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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
MIS MIS 'MONOISOPROPYLPHOSPHORYLSERINE ' peptide 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIS
#
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
MIS N N NH2 0.000 0.000 0.000 0.000
MIS HN1 H H 0.000 0.842 0.528 -0.200
MIS HN2 H H 0.000 -0.082 -0.488 0.884
MIS CA C CH1 0.000 -1.090 -0.057 -0.982
MIS HA H H 0.000 -1.206 -1.089 -1.342
MIS CB C CH2 0.000 -2.392 0.403 -0.325
MIS HB2 H H 0.000 -3.202 0.362 -1.057
MIS HB3 H H 0.000 -2.276 1.428 0.031
MIS OG O O2 0.000 -2.700 -0.454 0.776
MIS P P P 0.000 -4.073 0.084 1.417
MIS O1P O OP -0.500 -5.148 0.035 0.396
MIS O2P O OP -0.500 -3.892 1.484 1.873
MIS O3P O O2 0.000 -4.481 -0.839 2.669
MIS C1 C CH1 0.000 -5.702 -0.314 3.192
MIS H1 H H 0.000 -6.009 0.558 2.598
MIS C3 C CH3 0.000 -5.494 0.110 4.648
MIS H33 H H 0.000 -4.740 0.852 4.696
MIS H32 H H 0.000 -6.399 0.501 5.035
MIS H31 H H 0.000 -5.198 -0.730 5.222
MIS C2 C CH3 0.000 -6.790 -1.386 3.124
MIS H23 H H 0.000 -6.935 -1.679 2.116
MIS H22 H H 0.000 -6.496 -2.227 3.696
MIS H21 H H 0.000 -7.696 -0.996 3.511
MIS C C C 0.000 -0.767 0.847 -2.144
MIS O O OC -0.500 -0.070 1.870 -1.965
MIS OXT O OC -0.500 -1.195 0.574 -3.287
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
MIS N n/a CA START
MIS HN1 N . .
MIS HN2 N . .
MIS CA N C .
MIS HA CA . .
MIS CB CA OG .
MIS HB2 CB . .
MIS HB3 CB . .
MIS OG CB P .
MIS P OG O3P .
MIS O1P P . .
MIS O2P P . .
MIS O3P P C1 .
MIS C1 O3P C2 .
MIS H1 C1 . .
MIS C3 C1 H31 .
MIS H33 C3 . .
MIS H32 C3 . .
MIS H31 C3 . .
MIS C2 C1 H21 .
MIS H23 C2 . .
MIS H22 C2 . .
MIS H21 C2 . .
MIS C CA . END
MIS O C . .
MIS 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
MIS CA N single 1.450 0.020
MIS CB CA single 1.524 0.020
MIS C CA single 1.500 0.020
MIS HA CA single 1.099 0.020
MIS OG CB single 1.426 0.020
MIS HB2 CB single 1.092 0.020
MIS HB3 CB single 1.092 0.020
MIS P OG single 1.610 0.020
MIS O1P P deloc 1.510 0.020
MIS O2P P deloc 1.510 0.020
MIS O3P P single 1.610 0.020
MIS C1 O3P single 1.426 0.020
MIS C2 C1 single 1.524 0.020
MIS C3 C1 single 1.524 0.020
MIS H1 C1 single 1.099 0.020
MIS H21 C2 single 1.059 0.020
MIS H22 C2 single 1.059 0.020
MIS H23 C2 single 1.059 0.020
MIS H31 C3 single 1.059 0.020
MIS H32 C3 single 1.059 0.020
MIS H33 C3 single 1.059 0.020
MIS O C deloc 1.250 0.020
MIS OXT C deloc 1.250 0.020
MIS HN1 N single 1.010 0.020
MIS 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
MIS HN1 N HN2 120.000 3.000
MIS HN1 N CA 120.000 3.000
MIS HN2 N CA 120.000 3.000
MIS N CA HA 109.470 3.000
MIS N CA CB 109.470 3.000
MIS N CA C 109.470 3.000
MIS HA CA CB 108.340 3.000
MIS HA CA C 108.810 3.000
MIS CB CA C 109.470 3.000
MIS CA CB HB2 109.470 3.000
MIS CA CB HB3 109.470 3.000
MIS CA CB OG 109.470 3.000
MIS HB2 CB HB3 107.900 3.000
MIS HB2 CB OG 109.470 3.000
MIS HB3 CB OG 109.470 3.000
MIS CB OG P 120.500 3.000
MIS OG P O1P 108.200 3.000
MIS OG P O2P 108.200 3.000
MIS OG P O3P 102.600 3.000
MIS O1P P O2P 119.900 3.000
MIS O1P P O3P 108.200 3.000
MIS O2P P O3P 108.200 3.000
MIS P O3P C1 120.500 3.000
MIS O3P C1 H1 109.470 3.000
MIS O3P C1 C3 109.470 3.000
MIS O3P C1 C2 109.470 3.000
MIS H1 C1 C3 108.340 3.000
MIS H1 C1 C2 108.340 3.000
MIS C3 C1 C2 111.000 3.000
MIS C1 C3 H33 109.470 3.000
MIS C1 C3 H32 109.470 3.000
MIS C1 C3 H31 109.470 3.000
MIS H33 C3 H32 109.470 3.000
MIS H33 C3 H31 109.470 3.000
MIS H32 C3 H31 109.470 3.000
MIS C1 C2 H23 109.470 3.000
MIS C1 C2 H22 109.470 3.000
MIS C1 C2 H21 109.470 3.000
MIS H23 C2 H22 109.470 3.000
MIS H23 C2 H21 109.470 3.000
MIS H22 C2 H21 109.470 3.000
MIS CA C O 118.500 3.000
MIS CA C OXT 118.500 3.000
MIS 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
MIS var_1 HN2 N CA C 175.000 20.000 1
MIS var_2 N CA CB OG -60.014 20.000 3
MIS var_3 CA CB OG P -179.996 20.000 1
MIS var_4 CB OG P O3P -179.983 20.000 1
MIS var_5 OG P O3P C1 -179.985 20.000 1
MIS var_6 P O3P C1 C2 119.982 20.000 1
MIS var_7 O3P C1 C3 H31 -60.092 20.000 3
MIS var_8 O3P C1 C2 H21 -179.944 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
MIS chir_01 CA N CB C negativ
MIS chir_02 C1 O3P C2 C3 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
MIS plan-1 N 0.020
MIS plan-1 CA 0.020
MIS plan-1 HN1 0.020
MIS plan-1 HN2 0.020
MIS plan-2 C 0.020
MIS plan-2 CA 0.020
MIS plan-2 O 0.020
MIS plan-2 OXT 0.020
# ------------------------------------------------------
|
