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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
TNR TNR 'O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALAC' peptide 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TNR
#
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
TNR N N NH2 0.000 0.000 0.000 0.000
TNR HN1 H H 0.000 0.941 -0.349 0.139
TNR HN2 H H 0.000 -0.235 0.463 -0.870
TNR CA C CH1 0.000 -1.013 -0.163 1.050
TNR HCA H H 0.000 -1.309 0.825 1.430
TNR CB C CH2 0.000 -2.238 -0.873 0.472
TNR HB2 H H 0.000 -2.990 -0.995 1.254
TNR HB3 H H 0.000 -1.943 -1.855 0.095
TNR O1 O O2 0.000 -2.781 -0.095 -0.597
TNR C1 C CH1 0.000 -3.914 -0.808 -1.092
TNR HC1 H H 0.000 -3.597 -1.797 -1.452
TNR O5 O O2 0.000 -4.869 -0.967 -0.046
TNR C5 C CH1 0.000 -5.120 0.321 0.512
TNR HC5 H H 0.000 -4.167 0.792 0.788
TNR C6 C CH2 0.000 -5.993 0.173 1.759
TNR HC61 H H 0.000 -6.942 -0.292 1.485
TNR HC62 H H 0.000 -6.183 1.159 2.188
TNR O6 O OH1 0.000 -5.319 -0.644 2.718
TNR HO6 H H 0.000 -5.871 -0.737 3.506
TNR C4 C CH1 0.000 -5.844 1.197 -0.513
TNR HC4 H H 0.000 -6.053 2.182 -0.073
TNR O4 O OH1 0.000 -7.071 0.575 -0.896
TNR HO4 H H 0.000 -7.634 0.469 -0.118
TNR C3 C CH1 0.000 -4.948 1.366 -1.746
TNR HC3 H H 0.000 -4.052 1.940 -1.475
TNR O3 O OH1 0.000 -5.665 2.055 -2.773
TNR HO3 H H 0.000 -5.923 2.930 -2.453
TNR C2 C CH1 0.000 -4.538 -0.021 -2.248
TNR HC2 H H 0.000 -5.424 -0.554 -2.619
TNR N2 N NH1 0.000 -3.561 0.117 -3.330
TNR HN20 H H 0.000 -2.936 0.910 -3.347
TNR C7 C C 0.000 -3.495 -0.813 -4.302
TNR C8 C CH3 0.000 -2.488 -0.670 -5.415
TNR HC83 H H 0.000 -2.665 0.234 -5.939
TNR HC82 H H 0.000 -1.510 -0.655 -5.009
TNR HC81 H H 0.000 -2.580 -1.487 -6.084
TNR O7 O O 0.000 -4.244 -1.766 -4.282
TNR C C C 0.000 -0.441 -0.985 2.176
TNR OXT O OC -0.500 -0.840 -0.804 3.348
TNR O O OC -0.500 0.433 -1.848 1.940
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
TNR N n/a CA START
TNR HN1 N . .
TNR HN2 N . .
TNR CA N C .
TNR HCA CA . .
TNR CB CA O1 .
TNR HB2 CB . .
TNR HB3 CB . .
TNR O1 CB C1 .
TNR C1 O1 O5 .
TNR HC1 C1 . .
TNR O5 C1 C5 .
TNR C5 O5 C4 .
TNR HC5 C5 . .
TNR C6 C5 O6 .
TNR HC61 C6 . .
TNR HC62 C6 . .
TNR O6 C6 HO6 .
TNR HO6 O6 . .
TNR C4 C5 C3 .
TNR HC4 C4 . .
TNR O4 C4 HO4 .
TNR HO4 O4 . .
TNR C3 C4 C2 .
TNR HC3 C3 . .
TNR O3 C3 HO3 .
TNR HO3 O3 . .
TNR C2 C3 N2 .
TNR HC2 C2 . .
TNR N2 C2 C7 .
TNR HN20 N2 . .
TNR C7 N2 O7 .
TNR C8 C7 HC81 .
TNR HC83 C8 . .
TNR HC82 C8 . .
TNR HC81 C8 . .
TNR O7 C7 . .
TNR C CA . END
TNR OXT C . .
TNR O C . .
TNR C1 C2 . 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
TNR OXT C deloc 1.250 0.020
TNR O C deloc 1.250 0.020
TNR C CA single 1.500 0.020
TNR CA N single 1.450 0.020
TNR CB CA single 1.524 0.020
TNR HCA CA single 1.099 0.020
TNR O1 CB single 1.426 0.020
TNR HB2 CB single 1.092 0.020
TNR HB3 CB single 1.092 0.020
TNR C1 O1 single 1.426 0.020
TNR C1 C2 single 1.524 0.020
TNR O5 C1 single 1.426 0.020
TNR HC1 C1 single 1.099 0.020
TNR N2 C2 single 1.450 0.020
TNR C2 C3 single 1.524 0.020
TNR HC2 C2 single 1.099 0.020
TNR C7 N2 single 1.330 0.020
TNR C8 C7 single 1.500 0.020
TNR O7 C7 double 1.220 0.020
TNR HC81 C8 single 1.059 0.020
TNR HC82 C8 single 1.059 0.020
TNR HC83 C8 single 1.059 0.020
TNR O3 C3 single 1.432 0.020
TNR C3 C4 single 1.524 0.020
TNR HC3 C3 single 1.099 0.020
TNR HO3 O3 single 0.967 0.020
TNR O4 C4 single 1.432 0.020
TNR C4 C5 single 1.524 0.020
TNR HC4 C4 single 1.099 0.020
TNR HO4 O4 single 0.967 0.020
TNR C5 O5 single 1.426 0.020
TNR C6 C5 single 1.524 0.020
TNR HC5 C5 single 1.099 0.020
TNR O6 C6 single 1.432 0.020
TNR HC61 C6 single 1.092 0.020
TNR HC62 C6 single 1.092 0.020
TNR HO6 O6 single 0.967 0.020
TNR HN1 N single 1.010 0.020
TNR HN2 N single 1.010 0.020
TNR HN20 N2 single 1.010 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
TNR HN1 N HN2 120.000 3.000
TNR HN1 N CA 120.000 3.000
TNR HN2 N CA 120.000 3.000
TNR N CA HCA 109.470 3.000
TNR N CA CB 109.470 3.000
TNR N CA C 109.470 3.000
TNR HCA CA CB 108.340 3.000
TNR HCA CA C 108.810 3.000
TNR CB CA C 109.470 3.000
TNR CA CB HB2 109.470 3.000
TNR CA CB HB3 109.470 3.000
TNR CA CB O1 109.470 3.000
TNR HB2 CB HB3 107.900 3.000
TNR HB2 CB O1 109.470 3.000
TNR HB3 CB O1 109.470 3.000
TNR CB O1 C1 111.800 3.000
TNR O1 C1 HC1 109.470 3.000
TNR O1 C1 O5 109.470 3.000
TNR O1 C1 C2 109.470 3.000
TNR HC1 C1 O5 109.470 3.000
TNR HC1 C1 C2 108.340 3.000
TNR O5 C1 C2 109.470 3.000
TNR C1 O5 C5 111.800 3.000
TNR O5 C5 HC5 109.470 3.000
TNR O5 C5 C6 109.470 3.000
TNR O5 C5 C4 109.470 3.000
TNR HC5 C5 C6 108.340 3.000
TNR HC5 C5 C4 108.340 3.000
TNR C6 C5 C4 111.000 3.000
TNR C5 C6 HC61 109.470 3.000
TNR C5 C6 HC62 109.470 3.000
TNR C5 C6 O6 109.470 3.000
TNR HC61 C6 HC62 107.900 3.000
TNR HC61 C6 O6 109.470 3.000
TNR HC62 C6 O6 109.470 3.000
TNR C6 O6 HO6 109.470 3.000
TNR C5 C4 HC4 108.340 3.000
TNR C5 C4 O4 109.470 3.000
TNR C5 C4 C3 111.000 3.000
TNR HC4 C4 O4 109.470 3.000
TNR HC4 C4 C3 108.340 3.000
TNR O4 C4 C3 109.470 3.000
TNR C4 O4 HO4 109.470 3.000
TNR C4 C3 HC3 108.340 3.000
TNR C4 C3 O3 109.470 3.000
TNR C4 C3 C2 111.000 3.000
TNR HC3 C3 O3 109.470 3.000
TNR HC3 C3 C2 108.340 3.000
TNR O3 C3 C2 109.470 3.000
TNR C3 O3 HO3 109.470 3.000
TNR C3 C2 HC2 108.340 3.000
TNR C3 C2 N2 110.000 3.000
TNR C3 C2 C1 111.000 3.000
TNR HC2 C2 N2 108.550 3.000
TNR HC2 C2 C1 108.340 3.000
TNR N2 C2 C1 110.000 3.000
TNR C2 N2 HN20 118.500 3.000
TNR C2 N2 C7 121.500 3.000
TNR HN20 N2 C7 120.000 3.000
TNR N2 C7 C8 116.500 3.000
TNR N2 C7 O7 123.000 3.000
TNR C8 C7 O7 123.000 3.000
TNR C7 C8 HC83 109.470 3.000
TNR C7 C8 HC82 109.470 3.000
TNR C7 C8 HC81 109.470 3.000
TNR HC83 C8 HC82 109.470 3.000
TNR HC83 C8 HC81 109.470 3.000
TNR HC82 C8 HC81 109.470 3.000
TNR CA C OXT 118.500 3.000
TNR CA C O 118.500 3.000
TNR OXT C O 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
TNR var_1 HN2 N CA C 175.000 20.000 1
TNR var_2 N CA CB O1 -60.007 20.000 3
TNR var_3 CA CB O1 C1 179.982 20.000 1
TNR var_4 CB O1 C1 O5 60.012 20.000 1
TNR var_5 O1 C1 C2 C3 -60.000 20.000 3
TNR var_6 O1 C1 O5 C5 60.000 20.000 1
TNR var_7 C1 O5 C5 C4 60.000 20.000 1
TNR var_8 O5 C5 C6 O6 59.746 20.000 3
TNR var_9 C5 C6 O6 HO6 179.978 20.000 1
TNR var_10 O5 C5 C4 C3 -60.000 20.000 3
TNR var_11 C5 C4 O4 HO4 60.415 20.000 1
TNR var_12 C5 C4 C3 C2 60.000 20.000 3
TNR var_13 C4 C3 O3 HO3 60.748 20.000 1
TNR var_14 C4 C3 C2 N2 180.000 20.000 3
TNR var_15 C3 C2 N2 C7 -150.132 20.000 3
TNR CONST_1 C2 N2 C7 O7 0.000 0.000 0
TNR var_16 N2 C7 C8 HC81 179.992 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
TNR chir_01 CA C N CB negativ
TNR chir_02 C1 O1 C2 O5 positiv
TNR chir_03 C2 C1 N2 C3 positiv
TNR chir_04 C3 C2 O3 C4 negativ
TNR chir_05 C4 C3 O4 C5 negativ
TNR chir_06 C5 C4 O5 C6 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
TNR plan-1 C 0.020
TNR plan-1 OXT 0.020
TNR plan-1 O 0.020
TNR plan-1 CA 0.020
TNR plan-2 N 0.020
TNR plan-2 CA 0.020
TNR plan-2 HN1 0.020
TNR plan-2 HN2 0.020
TNR plan-3 N2 0.020
TNR plan-3 C2 0.020
TNR plan-3 C7 0.020
TNR plan-3 HN20 0.020
TNR plan-4 C7 0.020
TNR plan-4 N2 0.020
TNR plan-4 C8 0.020
TNR plan-4 O7 0.020
TNR plan-4 HN20 0.020
# ------------------------------------------------------
|
