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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
ZRG ZRG '"(2S)-2-acetamido-N-methyl-5-[[N-(me' non-polymer 42 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZRG
#
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
ZRG OAF O O 0.000 0.000 0.000 0.000
ZRG CAR C C 0.000 0.825 -0.810 0.374
ZRG NAK N NH1 0.000 2.136 -0.497 0.345
ZRG HNAK H H 0.000 2.823 -1.170 0.655
ZRG CAA C CH3 0.000 2.565 0.818 -0.136
ZRG H3AA H H 0.000 2.136 1.577 0.468
ZRG H2AA H H 0.000 3.622 0.889 -0.088
ZRG H1AA H H 0.000 2.251 0.951 -1.140
ZRG NH2 N NH1 0.000 0.431 -2.019 0.817
ZRG HNH2 H H 0.000 1.119 -2.721 1.048
ZRG CZ C C 0.000 -0.914 -2.299 0.954
ZRG NH1 N N 0.000 -1.295 -3.430 1.478
ZRG HH1 H H 0.000 -0.649 -4.078 1.774
ZRG NE N NH1 0.000 -1.852 -1.385 0.538
ZRG HNE H H 0.000 -1.560 -0.477 0.207
ZRG CD C CH2 0.000 -3.276 -1.728 0.574
ZRG H1D H H 0.000 -3.568 -1.959 1.601
ZRG H2D H H 0.000 -3.456 -2.599 -0.059
ZRG CG C CH2 0.000 -4.099 -0.545 0.063
ZRG H1G H H 0.000 -3.805 -0.314 -0.963
ZRG H2G H H 0.000 -3.918 0.325 0.697
ZRG CB C CH2 0.000 -5.586 -0.903 0.100
ZRG H1B H H 0.000 -5.878 -1.135 1.126
ZRG H2B H H 0.000 -5.765 -1.774 -0.534
ZRG CA C CH1 0.000 -6.410 0.281 -0.412
ZRG HA H H 0.000 -6.054 0.570 -1.410
ZRG C C C 0.000 -7.861 -0.114 -0.491
ZRG NAL N NH1 0.000 -8.239 -1.138 -1.280
ZRG HNAL H H 0.000 -7.548 -1.641 -1.818
ZRG CAB C CH3 0.000 -9.651 -1.522 -1.358
ZRG H3AB H H 0.000 -9.763 -2.340 -2.022
ZRG H2AB H H 0.000 -9.999 -1.802 -0.396
ZRG H1AB H H 0.000 -10.225 -0.703 -1.712
ZRG O O O 0.000 -8.690 0.491 0.156
ZRG N N NH1 0.000 -6.261 1.413 0.507
ZRG HN H H 0.000 -6.020 1.250 1.474
ZRG CAP C C 0.000 -6.444 2.671 0.061
ZRG OAE O O 0.000 -6.733 2.867 -1.101
ZRG CAC C CH3 0.000 -6.291 3.835 1.005
ZRG H3AC H H 0.000 -6.986 3.742 1.799
ZRG H2AC H H 0.000 -5.307 3.846 1.398
ZRG H1AC H H 0.000 -6.471 4.740 0.484
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
ZRG OAF n/a CAR START
ZRG CAR OAF NH2 .
ZRG NAK CAR CAA .
ZRG HNAK NAK . .
ZRG CAA NAK H1AA .
ZRG H3AA CAA . .
ZRG H2AA CAA . .
ZRG H1AA CAA . .
ZRG NH2 CAR CZ .
ZRG HNH2 NH2 . .
ZRG CZ NH2 NE .
ZRG NH1 CZ HH1 .
ZRG HH1 NH1 . .
ZRG NE CZ CD .
ZRG HNE NE . .
ZRG CD NE CG .
ZRG H1D CD . .
ZRG H2D CD . .
ZRG CG CD CB .
ZRG H1G CG . .
ZRG H2G CG . .
ZRG CB CG CA .
ZRG H1B CB . .
ZRG H2B CB . .
ZRG CA CB N .
ZRG HA CA . .
ZRG C CA O .
ZRG NAL C CAB .
ZRG HNAL NAL . .
ZRG CAB NAL H1AB .
ZRG H3AB CAB . .
ZRG H2AB CAB . .
ZRG H1AB CAB . .
ZRG O C . .
ZRG N CA CAP .
ZRG HN N . .
ZRG CAP N CAC .
ZRG OAE CAP . .
ZRG CAC CAP H1AC .
ZRG H3AC CAC . .
ZRG H2AC CAC . .
ZRG H1AC CAC . 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
ZRG CAB NAL single 1.450 0.020
ZRG CAC CAP single 1.500 0.020
ZRG NAL C single 1.330 0.020
ZRG O C double 1.220 0.020
ZRG C CA single 1.500 0.020
ZRG OAE CAP double 1.220 0.020
ZRG CAP N single 1.330 0.020
ZRG N CA single 1.450 0.020
ZRG CA CB single 1.524 0.020
ZRG CB CG single 1.524 0.020
ZRG CG CD single 1.524 0.020
ZRG CD NE single 1.450 0.020
ZRG NE CZ single 1.330 0.020
ZRG NH1 CZ double 1.260 0.020
ZRG CZ NH2 single 1.330 0.020
ZRG NH2 CAR single 1.330 0.020
ZRG NAK CAR single 1.330 0.020
ZRG CAR OAF double 1.220 0.020
ZRG CAA NAK single 1.450 0.020
ZRG H1AC CAC single 1.059 0.020
ZRG H2AC CAC single 1.059 0.020
ZRG H3AC CAC single 1.059 0.020
ZRG HN N single 1.010 0.020
ZRG HA CA single 1.099 0.020
ZRG HNAL NAL single 1.010 0.020
ZRG H1AB CAB single 1.059 0.020
ZRG H2AB CAB single 1.059 0.020
ZRG H3AB CAB single 1.059 0.020
ZRG H1B CB single 1.092 0.020
ZRG H2B CB single 1.092 0.020
ZRG H1G CG single 1.092 0.020
ZRG H2G CG single 1.092 0.020
ZRG H1D CD single 1.092 0.020
ZRG H2D CD single 1.092 0.020
ZRG HNE NE single 1.010 0.020
ZRG HH1 NH1 single 0.954 0.020
ZRG HNH2 NH2 single 1.010 0.020
ZRG HNAK NAK single 1.010 0.020
ZRG H1AA CAA single 1.059 0.020
ZRG H2AA CAA single 1.059 0.020
ZRG H3AA CAA 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
ZRG OAF CAR NAK 123.000 3.000
ZRG OAF CAR NH2 123.000 3.000
ZRG NAK CAR NH2 120.000 3.000
ZRG CAR NAK HNAK 120.000 3.000
ZRG CAR NAK CAA 121.500 3.000
ZRG HNAK NAK CAA 118.500 3.000
ZRG NAK CAA H3AA 109.470 3.000
ZRG NAK CAA H2AA 109.470 3.000
ZRG NAK CAA H1AA 109.470 3.000
ZRG H3AA CAA H2AA 109.470 3.000
ZRG H3AA CAA H1AA 109.470 3.000
ZRG H2AA CAA H1AA 109.470 3.000
ZRG CAR NH2 HNH2 120.000 3.000
ZRG CAR NH2 CZ 120.000 3.000
ZRG HNH2 NH2 CZ 120.000 3.000
ZRG NH2 CZ NH1 120.000 3.000
ZRG NH2 CZ NE 120.000 3.000
ZRG NH1 CZ NE 120.000 3.000
ZRG CZ NH1 HH1 120.000 3.000
ZRG CZ NE HNE 120.000 3.000
ZRG CZ NE CD 121.500 3.000
ZRG HNE NE CD 118.500 3.000
ZRG NE CD H1D 109.470 3.000
ZRG NE CD H2D 109.470 3.000
ZRG NE CD CG 112.000 3.000
ZRG H1D CD H2D 107.900 3.000
ZRG H1D CD CG 109.470 3.000
ZRG H2D CD CG 109.470 3.000
ZRG CD CG H1G 109.470 3.000
ZRG CD CG H2G 109.470 3.000
ZRG CD CG CB 111.000 3.000
ZRG H1G CG H2G 107.900 3.000
ZRG H1G CG CB 109.470 3.000
ZRG H2G CG CB 109.470 3.000
ZRG CG CB H1B 109.470 3.000
ZRG CG CB H2B 109.470 3.000
ZRG CG CB CA 111.000 3.000
ZRG H1B CB H2B 107.900 3.000
ZRG H1B CB CA 109.470 3.000
ZRG H2B CB CA 109.470 3.000
ZRG CB CA HA 108.340 3.000
ZRG CB CA C 109.470 3.000
ZRG CB CA N 110.000 3.000
ZRG HA CA C 108.810 3.000
ZRG HA CA N 108.550 3.000
ZRG C CA N 111.600 3.000
ZRG CA C NAL 116.500 3.000
ZRG CA C O 120.500 3.000
ZRG NAL C O 123.000 3.000
ZRG C NAL HNAL 120.000 3.000
ZRG C NAL CAB 121.500 3.000
ZRG HNAL NAL CAB 118.500 3.000
ZRG NAL CAB H3AB 109.470 3.000
ZRG NAL CAB H2AB 109.470 3.000
ZRG NAL CAB H1AB 109.470 3.000
ZRG H3AB CAB H2AB 109.470 3.000
ZRG H3AB CAB H1AB 109.470 3.000
ZRG H2AB CAB H1AB 109.470 3.000
ZRG CA N HN 118.500 3.000
ZRG CA N CAP 121.500 3.000
ZRG HN N CAP 120.000 3.000
ZRG N CAP OAE 123.000 3.000
ZRG N CAP CAC 116.500 3.000
ZRG OAE CAP CAC 123.000 3.000
ZRG CAP CAC H3AC 109.470 3.000
ZRG CAP CAC H2AC 109.470 3.000
ZRG CAP CAC H1AC 109.470 3.000
ZRG H3AC CAC H2AC 109.470 3.000
ZRG H3AC CAC H1AC 109.470 3.000
ZRG H2AC CAC H1AC 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
ZRG CONST_1 OAF CAR NAK CAA 0.000 0.000 0
ZRG var_1 CAR NAK CAA H1AA -60.065 20.000 1
ZRG CONST_2 OAF CAR NH2 CZ 0.000 0.000 0
ZRG CONST_3 CAR NH2 CZ NE 0.000 0.000 0
ZRG CONST_4 NH2 CZ NH1 HH1 0.000 0.000 0
ZRG CONST_5 NH2 CZ NE CD 180.000 0.000 0
ZRG var_2 CZ NE CD CG 179.959 20.000 3
ZRG var_3 NE CD CG CB 179.967 20.000 3
ZRG var_4 CD CG CB CA 179.985 20.000 3
ZRG var_5 CG CB CA N -64.952 20.000 3
ZRG var_6 CB CA C O 120.041 20.000 3
ZRG CONST_6 CA C NAL CAB 180.000 0.000 0
ZRG var_7 C NAL CAB H1AB 59.959 20.000 1
ZRG var_8 CB CA N CAP 154.969 20.000 3
ZRG CONST_7 CA N CAP CAC 180.000 0.000 0
ZRG var_9 N CAP CAC H1AC -179.986 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
ZRG chir_01 CA N C CB 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
ZRG plan-1 CAP 0.020
ZRG plan-1 CAC 0.020
ZRG plan-1 OAE 0.020
ZRG plan-1 N 0.020
ZRG plan-1 HN 0.020
ZRG plan-2 N 0.020
ZRG plan-2 CAP 0.020
ZRG plan-2 CA 0.020
ZRG plan-2 HN 0.020
ZRG plan-3 C 0.020
ZRG plan-3 CA 0.020
ZRG plan-3 O 0.020
ZRG plan-3 NAL 0.020
ZRG plan-3 HNAL 0.020
ZRG plan-4 NAL 0.020
ZRG plan-4 C 0.020
ZRG plan-4 CAB 0.020
ZRG plan-4 HNAL 0.020
ZRG plan-5 NE 0.020
ZRG plan-5 CD 0.020
ZRG plan-5 CZ 0.020
ZRG plan-5 HNE 0.020
ZRG plan-6 CZ 0.020
ZRG plan-6 NE 0.020
ZRG plan-6 NH1 0.020
ZRG plan-6 NH2 0.020
ZRG plan-6 HH1 0.020
ZRG plan-6 HNE 0.020
ZRG plan-6 HNH2 0.020
ZRG plan-7 NH2 0.020
ZRG plan-7 CZ 0.020
ZRG plan-7 CAR 0.020
ZRG plan-7 HNH2 0.020
ZRG plan-8 CAR 0.020
ZRG plan-8 NH2 0.020
ZRG plan-8 OAF 0.020
ZRG plan-8 NAK 0.020
ZRG plan-8 HNH2 0.020
ZRG plan-8 HNAK 0.020
ZRG plan-9 NAK 0.020
ZRG plan-9 CAR 0.020
ZRG plan-9 CAA 0.020
ZRG plan-9 HNAK 0.020
# ------------------------------------------------------
|
