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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
HCG HCG 'DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTE' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCG
#
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
HCG O43 O OC -0.500 0.000 0.000 0.000
HCG C31 C C 0.000 -0.626 -0.295 1.042
HCG O42 O OC -0.500 -0.576 0.429 2.061
HCG C30 C CH2 0.000 -1.396 -1.558 1.088
HCG H30 H H 0.000 -2.441 -1.339 1.317
HCG HC1 H H 0.000 -0.984 -2.207 1.863
HCG N29 N NH1 0.000 -1.310 -2.219 -0.193
HCG H29 H H 0.000 -0.565 -2.884 -0.346
HCG C13 C C 0.000 -2.210 -1.979 -1.222
HCG O18 O O 0.000 -3.155 -1.195 -1.156
HCG C12 C CH1 0.000 -1.882 -2.784 -2.477
HCG H12 H H 0.000 -1.908 -3.847 -2.199
HCG C16 C CH2 0.000 -0.486 -2.494 -3.036
HCG H161 H H 0.000 -0.342 -3.146 -3.900
HCG H162 H H 0.000 0.235 -2.756 -2.260
HCG S17 S SH1 0.000 -0.242 -0.758 -3.535
HCG HS H H 0.000 0.929 -0.600 -2.925
HCG N11 N NH1 0.000 -2.922 -2.570 -3.455
HCG H11 H H 0.000 -3.363 -1.663 -3.509
HCG C10 C C 0.000 -3.334 -3.570 -4.323
HCG O15 O O 0.000 -2.875 -4.709 -4.353
HCG C7 C CH2 0.000 -4.436 -3.090 -5.249
HCG H7C1 H H 0.000 -4.051 -2.240 -5.817
HCG H7C2 H H 0.000 -5.275 -2.763 -4.632
HCG C4 C CH2 0.000 -4.905 -4.178 -6.214
HCG H4C1 H H 0.000 -5.307 -5.009 -5.632
HCG H4C2 H H 0.000 -4.046 -4.522 -6.794
HCG C3 C CH2 0.000 -5.986 -3.647 -7.164
HCG H3C1 H H 0.000 -5.561 -2.779 -7.674
HCG H3C2 H H 0.000 -6.824 -3.327 -6.542
HCG C2 C CH1 0.000 -6.476 -4.665 -8.205
HCG H2 H H 0.000 -7.205 -4.165 -8.858
HCG N14 N NH2 0.000 -7.135 -5.806 -7.570
HCG H142 H H 0.000 -8.129 -5.780 -7.383
HCG H141 H H 0.000 -6.599 -6.626 -7.316
HCG C1 C C 0.000 -5.346 -5.189 -9.068
HCG O19 O OC -0.500 -4.811 -4.254 -9.703
HCG O20 O OC -0.500 -4.982 -6.382 -9.168
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
HCG O43 n/a C31 START
HCG C31 O43 C30 .
HCG O42 C31 . .
HCG C30 C31 N29 .
HCG H30 C30 . .
HCG HC1 C30 . .
HCG N29 C30 C13 .
HCG H29 N29 . .
HCG C13 N29 C12 .
HCG O18 C13 . .
HCG C12 C13 N11 .
HCG H12 C12 . .
HCG C16 C12 S17 .
HCG H161 C16 . .
HCG H162 C16 . .
HCG S17 C16 HS .
HCG HS S17 . .
HCG N11 C12 C10 .
HCG H11 N11 . .
HCG C10 N11 C7 .
HCG O15 C10 . .
HCG C7 C10 C4 .
HCG H7C1 C7 . .
HCG H7C2 C7 . .
HCG C4 C7 C3 .
HCG H4C1 C4 . .
HCG H4C2 C4 . .
HCG C3 C4 C2 .
HCG H3C1 C3 . .
HCG H3C2 C3 . .
HCG C2 C3 C1 .
HCG H2 C2 . .
HCG N14 C2 H141 .
HCG H142 N14 . .
HCG H141 N14 . .
HCG C1 C2 O20 .
HCG O19 C1 . .
HCG 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
HCG C1 C2 single 1.500 0.020
HCG O19 C1 deloc 1.250 0.020
HCG O20 C1 deloc 1.250 0.020
HCG C2 C3 single 1.524 0.020
HCG N14 C2 single 1.450 0.020
HCG H2 C2 single 1.099 0.020
HCG C3 C4 single 1.524 0.020
HCG H3C1 C3 single 1.092 0.020
HCG H3C2 C3 single 1.092 0.020
HCG C4 C7 single 1.524 0.020
HCG H4C1 C4 single 1.092 0.020
HCG H4C2 C4 single 1.092 0.020
HCG C7 C10 single 1.510 0.020
HCG H7C1 C7 single 1.092 0.020
HCG H7C2 C7 single 1.092 0.020
HCG C10 N11 single 1.330 0.020
HCG O15 C10 double 1.220 0.020
HCG N11 C12 single 1.450 0.020
HCG H11 N11 single 1.010 0.020
HCG C12 C13 single 1.500 0.020
HCG C16 C12 single 1.524 0.020
HCG H12 C12 single 1.099 0.020
HCG O18 C13 double 1.220 0.020
HCG C13 N29 single 1.330 0.020
HCG H141 N14 single 1.010 0.020
HCG H142 N14 single 1.010 0.020
HCG S17 C16 single 1.810 0.020
HCG H161 C16 single 1.092 0.020
HCG H162 C16 single 1.092 0.020
HCG HS S17 single 1.330 0.020
HCG N29 C30 single 1.450 0.020
HCG H29 N29 single 1.010 0.020
HCG C30 C31 single 1.510 0.020
HCG H30 C30 single 1.092 0.020
HCG O42 C31 deloc 1.250 0.020
HCG C31 O43 deloc 1.250 0.020
HCG HC1 C30 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
HCG O43 C31 O42 123.000 3.000
HCG O43 C31 C30 118.500 3.000
HCG O42 C31 C30 118.500 3.000
HCG C31 C30 H30 109.470 3.000
HCG C31 C30 HC1 109.470 3.000
HCG C31 C30 N29 111.600 3.000
HCG H30 C30 HC1 107.900 3.000
HCG H30 C30 N29 109.470 3.000
HCG HC1 C30 N29 109.470 3.000
HCG C30 N29 H29 118.500 3.000
HCG C30 N29 C13 121.500 3.000
HCG H29 N29 C13 120.000 3.000
HCG N29 C13 O18 123.000 3.000
HCG N29 C13 C12 116.500 3.000
HCG O18 C13 C12 120.500 3.000
HCG C13 C12 H12 108.810 3.000
HCG C13 C12 C16 109.470 3.000
HCG C13 C12 N11 111.600 3.000
HCG H12 C12 C16 108.340 3.000
HCG H12 C12 N11 108.550 3.000
HCG C16 C12 N11 110.000 3.000
HCG C12 C16 H161 109.470 3.000
HCG C12 C16 H162 109.470 3.000
HCG C12 C16 S17 112.500 3.000
HCG H161 C16 H162 107.900 3.000
HCG H161 C16 S17 109.470 3.000
HCG H162 C16 S17 109.470 3.000
HCG C16 S17 HS 96.000 3.000
HCG C12 N11 H11 118.500 3.000
HCG C12 N11 C10 121.500 3.000
HCG H11 N11 C10 120.000 3.000
HCG N11 C10 O15 123.000 3.000
HCG N11 C10 C7 116.500 3.000
HCG O15 C10 C7 120.500 3.000
HCG C10 C7 H7C1 109.470 3.000
HCG C10 C7 H7C2 109.470 3.000
HCG C10 C7 C4 109.470 3.000
HCG H7C1 C7 H7C2 107.900 3.000
HCG H7C1 C7 C4 109.470 3.000
HCG H7C2 C7 C4 109.470 3.000
HCG C7 C4 H4C1 109.470 3.000
HCG C7 C4 H4C2 109.470 3.000
HCG C7 C4 C3 111.000 3.000
HCG H4C1 C4 H4C2 107.900 3.000
HCG H4C1 C4 C3 109.470 3.000
HCG H4C2 C4 C3 109.470 3.000
HCG C4 C3 H3C1 109.470 3.000
HCG C4 C3 H3C2 109.470 3.000
HCG C4 C3 C2 111.000 3.000
HCG H3C1 C3 H3C2 107.900 3.000
HCG H3C1 C3 C2 109.470 3.000
HCG H3C2 C3 C2 109.470 3.000
HCG C3 C2 H2 108.340 3.000
HCG C3 C2 N14 109.470 3.000
HCG C3 C2 C1 109.470 3.000
HCG H2 C2 N14 109.470 3.000
HCG H2 C2 C1 108.810 3.000
HCG N14 C2 C1 109.470 3.000
HCG C2 N14 H142 120.000 3.000
HCG C2 N14 H141 120.000 3.000
HCG H142 N14 H141 120.000 3.000
HCG C2 C1 O19 118.500 3.000
HCG C2 C1 O20 118.500 3.000
HCG 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
HCG var_1 O43 C31 C30 N29 -2.546 20.000 3
HCG var_2 C31 C30 N29 C13 -89.089 20.000 3
HCG CONST_1 C30 N29 C13 C12 180.000 0.000 0
HCG var_3 N29 C13 C12 N11 175.108 20.000 3
HCG var_4 C13 C12 C16 S17 -60.940 20.000 3
HCG var_5 C12 C16 S17 HS 132.483 20.000 1
HCG var_6 C13 C12 N11 C10 -145.248 20.000 3
HCG CONST_2 C12 N11 C10 C7 180.000 0.000 0
HCG var_7 N11 C10 C7 C4 -179.980 20.000 3
HCG var_8 C10 C7 C4 C3 -178.187 20.000 3
HCG var_9 C7 C4 C3 C2 177.810 20.000 3
HCG var_10 C4 C3 C2 C1 -57.816 20.000 3
HCG var_11 C3 C2 N14 H141 -90.947 20.000 1
HCG var_12 C3 C2 C1 O20 119.737 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
HCG chir_01 C2 C1 C3 N14 positiv
HCG chir_02 C12 N11 C13 C16 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
HCG plan-1 C1 0.020
HCG plan-1 C2 0.020
HCG plan-1 O19 0.020
HCG plan-1 O20 0.020
HCG plan-2 C10 0.020
HCG plan-2 C7 0.020
HCG plan-2 N11 0.020
HCG plan-2 O15 0.020
HCG plan-2 H11 0.020
HCG plan-3 N11 0.020
HCG plan-3 C10 0.020
HCG plan-3 C12 0.020
HCG plan-3 H11 0.020
HCG plan-4 C13 0.020
HCG plan-4 C12 0.020
HCG plan-4 O18 0.020
HCG plan-4 N29 0.020
HCG plan-4 H29 0.020
HCG plan-5 N14 0.020
HCG plan-5 C2 0.020
HCG plan-5 H141 0.020
HCG plan-5 H142 0.020
HCG plan-6 N29 0.020
HCG plan-6 C13 0.020
HCG plan-6 C30 0.020
HCG plan-6 H29 0.020
HCG plan-7 C31 0.020
HCG plan-7 C30 0.020
HCG plan-7 O42 0.020
HCG plan-7 O43 0.020
# ------------------------------------------------------
|
