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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
MPJ MPJ '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPJ
#
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
MPJ O1 O O 0.000 0.000 0.000 0.000
MPJ P P P 0.000 -0.601 1.311 0.442
MPJ HP H H 0.000 -0.007 2.392 -0.187
MPJ O2 O OH1 0.000 -0.522 1.431 2.064
MPJ HO2 H H 0.000 -0.126 2.213 2.478
MPJ CA C CH1 0.000 -2.391 1.291 0.207
MPJ HA H H 0.000 -2.830 2.140 0.749
MPJ N N NH2 0.000 -2.468 1.557 -1.222
MPJ HN2 H H 0.000 -2.911 2.401 -1.558
MPJ H H H 0.000 -2.078 0.897 -1.882
MPJ CB C CH2 0.000 -3.115 0.009 0.628
MPJ HB1 H H 0.000 -2.680 -0.805 0.045
MPJ HB2 H H 0.000 -4.164 0.133 0.352
MPJ CG C CH2 0.000 -3.014 -0.318 2.118
MPJ HG1 H H 0.000 -3.437 0.509 2.692
MPJ HG2 H H 0.000 -1.962 -0.443 2.383
MPJ SD S S2 0.000 -3.921 -1.848 2.496
MPJ CE C CH3 0.000 -3.555 -1.938 4.264
MPJ HE3 H H 0.000 -4.072 -2.756 4.700
MPJ HE2 H H 0.000 -2.512 -2.070 4.412
MPJ HE1 H H 0.000 -3.861 -1.041 4.744
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
MPJ O1 n/a P START
MPJ P O1 CA .
MPJ HP P . .
MPJ O2 P HO2 .
MPJ HO2 O2 . .
MPJ CA P CB .
MPJ HA CA . .
MPJ N CA H .
MPJ HN2 N . .
MPJ H N . .
MPJ CB CA CG .
MPJ HB1 CB . .
MPJ HB2 CB . .
MPJ CG CB SD .
MPJ HG1 CG . .
MPJ HG2 CG . .
MPJ SD CG CE .
MPJ CE SD HE1 .
MPJ HE3 CE . .
MPJ HE2 CE . .
MPJ HE1 CE . END
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
MPJ N CA single 1.450 0.020
MPJ H N single 1.010 0.020
MPJ HN2 N single 1.010 0.020
MPJ CB CA single 1.524 0.020
MPJ CA P single 1.815 0.020
MPJ HA CA single 1.099 0.020
MPJ CG CB single 1.524 0.020
MPJ HB1 CB single 1.092 0.020
MPJ HB2 CB single 1.092 0.020
MPJ SD CG single 1.762 0.020
MPJ HG1 CG single 1.092 0.020
MPJ HG2 CG single 1.092 0.020
MPJ CE SD single 1.762 0.020
MPJ HE1 CE single 1.059 0.020
MPJ HE2 CE single 1.059 0.020
MPJ HE3 CE single 1.059 0.020
MPJ P O1 double 1.480 0.020
MPJ O2 P single 1.610 0.020
MPJ HO2 O2 single 0.967 0.020
MPJ HP P single 1.383 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
MPJ O1 P HP 109.500 3.000
MPJ O1 P O2 109.500 3.000
MPJ O1 P CA 109.500 3.000
MPJ HP P O2 109.500 3.000
MPJ HP P CA 109.500 3.000
MPJ O2 P CA 109.500 3.000
MPJ P O2 HO2 120.000 3.000
MPJ P CA HA 109.500 3.000
MPJ P CA N 109.500 3.000
MPJ P CA CB 109.500 3.000
MPJ HA CA N 109.470 3.000
MPJ HA CA CB 108.340 3.000
MPJ N CA CB 109.470 3.000
MPJ CA N HN2 120.000 3.000
MPJ CA N H 120.000 3.000
MPJ HN2 N H 120.000 3.000
MPJ CA CB HB1 109.470 3.000
MPJ CA CB HB2 109.470 3.000
MPJ CA CB CG 111.000 3.000
MPJ HB1 CB HB2 107.900 3.000
MPJ HB1 CB CG 109.470 3.000
MPJ HB2 CB CG 109.470 3.000
MPJ CB CG HG1 109.470 3.000
MPJ CB CG HG2 109.470 3.000
MPJ CB CG SD 109.500 3.000
MPJ HG1 CG HG2 107.900 3.000
MPJ HG1 CG SD 109.500 3.000
MPJ HG2 CG SD 109.500 3.000
MPJ CG SD CE 98.285 3.000
MPJ SD CE HE3 109.500 3.000
MPJ SD CE HE2 109.500 3.000
MPJ SD CE HE1 109.500 3.000
MPJ HE3 CE HE2 109.470 3.000
MPJ HE3 CE HE1 109.470 3.000
MPJ HE2 CE HE1 109.470 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
MPJ var_1 O1 P O2 HO2 127.404 20.000 1
MPJ var_2 O1 P CA CB 43.292 20.000 1
MPJ var_3 P CA N H 63.562 20.000 1
MPJ var_4 P CA CB CG 62.712 20.000 3
MPJ var_5 CA CB CG SD 179.489 20.000 3
MPJ var_6 CB CG SD CE 178.569 20.000 1
MPJ var_7 CG SD CE HE1 55.866 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
MPJ chir_01 CA N CB P 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
MPJ plan-1 N 0.020
MPJ plan-1 CA 0.000
MPJ plan-1 H 0.000
MPJ plan-1 HN2 0.000
# ------------------------------------------------------
|
