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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
HRB HRB 'N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-P' non-polymer 51 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRB
#
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
HRB OA1 O O 0.000 0.000 0.000 0.000
HRB CA1 C C 0.000 -0.832 0.608 -0.640
HRB CA2 C CH3 0.000 -0.806 2.115 -0.670
HRB HA23 H H 0.000 0.192 2.454 -0.561
HRB HA22 H H 0.000 -1.196 2.458 -1.593
HRB HA21 H H 0.000 -1.396 2.495 0.124
HRB N N NH1 0.000 -1.780 -0.063 -1.323
HRB HN H H 0.000 -2.472 0.444 -1.855
HRB CA C CH1 0.000 -1.806 -1.528 -1.294
HRB HA H H 0.000 -1.486 -1.880 -0.304
HRB C C C 0.000 -0.870 -2.067 -2.345
HRB OXT O OC -0.500 -0.224 -1.279 -3.072
HRB O O OC -0.500 -0.739 -3.302 -2.492
HRB CB C CH2 0.000 -3.227 -2.019 -1.575
HRB HB1 H H 0.000 -3.228 -3.109 -1.642
HRB HB2 H H 0.000 -3.577 -1.597 -2.519
HRB CG C CR5 0.000 -4.139 -1.582 -0.459
HRB CD2 C CR15 0.000 -5.279 -0.878 -0.598
HRB HD2 H H 0.000 -5.709 -0.522 -1.526
HRB ND1 N NRD5 0.000 -3.963 -1.833 0.847
HRB CE1 C CR15 0.000 -4.947 -1.306 1.523
HRB HE1 H H 0.000 -5.068 -1.349 2.599
HRB NE2 N NR5 0.000 -5.789 -0.697 0.660
HRB C4 C CH1 0.000 -7.020 0.017 1.004
HRB H4 H H 0.000 -7.488 0.445 0.106
HRB C3 C CH2 0.000 -8.010 -0.913 1.751
HRB H31 H H 0.000 -7.505 -1.772 2.198
HRB H32 H H 0.000 -8.813 -1.263 1.100
HRB C2 C CH1 0.000 -8.598 -0.025 2.864
HRB H2 H H 0.000 -8.332 -0.434 3.849
HRB O2 O OH1 0.000 -10.020 0.044 2.734
HRB HO2 H H 0.000 -10.379 0.610 3.430
HRB O1 O O2 0.000 -8.030 1.286 2.711
HRB C5 C CH1 0.000 -6.751 1.117 2.062
HRB H5 H H 0.000 -5.992 0.783 2.784
HRB CP1 C CH2 0.000 -6.314 2.420 1.386
HRB HP11 H H 0.000 -7.122 2.787 0.750
HRB HP12 H H 0.000 -5.429 2.233 0.776
HRB CP2 C CH2 0.000 -5.988 3.465 2.455
HRB HP21 H H 0.000 -5.182 3.095 3.091
HRB HP22 H H 0.000 -6.875 3.650 3.065
HRB CP3 C CH2 0.000 -5.552 4.766 1.780
HRB HP31 H H 0.000 -6.359 5.134 1.143
HRB HP32 H H 0.000 -4.665 4.578 1.170
HRB CP4 C CH2 0.000 -5.225 5.811 2.849
HRB HP41 H H 0.000 -4.419 5.441 3.485
HRB HP42 H H 0.000 -6.112 5.996 3.459
HRB CP5 C CH3 0.000 -4.788 7.113 2.173
HRB HP53 H H 0.000 -3.927 6.935 1.580
HRB HP52 H H 0.000 -5.571 7.474 1.554
HRB HP51 H H 0.000 -4.562 7.840 2.910
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
HRB OA1 n/a CA1 START
HRB CA1 OA1 N .
HRB CA2 CA1 HA21 .
HRB HA23 CA2 . .
HRB HA22 CA2 . .
HRB HA21 CA2 . .
HRB N CA1 CA .
HRB HN N . .
HRB CA N CB .
HRB HA CA . .
HRB C CA O .
HRB OXT C . .
HRB O C . .
HRB CB CA CG .
HRB HB1 CB . .
HRB HB2 CB . .
HRB CG CB ND1 .
HRB CD2 CG HD2 .
HRB HD2 CD2 . .
HRB ND1 CG CE1 .
HRB CE1 ND1 NE2 .
HRB HE1 CE1 . .
HRB NE2 CE1 C4 .
HRB C4 NE2 C5 .
HRB H4 C4 . .
HRB C3 C4 C2 .
HRB H31 C3 . .
HRB H32 C3 . .
HRB C2 C3 O1 .
HRB H2 C2 . .
HRB O2 C2 HO2 .
HRB HO2 O2 . .
HRB O1 C2 . .
HRB C5 C4 CP1 .
HRB H5 C5 . .
HRB CP1 C5 CP2 .
HRB HP11 CP1 . .
HRB HP12 CP1 . .
HRB CP2 CP1 CP3 .
HRB HP21 CP2 . .
HRB HP22 CP2 . .
HRB CP3 CP2 CP4 .
HRB HP31 CP3 . .
HRB HP32 CP3 . .
HRB CP4 CP3 CP5 .
HRB HP41 CP4 . .
HRB HP42 CP4 . .
HRB CP5 CP4 HP51 .
HRB HP53 CP5 . .
HRB HP52 CP5 . .
HRB HP51 CP5 . END
HRB C5 O1 . ADD
HRB NE2 CD2 . 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
HRB CP5 CP4 single 1.513 0.020
HRB HP51 CP5 single 1.059 0.020
HRB HP52 CP5 single 1.059 0.020
HRB HP53 CP5 single 1.059 0.020
HRB CP4 CP3 single 1.524 0.020
HRB HP41 CP4 single 1.092 0.020
HRB HP42 CP4 single 1.092 0.020
HRB CP3 CP2 single 1.524 0.020
HRB HP31 CP3 single 1.092 0.020
HRB HP32 CP3 single 1.092 0.020
HRB CP2 CP1 single 1.524 0.020
HRB HP21 CP2 single 1.092 0.020
HRB HP22 CP2 single 1.092 0.020
HRB CP1 C5 single 1.524 0.020
HRB HP11 CP1 single 1.092 0.020
HRB HP12 CP1 single 1.092 0.020
HRB C5 O1 single 1.426 0.020
HRB C5 C4 single 1.524 0.020
HRB H5 C5 single 1.099 0.020
HRB O1 C2 single 1.426 0.020
HRB O2 C2 single 1.432 0.020
HRB C2 C3 single 1.524 0.020
HRB H2 C2 single 1.099 0.020
HRB HO2 O2 single 0.967 0.020
HRB C3 C4 single 1.524 0.020
HRB H31 C3 single 1.092 0.020
HRB H32 C3 single 1.092 0.020
HRB C4 NE2 single 1.485 0.020
HRB H4 C4 single 1.099 0.020
HRB NE2 CD2 single 1.337 0.020
HRB NE2 CE1 single 1.337 0.020
HRB CD2 CG double 1.387 0.020
HRB HD2 CD2 single 1.083 0.020
HRB CE1 ND1 double 1.350 0.020
HRB HE1 CE1 single 1.083 0.020
HRB ND1 CG single 1.350 0.020
HRB CG CB single 1.510 0.020
HRB CB CA single 1.524 0.020
HRB HB1 CB single 1.092 0.020
HRB HB2 CB single 1.092 0.020
HRB C CA single 1.500 0.020
HRB CA N single 1.450 0.020
HRB HA CA single 1.099 0.020
HRB O C deloc 1.250 0.020
HRB OXT C deloc 1.250 0.020
HRB N CA1 single 1.330 0.020
HRB HN N single 1.010 0.020
HRB CA2 CA1 single 1.500 0.020
HRB CA1 OA1 double 1.220 0.020
HRB HA21 CA2 single 1.059 0.020
HRB HA22 CA2 single 1.059 0.020
HRB HA23 CA2 single 1.059 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
HRB OA1 CA1 CA2 123.000 3.000
HRB OA1 CA1 N 123.000 3.000
HRB CA2 CA1 N 116.500 3.000
HRB CA1 CA2 HA23 109.470 3.000
HRB CA1 CA2 HA22 109.470 3.000
HRB CA1 CA2 HA21 109.470 3.000
HRB HA23 CA2 HA22 109.470 3.000
HRB HA23 CA2 HA21 109.470 3.000
HRB HA22 CA2 HA21 109.470 3.000
HRB CA1 N HN 120.000 3.000
HRB CA1 N CA 121.500 3.000
HRB HN N CA 118.500 3.000
HRB N CA HA 108.550 3.000
HRB N CA C 111.600 3.000
HRB N CA CB 110.000 3.000
HRB HA CA C 108.810 3.000
HRB HA CA CB 108.340 3.000
HRB C CA CB 109.470 3.000
HRB CA C OXT 118.500 3.000
HRB CA C O 118.500 3.000
HRB OXT C O 123.000 3.000
HRB CA CB HB1 109.470 3.000
HRB CA CB HB2 109.470 3.000
HRB CA CB CG 109.470 3.000
HRB HB1 CB HB2 107.900 3.000
HRB HB1 CB CG 109.470 3.000
HRB HB2 CB CG 109.470 3.000
HRB CB CG CD2 126.000 3.000
HRB CB CG ND1 126.000 3.000
HRB CD2 CG ND1 108.000 3.000
HRB CG CD2 HD2 126.000 3.000
HRB CG CD2 NE2 108.000 3.000
HRB HD2 CD2 NE2 126.000 3.000
HRB CG ND1 CE1 108.000 3.000
HRB ND1 CE1 HE1 126.000 3.000
HRB ND1 CE1 NE2 108.000 3.000
HRB HE1 CE1 NE2 126.000 3.000
HRB CE1 NE2 C4 126.000 3.000
HRB CE1 NE2 CD2 108.000 3.000
HRB C4 NE2 CD2 126.000 3.000
HRB NE2 C4 H4 109.470 3.000
HRB NE2 C4 C3 109.470 3.000
HRB NE2 C4 C5 109.470 3.000
HRB H4 C4 C3 108.340 3.000
HRB H4 C4 C5 108.340 3.000
HRB C3 C4 C5 111.000 3.000
HRB C4 C3 H31 109.470 3.000
HRB C4 C3 H32 109.470 3.000
HRB C4 C3 C2 111.000 3.000
HRB H31 C3 H32 107.900 3.000
HRB H31 C3 C2 109.470 3.000
HRB H32 C3 C2 109.470 3.000
HRB C3 C2 H2 108.340 3.000
HRB C3 C2 O2 109.470 3.000
HRB C3 C2 O1 109.470 3.000
HRB H2 C2 O2 109.470 3.000
HRB H2 C2 O1 109.470 3.000
HRB O2 C2 O1 109.470 3.000
HRB C2 O2 HO2 109.470 3.000
HRB C2 O1 C5 111.800 3.000
HRB C4 C5 H5 108.340 3.000
HRB C4 C5 CP1 111.000 3.000
HRB C4 C5 O1 109.470 3.000
HRB H5 C5 CP1 108.340 3.000
HRB H5 C5 O1 109.470 3.000
HRB CP1 C5 O1 109.470 3.000
HRB C5 CP1 HP11 109.470 3.000
HRB C5 CP1 HP12 109.470 3.000
HRB C5 CP1 CP2 111.000 3.000
HRB HP11 CP1 HP12 107.900 3.000
HRB HP11 CP1 CP2 109.470 3.000
HRB HP12 CP1 CP2 109.470 3.000
HRB CP1 CP2 HP21 109.470 3.000
HRB CP1 CP2 HP22 109.470 3.000
HRB CP1 CP2 CP3 111.000 3.000
HRB HP21 CP2 HP22 107.900 3.000
HRB HP21 CP2 CP3 109.470 3.000
HRB HP22 CP2 CP3 109.470 3.000
HRB CP2 CP3 HP31 109.470 3.000
HRB CP2 CP3 HP32 109.470 3.000
HRB CP2 CP3 CP4 111.000 3.000
HRB HP31 CP3 HP32 107.900 3.000
HRB HP31 CP3 CP4 109.470 3.000
HRB HP32 CP3 CP4 109.470 3.000
HRB CP3 CP4 HP41 109.470 3.000
HRB CP3 CP4 HP42 109.470 3.000
HRB CP3 CP4 CP5 111.000 3.000
HRB HP41 CP4 HP42 107.900 3.000
HRB HP41 CP4 CP5 109.470 3.000
HRB HP42 CP4 CP5 109.470 3.000
HRB CP4 CP5 HP53 109.470 3.000
HRB CP4 CP5 HP52 109.470 3.000
HRB CP4 CP5 HP51 109.470 3.000
HRB HP53 CP5 HP52 109.470 3.000
HRB HP53 CP5 HP51 109.470 3.000
HRB HP52 CP5 HP51 109.470 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
HRB var_1 OA1 CA1 CA2 HA21 -89.966 20.000 1
HRB CONST_1 OA1 CA1 N CA 0.000 0.000 0
HRB var_2 CA1 N CA CB 154.973 20.000 3
HRB var_3 N CA C O 179.962 20.000 3
HRB var_4 N CA CB CG -64.978 20.000 3
HRB var_5 CA CB CG ND1 -55.065 20.000 2
HRB CONST_2 CB CG CD2 NE2 180.000 0.000 0
HRB CONST_3 CB CG ND1 CE1 180.000 0.000 0
HRB CONST_4 CG ND1 CE1 NE2 0.000 0.000 0
HRB CONST_5 ND1 CE1 NE2 C4 180.000 0.000 0
HRB CONST_6 CE1 NE2 CD2 CG 0.000 0.000 0
HRB var_6 CE1 NE2 C4 C5 54.249 20.000 1
HRB var_7 NE2 C4 C3 C2 150.000 20.000 3
HRB var_8 C4 C3 C2 O1 0.000 20.000 3
HRB var_9 C3 C2 O2 HO2 -179.377 20.000 1
HRB var_10 C3 C2 O1 C5 -30.000 20.000 1
HRB var_11 NE2 C4 C5 CP1 90.000 20.000 3
HRB var_12 C4 C5 O1 C2 30.000 20.000 1
HRB var_13 C4 C5 CP1 CP2 -177.180 20.000 3
HRB var_14 C5 CP1 CP2 CP3 179.957 20.000 3
HRB var_15 CP1 CP2 CP3 CP4 180.000 20.000 3
HRB var_16 CP2 CP3 CP4 CP5 -179.990 20.000 3
HRB var_17 CP3 CP4 CP5 HP51 179.989 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
HRB chir_01 C5 CP1 O1 C4 negativ
HRB chir_02 C2 O1 O2 C3 negativ
HRB chir_03 C4 C5 C3 NE2 positiv
HRB chir_04 CA CB C N 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
HRB plan-1 NE2 0.020
HRB plan-1 C4 0.020
HRB plan-1 CD2 0.020
HRB plan-1 CE1 0.020
HRB plan-1 ND1 0.020
HRB plan-1 CG 0.020
HRB plan-1 HD2 0.020
HRB plan-1 HE1 0.020
HRB plan-1 CB 0.020
HRB plan-2 C 0.020
HRB plan-2 CA 0.020
HRB plan-2 O 0.020
HRB plan-2 OXT 0.020
HRB plan-3 N 0.020
HRB plan-3 CA 0.020
HRB plan-3 CA1 0.020
HRB plan-3 HN 0.020
HRB plan-4 CA1 0.020
HRB plan-4 N 0.020
HRB plan-4 CA2 0.020
HRB plan-4 OA1 0.020
HRB plan-4 HN 0.020
# ------------------------------------------------------
|
