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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
GPL GPL '. ' peptide 58 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPL
#
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
GPL N N NH2 0.000 0.000 0.000 0.000
GPL HN10 H H 0.000 -0.092 -0.937 0.361
GPL HN20 H H 0.000 0.167 0.153 -0.983
GPL CA C CH1 0.000 -0.107 1.126 0.892
GPL HA H H 0.000 0.869 1.626 0.962
GPL CB C CH2 0.000 -1.160 2.137 0.433
GPL HB2 H H 0.000 -0.812 2.544 -0.519
GPL HB3 H H 0.000 -1.181 2.932 1.181
GPL CG C CH2 0.000 -2.570 1.558 0.259
GPL HG2 H H 0.000 -2.891 1.178 1.231
GPL HG3 H H 0.000 -2.500 0.729 -0.449
GPL CD C CH2 0.000 -3.586 2.584 -0.252
GPL HD2 H H 0.000 -3.248 2.925 -1.233
GPL HD3 H H 0.000 -3.585 3.426 0.444
GPL CE C CH2 0.000 -5.002 2.017 -0.367
GPL HE2 H H 0.000 -5.301 1.644 0.615
GPL HE3 H H 0.000 -4.980 1.188 -1.078
GPL NZ N NH1 0.000 -5.957 3.021 -0.819
GPL HNZ H H 0.000 -5.715 4.002 -0.814
GPL P P P 0.000 -7.448 2.521 -1.341
GPL O1P O O 0.000 -7.468 1.582 -2.518
GPL O2P O OH1 0.000 -8.299 3.871 -1.647
GPL HOP2 H H 0.000 -8.816 3.948 -2.464
GPL "O5'" O O2 0.000 -8.250 1.907 -0.066
GPL "C5'" C CH2 0.000 -8.519 2.715 1.067
GPL "H5'1" H H 0.000 -9.126 3.573 0.771
GPL "H5'2" H H 0.000 -7.580 3.067 1.499
GPL "C4'" C CH1 0.000 -9.275 1.888 2.097
GPL "H4'" H H 0.000 -10.203 1.501 1.652
GPL "C3'" C CH1 0.000 -9.602 2.672 3.364
GPL "H3'" H H 0.000 -9.734 3.744 3.161
GPL "O3'" O OH1 0.000 -10.759 2.099 3.973
GPL "HO3'" H H 0.000 -11.526 2.238 3.401
GPL "C2'" C CH1 0.000 -8.388 2.404 4.232
GPL "H2'" H H 0.000 -7.552 3.045 3.919
GPL "O2'" O OH1 0.000 -8.644 2.581 5.610
GPL "HO2'" H H 0.000 -9.121 1.812 5.946
GPL "C1'" C CH1 0.000 -8.090 0.952 3.893
GPL "H1'" H H 0.000 -8.736 0.303 4.501
GPL "O4'" O O2 0.000 -8.434 0.785 2.503
GPL N9 N NR5 0.000 -6.696 0.566 4.105
GPL C4 C CR56 0.000 -6.229 -0.453 4.884
GPL C5 C CR56 0.000 -4.863 -0.404 4.750
GPL N7 N NRD5 0.000 -4.465 0.604 3.922
GPL C8 C CR15 0.000 -5.595 1.172 3.548
GPL H8 H H 0.000 -5.649 2.021 2.877
GPL N3 N NRD6 0.000 -6.983 -1.306 5.613
GPL C2 C CR6 0.000 -6.267 -2.194 6.270
GPL N2 N NH2 0.000 -6.844 -3.147 7.068
GPL HN22 H H 0.000 -7.851 -3.186 7.169
GPL HN21 H H 0.000 -6.267 -3.817 7.561
GPL N1 N NR16 0.000 -4.854 -2.233 6.203
GPL HN1 H H 0.000 -4.370 -2.969 6.755
GPL C6 C CR6 0.000 -4.054 -1.360 5.454
GPL O6 O O 0.000 -2.831 -1.392 5.396
GPL C C C 0.000 -0.479 0.565 2.251
GPL O O OC -0.500 -0.750 -0.633 2.488
GPL OXT O OC -0.500 -0.531 1.459 3.125
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
GPL N n/a CA START
GPL HN10 N . .
GPL HN20 N . .
GPL CA N C .
GPL HA CA . .
GPL CB CA CG .
GPL HB2 CB . .
GPL HB3 CB . .
GPL CG CB CD .
GPL HG2 CG . .
GPL HG3 CG . .
GPL CD CG CE .
GPL HD2 CD . .
GPL HD3 CD . .
GPL CE CD NZ .
GPL HE2 CE . .
GPL HE3 CE . .
GPL NZ CE P .
GPL HNZ NZ . .
GPL P NZ "O5'" .
GPL O1P P . .
GPL O2P P HOP2 .
GPL HOP2 O2P . .
GPL "O5'" P "C5'" .
GPL "C5'" "O5'" "C4'" .
GPL "H5'1" "C5'" . .
GPL "H5'2" "C5'" . .
GPL "C4'" "C5'" "C3'" .
GPL "H4'" "C4'" . .
GPL "C3'" "C4'" "C2'" .
GPL "H3'" "C3'" . .
GPL "O3'" "C3'" "HO3'" .
GPL "HO3'" "O3'" . .
GPL "C2'" "C3'" "C1'" .
GPL "H2'" "C2'" . .
GPL "O2'" "C2'" "HO2'" .
GPL "HO2'" "O2'" . .
GPL "C1'" "C2'" N9 .
GPL "H1'" "C1'" . .
GPL "O4'" "C1'" . .
GPL N9 "C1'" C4 .
GPL C4 N9 N3 .
GPL C5 C4 N7 .
GPL N7 C5 C8 .
GPL C8 N7 H8 .
GPL H8 C8 . .
GPL N3 C4 C2 .
GPL C2 N3 N1 .
GPL N2 C2 HN21 .
GPL HN22 N2 . .
GPL HN21 N2 . .
GPL N1 C2 C6 .
GPL HN1 N1 . .
GPL C6 N1 O6 .
GPL O6 C6 . .
GPL C CA . END
GPL O C . .
GPL OXT C . .
GPL "C4'" "O4'" . ADD
GPL N9 C8 . ADD
GPL C5 C6 . 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
GPL O1P P double 1.480 0.020
GPL O2P P single 1.610 0.020
GPL "O5'" P single 1.610 0.020
GPL P NZ single 1.750 0.020
GPL HOP2 O2P single 0.967 0.020
GPL "C5'" "O5'" single 1.426 0.020
GPL "C4'" "C5'" single 1.524 0.020
GPL "H5'1" "C5'" single 1.092 0.020
GPL "H5'2" "C5'" single 1.092 0.020
GPL "C4'" "O4'" single 1.426 0.020
GPL "C3'" "C4'" single 1.524 0.020
GPL "H4'" "C4'" single 1.099 0.020
GPL "O4'" "C1'" single 1.426 0.020
GPL "O3'" "C3'" single 1.432 0.020
GPL "C2'" "C3'" single 1.524 0.020
GPL "H3'" "C3'" single 1.099 0.020
GPL "HO3'" "O3'" single 0.967 0.020
GPL "O2'" "C2'" single 1.432 0.020
GPL "C1'" "C2'" single 1.524 0.020
GPL "H2'" "C2'" single 1.099 0.020
GPL "HO2'" "O2'" single 0.967 0.020
GPL N9 "C1'" single 1.485 0.020
GPL "H1'" "C1'" single 1.099 0.020
GPL N9 C8 single 1.337 0.020
GPL C4 N9 single 1.337 0.020
GPL C8 N7 double 1.350 0.020
GPL H8 C8 single 1.083 0.020
GPL N7 C5 single 1.350 0.020
GPL C5 C6 single 1.490 0.020
GPL C5 C4 double 1.490 0.020
GPL O6 C6 double 1.250 0.020
GPL C6 N1 single 1.337 0.020
GPL N1 C2 single 1.337 0.020
GPL N2 C2 single 1.355 0.020
GPL C2 N3 double 1.350 0.020
GPL N3 C4 single 1.355 0.020
GPL CA N single 1.450 0.020
GPL CB CA single 1.524 0.020
GPL C CA single 1.500 0.020
GPL HA CA single 1.099 0.020
GPL CG CB single 1.524 0.020
GPL HB2 CB single 1.092 0.020
GPL HB3 CB single 1.092 0.020
GPL CD CG single 1.524 0.020
GPL HG2 CG single 1.092 0.020
GPL HG3 CG single 1.092 0.020
GPL CE CD single 1.524 0.020
GPL HD2 CD single 1.092 0.020
GPL HD3 CD single 1.092 0.020
GPL NZ CE single 1.450 0.020
GPL HE2 CE single 1.092 0.020
GPL HE3 CE single 1.092 0.020
GPL O C deloc 1.250 0.020
GPL OXT C deloc 1.250 0.020
GPL HN1 N1 single 1.040 0.020
GPL HN21 N2 single 1.010 0.020
GPL HN22 N2 single 1.010 0.020
GPL HN10 N single 1.010 0.020
GPL HN20 N single 1.010 0.020
GPL HNZ NZ 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
GPL HN10 N HN20 120.000 3.000
GPL HN10 N CA 120.000 3.000
GPL HN20 N CA 120.000 3.000
GPL N CA HA 109.470 3.000
GPL N CA CB 109.470 3.000
GPL N CA C 109.470 3.000
GPL HA CA CB 108.340 3.000
GPL HA CA C 108.810 3.000
GPL CB CA C 109.470 3.000
GPL CA CB HB2 109.470 3.000
GPL CA CB HB3 109.470 3.000
GPL CA CB CG 111.000 3.000
GPL HB2 CB HB3 107.900 3.000
GPL HB2 CB CG 109.470 3.000
GPL HB3 CB CG 109.470 3.000
GPL CB CG HG2 109.470 3.000
GPL CB CG HG3 109.470 3.000
GPL CB CG CD 111.000 3.000
GPL HG2 CG HG3 107.900 3.000
GPL HG2 CG CD 109.470 3.000
GPL HG3 CG CD 109.470 3.000
GPL CG CD HD2 109.470 3.000
GPL CG CD HD3 109.470 3.000
GPL CG CD CE 111.000 3.000
GPL HD2 CD HD3 107.900 3.000
GPL HD2 CD CE 109.470 3.000
GPL HD3 CD CE 109.470 3.000
GPL CD CE HE2 109.470 3.000
GPL CD CE HE3 109.470 3.000
GPL CD CE NZ 112.000 3.000
GPL HE2 CE HE3 107.900 3.000
GPL HE2 CE NZ 109.470 3.000
GPL HE3 CE NZ 109.470 3.000
GPL CE NZ HNZ 118.500 3.000
GPL CE NZ P 120.000 3.000
GPL HNZ NZ P 120.000 3.000
GPL NZ P O1P 109.500 3.000
GPL NZ P O2P 109.500 3.000
GPL NZ P "O5'" 109.500 3.000
GPL O1P P O2P 109.500 3.000
GPL O1P P "O5'" 109.500 3.000
GPL O2P P "O5'" 109.500 3.000
GPL P O2P HOP2 120.000 3.000
GPL P "O5'" "C5'" 120.500 3.000
GPL "O5'" "C5'" "H5'1" 109.470 3.000
GPL "O5'" "C5'" "H5'2" 109.470 3.000
GPL "O5'" "C5'" "C4'" 109.470 3.000
GPL "H5'1" "C5'" "H5'2" 107.900 3.000
GPL "H5'1" "C5'" "C4'" 109.470 3.000
GPL "H5'2" "C5'" "C4'" 109.470 3.000
GPL "C5'" "C4'" "H4'" 108.340 3.000
GPL "C5'" "C4'" "C3'" 111.000 3.000
GPL "C5'" "C4'" "O4'" 109.470 3.000
GPL "H4'" "C4'" "C3'" 108.340 3.000
GPL "H4'" "C4'" "O4'" 109.470 3.000
GPL "C3'" "C4'" "O4'" 109.470 3.000
GPL "C4'" "C3'" "H3'" 108.340 3.000
GPL "C4'" "C3'" "O3'" 109.470 3.000
GPL "C4'" "C3'" "C2'" 111.000 3.000
GPL "H3'" "C3'" "O3'" 109.470 3.000
GPL "H3'" "C3'" "C2'" 108.340 3.000
GPL "O3'" "C3'" "C2'" 109.470 3.000
GPL "C3'" "O3'" "HO3'" 109.470 3.000
GPL "C3'" "C2'" "H2'" 108.340 3.000
GPL "C3'" "C2'" "O2'" 109.470 3.000
GPL "C3'" "C2'" "C1'" 111.000 3.000
GPL "H2'" "C2'" "O2'" 109.470 3.000
GPL "H2'" "C2'" "C1'" 108.340 3.000
GPL "O2'" "C2'" "C1'" 109.470 3.000
GPL "C2'" "O2'" "HO2'" 109.470 3.000
GPL "C2'" "C1'" "H1'" 108.340 3.000
GPL "C2'" "C1'" "O4'" 109.470 3.000
GPL "C2'" "C1'" N9 109.470 3.000
GPL "H1'" "C1'" "O4'" 109.470 3.000
GPL "H1'" "C1'" N9 109.470 3.000
GPL "O4'" "C1'" N9 109.470 3.000
GPL "C1'" "O4'" "C4'" 111.800 3.000
GPL "C1'" N9 C4 126.000 3.000
GPL "C1'" N9 C8 126.000 3.000
GPL C4 N9 C8 108.000 3.000
GPL N9 C4 C5 108.000 3.000
GPL N9 C4 N3 132.000 3.000
GPL C5 C4 N3 120.000 3.000
GPL C4 C5 N7 108.000 3.000
GPL C4 C5 C6 120.000 3.000
GPL N7 C5 C6 132.000 3.000
GPL C5 N7 C8 108.000 3.000
GPL N7 C8 H8 126.000 3.000
GPL N7 C8 N9 108.000 3.000
GPL H8 C8 N9 126.000 3.000
GPL C4 N3 C2 120.000 3.000
GPL N3 C2 N2 120.000 3.000
GPL N3 C2 N1 120.000 3.000
GPL N2 C2 N1 120.000 3.000
GPL C2 N2 HN22 120.000 3.000
GPL C2 N2 HN21 120.000 3.000
GPL HN22 N2 HN21 120.000 3.000
GPL C2 N1 HN1 120.000 3.000
GPL C2 N1 C6 120.000 3.000
GPL HN1 N1 C6 120.000 3.000
GPL N1 C6 O6 120.000 3.000
GPL N1 C6 C5 120.000 3.000
GPL O6 C6 C5 120.000 3.000
GPL CA C O 118.500 3.000
GPL CA C OXT 118.500 3.000
GPL 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
GPL var_1 HN20 N CA C 175.000 20.000 1
GPL var_2 N CA CB CG 57.136 20.000 3
GPL var_3 CA CB CG CD -177.824 20.000 3
GPL var_4 CB CG CD CE -177.586 20.000 3
GPL var_5 CG CD CE NZ 178.394 20.000 3
GPL var_6 CD CE NZ P 165.841 20.000 3
GPL var_7 CE NZ P "O5'" 66.795 20.000 1
GPL var_8 NZ P O2P HOP2 134.411 20.000 1
GPL var_9 NZ P "O5'" "C5'" 60.024 20.000 1
GPL var_10 P "O5'" "C5'" "C4'" -179.995 20.000 1
GPL var_11 "O5'" "C5'" "C4'" "C3'" 179.541 20.000 3
GPL var_12 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
GPL var_13 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
GPL var_14 "C4'" "C3'" "O3'" "HO3'" -66.605 20.000 1
GPL var_15 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
GPL var_16 "C3'" "C2'" "O2'" "HO2'" 77.728 20.000 1
GPL var_17 "C3'" "C2'" "C1'" N9 150.000 20.000 3
GPL var_18 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
GPL var_19 "C2'" "C1'" N9 C4 123.943 20.000 1
GPL CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
GPL CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
GPL CONST_3 N9 C4 C5 N7 0.000 0.000 0
GPL CONST_4 C4 C5 C6 N1 0.000 0.000 0
GPL CONST_5 C4 C5 N7 C8 0.000 0.000 0
GPL CONST_6 C5 N7 C8 N9 0.000 0.000 0
GPL CONST_7 N9 C4 N3 C2 180.000 0.000 0
GPL CONST_8 C4 N3 C2 N1 0.000 0.000 0
GPL CONST_9 N3 C2 N2 HN21 180.000 0.000 0
GPL CONST_10 N3 C2 N1 C6 0.000 0.000 0
GPL CONST_11 C2 N1 C6 O6 180.000 0.000 0
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
GPL chir_01 "C4'" "C5'" "O4'" "C3'" negativ
GPL chir_02 "C3'" "C4'" "O3'" "C2'" negativ
GPL chir_03 "C2'" "C3'" "O2'" "C1'" negativ
GPL chir_04 "C1'" "O4'" "C2'" N9 positiv
GPL chir_05 CA N CB C 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
GPL plan-1 N9 0.020
GPL plan-1 "C1'" 0.020
GPL plan-1 C8 0.020
GPL plan-1 C4 0.020
GPL plan-1 N7 0.020
GPL plan-1 H8 0.020
GPL plan-1 C5 0.020
GPL plan-1 C6 0.020
GPL plan-1 N1 0.020
GPL plan-1 C2 0.020
GPL plan-1 N3 0.020
GPL plan-1 O6 0.020
GPL plan-1 HN1 0.020
GPL plan-1 N2 0.020
GPL plan-1 HN22 0.020
GPL plan-1 HN21 0.020
GPL plan-2 N2 0.020
GPL plan-2 C2 0.020
GPL plan-2 HN21 0.020
GPL plan-2 HN22 0.020
GPL plan-3 N 0.020
GPL plan-3 CA 0.020
GPL plan-3 HN10 0.020
GPL plan-3 HN20 0.020
GPL plan-4 NZ 0.020
GPL plan-4 P 0.020
GPL plan-4 CE 0.020
GPL plan-4 HNZ 0.020
GPL plan-5 C 0.020
GPL plan-5 CA 0.020
GPL plan-5 O 0.020
GPL plan-5 OXT 0.020
# ------------------------------------------------------
|
