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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
KCX KCX 'LYSINE NZ-CARBOXYLIC ACID ' peptide 26 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KCX
#
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
KCX N N NH2 0.000 0.000 0.000 0.000
KCX HN1 H H 0.000 0.911 -0.063 -0.440
KCX HN2 H H 0.000 -0.483 0.891 0.015
KCX CA C CH1 0.000 -0.615 -1.188 0.609
KCX HA H H 0.000 -0.708 -1.037 1.694
KCX CB C CH2 0.000 -2.002 -1.410 0.004
KCX HB2 H H 0.000 -2.422 -2.342 0.389
KCX HB3 H H 0.000 -1.919 -1.472 -1.083
KCX CG C CH2 0.000 -2.917 -0.243 0.382
KCX HG2 H H 0.000 -2.495 0.688 -0.004
KCX HG3 H H 0.000 -2.997 -0.182 1.469
KCX CD C CH2 0.000 -4.304 -0.465 -0.223
KCX HD2 H H 0.000 -4.723 -1.397 0.163
KCX HD3 H H 0.000 -4.220 -0.528 -1.310
KCX CE C CH2 0.000 -5.218 0.702 0.154
KCX HE2 H H 0.000 -4.796 1.633 -0.232
KCX HE3 H H 0.000 -5.298 0.764 1.242
KCX NZ N NH1 0.000 -6.547 0.489 -0.424
KCX HNZ H H 0.000 -6.732 -0.338 -0.974
KCX CX C C 0.000 -7.523 1.396 -0.222
KCX OQ2 O OH1 0.000 -8.745 1.200 -0.754
KCX HQ2 H H 0.000 -9.326 1.937 -0.517
KCX OQ1 O O 0.000 -7.301 2.390 0.440
KCX C C C 0.000 0.249 -2.394 0.342
KCX O O OC -0.500 1.079 -2.374 -0.594
KCX OXT O OC -0.500 0.136 -3.415 1.055
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
KCX N n/a CA START
KCX HN1 N . .
KCX HN2 N . .
KCX CA N C .
KCX HA CA . .
KCX CB CA CG .
KCX HB2 CB . .
KCX HB3 CB . .
KCX CG CB CD .
KCX HG2 CG . .
KCX HG3 CG . .
KCX CD CG CE .
KCX HD2 CD . .
KCX HD3 CD . .
KCX CE CD NZ .
KCX HE2 CE . .
KCX HE3 CE . .
KCX NZ CE CX .
KCX HNZ NZ . .
KCX CX NZ OQ1 .
KCX OQ2 CX HQ2 .
KCX HQ2 OQ2 . .
KCX OQ1 CX . .
KCX C CA . END
KCX O C . .
KCX 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
KCX CA N single 1.450 0.020
KCX CB CA single 1.524 0.020
KCX C CA single 1.500 0.020
KCX HA CA single 1.099 0.020
KCX CG CB single 1.524 0.020
KCX HB2 CB single 1.092 0.020
KCX HB3 CB single 1.092 0.020
KCX CD CG single 1.524 0.020
KCX HG2 CG single 1.092 0.020
KCX HG3 CG single 1.092 0.020
KCX CE CD single 1.524 0.020
KCX HD2 CD single 1.092 0.020
KCX HD3 CD single 1.092 0.020
KCX NZ CE single 1.450 0.020
KCX HE2 CE single 1.092 0.020
KCX HE3 CE single 1.092 0.020
KCX CX NZ single 1.330 0.020
KCX O C deloc 1.250 0.020
KCX OXT C deloc 1.250 0.020
KCX OQ1 CX double 1.220 0.020
KCX OQ2 CX single 1.330 0.020
KCX HQ2 OQ2 single 0.967 0.020
KCX HN1 N single 1.010 0.020
KCX HN2 N single 1.010 0.020
KCX HNZ NZ 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
KCX HN1 N HN2 120.000 3.000
KCX HN1 N CA 120.000 3.000
KCX HN2 N CA 120.000 3.000
KCX N CA HA 109.470 3.000
KCX N CA CB 109.470 3.000
KCX N CA C 109.470 3.000
KCX HA CA CB 108.340 3.000
KCX HA CA C 108.810 3.000
KCX CB CA C 109.470 3.000
KCX CA CB HB2 109.470 3.000
KCX CA CB HB3 109.470 3.000
KCX CA CB CG 111.000 3.000
KCX HB2 CB HB3 107.900 3.000
KCX HB2 CB CG 109.470 3.000
KCX HB3 CB CG 109.470 3.000
KCX CB CG HG2 109.470 3.000
KCX CB CG HG3 109.470 3.000
KCX CB CG CD 111.000 3.000
KCX HG2 CG HG3 107.900 3.000
KCX HG2 CG CD 109.470 3.000
KCX HG3 CG CD 109.470 3.000
KCX CG CD HD2 109.470 3.000
KCX CG CD HD3 109.470 3.000
KCX CG CD CE 111.000 3.000
KCX HD2 CD HD3 107.900 3.000
KCX HD2 CD CE 109.470 3.000
KCX HD3 CD CE 109.470 3.000
KCX CD CE HE2 109.470 3.000
KCX CD CE HE3 109.470 3.000
KCX CD CE NZ 112.000 3.000
KCX HE2 CE HE3 107.900 3.000
KCX HE2 CE NZ 109.470 3.000
KCX HE3 CE NZ 109.470 3.000
KCX CE NZ HNZ 118.500 3.000
KCX CE NZ CX 121.500 3.000
KCX HNZ NZ CX 120.000 3.000
KCX NZ CX OQ2 120.000 3.000
KCX NZ CX OQ1 123.000 3.000
KCX OQ2 CX OQ1 119.000 3.000
KCX CX OQ2 HQ2 109.470 3.000
KCX CA C O 118.500 3.000
KCX CA C OXT 118.500 3.000
KCX 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
KCX var_1 HN2 N CA C 175.000 20.000 1
KCX var_2 N CA CB CG -65.014 20.000 3
KCX var_3 CA CB CG CD -179.967 20.000 3
KCX var_4 CB CG CD CE -179.967 20.000 3
KCX var_5 CG CD CE NZ -179.965 20.000 3
KCX var_6 CD CE NZ CX -179.980 20.000 3
KCX CONST_1 CE NZ CX OQ1 0.000 0.000 0
KCX var_7 NZ CX OQ2 HQ2 179.935 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
KCX 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
KCX plan-1 N 0.020
KCX plan-1 CA 0.020
KCX plan-1 HN1 0.020
KCX plan-1 HN2 0.020
KCX plan-2 NZ 0.020
KCX plan-2 CE 0.020
KCX plan-2 CX 0.020
KCX plan-2 HNZ 0.020
KCX plan-3 C 0.020
KCX plan-3 CA 0.020
KCX plan-3 O 0.020
KCX plan-3 OXT 0.020
KCX plan-4 CX 0.020
KCX plan-4 NZ 0.020
KCX plan-4 OQ1 0.020
KCX plan-4 OQ2 0.020
KCX plan-4 HNZ 0.020
# ------------------------------------------------------
|
