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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
KE4 KE4 '"(4R)-5-AMINO-4-[({3-HYDROXY-2-METHY' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KE4
#
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
KE4 OE2 O OC -0.500 0.000 0.000 0.000
KE4 CD C C 0.000 -0.594 -1.037 -0.369
KE4 OE1 O OC -0.500 -0.362 -1.523 -1.498
KE4 CG C CH2 0.000 -1.589 -1.702 0.547
KE4 HG1 H H 0.000 -2.396 -1.002 0.775
KE4 HG2 H H 0.000 -1.091 -1.996 1.473
KE4 CB C CH2 0.000 -2.166 -2.941 -0.140
KE4 HB1 H H 0.000 -1.358 -3.639 -0.369
KE4 HB2 H H 0.000 -2.663 -2.645 -1.066
KE4 CA C CH1 0.000 -3.177 -3.616 0.790
KE4 HA H H 0.000 -2.691 -3.859 1.745
KE4 C C CH2 0.000 -3.691 -4.902 0.138
KE4 H1 H H 0.000 -2.865 -5.607 0.024
KE4 H2 H H 0.000 -4.108 -4.670 -0.844
KE4 N5 N NH2 0.000 -4.732 -5.498 0.986
KE4 HN52 H H 0.000 -4.578 -6.396 1.429
KE4 HN51 H H 0.000 -5.611 -5.015 1.132
KE4 N4A N NH1 0.000 -4.304 -2.706 1.032
KE4 HN4A H H 0.000 -4.651 -2.401 1.930
KE4 C4A C CH2 0.000 -4.829 -2.324 -0.286
KE4 H4A1 H H 0.000 -5.049 -3.224 -0.864
KE4 H4A2 H H 0.000 -4.083 -1.727 -0.815
KE4 C4 C CR6 0.000 -6.089 -1.516 -0.110
KE4 C3 C CR6 0.000 -7.332 -2.138 -0.054
KE4 O3 O OH1 0.000 -7.433 -3.488 -0.162
KE4 HO3 H H 0.000 -7.376 -3.886 0.717
KE4 C2 C CR6 0.000 -8.469 -1.358 0.104
KE4 C2A C CH3 0.000 -9.823 -2.017 0.160
KE4 H2A3 H H 0.000 -9.726 -2.989 0.570
KE4 H2A2 H H 0.000 -10.471 -1.441 0.768
KE4 H2A1 H H 0.000 -10.224 -2.085 -0.818
KE4 N1 N NRD6 0.000 -8.376 -0.047 0.209
KE4 C6 C CR16 0.000 -7.213 0.573 0.165
KE4 H6 H H 0.000 -7.179 1.652 0.255
KE4 C5 C CR6 0.000 -6.036 -0.136 0.005
KE4 C5A C CH2 0.000 -4.714 0.583 -0.043
KE4 H5A1 H H 0.000 -4.226 0.383 -1.000
KE4 H5A2 H H 0.000 -4.077 0.229 0.770
KE4 OP4 O O2 0.000 -4.930 1.989 0.098
KE4 P P P 0.000 -3.483 2.691 0.037
KE4 OP1 O OP -0.666 -2.580 2.077 1.086
KE4 OP2 O OP -0.666 -2.878 2.484 -1.334
KE4 OP3 O OP -0.666 -3.630 4.173 0.303
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
KE4 OE2 n/a CD START
KE4 CD OE2 CG .
KE4 OE1 CD . .
KE4 CG CD CB .
KE4 HG1 CG . .
KE4 HG2 CG . .
KE4 CB CG CA .
KE4 HB1 CB . .
KE4 HB2 CB . .
KE4 CA CB N4A .
KE4 HA CA . .
KE4 C CA N5 .
KE4 H1 C . .
KE4 H2 C . .
KE4 N5 C HN51 .
KE4 HN52 N5 . .
KE4 HN51 N5 . .
KE4 N4A CA C4A .
KE4 HN4A N4A . .
KE4 C4A N4A C4 .
KE4 H4A1 C4A . .
KE4 H4A2 C4A . .
KE4 C4 C4A C5 .
KE4 C3 C4 C2 .
KE4 O3 C3 HO3 .
KE4 HO3 O3 . .
KE4 C2 C3 N1 .
KE4 C2A C2 H2A1 .
KE4 H2A3 C2A . .
KE4 H2A2 C2A . .
KE4 H2A1 C2A . .
KE4 N1 C2 C6 .
KE4 C6 N1 H6 .
KE4 H6 C6 . .
KE4 C5 C4 C5A .
KE4 C5A C5 OP4 .
KE4 H5A1 C5A . .
KE4 H5A2 C5A . .
KE4 OP4 C5A P .
KE4 P OP4 OP3 .
KE4 OP1 P . .
KE4 OP2 P . .
KE4 OP3 P . END
KE4 C5 C6 . 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
KE4 OP1 P deloc 1.510 0.020
KE4 OP2 P deloc 1.510 0.020
KE4 OP3 P deloc 1.510 0.020
KE4 P OP4 single 1.610 0.020
KE4 OP4 C5A single 1.426 0.020
KE4 C5A C5 single 1.511 0.020
KE4 H5A1 C5A single 1.092 0.020
KE4 H5A2 C5A single 1.092 0.020
KE4 C5 C6 double 1.390 0.020
KE4 C5 C4 single 1.487 0.020
KE4 C6 N1 single 1.337 0.020
KE4 H6 C6 single 1.083 0.020
KE4 N1 C2 double 1.350 0.020
KE4 C2A C2 single 1.506 0.020
KE4 C2 C3 single 1.487 0.020
KE4 H2A1 C2A single 1.059 0.020
KE4 H2A2 C2A single 1.059 0.020
KE4 H2A3 C2A single 1.059 0.020
KE4 O3 C3 single 1.362 0.020
KE4 C3 C4 double 1.487 0.020
KE4 HO3 O3 single 0.967 0.020
KE4 C4 C4A single 1.511 0.020
KE4 C4A N4A single 1.450 0.020
KE4 H4A1 C4A single 1.092 0.020
KE4 H4A2 C4A single 1.092 0.020
KE4 N4A CA single 1.450 0.020
KE4 HN4A N4A single 1.010 0.020
KE4 C CA single 1.524 0.020
KE4 CA CB single 1.524 0.020
KE4 HA CA single 1.099 0.020
KE4 N5 C single 1.450 0.020
KE4 H1 C single 1.092 0.020
KE4 H2 C single 1.092 0.020
KE4 HN51 N5 single 1.010 0.020
KE4 HN52 N5 single 1.010 0.020
KE4 CB CG single 1.524 0.020
KE4 HB1 CB single 1.092 0.020
KE4 HB2 CB single 1.092 0.020
KE4 CG CD single 1.510 0.020
KE4 HG1 CG single 1.092 0.020
KE4 HG2 CG single 1.092 0.020
KE4 OE1 CD deloc 1.250 0.020
KE4 CD OE2 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
KE4 OE2 CD OE1 123.000 3.000
KE4 OE2 CD CG 118.500 3.000
KE4 OE1 CD CG 118.500 3.000
KE4 CD CG HG1 109.470 3.000
KE4 CD CG HG2 109.470 3.000
KE4 CD CG CB 109.470 3.000
KE4 HG1 CG HG2 107.900 3.000
KE4 HG1 CG CB 109.470 3.000
KE4 HG2 CG CB 109.470 3.000
KE4 CG CB HB1 109.470 3.000
KE4 CG CB HB2 109.470 3.000
KE4 CG CB CA 111.000 3.000
KE4 HB1 CB HB2 107.900 3.000
KE4 HB1 CB CA 109.470 3.000
KE4 HB2 CB CA 109.470 3.000
KE4 CB CA HA 108.340 3.000
KE4 CB CA C 109.470 3.000
KE4 CB CA N4A 110.000 3.000
KE4 HA CA C 108.340 3.000
KE4 HA CA N4A 108.550 3.000
KE4 C CA N4A 110.000 3.000
KE4 CA C H1 109.470 3.000
KE4 CA C H2 109.470 3.000
KE4 CA C N5 109.470 3.000
KE4 H1 C H2 107.900 3.000
KE4 H1 C N5 109.470 3.000
KE4 H2 C N5 109.470 3.000
KE4 C N5 HN52 120.000 3.000
KE4 C N5 HN51 120.000 3.000
KE4 HN52 N5 HN51 120.000 3.000
KE4 CA N4A HN4A 118.500 3.000
KE4 CA N4A C4A 120.000 3.000
KE4 HN4A N4A C4A 118.500 3.000
KE4 N4A C4A H4A1 109.470 3.000
KE4 N4A C4A H4A2 109.470 3.000
KE4 N4A C4A C4 109.500 3.000
KE4 H4A1 C4A H4A2 107.900 3.000
KE4 H4A1 C4A C4 109.470 3.000
KE4 H4A2 C4A C4 109.470 3.000
KE4 C4A C4 C3 120.000 3.000
KE4 C4A C4 C5 120.000 3.000
KE4 C3 C4 C5 120.000 3.000
KE4 C4 C3 O3 120.000 3.000
KE4 C4 C3 C2 120.000 3.000
KE4 O3 C3 C2 120.000 3.000
KE4 C3 O3 HO3 109.470 3.000
KE4 C3 C2 C2A 120.000 3.000
KE4 C3 C2 N1 120.000 3.000
KE4 C2A C2 N1 120.000 3.000
KE4 C2 C2A H2A3 109.470 3.000
KE4 C2 C2A H2A2 109.470 3.000
KE4 C2 C2A H2A1 109.470 3.000
KE4 H2A3 C2A H2A2 109.470 3.000
KE4 H2A3 C2A H2A1 109.470 3.000
KE4 H2A2 C2A H2A1 109.470 3.000
KE4 C2 N1 C6 120.000 3.000
KE4 N1 C6 H6 120.000 3.000
KE4 N1 C6 C5 120.000 3.000
KE4 H6 C6 C5 120.000 3.000
KE4 C4 C5 C5A 120.000 3.000
KE4 C4 C5 C6 120.000 3.000
KE4 C5A C5 C6 120.000 3.000
KE4 C5 C5A H5A1 109.470 3.000
KE4 C5 C5A H5A2 109.470 3.000
KE4 C5 C5A OP4 109.470 3.000
KE4 H5A1 C5A H5A2 107.900 3.000
KE4 H5A1 C5A OP4 109.470 3.000
KE4 H5A2 C5A OP4 109.470 3.000
KE4 C5A OP4 P 120.500 3.000
KE4 OP4 P OP1 108.200 3.000
KE4 OP4 P OP2 108.200 3.000
KE4 OP4 P OP3 108.200 3.000
KE4 OP1 P OP2 119.900 3.000
KE4 OP1 P OP3 119.900 3.000
KE4 OP2 P OP3 119.900 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
KE4 var_1 OE2 CD CG CB -179.969 20.000 3
KE4 var_2 CD CG CB CA 179.995 20.000 3
KE4 var_3 CG CB CA N4A 63.392 20.000 3
KE4 var_4 CB CA C N5 -175.923 20.000 3
KE4 var_5 CA C N5 HN51 65.387 20.000 1
KE4 var_6 CB CA N4A C4A 54.862 20.000 3
KE4 var_7 CA N4A C4A C4 173.466 20.000 3
KE4 var_8 N4A C4A C4 C5 90.046 20.000 2
KE4 CONST_1 C4A C4 C3 C2 180.000 0.000 0
KE4 var_9 C4 C3 O3 HO3 89.974 20.000 1
KE4 CONST_2 C4 C3 C2 N1 0.000 0.000 0
KE4 var_10 C3 C2 C2A H2A1 -90.307 20.000 1
KE4 CONST_3 C3 C2 N1 C6 0.000 0.000 0
KE4 CONST_4 C2 N1 C6 C5 0.000 0.000 0
KE4 CONST_5 C4A C4 C5 C5A 0.000 0.000 0
KE4 CONST_6 C4 C5 C6 N1 0.000 0.000 0
KE4 var_11 C4 C5 C5A OP4 -179.943 20.000 2
KE4 var_12 C5 C5A OP4 P 179.978 20.000 1
KE4 var_13 C5A OP4 P OP3 -175.047 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
KE4 chir_01 CA N4A C 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
KE4 plan-1 C5 0.020
KE4 plan-1 C5A 0.020
KE4 plan-1 C6 0.020
KE4 plan-1 C4 0.020
KE4 plan-1 N1 0.020
KE4 plan-1 C2 0.020
KE4 plan-1 C3 0.020
KE4 plan-1 H6 0.020
KE4 plan-1 C2A 0.020
KE4 plan-1 O3 0.020
KE4 plan-1 C4A 0.020
KE4 plan-2 N4A 0.020
KE4 plan-2 C4A 0.020
KE4 plan-2 CA 0.020
KE4 plan-2 HN4A 0.020
KE4 plan-3 N5 0.020
KE4 plan-3 C 0.020
KE4 plan-3 HN51 0.020
KE4 plan-3 HN52 0.020
KE4 plan-4 CD 0.020
KE4 plan-4 CG 0.020
KE4 plan-4 OE1 0.020
KE4 plan-4 OE2 0.020
# ------------------------------------------------------
|
