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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
LBY LBY 'N~6~-(TERT-BUTOXYCARBONYL)-L-LYSINE ' peptide 38 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LBY
#
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
LBY N N NH2 0.000 0.000 0.000 0.000
LBY HN1 H H 0.000 0.827 0.030 0.585
LBY HN2 H H 0.000 -0.501 0.859 -0.197
LBY CA C CH1 0.000 -0.468 -1.275 -0.558
LBY HA H H 0.000 -0.553 -1.188 -1.650
LBY CB C CH2 0.000 -1.836 -1.621 0.034
LBY HB3 H H 0.000 -1.771 -1.621 1.124
LBY HB2 H H 0.000 -2.142 -2.610 -0.312
LBY CG C CH2 0.000 -2.864 -0.581 -0.417
LBY HG3 H H 0.000 -2.927 -0.581 -1.507
LBY HG2 H H 0.000 -2.555 0.408 -0.072
LBY CD C CH2 0.000 -4.232 -0.925 0.175
LBY HD3 H H 0.000 -4.166 -0.926 1.265
LBY HD2 H H 0.000 -4.538 -1.915 -0.170
LBY CE C CH2 0.000 -5.259 0.115 -0.276
LBY HE3 H H 0.000 -5.322 0.114 -1.366
LBY HE2 H H 0.000 -4.950 1.103 0.070
LBY NZ N NH1 0.000 -6.569 -0.215 0.291
LBY HNZ H H 0.000 -6.674 -1.029 0.879
LBY CZ C C 0.000 -7.634 0.568 0.028
LBY O1 O O 0.000 -7.508 1.547 -0.680
LBY O2 O O2 0.000 -8.838 0.264 0.548
LBY CT C CT 0.000 -9.985 1.108 0.264
LBY C3 C CH3 0.000 -11.219 0.545 0.972
LBY H33 H H 0.000 -11.049 0.522 2.018
LBY H32 H H 0.000 -12.057 1.159 0.766
LBY H31 H H 0.000 -11.410 -0.438 0.625
LBY C2 C CH3 0.000 -9.712 2.526 0.767
LBY H23 H H 0.000 -9.540 2.505 1.812
LBY H22 H H 0.000 -8.858 2.917 0.277
LBY H21 H H 0.000 -10.549 3.142 0.561
LBY C1 C CH3 0.000 -10.234 1.140 -1.244
LBY H13 H H 0.000 -10.423 0.157 -1.593
LBY H12 H H 0.000 -11.071 1.754 -1.453
LBY H11 H H 0.000 -9.380 1.529 -1.736
LBY C C C 0.000 0.516 -2.365 -0.217
LBY OXT O OC -0.500 0.531 -3.425 -0.880
LBY O O OC -0.500 1.318 -2.209 0.731
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
LBY N n/a CA START
LBY HN1 N . .
LBY HN2 N . .
LBY CA N C .
LBY HA CA . .
LBY CB CA CG .
LBY HB3 CB . .
LBY HB2 CB . .
LBY CG CB CD .
LBY HG3 CG . .
LBY HG2 CG . .
LBY CD CG CE .
LBY HD3 CD . .
LBY HD2 CD . .
LBY CE CD NZ .
LBY HE3 CE . .
LBY HE2 CE . .
LBY NZ CE CZ .
LBY HNZ NZ . .
LBY CZ NZ O2 .
LBY O1 CZ . .
LBY O2 CZ CT .
LBY CT O2 C1 .
LBY C3 CT H31 .
LBY H33 C3 . .
LBY H32 C3 . .
LBY H31 C3 . .
LBY C2 CT H21 .
LBY H23 C2 . .
LBY H22 C2 . .
LBY H21 C2 . .
LBY C1 CT H11 .
LBY H13 C1 . .
LBY H12 C1 . .
LBY H11 C1 . .
LBY C CA . END
LBY OXT C . .
LBY O 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
LBY C1 CT single 1.524 0.020
LBY H11 C1 single 1.059 0.020
LBY H12 C1 single 1.059 0.020
LBY H13 C1 single 1.059 0.020
LBY C2 CT single 1.524 0.020
LBY C3 CT single 1.524 0.020
LBY CT O2 single 1.426 0.020
LBY H21 C2 single 1.059 0.020
LBY H22 C2 single 1.059 0.020
LBY H23 C2 single 1.059 0.020
LBY H31 C3 single 1.059 0.020
LBY H32 C3 single 1.059 0.020
LBY H33 C3 single 1.059 0.020
LBY O2 CZ single 1.454 0.020
LBY O1 CZ double 1.220 0.020
LBY CZ NZ single 1.330 0.020
LBY NZ CE single 1.450 0.020
LBY CE CD single 1.524 0.020
LBY HE3 CE single 1.092 0.020
LBY HE2 CE single 1.092 0.020
LBY CD CG single 1.524 0.020
LBY HD3 CD single 1.092 0.020
LBY HD2 CD single 1.092 0.020
LBY CG CB single 1.524 0.020
LBY HG3 CG single 1.092 0.020
LBY HG2 CG single 1.092 0.020
LBY CB CA single 1.524 0.020
LBY HB3 CB single 1.092 0.020
LBY HB2 CB single 1.092 0.020
LBY C CA single 1.500 0.020
LBY CA N single 1.450 0.020
LBY HA CA single 1.099 0.020
LBY OXT C deloc 1.250 0.020
LBY O C deloc 1.250 0.020
LBY HNZ NZ single 1.010 0.020
LBY HN1 N single 1.010 0.020
LBY 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
LBY HN1 N HN2 120.000 3.000
LBY HN1 N CA 120.000 3.000
LBY HN2 N CA 120.000 3.000
LBY N CA HA 109.470 3.000
LBY N CA CB 109.470 3.000
LBY N CA C 109.470 3.000
LBY HA CA CB 108.340 3.000
LBY HA CA C 108.810 3.000
LBY CB CA C 109.470 3.000
LBY CA CB HB3 109.470 3.000
LBY CA CB HB2 109.470 3.000
LBY CA CB CG 111.000 3.000
LBY HB3 CB HB2 107.900 3.000
LBY HB3 CB CG 109.470 3.000
LBY HB2 CB CG 109.470 3.000
LBY CB CG HG3 109.470 3.000
LBY CB CG HG2 109.470 3.000
LBY CB CG CD 111.000 3.000
LBY HG3 CG HG2 107.900 3.000
LBY HG3 CG CD 109.470 3.000
LBY HG2 CG CD 109.470 3.000
LBY CG CD HD3 109.470 3.000
LBY CG CD HD2 109.470 3.000
LBY CG CD CE 111.000 3.000
LBY HD3 CD HD2 107.900 3.000
LBY HD3 CD CE 109.470 3.000
LBY HD2 CD CE 109.470 3.000
LBY CD CE HE3 109.470 3.000
LBY CD CE HE2 109.470 3.000
LBY CD CE NZ 112.000 3.000
LBY HE3 CE HE2 107.900 3.000
LBY HE3 CE NZ 109.470 3.000
LBY HE2 CE NZ 109.470 3.000
LBY CE NZ HNZ 118.500 3.000
LBY CE NZ CZ 121.500 3.000
LBY HNZ NZ CZ 120.000 3.000
LBY NZ CZ O1 123.000 3.000
LBY NZ CZ O2 118.000 3.000
LBY O1 CZ O2 119.000 3.000
LBY CZ O2 CT 120.000 3.000
LBY O2 CT C3 109.470 3.000
LBY O2 CT C2 109.470 3.000
LBY O2 CT C1 109.470 3.000
LBY C3 CT C2 111.000 3.000
LBY C3 CT C1 111.000 3.000
LBY C2 CT C1 111.000 3.000
LBY CT C3 H33 109.470 3.000
LBY CT C3 H32 109.470 3.000
LBY CT C3 H31 109.470 3.000
LBY H33 C3 H32 109.470 3.000
LBY H33 C3 H31 109.470 3.000
LBY H32 C3 H31 109.470 3.000
LBY CT C2 H23 109.470 3.000
LBY CT C2 H22 109.470 3.000
LBY CT C2 H21 109.470 3.000
LBY H23 C2 H22 109.470 3.000
LBY H23 C2 H21 109.470 3.000
LBY H22 C2 H21 109.470 3.000
LBY CT C1 H13 109.470 3.000
LBY CT C1 H12 109.470 3.000
LBY CT C1 H11 109.470 3.000
LBY H13 C1 H12 109.470 3.000
LBY H13 C1 H11 109.470 3.000
LBY H12 C1 H11 109.470 3.000
LBY CA C OXT 118.500 3.000
LBY CA C O 118.500 3.000
LBY OXT C O 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
LBY var_1 HN2 N CA C 175.000 20.000 1
LBY var_2 N CA CB CG 65.005 20.000 3
LBY var_3 CA CB CG CD -179.977 20.000 3
LBY var_4 CB CG CD CE 180.000 20.000 3
LBY var_5 CG CD CE NZ 179.998 20.000 3
LBY var_6 CD CE NZ CZ 179.981 20.000 3
LBY CONST_1 CE NZ CZ O2 180.000 0.000 0
LBY var_7 NZ CZ O2 CT 179.995 20.000 1
LBY var_8 CZ O2 CT C1 60.087 20.000 1
LBY var_9 O2 CT C3 H31 -59.976 20.000 1
LBY var_10 O2 CT C2 H21 -179.983 20.000 1
LBY var_11 O2 CT C1 H11 -60.040 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
LBY chir_01 CT C1 C2 C3 negativ
LBY chir_02 CA CB C N 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
LBY plan-1 CZ 0.020
LBY plan-1 O2 0.020
LBY plan-1 O1 0.020
LBY plan-1 NZ 0.020
LBY plan-1 HNZ 0.020
LBY plan-2 NZ 0.020
LBY plan-2 CZ 0.020
LBY plan-2 CE 0.020
LBY plan-2 HNZ 0.020
LBY plan-3 C 0.020
LBY plan-3 CA 0.020
LBY plan-3 OXT 0.020
LBY plan-3 O 0.020
LBY plan-4 N 0.020
LBY plan-4 CA 0.020
LBY plan-4 HN1 0.020
LBY plan-4 HN2 0.020
# ------------------------------------------------------
|
