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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
MCS MCS 'MALONYL CYSTEINE ' peptide 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCS
#
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
MCS N N NH2 0.000 0.000 0.000 0.000
MCS HN1 H H 0.000 0.734 0.238 -0.650
MCS HN2 H H 0.000 0.208 -0.124 0.979
MCS CA C CH1 0.000 -1.352 -0.163 -0.473
MCS HA H H 0.000 -1.594 -1.230 -0.376
MCS CB C CH2 0.000 -2.359 0.597 0.396
MCS HBC1 H H 0.000 -2.204 0.274 1.428
MCS HBC2 H H 0.000 -3.357 0.301 0.069
MCS SAI S S2 0.000 -2.195 2.410 0.293
MCS CAK C C 0.000 -3.516 2.895 1.356
MCS OAC O O 0.000 -4.257 2.096 1.916
MCS CAG C CH2 0.000 -3.645 4.394 1.481
MCS HAG1 H H 0.000 -4.295 4.725 0.667
MCS HAG2 H H 0.000 -2.646 4.811 1.340
MCS CAJ C C 0.000 -4.206 4.865 2.796
MCS OAE O OC -0.500 -4.288 6.112 2.862
MCS OAB O OC -0.500 -4.558 4.101 3.722
MCS C C C 0.000 -1.483 0.183 -1.947
MCS O O OC -0.500 -0.554 0.662 -2.634
MCS OXT O OC -0.500 -2.623 -0.045 -2.408
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
MCS N n/a CA START
MCS HN1 N . .
MCS HN2 N . .
MCS CA N C .
MCS HA CA . .
MCS CB CA SAI .
MCS HBC1 CB . .
MCS HBC2 CB . .
MCS SAI CB CAK .
MCS CAK SAI CAG .
MCS OAC CAK . .
MCS CAG CAK CAJ .
MCS HAG1 CAG . .
MCS HAG2 CAG . .
MCS CAJ CAG OAB .
MCS OAE CAJ . .
MCS OAB CAJ . .
MCS C CA . END
MCS O C . .
MCS 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
MCS O C deloc 1.250 0.020
MCS C CA single 1.500 0.020
MCS OXT C deloc 1.250 0.020
MCS CA N single 1.450 0.020
MCS CB CA single 1.524 0.020
MCS HA CA single 1.099 0.020
MCS SAI CB single 1.762 0.020
MCS HBC1 CB single 1.092 0.020
MCS HBC2 CB single 1.092 0.020
MCS CAK SAI single 1.665 0.020
MCS OAC CAK double 1.220 0.020
MCS CAG CAK single 1.510 0.020
MCS CAJ CAG single 1.510 0.020
MCS HAG1 CAG single 1.092 0.020
MCS HAG2 CAG single 1.092 0.020
MCS OAE CAJ deloc 1.250 0.020
MCS OAB CAJ deloc 1.250 0.020
MCS HN1 N single 1.010 0.020
MCS 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
MCS HN1 N HN2 120.000 3.000
MCS HN1 N CA 120.000 3.000
MCS HN2 N CA 120.000 3.000
MCS N CA HA 109.470 3.000
MCS N CA CB 109.470 3.000
MCS N CA C 109.470 3.000
MCS HA CA CB 108.340 3.000
MCS HA CA C 108.810 3.000
MCS CB CA C 109.470 3.000
MCS CA CB HBC1 109.470 3.000
MCS CA CB HBC2 109.470 3.000
MCS CA CB SAI 109.500 3.000
MCS HBC1 CB HBC2 107.900 3.000
MCS HBC1 CB SAI 109.500 3.000
MCS HBC2 CB SAI 109.500 3.000
MCS CB SAI CAK 99.919 3.000
MCS SAI CAK OAC 120.000 3.000
MCS SAI CAK CAG 120.000 3.000
MCS OAC CAK CAG 120.500 3.000
MCS CAK CAG HAG1 109.470 3.000
MCS CAK CAG HAG2 109.470 3.000
MCS CAK CAG CAJ 109.470 3.000
MCS HAG1 CAG HAG2 107.900 3.000
MCS HAG1 CAG CAJ 109.470 3.000
MCS HAG2 CAG CAJ 109.470 3.000
MCS CAG CAJ OAE 118.500 3.000
MCS CAG CAJ OAB 118.500 3.000
MCS OAE CAJ OAB 123.000 3.000
MCS CA C O 118.500 3.000
MCS CA C OXT 118.500 3.000
MCS 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
MCS var_1 HN2 N CA C 175.000 20.000 1
MCS var_2 N CA CB SAI 67.238 20.000 3
MCS var_3 CA CB SAI CAK 178.303 20.000 1
MCS var_4 CB SAI CAK CAG -179.966 20.000 1
MCS var_5 SAI CAK CAG CAJ -150.626 20.000 3
MCS var_6 CAK CAG CAJ OAB -0.710 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
MCS chir_01 CA C N CB 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
MCS plan-1 C 0.020
MCS plan-1 O 0.020
MCS plan-1 CA 0.020
MCS plan-1 OXT 0.020
MCS plan-2 N 0.020
MCS plan-2 CA 0.020
MCS plan-2 HN1 0.020
MCS plan-2 HN2 0.020
MCS plan-3 CAK 0.020
MCS plan-3 SAI 0.020
MCS plan-3 OAC 0.020
MCS plan-3 CAG 0.020
MCS plan-4 CAJ 0.020
MCS plan-4 CAG 0.020
MCS plan-4 OAE 0.020
MCS plan-4 OAB 0.020
# ------------------------------------------------------
|
