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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
2RG 2RG '"(2S,3R,4S)-4-({(3S,5S)-5-[(3-carbox' non-polymer 58 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RG
#
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
2RG OBG O OC -0.500 0.000 0.000 0.000
2RG CBE C C 0.000 -1.167 -0.268 0.362
2RG OBF O OC -0.500 -1.516 -0.064 1.546
2RG CBA C CR6 0.000 -2.131 -0.826 -0.607
2RG CAZ C CR16 0.000 -3.434 -1.127 -0.205
2RG HAZ H H 0.000 -3.741 -0.953 0.818
2RG CBB C CR16 0.000 -1.744 -1.055 -1.929
2RG HBB H H 0.000 -0.734 -0.824 -2.244
2RG CBC C CR16 0.000 -2.646 -1.576 -2.833
2RG HBC H H 0.000 -2.344 -1.748 -3.859
2RG CBD C CR16 0.000 -3.935 -1.879 -2.434
2RG HBD H H 0.000 -4.637 -2.296 -3.145
2RG CAY C CR6 0.000 -4.332 -1.650 -1.122
2RG NAX N NH1 0.000 -5.640 -1.953 -0.723
2RG HNAX H H 0.000 -6.115 -2.753 -1.117
2RG C C C 0.000 -6.265 -1.178 0.184
2RG O O O 0.000 -5.667 -0.268 0.720
2RG CA C CH1 0.000 -7.709 -1.436 0.529
2RG HA H H 0.000 -7.914 -2.515 0.562
2RG CB C CH2 0.000 -8.647 -0.732 -0.484
2RG HB H H 0.000 -8.840 -1.341 -1.370
2RG HBA H H 0.000 -8.274 0.247 -0.791
2RG CG C CH1 0.000 -9.956 -0.558 0.320
2RG HG H H 0.000 -10.658 -1.371 0.087
2RG CD C CH2 0.000 -9.532 -0.624 1.798
2RG HD H H 0.000 -10.006 -1.472 2.297
2RG HDA H H 0.000 -9.801 0.298 2.317
2RG N N NH1 0.000 -8.063 -0.795 1.821
2RG HN H H 0.000 -7.431 -0.530 2.563
2RG SAK S S2 0.000 -10.711 1.049 -0.047
2RG CAI C CH1 0.000 -12.239 1.016 0.932
2RG HAI H H 0.000 -12.022 0.761 1.978
2RG CAH C CH1 0.000 -12.971 2.377 0.844
2RG HAH H H 0.000 -12.275 3.184 0.574
2RG CAS C CH3 0.000 -13.705 2.695 2.148
2RG HASB H H 0.000 -12.999 2.917 2.907
2RG HASA H H 0.000 -14.340 3.531 2.003
2RG HAS H H 0.000 -14.285 1.859 2.441
2RG CAL C C 0.000 -13.227 0.036 0.340
2RG CAM C C 0.000 -13.144 -1.436 0.500
2RG OAU O OC -0.500 -12.209 -1.942 1.159
2RG OAT O OC -0.500 -14.008 -2.172 -0.026
2RG NAJ N N 0.000 -14.140 0.638 -0.311
2RG CAD C CH1 0.000 -13.969 2.096 -0.303
2RG HAD H H 0.000 -13.555 2.437 -1.262
2RG CAB C CH1 0.000 -15.307 2.785 -0.026
2RG HAB H H 0.000 -15.140 3.861 0.124
2RG CAA C C1 0.000 -15.929 2.196 1.214
2RG HAA H H 0.000 -16.059 1.130 1.296
2RG OAC O O 0.000 -16.281 2.918 2.114
2RG CAE C CH1 0.000 -16.246 2.576 -1.216
2RG HAE H H 0.000 -16.413 1.500 -1.367
2RG OAG O OH1 0.000 -15.656 3.136 -2.392
2RG HOAG H H 0.000 -15.510 4.082 -2.259
2RG CAF C CH3 0.000 -17.583 3.266 -0.938
2RG HAFB H H 0.000 -18.234 3.122 -1.761
2RG HAFA H H 0.000 -18.020 2.853 -0.066
2RG HAF H H 0.000 -17.423 4.304 -0.793
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
2RG OBG n/a CBE START
2RG CBE OBG CBA .
2RG OBF CBE . .
2RG CBA CBE CBB .
2RG CAZ CBA HAZ .
2RG HAZ CAZ . .
2RG CBB CBA CBC .
2RG HBB CBB . .
2RG CBC CBB CBD .
2RG HBC CBC . .
2RG CBD CBC CAY .
2RG HBD CBD . .
2RG CAY CBD NAX .
2RG NAX CAY C .
2RG HNAX NAX . .
2RG C NAX CA .
2RG O C . .
2RG CA C CB .
2RG HA CA . .
2RG CB CA CG .
2RG HB CB . .
2RG HBA CB . .
2RG CG CB SAK .
2RG HG CG . .
2RG CD CG N .
2RG HD CD . .
2RG HDA CD . .
2RG N CD HN .
2RG HN N . .
2RG SAK CG CAI .
2RG CAI SAK CAL .
2RG HAI CAI . .
2RG CAH CAI CAS .
2RG HAH CAH . .
2RG CAS CAH HAS .
2RG HASB CAS . .
2RG HASA CAS . .
2RG HAS CAS . .
2RG CAL CAI NAJ .
2RG CAM CAL OAT .
2RG OAU CAM . .
2RG OAT CAM . .
2RG NAJ CAL CAD .
2RG CAD NAJ CAB .
2RG HAD CAD . .
2RG CAB CAD CAE .
2RG HAB CAB . .
2RG CAA CAB OAC .
2RG HAA CAA . .
2RG OAC CAA . .
2RG CAE CAB CAF .
2RG HAE CAE . .
2RG OAG CAE HOAG .
2RG HOAG OAG . .
2RG CAF CAE HAF .
2RG HAFB CAF . .
2RG HAFA CAF . .
2RG HAF CAF . END
2RG N CA . ADD
2RG CAD CAH . ADD
2RG CAY CAZ . 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
2RG O C double 1.220 0.020
2RG CA C single 1.500 0.020
2RG C NAX single 1.330 0.020
2RG N CD single 1.450 0.020
2RG N CA single 1.450 0.020
2RG HN N single 1.010 0.020
2RG CB CA single 1.524 0.020
2RG HA CA single 1.099 0.020
2RG CG CB single 1.524 0.020
2RG HB CB single 1.092 0.020
2RG HBA CB single 1.092 0.020
2RG CD CG single 1.524 0.020
2RG HD CD single 1.092 0.020
2RG HDA CD single 1.092 0.020
2RG SAK CG single 1.765 0.020
2RG HG CG single 1.099 0.020
2RG OAC CAA double 1.220 0.020
2RG CAA CAB single 1.510 0.020
2RG HAA CAA single 1.077 0.020
2RG CAB CAD single 1.524 0.020
2RG CAE CAB single 1.524 0.020
2RG HAB CAB single 1.099 0.020
2RG CAD CAH single 1.524 0.020
2RG CAD NAJ single 1.455 0.020
2RG HAD CAD single 1.099 0.020
2RG CAF CAE single 1.524 0.020
2RG OAG CAE single 1.432 0.020
2RG HAE CAE single 1.099 0.020
2RG HAF CAF single 1.059 0.020
2RG HAFA CAF single 1.059 0.020
2RG HAFB CAF single 1.059 0.020
2RG HOAG OAG single 0.967 0.020
2RG CAS CAH single 1.524 0.020
2RG CAH CAI single 1.524 0.020
2RG HAH CAH single 1.099 0.020
2RG CAL CAI single 1.500 0.020
2RG CAI SAK single 1.765 0.020
2RG HAI CAI single 1.099 0.020
2RG NAJ CAL double 1.260 0.020
2RG CAM CAL single 1.460 0.020
2RG OAU CAM deloc 1.250 0.020
2RG OAT CAM deloc 1.250 0.020
2RG HAS CAS single 1.059 0.020
2RG HASA CAS single 1.059 0.020
2RG HASB CAS single 1.059 0.020
2RG NAX CAY single 1.350 0.020
2RG HNAX NAX single 1.010 0.020
2RG CAY CAZ double 1.390 0.020
2RG CAY CBD single 1.390 0.020
2RG CAZ CBA single 1.390 0.020
2RG HAZ CAZ single 1.083 0.020
2RG CBA CBE single 1.500 0.020
2RG CBB CBA double 1.390 0.020
2RG CBC CBB single 1.390 0.020
2RG HBB CBB single 1.083 0.020
2RG CBD CBC double 1.390 0.020
2RG HBC CBC single 1.083 0.020
2RG HBD CBD single 1.083 0.020
2RG OBF CBE deloc 1.250 0.020
2RG CBE OBG 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
2RG OBG CBE OBF 123.000 3.000
2RG OBG CBE CBA 120.000 3.000
2RG OBF CBE CBA 120.000 3.000
2RG CBE CBA CAZ 120.000 3.000
2RG CBE CBA CBB 120.000 3.000
2RG CAZ CBA CBB 120.000 3.000
2RG CBA CAZ HAZ 120.000 3.000
2RG CBA CAZ CAY 120.000 3.000
2RG HAZ CAZ CAY 120.000 3.000
2RG CBA CBB HBB 120.000 3.000
2RG CBA CBB CBC 120.000 3.000
2RG HBB CBB CBC 120.000 3.000
2RG CBB CBC HBC 120.000 3.000
2RG CBB CBC CBD 120.000 3.000
2RG HBC CBC CBD 120.000 3.000
2RG CBC CBD HBD 120.000 3.000
2RG CBC CBD CAY 120.000 3.000
2RG HBD CBD CAY 120.000 3.000
2RG CBD CAY NAX 120.000 3.000
2RG CBD CAY CAZ 120.000 3.000
2RG NAX CAY CAZ 120.000 3.000
2RG CAY NAX HNAX 120.000 3.000
2RG CAY NAX C 120.000 3.000
2RG HNAX NAX C 120.000 3.000
2RG NAX C O 123.000 3.000
2RG NAX C CA 116.500 3.000
2RG O C CA 120.500 3.000
2RG C CA HA 108.810 3.000
2RG C CA CB 109.470 3.000
2RG C CA N 111.600 3.000
2RG HA CA CB 108.340 3.000
2RG HA CA N 108.550 3.000
2RG CB CA N 110.000 3.000
2RG CA CB HB 109.470 3.000
2RG CA CB HBA 109.470 3.000
2RG CA CB CG 111.000 3.000
2RG HB CB HBA 107.900 3.000
2RG HB CB CG 109.470 3.000
2RG HBA CB CG 109.470 3.000
2RG CB CG HG 108.340 3.000
2RG CB CG CD 109.470 3.000
2RG CB CG SAK 109.500 3.000
2RG HG CG CD 108.340 3.000
2RG HG CG SAK 109.500 3.000
2RG CD CG SAK 109.500 3.000
2RG CG CD HD 109.470 3.000
2RG CG CD HDA 109.470 3.000
2RG CG CD N 110.000 3.000
2RG HD CD HDA 107.900 3.000
2RG HD CD N 109.470 3.000
2RG HDA CD N 109.470 3.000
2RG CD N HN 118.500 3.000
2RG CD N CA 120.000 3.000
2RG HN N CA 118.500 3.000
2RG CG SAK CAI 103.013 3.000
2RG SAK CAI HAI 109.500 3.000
2RG SAK CAI CAH 109.500 3.000
2RG SAK CAI CAL 109.500 3.000
2RG HAI CAI CAH 108.340 3.000
2RG HAI CAI CAL 108.810 3.000
2RG CAH CAI CAL 109.470 3.000
2RG CAI CAH HAH 108.340 3.000
2RG CAI CAH CAS 111.000 3.000
2RG CAI CAH CAD 111.000 3.000
2RG HAH CAH CAS 108.340 3.000
2RG HAH CAH CAD 108.340 3.000
2RG CAS CAH CAD 111.000 3.000
2RG CAH CAS HASB 109.470 3.000
2RG CAH CAS HASA 109.470 3.000
2RG CAH CAS HAS 109.470 3.000
2RG HASB CAS HASA 109.470 3.000
2RG HASB CAS HAS 109.470 3.000
2RG HASA CAS HAS 109.470 3.000
2RG CAI CAL CAM 120.000 3.000
2RG CAI CAL NAJ 116.500 3.000
2RG CAM CAL NAJ 116.500 3.000
2RG CAL CAM OAU 120.000 3.000
2RG CAL CAM OAT 120.000 3.000
2RG OAU CAM OAT 123.000 3.000
2RG CAL NAJ CAD 121.000 3.000
2RG NAJ CAD HAD 109.470 3.000
2RG NAJ CAD CAB 105.000 3.000
2RG NAJ CAD CAH 105.000 3.000
2RG HAD CAD CAB 108.340 3.000
2RG HAD CAD CAH 108.340 3.000
2RG CAB CAD CAH 111.000 3.000
2RG CAD CAB HAB 108.340 3.000
2RG CAD CAB CAA 109.470 3.000
2RG CAD CAB CAE 111.000 3.000
2RG HAB CAB CAA 108.810 3.000
2RG HAB CAB CAE 108.340 3.000
2RG CAA CAB CAE 109.470 3.000
2RG CAB CAA HAA 120.000 3.000
2RG CAB CAA OAC 120.500 3.000
2RG HAA CAA OAC 123.000 3.000
2RG CAB CAE HAE 108.340 3.000
2RG CAB CAE OAG 109.470 3.000
2RG CAB CAE CAF 111.000 3.000
2RG HAE CAE OAG 109.470 3.000
2RG HAE CAE CAF 108.340 3.000
2RG OAG CAE CAF 109.470 3.000
2RG CAE OAG HOAG 109.470 3.000
2RG CAE CAF HAFB 109.470 3.000
2RG CAE CAF HAFA 109.470 3.000
2RG CAE CAF HAF 109.470 3.000
2RG HAFB CAF HAFA 109.470 3.000
2RG HAFB CAF HAF 109.470 3.000
2RG HAFA CAF HAF 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
2RG var_1 OBG CBE CBA CBB 0.002 20.000 1
2RG CONST_1 CBE CBA CAZ CAY 180.000 0.000 0
2RG CONST_2 CBE CBA CBB CBC 180.000 0.000 0
2RG CONST_3 CBA CBB CBC CBD 0.000 0.000 0
2RG CONST_4 CBB CBC CBD CAY 0.000 0.000 0
2RG CONST_5 CBC CBD CAY NAX 180.000 0.000 0
2RG CONST_6 CBD CAY CAZ CBA 0.000 0.000 0
2RG var_2 CBD CAY NAX C -144.870 20.000 1
2RG CONST_7 CAY NAX C CA 180.000 0.000 0
2RG var_3 NAX C CA CB -84.706 20.000 3
2RG var_4 C CA CB CG -150.000 20.000 3
2RG var_5 CA CB CG SAK 150.000 20.000 3
2RG var_6 CB CG CD N 0.000 20.000 3
2RG var_7 CG CD N CA -30.000 20.000 3
2RG var_8 CD N CA C 150.000 20.000 3
2RG var_9 CB CG SAK CAI 177.832 20.000 1
2RG var_10 CG SAK CAI CAL -70.634 20.000 1
2RG var_11 SAK CAI CAH CAS -150.000 20.000 3
2RG var_12 CAI CAH CAS HAS -49.410 20.000 3
2RG var_13 SAK CAI CAL NAJ -90.000 20.000 3
2RG var_14 CAI CAL CAM OAT 179.959 20.000 1
2RG CONST_8 CAI CAL NAJ CAD 0.000 0.000 0
2RG var_15 CAL NAJ CAD CAB -150.000 20.000 3
2RG var_16 NAJ CAD CAH CAI 30.000 20.000 3
2RG var_17 NAJ CAD CAB CAE -68.291 20.000 3
2RG var_18 CAD CAB CAA OAC 127.170 20.000 1
2RG var_19 CAD CAB CAE CAF -179.981 20.000 3
2RG var_20 CAB CAE OAG HOAG -60.035 20.000 1
2RG var_21 CAB CAE CAF HAF 60.032 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
2RG chir_01 CA C N CB negativ
2RG chir_02 CG CB CD SAK negativ
2RG chir_03 CAB CAA CAD CAE negativ
2RG chir_04 CAD CAB CAH NAJ negativ
2RG chir_05 CAE CAB CAF OAG negativ
2RG chir_06 CAH CAD CAI CAS positiv
2RG chir_07 CAI CAH SAK CAL positiv
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
2RG plan-1 C 0.020
2RG plan-1 O 0.020
2RG plan-1 CA 0.020
2RG plan-1 NAX 0.020
2RG plan-1 HNAX 0.020
2RG plan-2 N 0.020
2RG plan-2 CA 0.020
2RG plan-2 CD 0.020
2RG plan-2 HN 0.020
2RG plan-3 CAA 0.020
2RG plan-3 CAB 0.020
2RG plan-3 OAC 0.020
2RG plan-3 HAA 0.020
2RG plan-4 NAJ 0.020
2RG plan-4 CAD 0.020
2RG plan-4 CAL 0.020
2RG plan-5 CAL 0.020
2RG plan-5 CAI 0.020
2RG plan-5 NAJ 0.020
2RG plan-5 CAM 0.020
2RG plan-6 CAM 0.020
2RG plan-6 CAL 0.020
2RG plan-6 OAT 0.020
2RG plan-6 OAU 0.020
2RG plan-7 NAX 0.020
2RG plan-7 C 0.020
2RG plan-7 CAY 0.020
2RG plan-7 HNAX 0.020
2RG plan-8 CAY 0.020
2RG plan-8 NAX 0.020
2RG plan-8 CAZ 0.020
2RG plan-8 CBD 0.020
2RG plan-8 CBA 0.020
2RG plan-8 CBB 0.020
2RG plan-8 CBC 0.020
2RG plan-8 HAZ 0.020
2RG plan-8 CBE 0.020
2RG plan-8 HBB 0.020
2RG plan-8 HBC 0.020
2RG plan-8 HBD 0.020
2RG plan-8 HNAX 0.020
2RG plan-9 CBE 0.020
2RG plan-9 CBA 0.020
2RG plan-9 OBF 0.020
2RG plan-9 OBG 0.020
# ------------------------------------------------------
|
