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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
S2C S2C 'S-2-(BORONOETHYL)-L-CYSTEINE ' peptide 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S2C
#
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
S2C N N NH2 0.000 0.000 0.000 0.000
S2C HN1 H H 0.000 0.860 0.118 0.522
S2C HN2 H H 0.000 -0.403 -0.925 -0.091
S2C CA C CH1 0.000 -0.656 1.159 -0.619
S2C HA H H 0.000 -0.641 1.049 -1.712
S2C CB C CH2 0.000 -2.105 1.243 -0.135
S2C HB1 H H 0.000 -2.592 2.106 -0.594
S2C HB2 H H 0.000 -2.120 1.353 0.951
S2C SG S S2 0.000 -2.987 -0.272 -0.603
S2C CD C CH2 0.000 -4.658 0.013 0.046
S2C HD1 H H 0.000 -5.081 0.906 -0.418
S2C HD2 H H 0.000 -4.609 0.153 1.128
S2C CE C CH2 0.000 -5.540 -1.196 -0.273
S2C HE1 H H 0.000 -5.116 -2.089 0.190
S2C HE2 H H 0.000 -5.588 -1.336 -1.355
S2C B B B -1.000 -7.011 -0.946 0.298
S2C O3 O OH1 0.000 -6.949 -0.771 1.652
S2C HO3 H H 0.000 -6.431 -0.051 1.970
S2C O2 O OH1 0.000 -7.799 -2.026 0.013
S2C HO2 H H 0.000 -7.916 -2.246 -0.895
S2C O1 O OH1 0.000 -7.541 0.171 -0.283
S2C HO1 H H 0.000 -8.411 0.420 -0.023
S2C C C C 0.000 0.076 2.418 -0.231
S2C OXT O OC -0.500 -0.058 3.456 -0.915
S2C O O OC -0.500 0.820 2.423 0.776
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
S2C N n/a CA START
S2C HN1 N . .
S2C HN2 N . .
S2C CA N C .
S2C HA CA . .
S2C CB CA SG .
S2C HB1 CB . .
S2C HB2 CB . .
S2C SG CB CD .
S2C CD SG CE .
S2C HD1 CD . .
S2C HD2 CD . .
S2C CE CD B .
S2C HE1 CE . .
S2C HE2 CE . .
S2C B CE O1 .
S2C O3 B HO3 .
S2C HO3 O3 . .
S2C O2 B HO2 .
S2C HO2 O2 . .
S2C O1 B HO1 .
S2C HO1 O1 . .
S2C C CA . END
S2C OXT C . .
S2C 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
S2C OXT C deloc 1.250 0.020
S2C CA N single 1.450 0.020
S2C C CA single 1.500 0.020
S2C CB CA single 1.524 0.020
S2C HA CA single 1.099 0.020
S2C O C deloc 1.250 0.020
S2C SG CB single 1.762 0.020
S2C HB1 CB single 1.092 0.020
S2C HB2 CB single 1.092 0.020
S2C CD SG single 1.762 0.020
S2C CE CD single 1.524 0.020
S2C HD1 CD single 1.092 0.020
S2C HD2 CD single 1.092 0.020
S2C B CE single 1.600 0.020
S2C HE1 CE single 1.092 0.020
S2C HE2 CE single 1.092 0.020
S2C O1 B single 1.535 0.020
S2C O2 B single 1.535 0.020
S2C O3 B single 1.535 0.020
S2C HO1 O1 single 0.967 0.020
S2C HO2 O2 single 0.967 0.020
S2C HO3 O3 single 0.967 0.020
S2C HN1 N single 1.010 0.020
S2C 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
S2C HN1 N HN2 120.000 3.000
S2C HN1 N CA 120.000 3.000
S2C HN2 N CA 120.000 3.000
S2C N CA HA 109.470 3.000
S2C N CA CB 109.470 3.000
S2C N CA C 109.470 3.000
S2C HA CA CB 108.340 3.000
S2C HA CA C 108.810 3.000
S2C CB CA C 109.470 3.000
S2C CA CB HB1 109.470 3.000
S2C CA CB HB2 109.470 3.000
S2C CA CB SG 109.500 3.000
S2C HB1 CB HB2 107.900 3.000
S2C HB1 CB SG 109.500 3.000
S2C HB2 CB SG 109.500 3.000
S2C CB SG CD 102.961 3.000
S2C SG CD HD1 109.500 3.000
S2C SG CD HD2 109.500 3.000
S2C SG CD CE 109.500 3.000
S2C HD1 CD HD2 107.900 3.000
S2C HD1 CD CE 109.470 3.000
S2C HD2 CD CE 109.470 3.000
S2C CD CE HE1 109.470 3.000
S2C CD CE HE2 109.470 3.000
S2C CD CE B 109.500 3.000
S2C HE1 CE HE2 107.900 3.000
S2C HE1 CE B 109.500 3.000
S2C HE2 CE B 109.500 3.000
S2C CE B O3 120.000 3.000
S2C CE B O2 120.000 3.000
S2C CE B O1 120.000 3.000
S2C O3 B O2 120.000 3.000
S2C O3 B O1 120.000 3.000
S2C O2 B O1 120.000 3.000
S2C B O3 HO3 120.000 3.000
S2C B O2 HO2 120.000 3.000
S2C B O1 HO1 120.000 3.000
S2C CA C OXT 118.500 3.000
S2C CA C O 118.500 3.000
S2C 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
S2C var_1 HN2 N CA C 175.000 20.000 1
S2C var_2 N CA CB SG -60.049 20.000 3
S2C var_3 CA CB SG CD -179.982 20.000 1
S2C var_4 CB SG CD CE 179.981 20.000 1
S2C var_5 SG CD CE B 179.982 20.000 3
S2C var_6 CD CE B O1 60.031 20.000 1
S2C var_7 CE B O3 HO3 60.065 20.000 1
S2C var_8 CE B O2 HO2 -60.005 20.000 1
S2C var_9 CE B O1 HO1 179.973 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
S2C chir_01 CA N C CB positiv
S2C chir_02 B CE O1 O2 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
S2C plan-1 N 0.020
S2C plan-1 CA 0.020
S2C plan-1 HN1 0.020
S2C plan-1 HN2 0.020
S2C plan-2 C 0.020
S2C plan-2 OXT 0.020
S2C plan-2 CA 0.020
S2C plan-2 O 0.020
# ------------------------------------------------------
|
