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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
NOT NOT '6-azido-L-norleucine ' peptide 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOT
#
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
NOT N N NH2 0.000 0.000 0.000 0.000
NOT HN1 H H 0.000 0.918 -0.029 -0.428
NOT HN2 H H 0.000 -0.364 0.884 0.335
NOT CA C CH1 0.000 -0.796 -1.228 0.132
NOT HA H H 0.000 -0.928 -1.465 1.197
NOT CB C CH2 0.000 -2.165 -1.022 -0.518
NOT HB H H 0.000 -2.721 -1.961 -0.499
NOT HBA H H 0.000 -2.031 -0.700 -1.553
NOT CG C CH2 0.000 -2.940 0.047 0.254
NOT HG H H 0.000 -2.381 0.985 0.235
NOT HGA H H 0.000 -3.072 -0.276 1.289
NOT C1 C CH2 0.000 -4.310 0.255 -0.396
NOT H1 H H 0.000 -4.866 -0.685 -0.378
NOT H1A H H 0.000 -4.175 0.577 -1.431
NOT C2 C CH2 0.000 -5.085 1.324 0.376
NOT H2 H H 0.000 -4.526 2.262 0.357
NOT H2A H H 0.000 -5.218 1.001 1.410
NOT N1 N N 0.000 -6.396 1.523 -0.248
NOT N2 N N 1.000 -7.333 1.340 0.345
NOT N3 N NS -1.000 -8.271 1.156 0.937
NOT C C C 0.000 -0.081 -2.366 -0.551
NOT O O OC -0.500 -0.365 -3.548 -0.258
NOT OXT O OC -0.500 0.796 -2.127 -1.411
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
NOT N n/a CA START
NOT HN1 N . .
NOT HN2 N . .
NOT CA N C .
NOT HA CA . .
NOT CB CA CG .
NOT HB CB . .
NOT HBA CB . .
NOT CG CB C1 .
NOT HG CG . .
NOT HGA CG . .
NOT C1 CG C2 .
NOT H1 C1 . .
NOT H1A C1 . .
NOT C2 C1 N1 .
NOT H2 C2 . .
NOT H2A C2 . .
NOT N1 C2 N2 .
NOT N2 N1 N3 .
NOT N3 N2 . .
NOT C CA . END
NOT O C . .
NOT 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
NOT CA N single 1.450 0.020
NOT CB CA single 1.524 0.020
NOT C CA single 1.500 0.020
NOT HA CA single 1.099 0.020
NOT OXT C deloc 1.250 0.020
NOT O C deloc 1.250 0.020
NOT HB CB single 1.092 0.020
NOT HBA CB single 1.092 0.020
NOT CG CB single 1.524 0.020
NOT C1 CG single 1.524 0.020
NOT HG CG single 1.092 0.020
NOT HGA CG single 1.092 0.020
NOT H1 C1 single 1.092 0.020
NOT H1A C1 single 1.092 0.020
NOT C2 C1 single 1.524 0.020
NOT N1 C2 single 1.455 0.020
NOT H2 C2 single 1.092 0.020
NOT H2A C2 single 1.092 0.020
NOT N2 N1 double 1.240 0.020
NOT N3 N2 double 1.295 0.020
NOT HN1 N single 1.010 0.020
NOT 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
NOT HN1 N HN2 120.000 3.000
NOT HN1 N CA 120.000 3.000
NOT HN2 N CA 120.000 3.000
NOT N CA HA 109.470 3.000
NOT N CA CB 109.470 3.000
NOT N CA C 109.470 3.000
NOT HA CA CB 108.340 3.000
NOT HA CA C 108.810 3.000
NOT CB CA C 109.470 3.000
NOT CA CB HB 109.470 3.000
NOT CA CB HBA 109.470 3.000
NOT CA CB CG 111.000 3.000
NOT HB CB HBA 107.900 3.000
NOT HB CB CG 109.470 3.000
NOT HBA CB CG 109.470 3.000
NOT CB CG HG 109.470 3.000
NOT CB CG HGA 109.470 3.000
NOT CB CG C1 111.000 3.000
NOT HG CG HGA 107.900 3.000
NOT HG CG C1 109.470 3.000
NOT HGA CG C1 109.470 3.000
NOT CG C1 H1 109.470 3.000
NOT CG C1 H1A 109.470 3.000
NOT CG C1 C2 111.000 3.000
NOT H1 C1 H1A 107.900 3.000
NOT H1 C1 C2 109.470 3.000
NOT H1A C1 C2 109.470 3.000
NOT C1 C2 H2 109.470 3.000
NOT C1 C2 H2A 109.470 3.000
NOT C1 C2 N1 105.000 3.000
NOT H2 C2 H2A 107.900 3.000
NOT H2 C2 N1 109.470 3.000
NOT H2A C2 N1 109.470 3.000
NOT C2 N1 N2 120.000 3.000
NOT N1 N2 N3 120.000 3.000
NOT CA C O 118.500 3.000
NOT CA C OXT 118.500 3.000
NOT 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
NOT var_1 HN2 N CA C 175.000 20.000 1
NOT var_2 N CA CB CG -64.994 20.000 3
NOT var_3 CA CB CG C1 179.972 20.000 3
NOT var_4 CB CG C1 C2 180.000 20.000 3
NOT var_5 CG C1 C2 N1 179.965 20.000 3
NOT var_6 C1 C2 N1 N2 120.012 20.000 1
NOT CONST_1 C2 N1 N2 N3 -128.608 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
NOT chir_01 CA N C CB 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
NOT plan-1 N 0.020
NOT plan-1 CA 0.020
NOT plan-1 HN1 0.020
NOT plan-1 HN2 0.020
NOT plan-2 C 0.020
NOT plan-2 CA 0.020
NOT plan-2 O 0.020
NOT plan-2 OXT 0.020
NOT plan-3 N1 0.020
NOT plan-3 C2 0.020
NOT plan-3 N2 0.020
NOT plan-3 N3 0.020
# ------------------------------------------------------
|
