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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
LEI LEI '3-sulfanyl-D-valine ' peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEI
#
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
LEI N N NH2 0.000 0.000 0.000 0.000
LEI HN1 H H 0.000 0.751 -0.132 0.668
LEI HN2 H H 0.000 0.006 0.817 -0.599
LEI CA C CH1 0.000 -1.086 -0.983 -0.098
LEI HA H H 0.000 -1.167 -1.336 -1.136
LEI CB C CT 0.000 -2.405 -0.330 0.322
LEI SG S SH1 0.000 -2.834 0.980 -0.857
LEI HSG H H 0.000 -3.981 1.553 -0.497
LEI C9 C CH3 0.000 -2.252 0.272 1.721
LEI H9B H H 0.000 -3.164 0.724 2.013
LEI H9A H H 0.000 -2.001 -0.493 2.410
LEI H9 H H 0.000 -1.484 1.002 1.710
LEI C8 C CH3 0.000 -3.514 -1.384 0.339
LEI H8B H H 0.000 -4.427 -0.933 0.630
LEI H8A H H 0.000 -3.620 -1.802 -0.629
LEI H8 H H 0.000 -3.265 -2.150 1.027
LEI C C C 0.000 -0.792 -2.150 0.808
LEI O O OC -0.500 0.020 -2.021 1.751
LEI OXT O OC -0.500 -1.361 -3.249 0.619
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
LEI N n/a CA START
LEI HN1 N . .
LEI HN2 N . .
LEI CA N C .
LEI HA CA . .
LEI CB CA C8 .
LEI SG CB HSG .
LEI HSG SG . .
LEI C9 CB H9 .
LEI H9B C9 . .
LEI H9A C9 . .
LEI H9 C9 . .
LEI C8 CB H8 .
LEI H8B C8 . .
LEI H8A C8 . .
LEI H8 C8 . .
LEI C CA . END
LEI O C . .
LEI 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
LEI CA N single 1.450 0.020
LEI CB CA single 1.524 0.020
LEI HA CA single 1.099 0.020
LEI C9 CB single 1.524 0.020
LEI C8 CB single 1.524 0.020
LEI H8 C8 single 1.059 0.020
LEI H8A C8 single 1.059 0.020
LEI H8B C8 single 1.059 0.020
LEI H9 C9 single 1.059 0.020
LEI H9A C9 single 1.059 0.020
LEI H9B C9 single 1.059 0.020
LEI SG CB single 1.787 0.020
LEI HSG SG single 1.330 0.020
LEI C CA single 1.500 0.020
LEI OXT C deloc 1.250 0.020
LEI O C deloc 1.250 0.020
LEI HN1 N single 1.010 0.020
LEI 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
LEI HN1 N HN2 120.000 3.000
LEI HN1 N CA 120.000 3.000
LEI HN2 N CA 120.000 3.000
LEI N CA HA 109.470 3.000
LEI N CA CB 109.500 3.000
LEI N CA C 109.470 3.000
LEI HA CA CB 108.340 3.000
LEI HA CA C 108.810 3.000
LEI CB CA C 109.470 3.000
LEI CA CB SG 109.500 3.000
LEI CA CB C9 111.000 3.000
LEI CA CB C8 111.000 3.000
LEI SG CB C9 109.500 3.000
LEI SG CB C8 109.500 3.000
LEI C9 CB C8 111.000 3.000
LEI CB SG HSG 109.500 3.000
LEI CB C9 H9B 109.470 3.000
LEI CB C9 H9A 109.470 3.000
LEI CB C9 H9 109.470 3.000
LEI H9B C9 H9A 109.470 3.000
LEI H9B C9 H9 109.470 3.000
LEI H9A C9 H9 109.470 3.000
LEI CB C8 H8B 109.470 3.000
LEI CB C8 H8A 109.470 3.000
LEI CB C8 H8 109.470 3.000
LEI H8B C8 H8A 109.470 3.000
LEI H8B C8 H8 109.470 3.000
LEI H8A C8 H8 109.470 3.000
LEI CA C O 118.500 3.000
LEI CA C OXT 118.500 3.000
LEI 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
LEI var_1 HN2 N CA C 175.000 20.000 1
LEI var_2 N CA CB C8 -175.048 20.000 1
LEI var_3 CA CB SG HSG -179.977 20.000 1
LEI var_4 CA CB C9 H9 59.992 20.000 1
LEI var_5 CA CB C8 H8 60.008 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
LEI chir_01 CA N CB C positiv
LEI chir_02 CB CA C8 C9 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
LEI plan-1 N 0.020
LEI plan-1 CA 0.020
LEI plan-1 HN1 0.020
LEI plan-1 HN2 0.020
LEI plan-2 C 0.020
LEI plan-2 CA 0.020
LEI plan-2 O 0.020
LEI plan-2 OXT 0.020
# ------------------------------------------------------
|
