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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
KAI KAI '3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLI' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAI
#
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
KAI OXT O OC -0.500 0.000 0.000 0.000
KAI C C C 0.000 -0.819 -0.942 -0.084
KAI O O OC -0.500 -0.521 -2.070 0.369
KAI CA C CH1 0.000 -2.162 -0.719 -0.729
KAI HA H H 0.000 -2.050 -0.080 -1.616
KAI N N NH1 0.000 -2.758 -2.017 -1.114
KAI HN1 H H 0.000 -2.271 -2.835 -1.451
KAI CB C CH1 0.000 -3.123 -0.059 0.276
KAI HB H H 0.000 -2.627 0.075 1.248
KAI CB1 C CH2 0.000 -3.612 1.287 -0.262
KAI HB11 H H 0.000 -4.389 1.680 0.396
KAI HB12 H H 0.000 -4.021 1.150 -1.265
KAI CG1 C C 0.000 -2.459 2.256 -0.316
KAI OD2 O OC -0.500 -1.320 1.892 0.052
KAI OD1 O OC -0.500 -2.640 3.423 -0.728
KAI CG C CH1 0.000 -4.307 -1.046 0.408
KAI HG H H 0.000 -4.176 -1.695 1.286
KAI CD C CH2 0.000 -4.220 -1.869 -0.901
KAI HD2 H H 0.000 -4.662 -1.347 -1.752
KAI HD1 H H 0.000 -4.677 -2.856 -0.804
KAI CG2 C C 0.000 -5.615 -0.301 0.486
KAI CD2 C CH3 0.000 -6.085 0.263 1.802
KAI HD23 H H 0.000 -5.251 0.595 2.364
KAI HD22 H H 0.000 -6.738 1.078 1.626
KAI HD21 H H 0.000 -6.599 -0.488 2.346
KAI CD1 C C2 0.000 -6.343 -0.144 -0.591
KAI HD12 H H 0.000 -5.962 -0.461 -1.545
KAI HD11 H H 0.000 -7.319 0.301 -0.516
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
KAI OXT n/a C START
KAI C OXT CA .
KAI O C . .
KAI CA C CB .
KAI HA CA . .
KAI N CA HN1 .
KAI HN1 N . .
KAI CB CA CG .
KAI HB CB . .
KAI CB1 CB CG1 .
KAI HB11 CB1 . .
KAI HB12 CB1 . .
KAI CG1 CB1 OD1 .
KAI OD2 CG1 . .
KAI OD1 CG1 . .
KAI CG CB CG2 .
KAI HG CG . .
KAI CD CG HD1 .
KAI HD2 CD . .
KAI HD1 CD . .
KAI CG2 CG CD1 .
KAI CD2 CG2 HD21 .
KAI HD23 CD2 . .
KAI HD22 CD2 . .
KAI HD21 CD2 . .
KAI CD1 CG2 HD11 .
KAI HD12 CD1 . .
KAI HD11 CD1 . END
KAI N CD . 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
KAI N CD single 1.450 0.020
KAI N CA single 1.450 0.020
KAI HN1 N single 1.010 0.020
KAI CD CG single 1.524 0.020
KAI HD1 CD single 1.092 0.020
KAI HD2 CD single 1.092 0.020
KAI CD1 CG2 double 1.320 0.020
KAI HD11 CD1 single 1.077 0.020
KAI HD12 CD1 single 1.077 0.020
KAI CD2 CG2 single 1.500 0.020
KAI HD21 CD2 single 1.059 0.020
KAI HD22 CD2 single 1.059 0.020
KAI HD23 CD2 single 1.059 0.020
KAI CB CA single 1.524 0.020
KAI CA C single 1.500 0.020
KAI HA CA single 1.099 0.020
KAI CB1 CB single 1.524 0.020
KAI CG CB single 1.524 0.020
KAI HB CB single 1.099 0.020
KAI CG1 CB1 single 1.510 0.020
KAI HB11 CB1 single 1.092 0.020
KAI HB12 CB1 single 1.092 0.020
KAI CG2 CG single 1.500 0.020
KAI HG CG single 1.099 0.020
KAI OD1 CG1 deloc 1.250 0.020
KAI OD2 CG1 deloc 1.250 0.020
KAI O C deloc 1.250 0.020
KAI C OXT deloc 1.250 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
KAI OXT C O 123.000 3.000
KAI OXT C CA 118.500 3.000
KAI O C CA 118.500 3.000
KAI C CA HA 108.810 3.000
KAI C CA N 111.600 3.000
KAI C CA CB 109.470 3.000
KAI HA CA N 108.550 3.000
KAI HA CA CB 108.340 3.000
KAI N CA CB 110.000 3.000
KAI CA N HN1 118.500 3.000
KAI CA N CD 120.000 3.000
KAI HN1 N CD 118.500 3.000
KAI CA CB HB 108.340 3.000
KAI CA CB CB1 111.000 3.000
KAI CA CB CG 111.000 3.000
KAI HB CB CB1 108.340 3.000
KAI HB CB CG 108.340 3.000
KAI CB1 CB CG 111.000 3.000
KAI CB CB1 HB11 109.470 3.000
KAI CB CB1 HB12 109.470 3.000
KAI CB CB1 CG1 109.470 3.000
KAI HB11 CB1 HB12 107.900 3.000
KAI HB11 CB1 CG1 109.470 3.000
KAI HB12 CB1 CG1 109.470 3.000
KAI CB1 CG1 OD2 118.500 3.000
KAI CB1 CG1 OD1 118.500 3.000
KAI OD2 CG1 OD1 123.000 3.000
KAI CB CG HG 108.340 3.000
KAI CB CG CD 111.000 3.000
KAI CB CG CG2 109.470 3.000
KAI HG CG CD 108.340 3.000
KAI HG CG CG2 108.810 3.000
KAI CD CG CG2 109.470 3.000
KAI CG CD HD2 109.470 3.000
KAI CG CD HD1 109.470 3.000
KAI CG CD N 110.000 3.000
KAI HD2 CD HD1 107.900 3.000
KAI HD2 CD N 109.470 3.000
KAI HD1 CD N 109.470 3.000
KAI CG CG2 CD2 120.000 3.000
KAI CG CG2 CD1 120.000 3.000
KAI CD2 CG2 CD1 120.000 3.000
KAI CG2 CD2 HD23 109.470 3.000
KAI CG2 CD2 HD22 109.470 3.000
KAI CG2 CD2 HD21 109.470 3.000
KAI HD23 CD2 HD22 109.470 3.000
KAI HD23 CD2 HD21 109.470 3.000
KAI HD22 CD2 HD21 109.470 3.000
KAI CG2 CD1 HD12 120.000 3.000
KAI CG2 CD1 HD11 120.000 3.000
KAI HD12 CD1 HD11 120.000 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
KAI var_1 OXT C CA CB -80.920 20.000 3
KAI var_2 C CA N CD 150.000 20.000 3
KAI var_3 CA N CD CG -30.000 20.000 3
KAI var_4 C CA CB CG -120.000 20.000 3
KAI var_5 CA CB CB1 CG1 -67.273 20.000 3
KAI var_6 CB CB1 CG1 OD1 -179.956 20.000 3
KAI var_7 CA CB CG CG2 -150.000 20.000 3
KAI var_8 CB CG CD N 30.000 20.000 3
KAI var_9 CB CG CG2 CD1 97.243 20.000 3
KAI var_10 CG CG2 CD2 HD21 -85.065 20.000 1
KAI CONST_1 CG CG2 CD1 HD11 173.978 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
KAI chir_01 CA N CB C negativ
KAI chir_02 CB CA CB1 CG negativ
KAI chir_03 CG CD CB CG2 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
KAI plan-1 N 0.020
KAI plan-1 CD 0.020
KAI plan-1 CA 0.020
KAI plan-1 HN1 0.020
KAI plan-2 CD1 0.020
KAI plan-2 CG2 0.020
KAI plan-2 HD11 0.020
KAI plan-2 HD12 0.020
KAI plan-2 CD2 0.020
KAI plan-2 CG 0.020
KAI plan-3 CG1 0.020
KAI plan-3 CB1 0.020
KAI plan-3 OD1 0.020
KAI plan-3 OD2 0.020
KAI plan-4 C 0.020
KAI plan-4 CA 0.020
KAI plan-4 O 0.020
KAI plan-4 OXT 0.020
# ------------------------------------------------------
|
