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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
ACW ACW 'D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-M' non-polymer 48 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACW
#
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
ACW O43 O OC -0.500 0.000 0.000 0.000
ACW C31 C C 0.000 -1.149 0.479 -0.125
ACW O42 O OC -0.500 -1.344 1.442 -0.899
ACW C30 C CH1 0.000 -2.298 -0.105 0.656
ACW H30 H H 0.000 -2.421 -1.164 0.390
ACW C32 C CT 0.000 -2.009 0.015 2.153
ACW C37 C CH3 0.000 -2.404 1.345 2.797
ACW H373 H H 0.000 -3.280 1.718 2.333
ACW H372 H H 0.000 -2.588 1.198 3.830
ACW H371 H H 0.000 -1.617 2.045 2.676
ACW C40 C CH2 0.000 -2.148 -1.249 3.004
ACW H401 H H 0.000 -2.227 -2.265 2.611
ACW H402 H H 0.000 -2.300 -1.265 4.085
ACW C33 C CH2 0.000 -0.760 -0.686 2.690
ACW H332 H H 0.000 -0.129 -0.999 1.855
ACW H331 H H 0.000 -0.201 0.001 3.329
ACW N29 N NH1 0.000 -3.527 0.626 0.335
ACW H29 H H 0.000 -3.476 1.579 0.005
ACW C13 C C 0.000 -4.725 0.026 0.482
ACW O18 O O 0.000 -4.786 -1.118 0.881
ACW C12 C CH1 0.000 -5.989 0.778 0.153
ACW H12 H H 0.000 -5.971 1.079 -0.903
ACW C16 C CH2 0.000 -6.087 2.022 1.037
ACW H161 H H 0.000 -5.223 2.665 0.858
ACW H162 H H 0.000 -6.104 1.722 2.087
ACW S17 S SH1 0.000 -7.609 2.927 0.640
ACW H17 H H 0.000 -7.424 3.905 1.523
ACW N11 N NH1 0.000 -7.148 -0.087 0.395
ACW H11 H H 0.000 -7.081 -0.847 1.056
ACW C10 C C 0.000 -8.301 0.133 -0.266
ACW O15 O O 0.000 -8.381 1.046 -1.061
ACW C7 C CH2 0.000 -9.493 -0.755 -0.017
ACW H7C1 H H 0.000 -9.775 -0.697 1.036
ACW H7C2 H H 0.000 -9.236 -1.786 -0.267
ACW C4 C CH2 0.000 -10.664 -0.294 -0.887
ACW H4C1 H H 0.000 -10.379 -0.351 -1.940
ACW H4C2 H H 0.000 -10.919 0.738 -0.636
ACW C3 C CH2 0.000 -11.873 -1.196 -0.635
ACW H3C1 H H 0.000 -12.155 -1.139 0.418
ACW H3C2 H H 0.000 -11.616 -2.227 -0.887
ACW C2 C CH1 0.000 -13.044 -0.733 -1.505
ACW H2 H H 0.000 -12.730 -0.706 -2.557
ACW N14 N NH2 0.000 -13.466 0.609 -1.086
ACW H142 H H 0.000 -12.935 1.119 -0.390
ACW H141 H H 0.000 -14.292 1.035 -1.490
ACW C1 C C 0.000 -14.195 -1.693 -1.349
ACW O19 O OC -0.500 -15.149 -1.409 -0.592
ACW O20 O OC -0.500 -14.196 -2.776 -1.977
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
ACW O43 n/a C31 START
ACW C31 O43 C30 .
ACW O42 C31 . .
ACW C30 C31 N29 .
ACW H30 C30 . .
ACW C32 C30 C40 .
ACW C37 C32 H371 .
ACW H373 C37 . .
ACW H372 C37 . .
ACW H371 C37 . .
ACW C40 C32 C33 .
ACW H401 C40 . .
ACW H402 C40 . .
ACW C33 C40 H331 .
ACW H332 C33 . .
ACW H331 C33 . .
ACW N29 C30 C13 .
ACW H29 N29 . .
ACW C13 N29 C12 .
ACW O18 C13 . .
ACW C12 C13 N11 .
ACW H12 C12 . .
ACW C16 C12 S17 .
ACW H161 C16 . .
ACW H162 C16 . .
ACW S17 C16 H17 .
ACW H17 S17 . .
ACW N11 C12 C10 .
ACW H11 N11 . .
ACW C10 N11 C7 .
ACW O15 C10 . .
ACW C7 C10 C4 .
ACW H7C1 C7 . .
ACW H7C2 C7 . .
ACW C4 C7 C3 .
ACW H4C1 C4 . .
ACW H4C2 C4 . .
ACW C3 C4 C2 .
ACW H3C1 C3 . .
ACW H3C2 C3 . .
ACW C2 C3 C1 .
ACW H2 C2 . .
ACW N14 C2 H141 .
ACW H142 N14 . .
ACW H141 N14 . .
ACW C1 C2 O20 .
ACW O19 C1 . .
ACW O20 C1 . END
ACW C32 C33 . 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
ACW C1 C2 single 1.500 0.020
ACW O19 C1 deloc 1.250 0.020
ACW O20 C1 deloc 1.250 0.020
ACW C2 C3 single 1.524 0.020
ACW N14 C2 single 1.450 0.020
ACW H2 C2 single 1.099 0.020
ACW C3 C4 single 1.524 0.020
ACW H3C1 C3 single 1.092 0.020
ACW H3C2 C3 single 1.092 0.020
ACW C4 C7 single 1.524 0.020
ACW H4C1 C4 single 1.092 0.020
ACW H4C2 C4 single 1.092 0.020
ACW C7 C10 single 1.510 0.020
ACW H7C1 C7 single 1.092 0.020
ACW H7C2 C7 single 1.092 0.020
ACW C10 N11 single 1.330 0.020
ACW O15 C10 double 1.220 0.020
ACW N11 C12 single 1.450 0.020
ACW H11 N11 single 1.010 0.020
ACW C12 C13 single 1.500 0.020
ACW C16 C12 single 1.524 0.020
ACW H12 C12 single 1.099 0.020
ACW O18 C13 double 1.220 0.020
ACW C13 N29 single 1.330 0.020
ACW H141 N14 single 1.010 0.020
ACW H142 N14 single 1.010 0.020
ACW S17 C16 single 1.810 0.020
ACW H161 C16 single 1.092 0.020
ACW H162 C16 single 1.092 0.020
ACW H17 S17 single 1.330 0.020
ACW N29 C30 single 1.450 0.020
ACW H29 N29 single 1.010 0.020
ACW C30 C31 single 1.500 0.020
ACW C32 C30 single 1.524 0.020
ACW H30 C30 single 1.099 0.020
ACW O42 C31 deloc 1.250 0.020
ACW C31 O43 deloc 1.250 0.020
ACW C32 C33 single 1.524 0.020
ACW C37 C32 single 1.524 0.020
ACW C40 C32 single 1.524 0.020
ACW C33 C40 single 1.524 0.020
ACW H331 C33 single 1.092 0.020
ACW H332 C33 single 1.092 0.020
ACW H371 C37 single 1.059 0.020
ACW H372 C37 single 1.059 0.020
ACW H373 C37 single 1.059 0.020
ACW H401 C40 single 1.092 0.020
ACW H402 C40 single 1.092 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
ACW O43 C31 O42 123.000 3.000
ACW O43 C31 C30 118.500 3.000
ACW O42 C31 C30 118.500 3.000
ACW C31 C30 H30 108.810 3.000
ACW C31 C30 C32 109.470 3.000
ACW C31 C30 N29 111.600 3.000
ACW H30 C30 C32 108.340 3.000
ACW H30 C30 N29 108.550 3.000
ACW C32 C30 N29 110.000 3.000
ACW C30 C32 C37 111.000 3.000
ACW C30 C32 C40 111.000 3.000
ACW C30 C32 C33 111.000 3.000
ACW C37 C32 C40 111.000 3.000
ACW C37 C32 C33 111.000 3.000
ACW C40 C32 C33 60.000 3.000
ACW C32 C37 H373 109.470 3.000
ACW C32 C37 H372 109.470 3.000
ACW C32 C37 H371 109.470 3.000
ACW H373 C37 H372 109.470 3.000
ACW H373 C37 H371 109.470 3.000
ACW H372 C37 H371 109.470 3.000
ACW C32 C40 H401 109.470 3.000
ACW C32 C40 H402 109.470 3.000
ACW C32 C40 C33 60.000 3.000
ACW H401 C40 H402 107.900 3.000
ACW H401 C40 C33 109.470 3.000
ACW H402 C40 C33 109.470 3.000
ACW C40 C33 H332 109.470 3.000
ACW C40 C33 H331 109.470 3.000
ACW C40 C33 C32 60.000 3.000
ACW H332 C33 H331 107.900 3.000
ACW H332 C33 C32 109.470 3.000
ACW H331 C33 C32 109.470 3.000
ACW C30 N29 H29 118.500 3.000
ACW C30 N29 C13 121.500 3.000
ACW H29 N29 C13 120.000 3.000
ACW N29 C13 O18 123.000 3.000
ACW N29 C13 C12 116.500 3.000
ACW O18 C13 C12 120.500 3.000
ACW C13 C12 H12 108.810 3.000
ACW C13 C12 C16 109.470 3.000
ACW C13 C12 N11 111.600 3.000
ACW H12 C12 C16 108.340 3.000
ACW H12 C12 N11 108.550 3.000
ACW C16 C12 N11 110.000 3.000
ACW C12 C16 H161 109.470 3.000
ACW C12 C16 H162 109.470 3.000
ACW C12 C16 S17 112.500 3.000
ACW H161 C16 H162 107.900 3.000
ACW H161 C16 S17 109.470 3.000
ACW H162 C16 S17 109.470 3.000
ACW C16 S17 H17 96.000 3.000
ACW C12 N11 H11 118.500 3.000
ACW C12 N11 C10 121.500 3.000
ACW H11 N11 C10 120.000 3.000
ACW N11 C10 O15 123.000 3.000
ACW N11 C10 C7 116.500 3.000
ACW O15 C10 C7 120.500 3.000
ACW C10 C7 H7C1 109.470 3.000
ACW C10 C7 H7C2 109.470 3.000
ACW C10 C7 C4 109.470 3.000
ACW H7C1 C7 H7C2 107.900 3.000
ACW H7C1 C7 C4 109.470 3.000
ACW H7C2 C7 C4 109.470 3.000
ACW C7 C4 H4C1 109.470 3.000
ACW C7 C4 H4C2 109.470 3.000
ACW C7 C4 C3 111.000 3.000
ACW H4C1 C4 H4C2 107.900 3.000
ACW H4C1 C4 C3 109.470 3.000
ACW H4C2 C4 C3 109.470 3.000
ACW C4 C3 H3C1 109.470 3.000
ACW C4 C3 H3C2 109.470 3.000
ACW C4 C3 C2 111.000 3.000
ACW H3C1 C3 H3C2 107.900 3.000
ACW H3C1 C3 C2 109.470 3.000
ACW H3C2 C3 C2 109.470 3.000
ACW C3 C2 H2 108.340 3.000
ACW C3 C2 N14 109.470 3.000
ACW C3 C2 C1 109.470 3.000
ACW H2 C2 N14 109.470 3.000
ACW H2 C2 C1 108.810 3.000
ACW N14 C2 C1 109.470 3.000
ACW C2 N14 H142 120.000 3.000
ACW C2 N14 H141 120.000 3.000
ACW H142 N14 H141 120.000 3.000
ACW C2 C1 O19 118.500 3.000
ACW C2 C1 O20 118.500 3.000
ACW 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
ACW var_1 O43 C31 C30 N29 179.999 20.000 3
ACW var_2 C31 C30 C32 C40 -128.726 20.000 1
ACW var_3 C30 C32 C33 C40 -107.570 20.000 1
ACW var_4 C30 C32 C37 H371 -85.643 20.000 1
ACW var_5 C30 C32 C40 C33 107.460 20.000 1
ACW var_6 C31 C30 N29 C13 154.966 20.000 3
ACW CONST_1 C30 N29 C13 C12 180.000 0.000 0
ACW var_7 N29 C13 C12 N11 -179.987 20.000 3
ACW var_8 C13 C12 C16 S17 179.993 20.000 3
ACW var_9 C12 C16 S17 H17 -179.998 20.000 1
ACW var_10 C13 C12 N11 C10 -154.990 20.000 3
ACW CONST_2 C12 N11 C10 C7 180.000 0.000 0
ACW var_11 N11 C10 C7 C4 -179.963 20.000 3
ACW var_12 C10 C7 C4 C3 179.970 20.000 3
ACW var_13 C7 C4 C3 C2 179.944 20.000 3
ACW var_14 C4 C3 C2 C1 174.995 20.000 3
ACW var_15 C3 C2 N14 H141 -173.755 20.000 1
ACW var_16 C3 C2 C1 O20 -79.937 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
ACW chir_01 C2 C1 C3 N14 positiv
ACW chir_02 C12 N11 C13 C16 positiv
ACW chir_03 C30 N29 C31 C32 negativ
ACW chir_04 C32 C30 C33 C37 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
ACW plan-1 C1 0.020
ACW plan-1 C2 0.020
ACW plan-1 O19 0.020
ACW plan-1 O20 0.020
ACW plan-2 C10 0.020
ACW plan-2 C7 0.020
ACW plan-2 N11 0.020
ACW plan-2 O15 0.020
ACW plan-2 H11 0.020
ACW plan-3 N11 0.020
ACW plan-3 C10 0.020
ACW plan-3 C12 0.020
ACW plan-3 H11 0.020
ACW plan-4 C13 0.020
ACW plan-4 C12 0.020
ACW plan-4 O18 0.020
ACW plan-4 N29 0.020
ACW plan-4 H29 0.020
ACW plan-5 N14 0.020
ACW plan-5 C2 0.020
ACW plan-5 H141 0.020
ACW plan-5 H142 0.020
ACW plan-6 N29 0.020
ACW plan-6 C13 0.020
ACW plan-6 C30 0.020
ACW plan-6 H29 0.020
ACW plan-7 C31 0.020
ACW plan-7 C30 0.020
ACW plan-7 O42 0.020
ACW plan-7 O43 0.020
# ------------------------------------------------------
|
