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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
KYN KYN '(2S)-2-amino-4-(2-aminophenyl)-4-oxo' peptide 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KYN
#
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
KYN N N NH2 0.000 0.000 0.000 0.000
KYN HN1 H H 0.000 0.801 0.619 -0.055
KYN HN2 H H 0.000 0.006 -0.763 0.667
KYN CA C CH1 0.000 -1.158 0.207 -0.879
KYN HA H H 0.000 -1.257 -0.648 -1.563
KYN CB C CH2 0.000 -2.426 0.332 -0.032
KYN HB H H 0.000 -3.272 0.575 -0.678
KYN HBA H H 0.000 -2.293 1.125 0.706
KYN C1 C C 0.000 -2.689 -0.974 0.673
KYN O2 O O 0.000 -1.936 -1.912 0.514
KYN CD2 C CR6 0.000 -3.855 -1.110 1.553
KYN CG C CR6 0.000 -4.173 -2.359 2.118
KYN N1 N NH2 0.000 -3.387 -3.469 1.848
KYN HN12 H H 0.000 -2.576 -3.391 1.240
KYN HN11 H H 0.000 -3.612 -4.373 2.253
KYN CE2 C CR16 0.000 -4.659 0.001 1.836
KYN HE2 H H 0.000 -4.421 0.966 1.406
KYN CZ C CR16 0.000 -5.751 -0.135 2.662
KYN HZ H H 0.000 -6.374 0.724 2.876
KYN CE1 C CR16 0.000 -6.058 -1.367 3.221
KYN HE1 H H 0.000 -6.917 -1.462 3.874
KYN CD1 C CR16 0.000 -5.277 -2.472 2.953
KYN HD1 H H 0.000 -5.526 -3.429 3.395
KYN C C C 0.000 -0.963 1.469 -1.679
KYN OXT O OC -0.500 -1.612 1.649 -2.733
KYN O O OC -0.500 -0.148 2.335 -1.291
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
KYN N n/a CA START
KYN HN1 N . .
KYN HN2 N . .
KYN CA N C .
KYN HA CA . .
KYN CB CA C1 .
KYN HB CB . .
KYN HBA CB . .
KYN C1 CB CD2 .
KYN O2 C1 . .
KYN CD2 C1 CE2 .
KYN CG CD2 N1 .
KYN N1 CG HN11 .
KYN HN12 N1 . .
KYN HN11 N1 . .
KYN CE2 CD2 CZ .
KYN HE2 CE2 . .
KYN CZ CE2 CE1 .
KYN HZ CZ . .
KYN CE1 CZ CD1 .
KYN HE1 CE1 . .
KYN CD1 CE1 HD1 .
KYN HD1 CD1 . .
KYN C CA . END
KYN OXT C . .
KYN O C . .
KYN CG CD1 . 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
KYN C CA single 1.500 0.020
KYN O C deloc 1.250 0.020
KYN OXT C deloc 1.250 0.020
KYN CA N single 1.450 0.020
KYN CD2 C1 single 1.500 0.020
KYN O2 C1 double 1.220 0.020
KYN C1 CB single 1.510 0.020
KYN N1 CG single 1.355 0.020
KYN CB CA single 1.524 0.020
KYN HA CA single 1.099 0.020
KYN HB CB single 1.092 0.020
KYN HBA CB single 1.092 0.020
KYN CG CD1 double 1.390 0.020
KYN CG CD2 single 1.487 0.020
KYN CE1 CZ double 1.390 0.020
KYN CZ CE2 single 1.390 0.020
KYN HZ CZ single 1.083 0.020
KYN CD1 CE1 single 1.390 0.020
KYN HD1 CD1 single 1.083 0.020
KYN CE2 CD2 double 1.390 0.020
KYN HE1 CE1 single 1.083 0.020
KYN HE2 CE2 single 1.083 0.020
KYN HN1 N single 1.010 0.020
KYN HN2 N single 1.010 0.020
KYN HN11 N1 single 1.010 0.020
KYN HN12 N1 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
KYN HN1 N HN2 120.000 3.000
KYN HN1 N CA 120.000 3.000
KYN HN2 N CA 120.000 3.000
KYN N CA HA 109.470 3.000
KYN N CA CB 109.470 3.000
KYN N CA C 109.470 3.000
KYN HA CA CB 108.340 3.000
KYN HA CA C 108.810 3.000
KYN CB CA C 109.470 3.000
KYN CA CB HB 109.470 3.000
KYN CA CB HBA 109.470 3.000
KYN CA CB C1 109.470 3.000
KYN HB CB HBA 107.900 3.000
KYN HB CB C1 109.470 3.000
KYN HBA CB C1 109.470 3.000
KYN CB C1 O2 120.500 3.000
KYN CB C1 CD2 120.000 3.000
KYN O2 C1 CD2 120.500 3.000
KYN C1 CD2 CG 120.000 3.000
KYN C1 CD2 CE2 120.000 3.000
KYN CG CD2 CE2 120.000 3.000
KYN CD2 CG N1 120.000 3.000
KYN CD2 CG CD1 120.000 3.000
KYN N1 CG CD1 120.000 3.000
KYN CG N1 HN12 120.000 3.000
KYN CG N1 HN11 120.000 3.000
KYN HN12 N1 HN11 120.000 3.000
KYN CD2 CE2 HE2 120.000 3.000
KYN CD2 CE2 CZ 120.000 3.000
KYN HE2 CE2 CZ 120.000 3.000
KYN CE2 CZ HZ 120.000 3.000
KYN CE2 CZ CE1 120.000 3.000
KYN HZ CZ CE1 120.000 3.000
KYN CZ CE1 HE1 120.000 3.000
KYN CZ CE1 CD1 120.000 3.000
KYN HE1 CE1 CD1 120.000 3.000
KYN CE1 CD1 HD1 120.000 3.000
KYN CE1 CD1 CG 120.000 3.000
KYN HD1 CD1 CG 120.000 3.000
KYN CA C OXT 118.500 3.000
KYN CA C O 118.500 3.000
KYN 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
KYN var_1 HN2 N CA C 175.000 20.000 1
KYN var_2 N CA CB C1 -65.002 20.000 3
KYN var_3 CA CB C1 CD2 179.990 20.000 3
KYN var_4 CB C1 CD2 CE2 -5.760 20.000 1
KYN CONST_1 C1 CD2 CG N1 0.000 0.000 0
KYN CONST_2 CD2 CG CD1 CE1 0.000 0.000 0
KYN CONST_3 CD2 CG N1 HN11 180.000 0.000 0
KYN CONST_4 C1 CD2 CE2 CZ 180.000 0.000 0
KYN CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
KYN CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
KYN CONST_7 CZ CE1 CD1 CG 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
KYN chir_01 CA C N CB 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
KYN plan-1 C 0.020
KYN plan-1 OXT 0.020
KYN plan-1 CA 0.020
KYN plan-1 O 0.020
KYN plan-2 N 0.020
KYN plan-2 CA 0.020
KYN plan-2 HN1 0.020
KYN plan-2 HN2 0.020
KYN plan-3 C1 0.020
KYN plan-3 O2 0.020
KYN plan-3 CB 0.020
KYN plan-3 CD2 0.020
KYN plan-4 N1 0.020
KYN plan-4 CG 0.020
KYN plan-4 HN11 0.020
KYN plan-4 HN12 0.020
KYN plan-5 CG 0.020
KYN plan-5 N1 0.020
KYN plan-5 CD1 0.020
KYN plan-5 CD2 0.020
KYN plan-5 CZ 0.020
KYN plan-5 CE1 0.020
KYN plan-5 CE2 0.020
KYN plan-5 HZ 0.020
KYN plan-5 HD1 0.020
KYN plan-5 C1 0.020
KYN plan-5 HE1 0.020
KYN plan-5 HE2 0.020
KYN plan-5 HN12 0.020
KYN plan-5 HN11 0.020
# ------------------------------------------------------
|
