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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
LSO LSO '"(Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-' peptide 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSO
#
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
LSO N N NH2 0.000 0.000 0.000 0.000
LSO HN1 H H 0.000 0.909 -0.398 -0.198
LSO HN2 H H 0.000 -0.771 -0.175 -0.633
LSO CA C CH1 0.000 -0.199 0.823 1.192
LSO HA H H 0.000 -0.387 1.856 0.870
LSO CB C CH2 0.000 -1.409 0.346 2.010
LSO HBC1 H H 0.000 -1.464 0.984 2.894
LSO HBC2 H H 0.000 -1.199 -0.681 2.317
LSO CG C CH2 0.000 -2.746 0.394 1.257
LSO HGC1 H H 0.000 -2.686 -0.274 0.396
LSO HGC2 H H 0.000 -2.917 1.416 0.913
LSO CD C CH2 0.000 -3.903 -0.041 2.164
LSO HDC1 H H 0.000 -3.922 0.626 3.028
LSO HDC2 H H 0.000 -3.703 -1.062 2.497
LSO CE C CH2 0.000 -5.251 0.007 1.452
LSO HEC1 H H 0.000 -6.030 -0.339 2.135
LSO HEC2 H H 0.000 -5.219 -0.645 0.577
LSO NZ N N 0.000 -5.540 1.368 1.034
LSO C4 C C 0.000 -6.660 1.631 0.449
LSO C3 C CH2 0.000 -7.754 0.619 0.143
LSO H3C1 H H 0.000 -7.301 -0.370 0.055
LSO H3C2 H H 0.000 -8.225 0.889 -0.804
LSO C2 C CH2 0.000 -8.807 0.601 1.251
LSO H2C1 H H 0.000 -9.197 1.617 1.347
LSO H2C2 H H 0.000 -8.303 0.317 2.176
LSO C1 C C 0.000 -9.950 -0.356 0.982
LSO O1 O OC -0.500 -10.065 -1.096 -0.020
LSO O2 O OC -0.500 -10.797 -0.320 1.902
LSO C5 C CH2 0.000 -6.899 3.063 0.031
LSO H5C1 H H 0.000 -6.360 3.727 0.709
LSO H5C2 H H 0.000 -7.968 3.276 0.087
LSO S6 S ST 0.000 -6.333 3.318 -1.618
LSO O6 O OS 0.000 -7.163 2.531 -2.514
LSO O5 O OS 0.000 -4.886 3.169 -1.633
LSO C7 C CH2 0.000 -6.697 5.033 -1.920
LSO H7C1 H H 0.000 -6.165 5.625 -1.172
LSO H7C2 H H 0.000 -7.773 5.173 -1.795
LSO C8 C C 0.000 -6.286 5.480 -3.304
LSO O7 O O 0.000 -5.745 4.723 -4.108
LSO C9 C CH2 0.000 -6.587 6.937 -3.632
LSO H9C1 H H 0.000 -6.125 7.546 -2.853
LSO H9C2 H H 0.000 -7.672 7.060 -3.594
LSO C10 C CH2 0.000 -6.073 7.378 -4.997
LSO H101 H H 0.000 -6.576 6.787 -5.765
LSO H102 H H 0.000 -4.998 7.191 -5.040
LSO C11 C C 0.000 -6.340 8.845 -5.234
LSO O3 O OC -0.500 -6.927 9.589 -4.419
LSO O4 O OC -0.500 -5.923 9.236 -6.347
LSO C C C 0.000 1.082 0.804 2.001
LSO O O OC -0.500 2.111 0.141 1.743
LSO OXT O OC -0.500 0.989 1.570 2.986
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
LSO N n/a CA START
LSO HN1 N . .
LSO HN2 N . .
LSO CA N C .
LSO HA CA . .
LSO CB CA CG .
LSO HBC1 CB . .
LSO HBC2 CB . .
LSO CG CB CD .
LSO HGC1 CG . .
LSO HGC2 CG . .
LSO CD CG CE .
LSO HDC1 CD . .
LSO HDC2 CD . .
LSO CE CD NZ .
LSO HEC1 CE . .
LSO HEC2 CE . .
LSO NZ CE C4 .
LSO C4 NZ C5 .
LSO C3 C4 C2 .
LSO H3C1 C3 . .
LSO H3C2 C3 . .
LSO C2 C3 C1 .
LSO H2C1 C2 . .
LSO H2C2 C2 . .
LSO C1 C2 O2 .
LSO O1 C1 . .
LSO O2 C1 . .
LSO C5 C4 S6 .
LSO H5C1 C5 . .
LSO H5C2 C5 . .
LSO S6 C5 C7 .
LSO O6 S6 . .
LSO O5 S6 . .
LSO C7 S6 C8 .
LSO H7C1 C7 . .
LSO H7C2 C7 . .
LSO C8 C7 C9 .
LSO O7 C8 . .
LSO C9 C8 C10 .
LSO H9C1 C9 . .
LSO H9C2 C9 . .
LSO C10 C9 C11 .
LSO H101 C10 . .
LSO H102 C10 . .
LSO C11 C10 O4 .
LSO O3 C11 . .
LSO O4 C11 . .
LSO C CA . END
LSO O C . .
LSO 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
LSO O C deloc 1.250 0.020
LSO C CA single 1.500 0.020
LSO OXT C deloc 1.250 0.020
LSO CA N single 1.450 0.020
LSO CB CA single 1.524 0.020
LSO HA CA single 1.099 0.020
LSO CG CB single 1.524 0.020
LSO HBC1 CB single 1.092 0.020
LSO HBC2 CB single 1.092 0.020
LSO CD CG single 1.524 0.020
LSO HGC1 CG single 1.092 0.020
LSO HGC2 CG single 1.092 0.020
LSO CE CD single 1.524 0.020
LSO HDC1 CD single 1.092 0.020
LSO HDC2 CD single 1.092 0.020
LSO NZ CE single 1.455 0.020
LSO HEC1 CE single 1.092 0.020
LSO HEC2 CE single 1.092 0.020
LSO C4 NZ double 1.260 0.020
LSO C3 C4 single 1.510 0.020
LSO C5 C4 single 1.510 0.020
LSO C2 C3 single 1.524 0.020
LSO H3C1 C3 single 1.092 0.020
LSO H3C2 C3 single 1.092 0.020
LSO C1 C2 single 1.510 0.020
LSO H2C1 C2 single 1.092 0.020
LSO H2C2 C2 single 1.092 0.020
LSO O2 C1 deloc 1.250 0.020
LSO O1 C1 deloc 1.250 0.020
LSO S6 C5 single 1.662 0.020
LSO H5C1 C5 single 1.092 0.020
LSO H5C2 C5 single 1.092 0.020
LSO O6 S6 double 1.436 0.020
LSO O5 S6 double 1.436 0.020
LSO C7 S6 single 1.662 0.020
LSO C8 C7 single 1.510 0.020
LSO H7C1 C7 single 1.092 0.020
LSO H7C2 C7 single 1.092 0.020
LSO O7 C8 double 1.220 0.020
LSO C9 C8 single 1.510 0.020
LSO C10 C9 single 1.524 0.020
LSO H9C1 C9 single 1.092 0.020
LSO H9C2 C9 single 1.092 0.020
LSO C11 C10 single 1.510 0.020
LSO H101 C10 single 1.092 0.020
LSO H102 C10 single 1.092 0.020
LSO O3 C11 deloc 1.250 0.020
LSO O4 C11 deloc 1.250 0.020
LSO HN1 N single 1.010 0.020
LSO 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
LSO HN1 N HN2 120.000 3.000
LSO HN1 N CA 120.000 3.000
LSO HN2 N CA 120.000 3.000
LSO N CA HA 109.470 3.000
LSO N CA CB 109.470 3.000
LSO N CA C 109.470 3.000
LSO HA CA CB 108.340 3.000
LSO HA CA C 108.810 3.000
LSO CB CA C 109.470 3.000
LSO CA CB HBC1 109.470 3.000
LSO CA CB HBC2 109.470 3.000
LSO CA CB CG 111.000 3.000
LSO HBC1 CB HBC2 107.900 3.000
LSO HBC1 CB CG 109.470 3.000
LSO HBC2 CB CG 109.470 3.000
LSO CB CG HGC1 109.470 3.000
LSO CB CG HGC2 109.470 3.000
LSO CB CG CD 111.000 3.000
LSO HGC1 CG HGC2 107.900 3.000
LSO HGC1 CG CD 109.470 3.000
LSO HGC2 CG CD 109.470 3.000
LSO CG CD HDC1 109.470 3.000
LSO CG CD HDC2 109.470 3.000
LSO CG CD CE 111.000 3.000
LSO HDC1 CD HDC2 107.900 3.000
LSO HDC1 CD CE 109.470 3.000
LSO HDC2 CD CE 109.470 3.000
LSO CD CE HEC1 109.470 3.000
LSO CD CE HEC2 109.470 3.000
LSO CD CE NZ 105.000 3.000
LSO HEC1 CE HEC2 107.900 3.000
LSO HEC1 CE NZ 109.470 3.000
LSO HEC2 CE NZ 109.470 3.000
LSO CE NZ C4 127.000 3.000
LSO NZ C4 C3 116.500 3.000
LSO NZ C4 C5 116.500 3.000
LSO C3 C4 C5 120.000 3.000
LSO C4 C3 H3C1 109.470 3.000
LSO C4 C3 H3C2 109.470 3.000
LSO C4 C3 C2 109.470 3.000
LSO H3C1 C3 H3C2 107.900 3.000
LSO H3C1 C3 C2 109.470 3.000
LSO H3C2 C3 C2 109.470 3.000
LSO C3 C2 H2C1 109.470 3.000
LSO C3 C2 H2C2 109.470 3.000
LSO C3 C2 C1 109.470 3.000
LSO H2C1 C2 H2C2 107.900 3.000
LSO H2C1 C2 C1 109.470 3.000
LSO H2C2 C2 C1 109.470 3.000
LSO C2 C1 O1 118.500 3.000
LSO C2 C1 O2 118.500 3.000
LSO O1 C1 O2 123.000 3.000
LSO C4 C5 H5C1 109.470 3.000
LSO C4 C5 H5C2 109.470 3.000
LSO C4 C5 S6 109.500 3.000
LSO H5C1 C5 H5C2 107.900 3.000
LSO H5C1 C5 S6 109.500 3.000
LSO H5C2 C5 S6 109.500 3.000
LSO C5 S6 O6 109.500 3.000
LSO C5 S6 O5 109.500 3.000
LSO C5 S6 C7 109.500 3.000
LSO O6 S6 O5 109.500 3.000
LSO O6 S6 C7 109.500 3.000
LSO O5 S6 C7 109.500 3.000
LSO S6 C7 H7C1 109.500 3.000
LSO S6 C7 H7C2 109.500 3.000
LSO S6 C7 C8 109.500 3.000
LSO H7C1 C7 H7C2 107.900 3.000
LSO H7C1 C7 C8 109.470 3.000
LSO H7C2 C7 C8 109.470 3.000
LSO C7 C8 O7 120.500 3.000
LSO C7 C8 C9 120.000 3.000
LSO O7 C8 C9 120.500 3.000
LSO C8 C9 H9C1 109.470 3.000
LSO C8 C9 H9C2 109.470 3.000
LSO C8 C9 C10 109.470 3.000
LSO H9C1 C9 H9C2 107.900 3.000
LSO H9C1 C9 C10 109.470 3.000
LSO H9C2 C9 C10 109.470 3.000
LSO C9 C10 H101 109.470 3.000
LSO C9 C10 H102 109.470 3.000
LSO C9 C10 C11 109.470 3.000
LSO H101 C10 H102 107.900 3.000
LSO H101 C10 C11 109.470 3.000
LSO H102 C10 C11 109.470 3.000
LSO C10 C11 O3 118.500 3.000
LSO C10 C11 O4 118.500 3.000
LSO O3 C11 O4 123.000 3.000
LSO CA C O 118.500 3.000
LSO CA C OXT 118.500 3.000
LSO 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
LSO var_1 HN2 N CA C 175.000 20.000 1
LSO var_2 N CA CB CG -60.564 20.000 3
LSO var_3 CA CB CG CD -177.608 20.000 3
LSO var_4 CB CG CD CE 179.423 20.000 3
LSO var_5 CG CD CE NZ -61.400 20.000 3
LSO var_6 CD CE NZ C4 -177.779 20.000 1
LSO CONST_1 CE NZ C4 C5 180.000 0.000 0
LSO var_7 NZ C4 C3 C2 94.515 20.000 3
LSO var_8 C4 C3 C2 C1 178.101 20.000 3
LSO var_9 C3 C2 C1 O2 -178.846 20.000 3
LSO var_10 NZ C4 C5 S6 91.154 20.000 3
LSO var_11 C4 C5 S6 C7 179.989 20.000 1
LSO var_12 C5 S6 C7 C8 179.975 20.000 1
LSO var_13 S6 C7 C8 C9 179.262 20.000 3
LSO var_14 C7 C8 C9 C10 175.965 20.000 3
LSO var_15 C8 C9 C10 C11 -177.119 20.000 3
LSO var_16 C9 C10 C11 O4 179.748 20.000 3
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
LSO chir_01 CA C N CB negativ
LSO chir_02 S6 C5 O6 O5 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
LSO plan-1 C 0.020
LSO plan-1 O 0.020
LSO plan-1 CA 0.020
LSO plan-1 OXT 0.020
LSO plan-2 N 0.020
LSO plan-2 CA 0.020
LSO plan-2 HN1 0.020
LSO plan-2 HN2 0.020
LSO plan-3 NZ 0.020
LSO plan-3 CE 0.020
LSO plan-3 C4 0.020
LSO plan-3 C3 0.020
LSO plan-3 C5 0.020
LSO plan-4 C1 0.020
LSO plan-4 C2 0.020
LSO plan-4 O2 0.020
LSO plan-4 O1 0.020
LSO plan-5 C8 0.020
LSO plan-5 C7 0.020
LSO plan-5 O7 0.020
LSO plan-5 C9 0.020
LSO plan-6 C11 0.020
LSO plan-6 C10 0.020
LSO plan-6 O3 0.020
LSO plan-6 O4 0.020
# ------------------------------------------------------
|
