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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
KAP KAP '7-KETO-8-AMINOPELARGONIC ACID ' non-polymer 29 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAP
#
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
KAP O O O 0.000 0.000 0.000 0.000
KAP CZ C C 0.000 -0.054 0.315 -1.164
KAP CH C CH1 0.000 1.214 0.620 -1.921
KAP HH H H 0.000 1.003 1.359 -2.707
KAP N N NH2 0.000 2.218 1.162 -0.996
KAP H2 H H 0.000 2.601 2.089 -1.143
KAP H1 H H 0.000 2.534 0.613 -0.206
KAP CS C CH3 0.000 1.747 -0.664 -2.558
KAP HS1 H H 0.000 1.951 -1.377 -1.801
KAP HS2 H H 0.000 1.023 -1.055 -3.225
KAP HS3 H H 0.000 2.638 -0.451 -3.091
KAP CE C CH2 0.000 -1.387 0.406 -1.859
KAP HE2 H H 0.000 -1.407 -0.290 -2.700
KAP HE1 H H 0.000 -1.537 1.423 -2.227
KAP CD C CH2 0.000 -2.502 0.050 -0.875
KAP HD2 H H 0.000 -2.480 0.747 -0.034
KAP HD1 H H 0.000 -2.350 -0.967 -0.507
KAP CG C CH2 0.000 -3.855 0.142 -1.580
KAP HG2 H H 0.000 -3.875 -0.555 -2.420
KAP HG1 H H 0.000 -4.004 1.159 -1.950
KAP CB C CH2 0.000 -4.970 -0.212 -0.596
KAP HB2 H H 0.000 -4.948 0.486 0.244
KAP HB1 H H 0.000 -4.818 -1.229 -0.226
KAP CA C CH2 0.000 -6.323 -0.121 -1.302
KAP HA2 H H 0.000 -6.342 -0.819 -2.142
KAP HA1 H H 0.000 -6.472 0.896 -1.671
KAP C C C 0.000 -7.422 -0.471 -0.332
KAP OI1 O OC -0.500 -8.616 -0.459 -0.706
KAP OI2 O OC -0.500 -7.140 -0.775 0.848
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
KAP O n/a CZ START
KAP CZ O CE .
KAP CH CZ CS .
KAP HH CH . .
KAP N CH H1 .
KAP H2 N . .
KAP H1 N . .
KAP CS CH HS3 .
KAP HS1 CS . .
KAP HS2 CS . .
KAP HS3 CS . .
KAP CE CZ CD .
KAP HE2 CE . .
KAP HE1 CE . .
KAP CD CE CG .
KAP HD2 CD . .
KAP HD1 CD . .
KAP CG CD CB .
KAP HG2 CG . .
KAP HG1 CG . .
KAP CB CG CA .
KAP HB2 CB . .
KAP HB1 CB . .
KAP CA CB C .
KAP HA2 CA . .
KAP HA1 CA . .
KAP C CA OI2 .
KAP OI1 C . .
KAP OI2 C . END
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
KAP C CA single 1.510 0.020
KAP CA CB single 1.524 0.020
KAP HA2 CA single 1.092 0.020
KAP HA1 CA single 1.092 0.020
KAP OI1 C deloc 1.250 0.020
KAP OI2 C deloc 1.250 0.020
KAP CB CG single 1.524 0.020
KAP HB2 CB single 1.092 0.020
KAP HB1 CB single 1.092 0.020
KAP CG CD single 1.524 0.020
KAP HG2 CG single 1.092 0.020
KAP HG1 CG single 1.092 0.020
KAP CD CE single 1.524 0.020
KAP HD2 CD single 1.092 0.020
KAP HD1 CD single 1.092 0.020
KAP CE CZ single 1.510 0.020
KAP HE2 CE single 1.092 0.020
KAP HE1 CE single 1.092 0.020
KAP CH CZ single 1.500 0.020
KAP CZ O double 1.220 0.020
KAP CS CH single 1.524 0.020
KAP N CH single 1.450 0.020
KAP HH CH single 1.099 0.020
KAP HS3 CS single 1.059 0.020
KAP HS2 CS single 1.059 0.020
KAP HS1 CS single 1.059 0.020
KAP H1 N single 1.010 0.020
KAP H2 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
KAP O CZ CH 120.500 3.000
KAP O CZ CE 120.500 3.000
KAP CH CZ CE 120.000 3.000
KAP CZ CH HH 108.810 3.000
KAP CZ CH N 109.470 3.000
KAP CZ CH CS 109.470 3.000
KAP HH CH N 109.470 3.000
KAP HH CH CS 108.340 3.000
KAP N CH CS 109.470 3.000
KAP CH N H2 120.000 3.000
KAP CH N H1 120.000 3.000
KAP H2 N H1 120.000 3.000
KAP CH CS HS1 109.470 3.000
KAP CH CS HS2 109.470 3.000
KAP CH CS HS3 109.470 3.000
KAP HS1 CS HS2 109.470 3.000
KAP HS1 CS HS3 109.470 3.000
KAP HS2 CS HS3 109.470 3.000
KAP CZ CE HE2 109.470 3.000
KAP CZ CE HE1 109.470 3.000
KAP CZ CE CD 109.470 3.000
KAP HE2 CE HE1 107.900 3.000
KAP HE2 CE CD 109.470 3.000
KAP HE1 CE CD 109.470 3.000
KAP CE CD HD2 109.470 3.000
KAP CE CD HD1 109.470 3.000
KAP CE CD CG 111.000 3.000
KAP HD2 CD HD1 107.900 3.000
KAP HD2 CD CG 109.470 3.000
KAP HD1 CD CG 109.470 3.000
KAP CD CG HG2 109.470 3.000
KAP CD CG HG1 109.470 3.000
KAP CD CG CB 111.000 3.000
KAP HG2 CG HG1 107.900 3.000
KAP HG2 CG CB 109.470 3.000
KAP HG1 CG CB 109.470 3.000
KAP CG CB HB2 109.470 3.000
KAP CG CB HB1 109.470 3.000
KAP CG CB CA 111.000 3.000
KAP HB2 CB HB1 107.900 3.000
KAP HB2 CB CA 109.470 3.000
KAP HB1 CB CA 109.470 3.000
KAP CB CA HA2 109.470 3.000
KAP CB CA HA1 109.470 3.000
KAP CB CA C 109.470 3.000
KAP HA2 CA HA1 107.900 3.000
KAP HA2 CA C 109.470 3.000
KAP HA1 CA C 109.470 3.000
KAP CA C OI1 118.500 3.000
KAP CA C OI2 118.500 3.000
KAP OI1 C OI2 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
KAP var_1 O CZ CH CS 90.061 20.000 3
KAP var_2 CZ CH N H1 60.003 20.000 1
KAP var_3 CZ CH CS HS3 179.972 20.000 3
KAP var_4 O CZ CE CD -0.093 20.000 3
KAP var_5 CZ CE CD CG -179.992 20.000 3
KAP var_6 CE CD CG CB -179.923 20.000 3
KAP var_7 CD CG CB CA -179.962 20.000 3
KAP var_8 CG CB CA C 179.965 20.000 3
KAP var_9 CB CA C OI2 -0.057 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
KAP chir_01 CH CZ CS 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
KAP plan-1 C 0.020
KAP plan-1 CA 0.020
KAP plan-1 OI1 0.020
KAP plan-1 OI2 0.020
KAP plan-2 CZ 0.020
KAP plan-2 CE 0.020
KAP plan-2 CH 0.020
KAP plan-2 O 0.020
KAP plan-3 N 0.020
KAP plan-3 CH 0.020
KAP plan-3 H1 0.020
KAP plan-3 H2 0.020
# ------------------------------------------------------
|
