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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
SEE SEE 'trihydroxy(L-serinato-kappaO~3~)bora' peptide 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEE
#
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
SEE N N NH2 0.000 0.000 0.000 0.000
SEE HN1 H H 0.000 0.858 -0.122 -0.524
SEE HN2 H H 0.000 -0.236 0.918 0.360
SEE CA C CH1 0.000 -0.894 -1.142 0.237
SEE HA H H 0.000 -0.932 -1.360 1.313
SEE CB C CH2 0.000 -2.299 -0.801 -0.264
SEE HB2 H H 0.000 -2.940 -1.680 -0.170
SEE HB3 H H 0.000 -2.248 -0.500 -1.312
SEE OG O O2 0.000 -2.837 0.269 0.516
SEE B B B -1.000 -4.097 0.648 0.144
SEE O3B O OH1 0.000 -4.082 1.066 -1.157
SEE H8 H H 0.000 -4.899 1.354 -1.526
SEE O2B O OH1 0.000 -4.519 1.671 0.946
SEE H7 H H 0.000 -4.006 2.461 0.942
SEE O1B O OH1 0.000 -4.949 -0.412 0.273
SEE H6 H H 0.000 -4.759 -1.182 -0.235
SEE C C C 0.000 -0.375 -2.348 -0.503
SEE O O OC -0.500 0.421 -2.202 -1.457
SEE OXT O OC -0.500 -0.740 -3.495 -0.163
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
SEE N n/a CA START
SEE HN1 N . .
SEE HN2 N . .
SEE CA N C .
SEE HA CA . .
SEE CB CA OG .
SEE HB2 CB . .
SEE HB3 CB . .
SEE OG CB B .
SEE B OG O1B .
SEE O3B B H8 .
SEE H8 O3B . .
SEE O2B B H7 .
SEE H7 O2B . .
SEE O1B B H6 .
SEE H6 O1B . .
SEE C CA . END
SEE O C . .
SEE 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
SEE CA N single 1.450 0.020
SEE CB CA single 1.524 0.020
SEE C CA single 1.500 0.020
SEE HA CA single 1.099 0.020
SEE OG CB single 1.426 0.020
SEE HB2 CB single 1.092 0.020
SEE HB3 CB single 1.092 0.020
SEE B OG single 1.434 0.020
SEE O1B B single 1.535 0.020
SEE O2B B single 1.535 0.020
SEE O3B B single 1.535 0.020
SEE O C deloc 1.250 0.020
SEE OXT C deloc 1.250 0.020
SEE H6 O1B single 0.967 0.020
SEE H7 O2B single 0.967 0.020
SEE H8 O3B single 0.967 0.020
SEE HN1 N single 1.010 0.020
SEE 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
SEE HN1 N HN2 120.000 3.000
SEE HN1 N CA 120.000 3.000
SEE HN2 N CA 120.000 3.000
SEE N CA HA 109.470 3.000
SEE N CA CB 109.470 3.000
SEE N CA C 109.470 3.000
SEE HA CA CB 108.340 3.000
SEE HA CA C 108.810 3.000
SEE CB CA C 109.470 3.000
SEE CA CB HB2 109.470 3.000
SEE CA CB HB3 109.470 3.000
SEE CA CB OG 109.470 3.000
SEE HB2 CB HB3 107.900 3.000
SEE HB2 CB OG 109.470 3.000
SEE HB3 CB OG 109.470 3.000
SEE CB OG B 120.000 3.000
SEE OG B O3B 120.000 3.000
SEE OG B O2B 120.000 3.000
SEE OG B O1B 120.000 3.000
SEE O3B B O2B 120.000 3.000
SEE O3B B O1B 120.000 3.000
SEE O2B B O1B 120.000 3.000
SEE B O3B H8 120.000 3.000
SEE B O2B H7 120.000 3.000
SEE B O1B H6 120.000 3.000
SEE CA C O 118.500 3.000
SEE CA C OXT 118.500 3.000
SEE 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
SEE var_1 HN2 N CA C 175.000 20.000 1
SEE var_2 N CA CB OG -64.953 20.000 3
SEE var_3 CA CB OG B -179.984 20.000 1
SEE var_4 CB OG B O1B 60.001 20.000 1
SEE var_5 OG B O3B H8 -179.956 20.000 1
SEE var_6 OG B O2B H7 59.963 20.000 1
SEE var_7 OG B O1B H6 -60.032 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
SEE chir_01 CA N CB C negativ
SEE chir_02 B OG O1B O2B 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
SEE plan-1 N 0.020
SEE plan-1 CA 0.020
SEE plan-1 HN1 0.020
SEE plan-1 HN2 0.020
SEE plan-2 C 0.020
SEE plan-2 CA 0.020
SEE plan-2 O 0.020
SEE plan-2 OXT 0.020
# ------------------------------------------------------
|
