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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
KPI KPI '(2S)-2-amino-6-[(1-hydroxy-1-oxo-pro' peptide 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPI
#
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
KPI N N NH2 0.000 0.000 0.000 0.000
KPI HN1 H H 0.000 0.882 -0.032 0.497
KPI HN2 H H 0.000 -0.226 -0.736 -0.659
KPI CA C CH1 0.000 -0.942 1.102 0.232
KPI HA H H 0.000 -1.049 1.693 -0.688
KPI CB C CH2 0.000 -2.305 0.533 0.633
KPI HB H H 0.000 -2.979 1.351 0.893
KPI HBA H H 0.000 -2.184 -0.126 1.496
KPI CG C CH2 0.000 -2.890 -0.260 -0.537
KPI HG H H 0.000 -2.214 -1.078 -0.797
KPI HGA H H 0.000 -3.009 0.399 -1.400
KPI CD C CH2 0.000 -4.252 -0.830 -0.136
KPI HD H H 0.000 -4.926 -0.011 0.124
KPI HDA H H 0.000 -4.131 -1.488 0.727
KPI CE C CH2 0.000 -4.838 -1.623 -1.307
KPI HE H H 0.000 -4.163 -2.441 -1.566
KPI HEA H H 0.000 -4.957 -0.964 -2.169
KPI NZ N N 0.000 -6.142 -2.168 -0.923
KPI CX1 C C 0.000 -7.204 -1.766 -1.515
KPI C1 C CH3 0.000 -7.130 -0.631 -2.505
KPI H1B H H 0.000 -8.072 -0.150 -2.565
KPI H1A H H 0.000 -6.398 0.067 -2.191
KPI H1 H H 0.000 -6.867 -1.010 -3.460
KPI CX2 C C 0.000 -8.506 -2.415 -1.227
KPI O1 O OC -0.500 -8.566 -3.356 -0.406
KPI O2 O OC -0.500 -9.542 -2.021 -1.806
KPI C C C 0.000 -0.422 1.984 1.338
KPI OXT O OC -0.500 -0.843 3.156 1.455
KPI O O OC -0.500 0.431 1.543 2.140
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
KPI N n/a CA START
KPI HN1 N . .
KPI HN2 N . .
KPI CA N C .
KPI HA CA . .
KPI CB CA CG .
KPI HB CB . .
KPI HBA CB . .
KPI CG CB CD .
KPI HG CG . .
KPI HGA CG . .
KPI CD CG CE .
KPI HD CD . .
KPI HDA CD . .
KPI CE CD NZ .
KPI HE CE . .
KPI HEA CE . .
KPI NZ CE CX1 .
KPI CX1 NZ CX2 .
KPI C1 CX1 H1 .
KPI H1B C1 . .
KPI H1A C1 . .
KPI H1 C1 . .
KPI CX2 CX1 O2 .
KPI O1 CX2 . .
KPI O2 CX2 . .
KPI C CA . END
KPI OXT C . .
KPI 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
KPI OXT C deloc 1.250 0.020
KPI CA N single 1.450 0.020
KPI CB CA single 1.524 0.020
KPI C CA single 1.500 0.020
KPI CG CB single 1.524 0.020
KPI CD CG single 1.524 0.020
KPI CE CD single 1.524 0.020
KPI NZ CE single 1.455 0.020
KPI CX1 NZ double 1.260 0.020
KPI C1 CX1 single 1.500 0.020
KPI CX2 CX1 single 1.460 0.020
KPI O1 CX2 deloc 1.250 0.020
KPI O2 CX2 deloc 1.250 0.020
KPI O C deloc 1.250 0.020
KPI HA CA single 1.099 0.020
KPI HB CB single 1.092 0.020
KPI HBA CB single 1.092 0.020
KPI HG CG single 1.092 0.020
KPI HGA CG single 1.092 0.020
KPI HD CD single 1.092 0.020
KPI HDA CD single 1.092 0.020
KPI HE CE single 1.092 0.020
KPI HEA CE single 1.092 0.020
KPI H1 C1 single 1.059 0.020
KPI H1A C1 single 1.059 0.020
KPI H1B C1 single 1.059 0.020
KPI HN1 N single 1.010 0.020
KPI 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
KPI HN1 N HN2 120.000 3.000
KPI HN1 N CA 120.000 3.000
KPI HN2 N CA 120.000 3.000
KPI N CA HA 109.470 3.000
KPI N CA CB 109.470 3.000
KPI N CA C 109.470 3.000
KPI HA CA CB 108.340 3.000
KPI HA CA C 108.810 3.000
KPI CB CA C 109.470 3.000
KPI CA CB HB 109.470 3.000
KPI CA CB HBA 109.470 3.000
KPI CA CB CG 111.000 3.000
KPI HB CB HBA 107.900 3.000
KPI HB CB CG 109.470 3.000
KPI HBA CB CG 109.470 3.000
KPI CB CG HG 109.470 3.000
KPI CB CG HGA 109.470 3.000
KPI CB CG CD 111.000 3.000
KPI HG CG HGA 107.900 3.000
KPI HG CG CD 109.470 3.000
KPI HGA CG CD 109.470 3.000
KPI CG CD HD 109.470 3.000
KPI CG CD HDA 109.470 3.000
KPI CG CD CE 111.000 3.000
KPI HD CD HDA 107.900 3.000
KPI HD CD CE 109.470 3.000
KPI HDA CD CE 109.470 3.000
KPI CD CE HE 109.470 3.000
KPI CD CE HEA 109.470 3.000
KPI CD CE NZ 105.000 3.000
KPI HE CE HEA 107.900 3.000
KPI HE CE NZ 109.470 3.000
KPI HEA CE NZ 109.470 3.000
KPI CE NZ CX1 127.000 3.000
KPI NZ CX1 C1 116.500 3.000
KPI NZ CX1 CX2 116.500 3.000
KPI C1 CX1 CX2 120.000 3.000
KPI CX1 C1 H1B 109.470 3.000
KPI CX1 C1 H1A 109.470 3.000
KPI CX1 C1 H1 109.470 3.000
KPI H1B C1 H1A 109.470 3.000
KPI H1B C1 H1 109.470 3.000
KPI H1A C1 H1 109.470 3.000
KPI CX1 CX2 O1 120.000 3.000
KPI CX1 CX2 O2 120.000 3.000
KPI O1 CX2 O2 123.000 3.000
KPI CA C OXT 118.500 3.000
KPI CA C O 118.500 3.000
KPI 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
KPI var_1 HN2 N CA C 175.000 20.000 1
KPI var_2 N CA CB CG -65.025 20.000 3
KPI var_3 CA CB CG CD 180.000 20.000 3
KPI var_4 CB CG CD CE 179.995 20.000 3
KPI var_5 CG CD CE NZ -179.991 20.000 3
KPI var_6 CD CE NZ CX1 114.739 20.000 1
KPI CONST_1 CE NZ CX1 CX2 180.000 0.000 0
KPI var_7 NZ CX1 C1 H1 85.219 20.000 1
KPI var_8 NZ CX1 CX2 O2 179.986 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
KPI chir_01 CA N CB C 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
KPI plan-1 N 0.020
KPI plan-1 CA 0.020
KPI plan-1 HN1 0.020
KPI plan-1 HN2 0.020
KPI plan-2 NZ 0.020
KPI plan-2 CE 0.020
KPI plan-2 CX1 0.020
KPI plan-2 C1 0.020
KPI plan-2 CX2 0.020
KPI plan-3 CX2 0.020
KPI plan-3 CX1 0.020
KPI plan-3 O1 0.020
KPI plan-3 O2 0.020
KPI plan-4 C 0.020
KPI plan-4 OXT 0.020
KPI plan-4 CA 0.020
KPI plan-4 O 0.020
# ------------------------------------------------------
|
