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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
LHC LHC '(2S)-2-amino-4-(4-amino-2-oxopyrimid' peptide 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LHC
#
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
LHC N N NH2 0.000 0.000 0.000 0.000
LHC HN1 H H 0.000 0.749 -0.084 0.677
LHC HN2 H H 0.000 0.051 -0.525 -0.865
LHC CA C CH1 0.000 -1.149 0.874 0.270
LHC HA H H 0.000 -1.161 1.698 -0.456
LHC CB C CH2 0.000 -2.443 0.068 0.149
LHC HB H H 0.000 -3.290 0.695 0.437
LHC HBA H H 0.000 -2.394 -0.800 0.809
LHC CG C CH2 0.000 -2.620 -0.397 -1.298
LHC HG H H 0.000 -1.772 -1.022 -1.585
LHC HGA H H 0.000 -2.668 0.473 -1.956
LHC N1 N NR6 0.000 -3.860 -1.169 -1.415
LHC C2 C CR6 0.000 -5.014 -0.541 -1.711
LHC O2 O O 0.000 -5.013 0.667 -1.879
LHC N3 N NRD6 0.000 -6.154 -1.219 -1.828
LHC C4 C CR6 0.000 -6.184 -2.532 -1.644
LHC N4 N NH2 0.000 -7.368 -3.222 -1.762
LHC HN42 H H 0.000 -8.227 -2.732 -1.989
LHC HN41 H H 0.000 -7.394 -4.225 -1.621
LHC C5 C CR16 0.000 -4.993 -3.219 -1.327
LHC H5 H H 0.000 -5.001 -4.291 -1.174
LHC C6 C CR16 0.000 -3.841 -2.517 -1.217
LHC H6 H H 0.000 -2.914 -3.021 -0.975
LHC C C C 0.000 -1.036 1.435 1.665
LHC O O OC -0.500 -0.307 0.869 2.509
LHC OXT O OC -0.500 -1.671 2.467 1.977
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
LHC N n/a CA START
LHC HN1 N . .
LHC HN2 N . .
LHC CA N C .
LHC HA CA . .
LHC CB CA CG .
LHC HB CB . .
LHC HBA CB . .
LHC CG CB N1 .
LHC HG CG . .
LHC HGA CG . .
LHC N1 CG C2 .
LHC C2 N1 N3 .
LHC O2 C2 . .
LHC N3 C2 C4 .
LHC C4 N3 C5 .
LHC N4 C4 HN41 .
LHC HN42 N4 . .
LHC HN41 N4 . .
LHC C5 C4 C6 .
LHC H5 C5 . .
LHC C6 C5 H6 .
LHC H6 C6 . .
LHC C CA . END
LHC O C . .
LHC OXT C . .
LHC N1 C6 . ADD
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
LHC CA N single 1.450 0.020
LHC C CA single 1.500 0.020
LHC HA CA single 1.099 0.020
LHC CB CA single 1.524 0.020
LHC HBA CB single 1.092 0.020
LHC HB CB single 1.092 0.020
LHC CG CB single 1.524 0.020
LHC HG CG single 1.092 0.020
LHC HGA CG single 1.092 0.020
LHC N1 CG single 1.465 0.020
LHC C2 N1 single 1.410 0.020
LHC N1 C6 single 1.337 0.020
LHC H6 C6 single 1.083 0.020
LHC C6 C5 double 1.390 0.020
LHC C5 C4 single 1.390 0.020
LHC H5 C5 single 1.083 0.020
LHC C4 N3 double 1.350 0.020
LHC N4 C4 single 1.355 0.020
LHC N3 C2 single 1.350 0.020
LHC O2 C2 double 1.250 0.020
LHC O C deloc 1.250 0.020
LHC OXT C deloc 1.250 0.020
LHC HN1 N single 1.010 0.020
LHC HN2 N single 1.010 0.020
LHC HN41 N4 single 1.010 0.020
LHC HN42 N4 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
LHC HN1 N HN2 120.000 3.000
LHC HN1 N CA 120.000 3.000
LHC HN2 N CA 120.000 3.000
LHC N CA HA 109.470 3.000
LHC N CA CB 109.470 3.000
LHC N CA C 109.470 3.000
LHC HA CA CB 108.340 3.000
LHC HA CA C 108.810 3.000
LHC CB CA C 109.470 3.000
LHC CA CB HB 109.470 3.000
LHC CA CB HBA 109.470 3.000
LHC CA CB CG 111.000 3.000
LHC HB CB HBA 107.900 3.000
LHC HB CB CG 109.470 3.000
LHC HBA CB CG 109.470 3.000
LHC CB CG HG 109.470 3.000
LHC CB CG HGA 109.470 3.000
LHC CB CG N1 109.470 3.000
LHC HG CG HGA 107.900 3.000
LHC HG CG N1 109.470 3.000
LHC HGA CG N1 109.470 3.000
LHC CG N1 C2 120.000 3.000
LHC CG N1 C6 120.000 3.000
LHC C2 N1 C6 120.000 3.000
LHC N1 C2 O2 120.000 3.000
LHC N1 C2 N3 120.000 3.000
LHC O2 C2 N3 120.000 3.000
LHC C2 N3 C4 120.000 3.000
LHC N3 C4 N4 120.000 3.000
LHC N3 C4 C5 120.000 3.000
LHC N4 C4 C5 120.000 3.000
LHC C4 N4 HN42 120.000 3.000
LHC C4 N4 HN41 120.000 3.000
LHC HN42 N4 HN41 120.000 3.000
LHC C4 C5 H5 120.000 3.000
LHC C4 C5 C6 120.000 3.000
LHC H5 C5 C6 120.000 3.000
LHC C5 C6 H6 120.000 3.000
LHC C5 C6 N1 120.000 3.000
LHC H6 C6 N1 120.000 3.000
LHC CA C O 118.500 3.000
LHC CA C OXT 118.500 3.000
LHC 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
LHC var_1 HN2 N CA C 175.000 20.000 1
LHC var_2 N CA CB CG -64.980 20.000 3
LHC var_3 CA CB CG N1 179.992 20.000 3
LHC var_4 CB CG N1 C2 89.965 20.000 1
LHC CONST_1 CG N1 C6 C5 180.000 0.000 0
LHC CONST_2 CG N1 C2 N3 180.000 0.000 0
LHC CONST_3 N1 C2 N3 C4 0.000 0.000 0
LHC CONST_4 C2 N3 C4 C5 0.000 0.000 0
LHC CONST_5 N3 C4 N4 HN41 180.000 0.000 0
LHC CONST_6 N3 C4 C5 C6 0.000 0.000 0
LHC CONST_7 C4 C5 C6 N1 0.000 0.000 0
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
LHC 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
LHC plan-1 N 0.020
LHC plan-1 CA 0.020
LHC plan-1 HN1 0.020
LHC plan-1 HN2 0.020
LHC plan-2 N1 0.020
LHC plan-2 CG 0.020
LHC plan-2 C6 0.020
LHC plan-2 C2 0.020
LHC plan-2 C5 0.020
LHC plan-2 C4 0.020
LHC plan-2 N3 0.020
LHC plan-2 H6 0.020
LHC plan-2 H5 0.020
LHC plan-2 N4 0.020
LHC plan-2 O2 0.020
LHC plan-2 HN42 0.020
LHC plan-2 HN41 0.020
LHC plan-3 N4 0.020
LHC plan-3 C4 0.020
LHC plan-3 HN41 0.020
LHC plan-3 HN42 0.020
LHC plan-4 C 0.020
LHC plan-4 CA 0.020
LHC plan-4 O 0.020
LHC plan-4 OXT 0.020
# ------------------------------------------------------
|
