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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
SHC SHC 'S-HEXYLCYSTEINE ' peptide 31 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHC
#
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
SHC N N NH2 0.000 0.000 0.000 0.000
SHC HN1 H H 0.000 0.883 -0.493 -0.062
SHC HN2 H H 0.000 -0.599 0.051 -0.815
SHC CA C CH1 0.000 -0.407 0.635 1.260
SHC HA H H 0.000 -0.454 1.724 1.121
SHC CB C CH2 0.000 -1.786 0.115 1.670
SHC HB2 H H 0.000 -2.088 0.589 2.606
SHC HB3 H H 0.000 -1.739 -0.967 1.809
SHC SG S S2 0.000 -2.993 0.508 0.374
SHC C1 C CH2 0.000 -4.488 -0.205 1.109
SHC H11 H H 0.000 -4.689 0.280 2.067
SHC H12 H H 0.000 -4.340 -1.275 1.269
SHC C2 C CH2 0.000 -5.674 0.012 0.167
SHC H21 H H 0.000 -5.471 -0.473 -0.790
SHC H22 H H 0.000 -5.820 1.082 0.008
SHC C3 C CH2 0.000 -6.937 -0.590 0.786
SHC H31 H H 0.000 -7.138 -0.104 1.744
SHC H32 H H 0.000 -6.788 -1.660 0.946
SHC C4 C CH2 0.000 -8.122 -0.372 -0.156
SHC H41 H H 0.000 -7.918 -0.856 -1.113
SHC H42 H H 0.000 -8.268 0.698 -0.314
SHC C5 C CH2 0.000 -9.384 -0.975 0.464
SHC H51 H H 0.000 -9.585 -0.490 1.421
SHC H52 H H 0.000 -9.236 -2.045 0.622
SHC C6 C CH3 0.000 -10.569 -0.756 -0.479
SHC H63 H H 0.000 -10.715 0.282 -0.635
SHC H62 H H 0.000 -10.375 -1.226 -1.410
SHC H61 H H 0.000 -11.446 -1.173 -0.053
SHC C C C 0.000 0.595 0.309 2.335
SHC OXT O OC -0.500 0.799 1.117 3.268
SHC O O OC -0.500 1.223 -0.772 2.297
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
SHC N n/a CA START
SHC HN1 N . .
SHC HN2 N . .
SHC CA N C .
SHC HA CA . .
SHC CB CA SG .
SHC HB2 CB . .
SHC HB3 CB . .
SHC SG CB C1 .
SHC C1 SG C2 .
SHC H11 C1 . .
SHC H12 C1 . .
SHC C2 C1 C3 .
SHC H21 C2 . .
SHC H22 C2 . .
SHC C3 C2 C4 .
SHC H31 C3 . .
SHC H32 C3 . .
SHC C4 C3 C5 .
SHC H41 C4 . .
SHC H42 C4 . .
SHC C5 C4 C6 .
SHC H51 C5 . .
SHC H52 C5 . .
SHC C6 C5 H61 .
SHC H63 C6 . .
SHC H62 C6 . .
SHC H61 C6 . .
SHC C CA . END
SHC OXT C . .
SHC O C . .
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
SHC CA N single 1.450 0.020
SHC CB CA single 1.524 0.020
SHC C CA single 1.500 0.020
SHC HA CA single 1.099 0.020
SHC SG CB single 1.762 0.020
SHC HB2 CB single 1.092 0.020
SHC HB3 CB single 1.092 0.020
SHC C1 SG single 1.762 0.020
SHC C2 C1 single 1.524 0.020
SHC H11 C1 single 1.092 0.020
SHC H12 C1 single 1.092 0.020
SHC C3 C2 single 1.524 0.020
SHC H21 C2 single 1.092 0.020
SHC H22 C2 single 1.092 0.020
SHC C4 C3 single 1.524 0.020
SHC H31 C3 single 1.092 0.020
SHC H32 C3 single 1.092 0.020
SHC C5 C4 single 1.524 0.020
SHC H41 C4 single 1.092 0.020
SHC H42 C4 single 1.092 0.020
SHC C6 C5 single 1.513 0.020
SHC H51 C5 single 1.092 0.020
SHC H52 C5 single 1.092 0.020
SHC H61 C6 single 1.059 0.020
SHC H62 C6 single 1.059 0.020
SHC H63 C6 single 1.059 0.020
SHC OXT C deloc 1.250 0.020
SHC O C deloc 1.250 0.020
SHC HN1 N single 1.010 0.020
SHC HN2 N 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
SHC HN1 N HN2 120.000 3.000
SHC HN1 N CA 120.000 3.000
SHC HN2 N CA 120.000 3.000
SHC N CA HA 109.470 3.000
SHC N CA CB 109.470 3.000
SHC N CA C 109.470 3.000
SHC HA CA CB 108.340 3.000
SHC HA CA C 108.810 3.000
SHC CB CA C 109.470 3.000
SHC CA CB HB2 109.470 3.000
SHC CA CB HB3 109.470 3.000
SHC CA CB SG 109.500 3.000
SHC HB2 CB HB3 107.900 3.000
SHC HB2 CB SG 109.500 3.000
SHC HB3 CB SG 109.500 3.000
SHC CB SG C1 100.025 3.000
SHC SG C1 H11 109.500 3.000
SHC SG C1 H12 109.500 3.000
SHC SG C1 C2 109.500 3.000
SHC H11 C1 H12 107.900 3.000
SHC H11 C1 C2 109.470 3.000
SHC H12 C1 C2 109.470 3.000
SHC C1 C2 H21 109.470 3.000
SHC C1 C2 H22 109.470 3.000
SHC C1 C2 C3 111.000 3.000
SHC H21 C2 H22 107.900 3.000
SHC H21 C2 C3 109.470 3.000
SHC H22 C2 C3 109.470 3.000
SHC C2 C3 H31 109.470 3.000
SHC C2 C3 H32 109.470 3.000
SHC C2 C3 C4 111.000 3.000
SHC H31 C3 H32 107.900 3.000
SHC H31 C3 C4 109.470 3.000
SHC H32 C3 C4 109.470 3.000
SHC C3 C4 H41 109.470 3.000
SHC C3 C4 H42 109.470 3.000
SHC C3 C4 C5 111.000 3.000
SHC H41 C4 H42 107.900 3.000
SHC H41 C4 C5 109.470 3.000
SHC H42 C4 C5 109.470 3.000
SHC C4 C5 H51 109.470 3.000
SHC C4 C5 H52 109.470 3.000
SHC C4 C5 C6 111.000 3.000
SHC H51 C5 H52 107.900 3.000
SHC H51 C5 C6 109.470 3.000
SHC H52 C5 C6 109.470 3.000
SHC C5 C6 H63 109.470 3.000
SHC C5 C6 H62 109.470 3.000
SHC C5 C6 H61 109.470 3.000
SHC H63 C6 H62 109.470 3.000
SHC H63 C6 H61 109.470 3.000
SHC H62 C6 H61 109.470 3.000
SHC CA C OXT 118.500 3.000
SHC CA C O 118.500 3.000
SHC OXT C O 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
SHC var_1 HN2 N CA C 175.000 20.000 1
SHC var_2 N CA CB SG -59.861 20.000 3
SHC var_3 CA CB SG C1 179.980 20.000 1
SHC var_4 CB SG C1 C2 179.979 20.000 1
SHC var_5 SG C1 C2 C3 -179.999 20.000 3
SHC var_6 C1 C2 C3 C4 -179.999 20.000 3
SHC var_7 C2 C3 C4 C5 179.965 20.000 3
SHC var_8 C3 C4 C5 C6 179.983 20.000 3
SHC var_9 C4 C5 C6 H61 179.982 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
SHC chir_01 CA N CB C 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
SHC plan-1 N 0.020
SHC plan-1 CA 0.020
SHC plan-1 HN1 0.020
SHC plan-1 HN2 0.020
SHC plan-2 C 0.020
SHC plan-2 CA 0.020
SHC plan-2 OXT 0.020
SHC plan-2 O 0.020
# ------------------------------------------------------
|
