C2 C3 single 1.524 0.020
ASV N14 C2 single 1.450 0.020
ASV H2 C2 single 1.099 0.020
ASV C3 C4 single 1.524 0.020
ASV H3C1 C3 single 1.092 0.020
ASV H3C2 C3 single 1.092 0.020
ASV C4 C7 single 1.524 0.020
ASV H4C1 C4 single 1.092 0.020
ASV H4C2 C4 single 1.092 0.020
ASV C7 C10 single 1.510 0.020
ASV H7C1 C7 single 1.092 0.020
ASV H7C2 C7 single 1.092 0.020
ASV C10 N11 single 1.330 0.020
ASV O15 C10 double 1.220 0.020
ASV N11 C12 single 1.450 0.020
ASV H11 N11 single 1.010 0.020
ASV C12 C13 single 1.500 0.020
ASV C16 C12 single 1.524 0.020
ASV H12 C12 single 1.099 0.020
ASV O18 C13 double 1.220 0.020
ASV C13 N29 single 1.330 0.020
ASV H141 N14 single 1.010 0.020
ASV H142 N14 single 1.010 0.020
ASV S17 C16 single 1.810 0.020
ASV H161 C16 single 1.092 0.020
ASV H162 C16 single 1.092 0.020
ASV H17 S17 single 1.330 0.020
ASV N29 C30 single 1.450 0.020
ASV H29 N29 single 1.010 0.020
ASV C30 C31 single 1.500 0.020
ASV C32 C30 single 1.510 0.020
ASV H30 C30 single 1.099 0.020
ASV O42 C31 deloc 1.250 0.020
ASV C31 O43 deloc 1.250 0.020
ASV C33 C32 double 1.320 0.020
ASV H321 C32 single 1.077 0.020
ASV H331 C33 single 1.077 0.020
ASV H332 C33 single 1.077 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
ASV O43 C31 O42 123.000 3.000
ASV O43 C31 C30 118.500 3.000
ASV O42 C31 C30 118.500 3.000
ASV C31 C30 H30 108.810 3.000
ASV C31 C30 C32 109.470 3.000
ASV C31 C30 N29 111.600 3.000
ASV H30 C30 C32 108.810 3.000
ASV H30 C30 N29 108.550 3.000
ASV C32 C30 N29 111.600 3.000
ASV C30 C32 H321 120.000 3.000
ASV C30 C32 C33 120.000 3.000
ASV H321 C32 C33 120.000 3.000
ASV C32 C33 H332 120.000 3.000
ASV C32 C33 H331 120.000 3.000
ASV H332 C33 H331 120.000 3.000
ASV C30 N29 H29 118.500 3.000
ASV C30 N29 C13 121.500 3.000
ASV H29 N29 C13 120.000 3.000
ASV N29 C13 O18 123.000 3.000
ASV N29 C13 C12 116.500 3.000
ASV O18 C13 C12 120.500 3.000
ASV C13 C12 H12 108.810 3.000
ASV C13 C12 C16 109.470 3.000
ASV C13 C12 N11 111.600 3.000
ASV H12 C12 C16 108.340 3.000
ASV H12 C12 N11 108.550 3.000
ASV C16 C12 N11 110.000 3.000
ASV C12 C16 H161 109.470 3.000
ASV C12 C16 H162 109.470 3.000
ASV C12 C16 S17 112.500 3.000
ASV H161 C16 H162 107.900 3.000
ASV H161 C16 S17 109.470 3.000
ASV H162 C16 S17 109.470 3.000
ASV C16 S17 H17 96.000 3.000
ASV C12 N11 H11 118.500 3.000
ASV C12 N11 C10 121.500 3.000
ASV H11 N11 C10 120.000 3.000
ASV N11 C10 O15 123.000 3.000
ASV N11 C10 C7 116.500 3.000
ASV O15 C10 C7 120.500 3.000
ASV C10 C7 H7C1 109.470 3.000
ASV C10 C7 H7C2 109.470 3.000
ASV C10 C7 C4 109.470 3.000
ASV H7C1 C7 H7C2 107.900 3.000
ASV H7C1 C7 C4 109.470 3.000
ASV H7C2 C7 C4 109.470 3.000
ASV C7 C4 H4C1 109.470 3.000
ASV C7 C4 H4C2 109.470 3.000
ASV C7 C4 C3 111.000 3.000
ASV H4C1 C4 H4C2 107.900 3.000
ASV H4C1 C4 C3 109.470 3.000
ASV H4C2 C4 C3 109.470 3.000
ASV C4 C3 H3C1 109.470 3.000
ASV C4 C3 H3C2 109.470 3.000
ASV C4 C3 C2 111.000 3.000
ASV H3C1 C3 H3C2 107.900 3.000
ASV H3C1 C3 C2 109.470 3.000
ASV H3C2 C3 C2 109.470 3.000
ASV C3 C2 H2 108.340 3.000
ASV C3 C2 N14 109.470 3.000
ASV C3 C2 C1 109.470 3.000
ASV H2 C2 N14 109.470 3.000
ASV H2 C2 C1 108.810 3.000
ASV N14 C2 C1 109.470 3.000
ASV C2 N14 H142 120.000 3.000
ASV C2 N14 H141 120.000 3.000
ASV H142 N14 H141 120.000 3.000
ASV C2 C1 O19 118.500 3.000
ASV C2 C1 O20 118.500 3.000
ASV O19 C1 O20 123.000 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
ASV var_1 O43 C31 C30 N29 30.098 20.000 3
ASV var_2 C31 C30 C32 C33 -120.052 20.000 1
ASV CONST_1 C30 C32 C33 H331 0.091 0.000 0
ASV var_3 C31 C30 N29 C13 89.940 20.000 3
ASV CONST_2 C30 N29 C13 C12 180.000 0.000 0
ASV var_4 N29 C13 C12 N11 179.964 20.000 3
ASV var_5 C13 C12 C16 S17 179.991 20.000 3
ASV var_6 C12 C16 S17 H17 179.987 20.000 1
ASV var_7 C13 C12 N11 C10 -150.008 20.000 3
ASV CONST_3 C12 N11 C10 C7 180.000 0.000 0
ASV var_8 N11 C10 C7 C4 179.979 20.000 3
ASV var_9 C10 C7 C4 C3 179.921 20.000 3
ASV var_10 C7 C4 C3 C2 180.000 20.000 3
ASV var_11 C4 C3 C2 C1 -179.994 20.000 3
ASV var_12 C3 C2 N14 H141 -60.028 20.000 1
ASV var_13 C3 C2 C1 O20 -89.969 20.000 3
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
ASV chir_01 C2 C1 C3 N14 positiv
ASV chir_02 C12 N11 C13 C16 positiv
ASV chir_03 C30 N29 C31 C32 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
ASV plan-1 C1 0.020
ASV plan-1 C2 0.020
ASV plan-1 O19 0.020
ASV plan-1 O20 0.020
ASV plan-2 C10 0.020
ASV plan-2 C7 0.020
ASV plan-2 N11 0.020
ASV plan-2 O15 0.020
ASV plan-2 H11 0.020
ASV plan-3 N11 0.020
ASV plan-3 C10 0.020
ASV plan-3 C12 0.020
ASV plan-3 H11 0.020
ASV plan-4 C13 0.020
ASV plan-4 C12 0.020
ASV plan-4 O18 0.020
ASV plan-4 N29 0.020
ASV plan-4 H29 0.020
ASV plan-5 N14 0.020
ASV plan-5 C2 0.020
ASV plan-5 H141 0.020
ASV plan-5 H142 0.020
ASV plan-6 N29 0.020
ASV plan-6 C13 0.020
ASV plan-6 C30 0.020
ASV plan-6 H29 0.020
ASV plan-7 C31 0.020
ASV plan-7 C30 0.020
ASV plan-7 O42 0.020
ASV plan-7 O43 0.020
ASV plan-8 C32 0.020
ASV plan-8 C30 0.020
ASV plan-8 C33 0.020
ASV plan-8 H321 0.020
ASV plan-8 H331 0.020
ASV plan-8 H332 0.020
# ------------------------------------------------------
|
