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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
SET SET 'AMINOSERINE ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SET
#
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
SET O O O 0.000 0.000 0.000 0.000
SET C C C 0.000 -1.107 0.445 0.216
SET NT N NH2 0.000 -1.468 0.770 1.473
SET HNT2 H H 0.000 -2.391 1.142 1.659
SET HNT1 H H 0.000 -0.818 0.644 2.239
SET CA C CH1 0.000 -2.078 0.633 -0.919
SET HA H H 0.000 -2.747 1.475 -0.693
SET N N NH2 0.000 -1.337 0.916 -2.156
SET H2 H H 0.000 -0.333 1.051 -2.130
SET H H H 0.000 -1.824 0.978 -3.042
SET CB C CH2 0.000 -2.905 -0.640 -1.102
SET HB2 H H 0.000 -3.455 -0.850 -0.182
SET HB3 H H 0.000 -2.239 -1.476 -1.325
SET OG O OH1 0.000 -3.826 -0.461 -2.179
SET HG H H 0.000 -4.348 -1.266 -2.293
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
SET O n/a C START
SET C O CA .
SET NT C HNT1 .
SET HNT2 NT . .
SET HNT1 NT . .
SET CA C CB .
SET HA CA . .
SET N CA H .
SET H2 N . .
SET H N . .
SET CB CA OG .
SET HB2 CB . .
SET HB3 CB . .
SET OG CB HG .
SET HG OG . 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
SET N CA single 1.450 0.020
SET H N single 1.010 0.020
SET H2 N single 1.010 0.020
SET CB CA single 1.524 0.020
SET CA C single 1.500 0.020
SET HA CA single 1.099 0.020
SET OG CB single 1.432 0.020
SET HB2 CB single 1.092 0.020
SET HB3 CB single 1.092 0.020
SET HG OG single 0.967 0.020
SET NT C single 1.332 0.020
SET HNT1 NT single 1.010 0.020
SET HNT2 NT single 1.010 0.020
SET C O double 1.220 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
SET O C NT 123.000 3.000
SET O C CA 120.500 3.000
SET NT C CA 120.000 3.000
SET C NT HNT2 120.000 3.000
SET C NT HNT1 120.000 3.000
SET HNT2 NT HNT1 120.000 3.000
SET C CA HA 108.810 3.000
SET C CA N 109.470 3.000
SET C CA CB 109.470 3.000
SET HA CA N 109.470 3.000
SET HA CA CB 108.340 3.000
SET N CA CB 109.470 3.000
SET CA N H2 120.000 3.000
SET CA N H 120.000 3.000
SET H2 N H 120.000 3.000
SET CA CB HB2 109.470 3.000
SET CA CB HB3 109.470 3.000
SET CA CB OG 109.470 3.000
SET HB2 CB HB3 107.900 3.000
SET HB2 CB OG 109.470 3.000
SET HB3 CB OG 109.470 3.000
SET CB OG HG 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
SET CONST_1 O C NT HNT1 0.000 0.000 0
SET var_1 O C CA CB 89.966 20.000 3
SET var_2 C CA N H 173.771 20.000 1
SET var_3 C CA CB OG -179.965 20.000 3
SET var_4 CA CB OG HG -179.967 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
SET chir_01 CA N CB C 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
SET plan-1 N 0.020
SET plan-1 CA 0.020
SET plan-1 H 0.020
SET plan-1 H2 0.020
SET plan-2 NT 0.020
SET plan-2 C 0.020
SET plan-2 HNT1 0.020
SET plan-2 HNT2 0.020
SET plan-3 C 0.020
SET plan-3 CA 0.020
SET plan-3 NT 0.020
SET plan-3 O 0.020
SET plan-3 HNT2 0.020
SET plan-3 HNT1 0.020
# ------------------------------------------------------
|
