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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
CCS CCS 'CARBOXYMETHYLATED CYSTEINE ' peptide 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCS
#
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
CCS N N NH2 0.000 0.000 0.000 0.000
CCS HN1 H H 0.000 0.769 -0.460 0.473
CCS HN2 H H 0.000 0.007 0.066 -1.011
CCS CA C CH1 0.000 -1.114 0.565 0.772
CCS HA H H 0.000 -1.126 1.658 0.651
CCS CB C CH2 0.000 -2.434 -0.018 0.267
CCS HB2 H H 0.000 -3.261 0.404 0.842
CCS HB3 H H 0.000 -2.422 -1.103 0.390
CCS SG S S2 0.000 -2.645 0.391 -1.487
CCS CD C CH2 0.000 -4.243 -0.403 -1.807
CCS HD2 H H 0.000 -5.003 0.032 -1.154
CCS HD3 H H 0.000 -4.164 -1.473 -1.607
CCS CE C C 0.000 -4.633 -0.187 -3.246
CCS OZ1 O OC -0.500 -3.881 0.461 -4.008
CCS OZ2 O OC -0.500 -5.708 -0.656 -3.680
CCS C C C 0.000 -0.938 0.226 2.229
CCS O O OC -0.500 -0.355 -0.831 2.559
CCS OXT O OC -0.500 -1.375 0.999 3.110
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
CCS N n/a CA START
CCS HN1 N . .
CCS HN2 N . .
CCS CA N C .
CCS HA CA . .
CCS CB CA SG .
CCS HB2 CB . .
CCS HB3 CB . .
CCS SG CB CD .
CCS CD SG CE .
CCS HD2 CD . .
CCS HD3 CD . .
CCS CE CD OZ2 .
CCS OZ1 CE . .
CCS OZ2 CE . .
CCS C CA . END
CCS O C . .
CCS 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
CCS CA N single 1.450 0.020
CCS CB CA single 1.524 0.020
CCS C CA single 1.500 0.020
CCS HA CA single 1.099 0.020
CCS SG CB single 1.762 0.020
CCS HB2 CB single 1.092 0.020
CCS HB3 CB single 1.092 0.020
CCS CD SG single 1.762 0.020
CCS CE CD single 1.510 0.020
CCS HD2 CD single 1.092 0.020
CCS HD3 CD single 1.092 0.020
CCS OZ1 CE deloc 1.250 0.020
CCS OZ2 CE deloc 1.250 0.020
CCS O C deloc 1.250 0.020
CCS OXT C deloc 1.250 0.020
CCS HN1 N single 1.010 0.020
CCS 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
CCS HN1 N HN2 120.000 3.000
CCS HN1 N CA 120.000 3.000
CCS HN2 N CA 120.000 3.000
CCS N CA HA 109.470 3.000
CCS N CA CB 109.470 3.000
CCS N CA C 109.470 3.000
CCS HA CA CB 108.340 3.000
CCS HA CA C 108.810 3.000
CCS CB CA C 109.470 3.000
CCS CA CB HB2 109.470 3.000
CCS CA CB HB3 109.470 3.000
CCS CA CB SG 109.500 3.000
CCS HB2 CB HB3 107.900 3.000
CCS HB2 CB SG 109.500 3.000
CCS HB3 CB SG 109.500 3.000
CCS CB SG CD 100.072 3.000
CCS SG CD HD2 109.500 3.000
CCS SG CD HD3 109.500 3.000
CCS SG CD CE 109.500 3.000
CCS HD2 CD HD3 107.900 3.000
CCS HD2 CD CE 109.470 3.000
CCS HD3 CD CE 109.470 3.000
CCS CD CE OZ1 118.500 3.000
CCS CD CE OZ2 118.500 3.000
CCS OZ1 CE OZ2 123.000 3.000
CCS CA C O 118.500 3.000
CCS CA C OXT 118.500 3.000
CCS 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
CCS var_1 HN2 N CA C 175.000 20.000 1
CCS var_2 N CA CB SG -59.932 20.000 3
CCS var_3 CA CB SG CD 179.993 20.000 1
CCS var_4 CB SG CD CE 179.976 20.000 1
CCS var_5 SG CD CE OZ2 179.953 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
CCS 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
CCS plan-1 N 0.020
CCS plan-1 CA 0.020
CCS plan-1 HN1 0.020
CCS plan-1 HN2 0.020
CCS plan-2 CE 0.020
CCS plan-2 CD 0.020
CCS plan-2 OZ1 0.020
CCS plan-2 OZ2 0.020
CCS plan-3 C 0.020
CCS plan-3 CA 0.020
CCS plan-3 O 0.020
CCS plan-3 OXT 0.020
# ------------------------------------------------------
|
