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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
KRI KRI '(S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDR' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KRI
#
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
KRI O2 O O 0.000 0.000 0.000 0.000
KRI C2 C C 0.000 -0.812 0.807 -0.384
KRI C1 C CH2 0.000 -0.650 1.455 -1.733
KRI H11 H H 0.000 -0.568 2.537 -1.609
KRI H12 H H 0.000 -1.519 1.226 -2.353
KRI O1 O OH1 0.000 0.530 0.957 -2.363
KRI HO1 H H 0.000 0.632 1.374 -3.230
KRI C3 C CH1 0.000 -1.988 1.164 0.488
KRI H3 H H 0.000 -2.290 2.202 0.288
KRI O3 O OH1 0.000 -1.619 1.032 1.863
KRI HO3 H H 0.000 -1.354 0.119 2.038
KRI C4 C CH1 0.000 -3.155 0.226 0.182
KRI H4 H H 0.000 -2.853 -0.812 0.383
KRI O4 O OH1 0.000 -3.524 0.356 -1.191
KRI HO4 H H 0.000 -3.790 1.268 -1.368
KRI C5 C CH2 0.000 -4.349 0.587 1.067
KRI H51 H H 0.000 -4.648 1.619 0.869
KRI H52 H H 0.000 -4.065 0.487 2.117
KRI SD S S2 0.000 -5.732 -0.525 0.704
KRI CG C CH2 0.000 -6.970 0.118 1.863
KRI HG1 H H 0.000 -7.170 1.166 1.634
KRI HG2 H H 0.000 -6.588 0.036 2.883
KRI CB C CH2 0.000 -8.261 -0.690 1.734
KRI HB1 H H 0.000 -8.057 -1.738 1.962
KRI HB2 H H 0.000 -8.639 -0.607 0.713
KRI CA C CH1 0.000 -9.305 -0.148 2.711
KRI HA H H 0.000 -9.508 0.907 2.481
KRI N N NH2 0.000 -8.793 -0.259 4.083
KRI HN2 H H 0.000 -8.678 0.570 4.655
KRI HN1 H H 0.000 -8.551 -1.165 4.468
KRI C C C 0.000 -10.577 -0.943 2.584
KRI O O OC -0.500 -10.751 -1.962 3.288
KRI OXT O OC -0.500 -11.460 -0.587 1.771
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
KRI O2 n/a C2 START
KRI C2 O2 C3 .
KRI C1 C2 O1 .
KRI H11 C1 . .
KRI H12 C1 . .
KRI O1 C1 HO1 .
KRI HO1 O1 . .
KRI C3 C2 C4 .
KRI H3 C3 . .
KRI O3 C3 HO3 .
KRI HO3 O3 . .
KRI C4 C3 C5 .
KRI H4 C4 . .
KRI O4 C4 HO4 .
KRI HO4 O4 . .
KRI C5 C4 SD .
KRI H51 C5 . .
KRI H52 C5 . .
KRI SD C5 CG .
KRI CG SD CB .
KRI HG1 CG . .
KRI HG2 CG . .
KRI CB CG CA .
KRI HB1 CB . .
KRI HB2 CB . .
KRI CA CB C .
KRI HA CA . .
KRI N CA HN1 .
KRI HN2 N . .
KRI HN1 N . .
KRI C CA OXT .
KRI O C . .
KRI OXT 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
KRI O C deloc 1.250 0.020
KRI OXT C deloc 1.250 0.020
KRI C CA single 1.500 0.020
KRI N CA single 1.450 0.020
KRI CA CB single 1.524 0.020
KRI HA CA single 1.099 0.020
KRI HN1 N single 1.010 0.020
KRI HN2 N single 1.010 0.020
KRI CB CG single 1.524 0.020
KRI HB1 CB single 1.092 0.020
KRI HB2 CB single 1.092 0.020
KRI CG SD single 1.762 0.020
KRI HG1 CG single 1.092 0.020
KRI HG2 CG single 1.092 0.020
KRI SD C5 single 1.762 0.020
KRI C5 C4 single 1.524 0.020
KRI H51 C5 single 1.092 0.020
KRI H52 C5 single 1.092 0.020
KRI O4 C4 single 1.432 0.020
KRI C4 C3 single 1.524 0.020
KRI H4 C4 single 1.099 0.020
KRI HO4 O4 single 0.967 0.020
KRI O3 C3 single 1.432 0.020
KRI C3 C2 single 1.500 0.020
KRI H3 C3 single 1.099 0.020
KRI HO3 O3 single 0.967 0.020
KRI C2 O2 double 1.220 0.020
KRI C1 C2 single 1.510 0.020
KRI O1 C1 single 1.432 0.020
KRI H11 C1 single 1.092 0.020
KRI H12 C1 single 1.092 0.020
KRI HO1 O1 single 0.967 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
KRI O2 C2 C1 120.500 3.000
KRI O2 C2 C3 120.500 3.000
KRI C1 C2 C3 120.000 3.000
KRI C2 C1 H11 109.470 3.000
KRI C2 C1 H12 109.470 3.000
KRI C2 C1 O1 109.500 3.000
KRI H11 C1 H12 107.900 3.000
KRI H11 C1 O1 109.470 3.000
KRI H12 C1 O1 109.470 3.000
KRI C1 O1 HO1 109.470 3.000
KRI C2 C3 H3 108.810 3.000
KRI C2 C3 O3 109.470 3.000
KRI C2 C3 C4 109.470 3.000
KRI H3 C3 O3 109.470 3.000
KRI H3 C3 C4 108.340 3.000
KRI O3 C3 C4 109.470 3.000
KRI C3 O3 HO3 109.470 3.000
KRI C3 C4 H4 108.340 3.000
KRI C3 C4 O4 109.470 3.000
KRI C3 C4 C5 111.000 3.000
KRI H4 C4 O4 109.470 3.000
KRI H4 C4 C5 108.340 3.000
KRI O4 C4 C5 109.470 3.000
KRI C4 O4 HO4 109.470 3.000
KRI C4 C5 H51 109.470 3.000
KRI C4 C5 H52 109.470 3.000
KRI C4 C5 SD 109.500 3.000
KRI H51 C5 H52 107.900 3.000
KRI H51 C5 SD 109.500 3.000
KRI H52 C5 SD 109.500 3.000
KRI C5 SD CG 100.094 3.000
KRI SD CG HG1 109.500 3.000
KRI SD CG HG2 109.500 3.000
KRI SD CG CB 109.500 3.000
KRI HG1 CG HG2 107.900 3.000
KRI HG1 CG CB 109.470 3.000
KRI HG2 CG CB 109.470 3.000
KRI CG CB HB1 109.470 3.000
KRI CG CB HB2 109.470 3.000
KRI CG CB CA 111.000 3.000
KRI HB1 CB HB2 107.900 3.000
KRI HB1 CB CA 109.470 3.000
KRI HB2 CB CA 109.470 3.000
KRI CB CA HA 108.340 3.000
KRI CB CA N 109.470 3.000
KRI CB CA C 109.470 3.000
KRI HA CA N 109.470 3.000
KRI HA CA C 108.810 3.000
KRI N CA C 109.470 3.000
KRI CA N HN2 120.000 3.000
KRI CA N HN1 120.000 3.000
KRI HN2 N HN1 120.000 3.000
KRI CA C O 118.500 3.000
KRI CA C OXT 118.500 3.000
KRI 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
KRI var_1 O2 C2 C1 O1 0.029 20.000 3
KRI var_2 C2 C1 O1 HO1 179.942 20.000 1
KRI var_3 O2 C2 C3 C4 -90.015 20.000 3
KRI var_4 C2 C3 O3 HO3 -59.982 20.000 1
KRI var_5 C2 C3 C4 C5 179.984 20.000 3
KRI var_6 C3 C4 O4 HO4 -60.027 20.000 1
KRI var_7 C3 C4 C5 SD 179.990 20.000 3
KRI var_8 C4 C5 SD CG -179.962 20.000 1
KRI var_9 C5 SD CG CB -179.978 20.000 1
KRI var_10 SD CG CB CA 179.976 20.000 3
KRI var_11 CG CB CA C 179.958 20.000 3
KRI var_12 CB CA N HN1 -60.129 20.000 1
KRI var_13 CB CA C OXT -89.943 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
KRI chir_01 CA C N CB negativ
KRI chir_02 C4 C5 O4 C3 negativ
KRI chir_03 C3 C4 O3 C2 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
KRI plan-1 C 0.020
KRI plan-1 O 0.020
KRI plan-1 OXT 0.020
KRI plan-1 CA 0.020
KRI plan-2 N 0.020
KRI plan-2 CA 0.020
KRI plan-2 HN1 0.020
KRI plan-2 HN2 0.020
KRI plan-3 C2 0.020
KRI plan-3 C3 0.020
KRI plan-3 O2 0.020
KRI plan-3 C1 0.020
# ------------------------------------------------------
|
