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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
MSO MSO 'SELENOMETHIONINE SELENOXIDE ' peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSO
#
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
MSO N N NH2 0.000 0.000 0.000 0.000
MSO HN1 H H 0.000 0.759 0.547 -0.389
MSO HN2 H H 0.000 0.014 -0.238 0.985
MSO CA C CH1 0.000 -1.110 -0.443 -0.855
MSO HCA H H 0.000 -1.106 -1.540 -0.922
MSO CB C CH2 0.000 -2.435 0.025 -0.250
MSO HB2 H H 0.000 -3.260 -0.303 -0.887
MSO HB3 H H 0.000 -2.439 1.115 -0.184
MSO CG C CH2 0.000 -2.598 -0.574 1.147
MSO HG2 H H 0.000 -1.772 -0.246 1.781
MSO HG3 H H 0.000 -2.593 -1.664 1.078
MSO SE SE SE 0.000 -4.296 0.026 1.920
MSO OE O O 0.000 -3.735 1.370 2.457
MSO CE C CH3 0.000 -4.067 -0.942 3.608
MSO HE3 H H 0.000 -3.984 -1.978 3.411
MSO HE2 H H 0.000 -3.189 -0.602 4.092
MSO HE1 H H 0.000 -4.905 -0.766 4.231
MSO C C C 0.000 -0.950 0.144 -2.232
MSO O O OC -0.500 -0.385 1.251 -2.378
MSO OXT O OC -0.500 -1.381 -0.473 -3.231
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
MSO N n/a CA START
MSO HN1 N . .
MSO HN2 N . .
MSO CA N C .
MSO HCA CA . .
MSO CB CA CG .
MSO HB2 CB . .
MSO HB3 CB . .
MSO CG CB SE .
MSO HG2 CG . .
MSO HG3 CG . .
MSO SE CG CE .
MSO OE SE . .
MSO CE SE HE1 .
MSO HE3 CE . .
MSO HE2 CE . .
MSO HE1 CE . .
MSO C CA . END
MSO O C . .
MSO 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
MSO CA N single 1.450 0.020
MSO CB CA single 1.524 0.020
MSO C CA single 1.500 0.020
MSO HCA CA single 1.099 0.020
MSO CG CB single 1.524 0.020
MSO HB2 CB single 1.092 0.020
MSO HB3 CB single 1.092 0.020
MSO O C deloc 1.250 0.020
MSO OXT C deloc 1.250 0.020
MSO SE CG single 1.970 0.020
MSO HG2 CG single 1.092 0.020
MSO HG3 CG single 1.092 0.020
MSO OE SE double 1.597 0.020
MSO CE SE single 1.970 0.020
MSO HE1 CE single 1.059 0.020
MSO HE2 CE single 1.059 0.020
MSO HE3 CE single 1.059 0.020
MSO HN1 N single 1.010 0.020
MSO 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
MSO HN1 N HN2 120.000 3.000
MSO HN1 N CA 120.000 3.000
MSO HN2 N CA 120.000 3.000
MSO N CA HCA 109.470 3.000
MSO N CA CB 109.470 3.000
MSO N CA C 109.470 3.000
MSO HCA CA CB 108.340 3.000
MSO HCA CA C 108.810 3.000
MSO CB CA C 109.470 3.000
MSO CA CB HB2 109.470 3.000
MSO CA CB HB3 109.470 3.000
MSO CA CB CG 111.000 3.000
MSO HB2 CB HB3 107.900 3.000
MSO HB2 CB CG 109.470 3.000
MSO HB3 CB CG 109.470 3.000
MSO CB CG HG2 109.470 3.000
MSO CB CG HG3 109.470 3.000
MSO CB CG SE 109.500 3.000
MSO HG2 CG HG3 107.900 3.000
MSO HG2 CG SE 109.500 3.000
MSO HG3 CG SE 109.500 3.000
MSO CG SE OE 98.000 3.000
MSO CG SE CE 98.000 3.000
MSO OE SE CE 98.000 3.000
MSO SE CE HE3 109.500 3.000
MSO SE CE HE2 109.500 3.000
MSO SE CE HE1 109.500 3.000
MSO HE3 CE HE2 109.470 3.000
MSO HE3 CE HE1 109.470 3.000
MSO HE2 CE HE1 109.470 3.000
MSO CA C O 118.500 3.000
MSO CA C OXT 118.500 3.000
MSO 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
MSO var_1 HN2 N CA C 175.000 20.000 1
MSO var_2 N CA CB CG -60.033 20.000 3
MSO var_3 CA CB CG SE -179.980 20.000 3
MSO var_4 CB CG SE CE -179.944 20.000 1
MSO var_5 CG SE CE HE1 -179.960 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
MSO chir_01 CA N CB C negativ
MSO chir_02 SE CG OE CE positiv
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
MSO plan-1 N 0.020
MSO plan-1 CA 0.020
MSO plan-1 HN1 0.020
MSO plan-1 HN2 0.020
MSO plan-2 C 0.020
MSO plan-2 CA 0.020
MSO plan-2 O 0.020
MSO plan-2 OXT 0.020
# ------------------------------------------------------
|
