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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
HCS HCS '2-AMINO-4-MERCAPTO-BUTYRIC ACID ' peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCS
#
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
HCS N N NH2 0.000 0.000 0.000 0.000
HCS HN1 H H 0.000 0.601 -0.499 0.645
HCS HN2 H H 0.000 0.342 0.221 -0.928
HCS CA C CH1 0.000 -1.354 0.399 0.405
HCS HCA H H 0.000 -1.420 1.496 0.432
HCS CB C CH2 0.000 -2.369 -0.148 -0.598
HCS HB2 H H 0.000 -3.375 0.148 -0.294
HCS HB3 H H 0.000 -2.303 -1.238 -0.623
HCS CG C CH2 0.000 -2.067 0.415 -1.988
HCS HG2 H H 0.000 -1.060 0.120 -2.288
HCS HG3 H H 0.000 -2.132 1.505 -1.959
HCS SD S SH1 0.000 -3.271 -0.233 -3.179
HCS HD H H 0.000 -2.775 0.402 -4.238
HCS C C C 0.000 -1.651 -0.155 1.775
HCS OXT O OC -0.500 -2.427 0.456 2.543
HCS O O OC -0.500 -1.125 -1.228 2.144
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
HCS N n/a CA START
HCS HN1 N . .
HCS HN2 N . .
HCS CA N C .
HCS HCA CA . .
HCS CB CA CG .
HCS HB2 CB . .
HCS HB3 CB . .
HCS CG CB SD .
HCS HG2 CG . .
HCS HG3 CG . .
HCS SD CG HD .
HCS HD SD . .
HCS C CA . END
HCS OXT C . .
HCS 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
HCS CA N single 1.450 0.020
HCS CB CA single 1.524 0.020
HCS C CA single 1.500 0.020
HCS HCA CA single 1.099 0.020
HCS CG CB single 1.524 0.020
HCS HB2 CB single 1.092 0.020
HCS HB3 CB single 1.092 0.020
HCS SD CG single 1.810 0.020
HCS HG2 CG single 1.092 0.020
HCS HG3 CG single 1.092 0.020
HCS HD SD single 1.330 0.020
HCS OXT C deloc 1.250 0.020
HCS O C deloc 1.250 0.020
HCS HN1 N single 1.010 0.020
HCS 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
HCS HN1 N HN2 120.000 3.000
HCS HN1 N CA 120.000 3.000
HCS HN2 N CA 120.000 3.000
HCS N CA HCA 109.470 3.000
HCS N CA CB 109.470 3.000
HCS N CA C 109.470 3.000
HCS HCA CA CB 108.340 3.000
HCS HCA CA C 108.810 3.000
HCS CB CA C 109.470 3.000
HCS CA CB HB2 109.470 3.000
HCS CA CB HB3 109.470 3.000
HCS CA CB CG 111.000 3.000
HCS HB2 CB HB3 107.900 3.000
HCS HB2 CB CG 109.470 3.000
HCS HB3 CB CG 109.470 3.000
HCS CB CG HG2 109.470 3.000
HCS CB CG HG3 109.470 3.000
HCS CB CG SD 109.470 3.000
HCS HG2 CG HG3 107.900 3.000
HCS HG2 CG SD 109.470 3.000
HCS HG3 CG SD 109.470 3.000
HCS CG SD HD 96.000 3.000
HCS CA C OXT 118.500 3.000
HCS CA C O 118.500 3.000
HCS 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
HCS var_1 HN2 N CA C 175.000 20.000 1
HCS var_2 N CA CB CG -60.058 20.000 3
HCS var_3 CA CB CG SD -179.996 20.000 3
HCS var_4 CB CG SD HD -179.983 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
HCS 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
HCS plan-1 N 0.020
HCS plan-1 CA 0.020
HCS plan-1 HN1 0.020
HCS plan-1 HN2 0.020
HCS plan-2 C 0.020
HCS plan-2 CA 0.020
HCS plan-2 OXT 0.020
HCS plan-2 O 0.020
# ------------------------------------------------------
|
