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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
PEC PEC 'S,S-PENTYLTHIOCYSTEINE ' peptide 29 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEC
#
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
PEC N N NH2 0.000 0.000 0.000 0.000
PEC HN1 H H 0.000 0.739 0.521 -0.456
PEC HN2 H H 0.000 0.236 -0.657 0.734
PEC CA C CH1 0.000 -1.400 0.195 -0.399
PEC HA H H 0.000 -1.788 -0.733 -0.840
PEC CB C CH2 0.000 -2.233 0.564 0.830
PEC HB2 H H 0.000 -1.834 1.476 1.279
PEC HB3 H H 0.000 -2.188 -0.249 1.557
PEC SG S S2 0.000 -3.956 0.838 0.332
PEC SD S S2 0.000 -4.559 -1.100 0.055
PEC C1 C CH2 0.000 -5.159 -1.484 1.723
PEC H11 H H 0.000 -4.342 -1.372 2.438
PEC H12 H H 0.000 -5.526 -2.512 1.749
PEC C2 C CH2 0.000 -6.295 -0.526 2.089
PEC H21 H H 0.000 -7.110 -0.638 1.371
PEC H22 H H 0.000 -5.926 0.501 2.061
PEC C3 C CH2 0.000 -6.803 -0.850 3.495
PEC H31 H H 0.000 -5.986 -0.739 4.211
PEC H32 H H 0.000 -7.170 -1.878 3.521
PEC C4 C CH2 0.000 -7.937 0.108 3.861
PEC H41 H H 0.000 -8.753 -0.003 3.143
PEC H42 H H 0.000 -7.568 1.136 3.833
PEC C5 C CH3 0.000 -8.445 -0.216 5.268
PEC H53 H H 0.000 -8.804 -1.214 5.297
PEC H52 H H 0.000 -7.654 -0.109 5.966
PEC H51 H H 0.000 -9.231 0.446 5.525
PEC C C C 0.000 -1.482 1.305 -1.413
PEC O O OC -0.500 -0.650 2.239 -1.389
PEC OXT O OC -0.500 -2.383 1.294 -2.281
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
PEC N n/a CA START
PEC HN1 N . .
PEC HN2 N . .
PEC CA N C .
PEC HA CA . .
PEC CB CA SG .
PEC HB2 CB . .
PEC HB3 CB . .
PEC SG CB SD .
PEC SD SG C1 .
PEC C1 SD C2 .
PEC H11 C1 . .
PEC H12 C1 . .
PEC C2 C1 C3 .
PEC H21 C2 . .
PEC H22 C2 . .
PEC C3 C2 C4 .
PEC H31 C3 . .
PEC H32 C3 . .
PEC C4 C3 C5 .
PEC H41 C4 . .
PEC H42 C4 . .
PEC C5 C4 H51 .
PEC H53 C5 . .
PEC H52 C5 . .
PEC H51 C5 . .
PEC C CA . END
PEC O C . .
PEC OXT 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
PEC CA N single 1.450 0.020
PEC CB CA single 1.524 0.020
PEC C CA single 1.500 0.020
PEC HA CA single 1.099 0.020
PEC SG CB single 1.762 0.020
PEC HB2 CB single 1.092 0.020
PEC HB3 CB single 1.092 0.020
PEC SD SG single 2.000 0.020
PEC C1 SD single 1.762 0.020
PEC C2 C1 single 1.524 0.020
PEC H11 C1 single 1.092 0.020
PEC H12 C1 single 1.092 0.020
PEC C3 C2 single 1.524 0.020
PEC H21 C2 single 1.092 0.020
PEC H22 C2 single 1.092 0.020
PEC C4 C3 single 1.524 0.020
PEC H31 C3 single 1.092 0.020
PEC H32 C3 single 1.092 0.020
PEC C5 C4 single 1.513 0.020
PEC H41 C4 single 1.092 0.020
PEC H42 C4 single 1.092 0.020
PEC H51 C5 single 1.059 0.020
PEC H52 C5 single 1.059 0.020
PEC H53 C5 single 1.059 0.020
PEC O C deloc 1.250 0.020
PEC OXT C deloc 1.250 0.020
PEC HN1 N single 1.010 0.020
PEC 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
PEC HN1 N HN2 120.000 3.000
PEC HN1 N CA 120.000 3.000
PEC HN2 N CA 120.000 3.000
PEC N CA HA 109.470 3.000
PEC N CA CB 109.470 3.000
PEC N CA C 109.470 3.000
PEC HA CA CB 108.340 3.000
PEC HA CA C 108.810 3.000
PEC CB CA C 109.470 3.000
PEC CA CB HB2 109.470 3.000
PEC CA CB HB3 109.470 3.000
PEC CA CB SG 109.500 3.000
PEC HB2 CB HB3 107.900 3.000
PEC HB2 CB SG 109.500 3.000
PEC HB3 CB SG 109.500 3.000
PEC CB SG SD 99.991 3.000
PEC SG SD C1 100.004 3.000
PEC SD C1 H11 109.500 3.000
PEC SD C1 H12 109.500 3.000
PEC SD C1 C2 109.500 3.000
PEC H11 C1 H12 107.900 3.000
PEC H11 C1 C2 109.470 3.000
PEC H12 C1 C2 109.470 3.000
PEC C1 C2 H21 109.470 3.000
PEC C1 C2 H22 109.470 3.000
PEC C1 C2 C3 111.000 3.000
PEC H21 C2 H22 107.900 3.000
PEC H21 C2 C3 109.470 3.000
PEC H22 C2 C3 109.470 3.000
PEC C2 C3 H31 109.470 3.000
PEC C2 C3 H32 109.470 3.000
PEC C2 C3 C4 111.000 3.000
PEC H31 C3 H32 107.900 3.000
PEC H31 C3 C4 109.470 3.000
PEC H32 C3 C4 109.470 3.000
PEC C3 C4 H41 109.470 3.000
PEC C3 C4 H42 109.470 3.000
PEC C3 C4 C5 111.000 3.000
PEC H41 C4 H42 107.900 3.000
PEC H41 C4 C5 109.470 3.000
PEC H42 C4 C5 109.470 3.000
PEC C4 C5 H53 109.470 3.000
PEC C4 C5 H52 109.470 3.000
PEC C4 C5 H51 109.470 3.000
PEC H53 C5 H52 109.470 3.000
PEC H53 C5 H51 109.470 3.000
PEC H52 C5 H51 109.470 3.000
PEC CA C O 118.500 3.000
PEC CA C OXT 118.500 3.000
PEC O C OXT 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
PEC var_1 HN2 N CA C 175.000 20.000 1
PEC var_2 N CA CB SG 178.866 20.000 3
PEC var_3 CA CB SG SD 75.395 20.000 1
PEC var_4 CB SG SD C1 90.006 20.000 1
PEC var_5 SG SD C1 C2 59.999 20.000 1
PEC var_6 SD C1 C2 C3 179.957 20.000 3
PEC var_7 C1 C2 C3 C4 179.984 20.000 3
PEC var_8 C2 C3 C4 C5 -179.987 20.000 3
PEC var_9 C3 C4 C5 H51 179.979 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
PEC 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
PEC plan-1 N 0.020
PEC plan-1 CA 0.020
PEC plan-1 HN1 0.020
PEC plan-1 HN2 0.020
PEC plan-2 C 0.020
PEC plan-2 CA 0.020
PEC plan-2 O 0.020
PEC plan-2 OXT 0.020
# ------------------------------------------------------
|
