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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
QSI QSI '5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADE' non-polymer 54 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QSI
#
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
QSI O2S O OS 0.000 0.000 0.000 0.000
QSI S S ST 0.000 -1.161 0.785 -0.243
QSI O1S O OS 0.000 -1.217 1.930 -1.082
QSI N10 N NH1 0.000 -1.681 1.290 1.246
QSI HN0 H H 0.000 -1.846 2.271 1.416
QSI C C C 0.000 -1.883 0.393 2.231
QSI O O O 0.000 -1.683 -0.786 2.026
QSI CA C CH1 0.000 -2.355 0.853 3.584
QSI HA H H 0.000 -2.969 1.757 3.469
QSI CB C CH2 0.000 -1.146 1.166 4.467
QSI HB1 H H 0.000 -0.550 1.954 4.001
QSI HB2 H H 0.000 -0.536 0.268 4.580
QSI CG C CH2 0.000 -1.628 1.634 5.843
QSI HG1 H H 0.000 -2.224 0.846 6.307
QSI HG2 H H 0.000 -2.239 2.532 5.728
QSI CD C C 0.000 -0.437 1.943 6.713
QSI NE2 N NH2 0.000 -0.620 2.375 7.977
QSI HN22 H H 0.000 -1.556 2.494 8.346
QSI HN21 H H 0.000 0.177 2.584 8.566
QSI OE1 O O 0.000 0.685 1.804 6.276
QSI N N NH2 0.000 -3.157 -0.207 4.209
QSI HN2 H H 0.000 -3.393 -1.044 3.689
QSI HN1 H H 0.000 -3.480 -0.108 5.164
QSI "O5'" O O2 0.000 -2.205 -0.179 -0.787
QSI "C5'" C CH2 0.000 -3.148 0.604 -1.520
QSI "H5'1" H H 0.000 -2.635 1.121 -2.333
QSI "H5'2" H H 0.000 -3.605 1.338 -0.854
QSI "C4'" C CH1 0.000 -4.230 -0.308 -2.096
QSI "H4'" H H 0.000 -3.774 -1.058 -2.758
QSI "C3'" C CH1 0.000 -5.257 0.528 -2.884
QSI "H3'" H H 0.000 -5.014 1.598 -2.815
QSI "O3'" O OH1 0.000 -5.307 0.115 -4.251
QSI HO3 H H 0.000 -5.998 0.610 -4.712
QSI "C2'" C CH1 0.000 -6.605 0.232 -2.177
QSI "H2'" H H 0.000 -6.848 1.021 -1.451
QSI "O2'" O OH1 0.000 -7.657 0.076 -3.132
QSI HO2 H H 0.000 -7.825 0.924 -3.566
QSI "C1'" C CH1 0.000 -6.308 -1.108 -1.458
QSI "H1'" H H 0.000 -6.407 -1.951 -2.156
QSI "O4'" O O2 0.000 -4.937 -0.962 -1.030
QSI N9 N NR5 0.000 -7.193 -1.286 -0.306
QSI C8 C CR15 0.000 -6.984 -0.806 0.953
QSI H8 H H 0.000 -6.124 -0.223 1.261
QSI N7 N NRD5 0.000 -7.971 -1.149 1.730
QSI C5 C CR56 0.000 -8.871 -1.873 1.021
QSI C4 C CR56 0.000 -8.385 -1.964 -0.295
QSI C6 C CR6 0.000 -10.096 -2.492 1.321
QSI N6 N NH2 0.000 -10.627 -2.430 2.597
QSI HN62 H H 0.000 -10.138 -1.935 3.336
QSI HN61 H H 0.000 -11.513 -2.880 2.809
QSI N1 N NRD6 0.000 -10.733 -3.137 0.350
QSI C2 C CR16 0.000 -10.235 -3.201 -0.872
QSI H2 H H 0.000 -10.787 -3.739 -1.633
QSI N3 N NRD6 0.000 -9.091 -2.636 -1.198
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
QSI O2S n/a S START
QSI S O2S "O5'" .
QSI O1S S . .
QSI N10 S C .
QSI HN0 N10 . .
QSI C N10 CA .
QSI O C . .
QSI CA C N .
QSI HA CA . .
QSI CB CA CG .
QSI HB1 CB . .
QSI HB2 CB . .
QSI CG CB CD .
QSI HG1 CG . .
QSI HG2 CG . .
QSI CD CG OE1 .
QSI NE2 CD HN21 .
QSI HN22 NE2 . .
QSI HN21 NE2 . .
QSI OE1 CD . .
QSI N CA HN1 .
QSI HN2 N . .
QSI HN1 N . .
QSI "O5'" S "C5'" .
QSI "C5'" "O5'" "C4'" .
QSI "H5'1" "C5'" . .
QSI "H5'2" "C5'" . .
QSI "C4'" "C5'" "C3'" .
QSI "H4'" "C4'" . .
QSI "C3'" "C4'" "C2'" .
QSI "H3'" "C3'" . .
QSI "O3'" "C3'" HO3 .
QSI HO3 "O3'" . .
QSI "C2'" "C3'" "C1'" .
QSI "H2'" "C2'" . .
QSI "O2'" "C2'" HO2 .
QSI HO2 "O2'" . .
QSI "C1'" "C2'" N9 .
QSI "H1'" "C1'" . .
QSI "O4'" "C1'" . .
QSI N9 "C1'" C8 .
QSI C8 N9 N7 .
QSI H8 C8 . .
QSI N7 C8 C5 .
QSI C5 N7 C6 .
QSI C4 C5 . .
QSI C6 C5 N1 .
QSI N6 C6 HN61 .
QSI HN62 N6 . .
QSI HN61 N6 . .
QSI N1 C6 C2 .
QSI C2 N1 N3 .
QSI H2 C2 . .
QSI N3 C2 . END
QSI "C4'" "O4'" . ADD
QSI N9 C4 . ADD
QSI C4 N3 . 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
QSI N CA single 1.450 0.020
QSI HN1 N single 1.010 0.020
QSI HN2 N single 1.010 0.020
QSI CB CA single 1.524 0.020
QSI CA C single 1.500 0.020
QSI HA CA single 1.099 0.020
QSI CG CB single 1.524 0.020
QSI HB1 CB single 1.092 0.020
QSI HB2 CB single 1.092 0.020
QSI CD CG single 1.510 0.020
QSI HG1 CG single 1.092 0.020
QSI HG2 CG single 1.092 0.020
QSI OE1 CD double 1.220 0.020
QSI NE2 CD single 1.332 0.020
QSI HN21 NE2 single 1.010 0.020
QSI HN22 NE2 single 1.010 0.020
QSI O C double 1.220 0.020
QSI C N10 single 1.330 0.020
QSI N10 S single 1.600 0.020
QSI HN0 N10 single 1.010 0.020
QSI O1S S double 1.436 0.020
QSI S O2S double 1.436 0.020
QSI "O5'" S single 1.535 0.020
QSI "C5'" "O5'" single 1.426 0.020
QSI "C4'" "C5'" single 1.524 0.020
QSI "H5'1" "C5'" single 1.092 0.020
QSI "H5'2" "C5'" single 1.092 0.020
QSI "C4'" "O4'" single 1.426 0.020
QSI "C3'" "C4'" single 1.524 0.020
QSI "H4'" "C4'" single 1.099 0.020
QSI "O4'" "C1'" single 1.426 0.020
QSI N9 "C1'" single 1.485 0.020
QSI "C1'" "C2'" single 1.524 0.020
QSI "H1'" "C1'" single 1.099 0.020
QSI N9 C4 single 1.337 0.020
QSI C8 N9 single 1.337 0.020
QSI C4 N3 single 1.355 0.020
QSI C4 C5 double 1.490 0.020
QSI N3 C2 double 1.337 0.020
QSI C2 N1 single 1.337 0.020
QSI H2 C2 single 1.083 0.020
QSI N1 C6 double 1.350 0.020
QSI N6 C6 single 1.355 0.020
QSI C6 C5 single 1.490 0.020
QSI HN61 N6 single 1.010 0.020
QSI HN62 N6 single 1.010 0.020
QSI C5 N7 single 1.350 0.020
QSI N7 C8 double 1.350 0.020
QSI H8 C8 single 1.083 0.020
QSI "O2'" "C2'" single 1.432 0.020
QSI "C2'" "C3'" single 1.524 0.020
QSI "H2'" "C2'" single 1.099 0.020
QSI HO2 "O2'" single 0.967 0.020
QSI "O3'" "C3'" single 1.432 0.020
QSI "H3'" "C3'" single 1.099 0.020
QSI HO3 "O3'" single 0.967 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
QSI O2S S O1S 109.500 3.000
QSI O2S S N10 109.500 3.000
QSI O2S S "O5'" 109.500 3.000
QSI O1S S N10 109.500 3.000
QSI O1S S "O5'" 109.500 3.000
QSI N10 S "O5'" 109.500 3.000
QSI S N10 HN0 120.000 3.000
QSI S N10 C 120.000 3.000
QSI HN0 N10 C 120.000 3.000
QSI N10 C O 123.000 3.000
QSI N10 C CA 116.500 3.000
QSI O C CA 120.500 3.000
QSI C CA HA 108.810 3.000
QSI C CA CB 109.470 3.000
QSI C CA N 109.470 3.000
QSI HA CA CB 108.340 3.000
QSI HA CA N 109.470 3.000
QSI CB CA N 109.470 3.000
QSI CA CB HB1 109.470 3.000
QSI CA CB HB2 109.470 3.000
QSI CA CB CG 111.000 3.000
QSI HB1 CB HB2 107.900 3.000
QSI HB1 CB CG 109.470 3.000
QSI HB2 CB CG 109.470 3.000
QSI CB CG HG1 109.470 3.000
QSI CB CG HG2 109.470 3.000
QSI CB CG CD 109.470 3.000
QSI HG1 CG HG2 107.900 3.000
QSI HG1 CG CD 109.470 3.000
QSI HG2 CG CD 109.470 3.000
QSI CG CD NE2 116.500 3.000
QSI CG CD OE1 120.500 3.000
QSI NE2 CD OE1 123.000 3.000
QSI CD NE2 HN22 120.000 3.000
QSI CD NE2 HN21 120.000 3.000
QSI HN22 NE2 HN21 120.000 3.000
QSI CA N HN2 120.000 3.000
QSI CA N HN1 120.000 3.000
QSI HN2 N HN1 120.000 3.000
QSI S "O5'" "C5'" 120.000 3.000
QSI "O5'" "C5'" "H5'1" 109.470 3.000
QSI "O5'" "C5'" "H5'2" 109.470 3.000
QSI "O5'" "C5'" "C4'" 109.470 3.000
QSI "H5'1" "C5'" "H5'2" 107.900 3.000
QSI "H5'1" "C5'" "C4'" 109.470 3.000
QSI "H5'2" "C5'" "C4'" 109.470 3.000
QSI "C5'" "C4'" "H4'" 108.340 3.000
QSI "C5'" "C4'" "C3'" 111.000 3.000
QSI "C5'" "C4'" "O4'" 109.470 3.000
QSI "H4'" "C4'" "C3'" 108.340 3.000
QSI "H4'" "C4'" "O4'" 109.470 3.000
QSI "C3'" "C4'" "O4'" 109.470 3.000
QSI "C4'" "C3'" "H3'" 108.340 3.000
QSI "C4'" "C3'" "O3'" 109.470 3.000
QSI "C4'" "C3'" "C2'" 111.000 3.000
QSI "H3'" "C3'" "O3'" 109.470 3.000
QSI "H3'" "C3'" "C2'" 108.340 3.000
QSI "O3'" "C3'" "C2'" 109.470 3.000
QSI "C3'" "O3'" HO3 109.470 3.000
QSI "C3'" "C2'" "H2'" 108.340 3.000
QSI "C3'" "C2'" "O2'" 109.470 3.000
QSI "C3'" "C2'" "C1'" 111.000 3.000
QSI "H2'" "C2'" "O2'" 109.470 3.000
QSI "H2'" "C2'" "C1'" 108.340 3.000
QSI "O2'" "C2'" "C1'" 109.470 3.000
QSI "C2'" "O2'" HO2 109.470 3.000
QSI "C2'" "C1'" "H1'" 108.340 3.000
QSI "C2'" "C1'" "O4'" 109.470 3.000
QSI "C2'" "C1'" N9 109.470 3.000
QSI "H1'" "C1'" "O4'" 109.470 3.000
QSI "H1'" "C1'" N9 109.470 3.000
QSI "O4'" "C1'" N9 109.470 3.000
QSI "C1'" "O4'" "C4'" 111.800 3.000
QSI "C1'" N9 C8 126.000 3.000
QSI "C1'" N9 C4 126.000 3.000
QSI C8 N9 C4 108.000 3.000
QSI N9 C8 H8 126.000 3.000
QSI N9 C8 N7 108.000 3.000
QSI H8 C8 N7 126.000 3.000
QSI C8 N7 C5 108.000 3.000
QSI N7 C5 C4 108.000 3.000
QSI N7 C5 C6 132.000 3.000
QSI C4 C5 C6 120.000 3.000
QSI C5 C4 N9 108.000 3.000
QSI C5 C4 N3 120.000 3.000
QSI N9 C4 N3 132.000 3.000
QSI C5 C6 N6 120.000 3.000
QSI C5 C6 N1 120.000 3.000
QSI N6 C6 N1 120.000 3.000
QSI C6 N6 HN62 120.000 3.000
QSI C6 N6 HN61 120.000 3.000
QSI HN62 N6 HN61 120.000 3.000
QSI C6 N1 C2 120.000 3.000
QSI N1 C2 H2 120.000 3.000
QSI N1 C2 N3 120.000 3.000
QSI H2 C2 N3 120.000 3.000
QSI C2 N3 C4 120.000 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
QSI var_1 O2S S N10 C -52.617 20.000 1
QSI CONST_1 S N10 C CA 180.000 0.000 0
QSI var_2 N10 C CA N 149.958 20.000 3
QSI var_3 C CA CB CG 179.972 20.000 3
QSI var_4 CA CB CG CD 179.992 20.000 3
QSI var_5 CB CG CD OE1 0.088 20.000 3
QSI CONST_2 CG CD NE2 HN21 180.000 0.000 0
QSI var_6 C CA N HN1 173.813 20.000 1
QSI var_7 O2S S "O5'" "C5'" -157.411 20.000 1
QSI var_8 S "O5'" "C5'" "C4'" -179.968 20.000 1
QSI var_9 "O5'" "C5'" "C4'" "C3'" 179.727 20.000 3
QSI var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
QSI var_11 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
QSI var_12 "C4'" "C3'" "O3'" HO3 176.207 20.000 1
QSI var_13 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
QSI var_14 "C3'" "C2'" "O2'" HO2 -67.364 20.000 1
QSI var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
QSI var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
QSI var_17 "C2'" "C1'" N9 C8 -85.686 20.000 1
QSI CONST_3 "C1'" N9 C4 C5 180.000 0.000 0
QSI CONST_4 "C1'" N9 C8 N7 180.000 0.000 0
QSI CONST_5 N9 C8 N7 C5 0.000 0.000 0
QSI CONST_6 C8 N7 C5 C6 180.000 0.000 0
QSI CONST_7 N7 C5 C4 N9 0.000 0.000 0
QSI CONST_8 C5 C4 N3 C2 0.000 0.000 0
QSI CONST_9 N7 C5 C6 N1 180.000 0.000 0
QSI CONST_10 C5 C6 N6 HN61 -179.929 0.000 0
QSI CONST_11 C5 C6 N1 C2 0.000 0.000 0
QSI CONST_12 C6 N1 C2 N3 0.000 0.000 0
QSI CONST_13 N1 C2 N3 C4 0.000 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
QSI chir_01 CA N CB C negativ
QSI chir_02 S N10 O1S O2S negativ
QSI chir_03 "C4'" "C5'" "O4'" "C3'" negativ
QSI chir_04 "C1'" "O4'" N9 "C2'" negativ
QSI chir_05 "C2'" "C1'" "O2'" "C3'" positiv
QSI chir_06 "C3'" "C4'" "C2'" "O3'" 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
QSI plan-1 N 0.020
QSI plan-1 CA 0.020
QSI plan-1 HN1 0.020
QSI plan-1 HN2 0.020
QSI plan-2 CD 0.020
QSI plan-2 CG 0.020
QSI plan-2 OE1 0.020
QSI plan-2 NE2 0.020
QSI plan-2 HN22 0.020
QSI plan-2 HN21 0.020
QSI plan-3 NE2 0.020
QSI plan-3 CD 0.020
QSI plan-3 HN21 0.020
QSI plan-3 HN22 0.020
QSI plan-4 C 0.020
QSI plan-4 CA 0.020
QSI plan-4 O 0.020
QSI plan-4 N10 0.020
QSI plan-4 HN0 0.020
QSI plan-5 N10 0.020
QSI plan-5 C 0.020
QSI plan-5 S 0.020
QSI plan-5 HN0 0.020
QSI plan-6 N9 0.020
QSI plan-6 "C1'" 0.020
QSI plan-6 C4 0.020
QSI plan-6 C8 0.020
QSI plan-6 N7 0.020
QSI plan-6 N3 0.020
QSI plan-6 C5 0.020
QSI plan-6 C2 0.020
QSI plan-6 N1 0.020
QSI plan-6 C6 0.020
QSI plan-6 H2 0.020
QSI plan-6 N6 0.020
QSI plan-6 H8 0.020
QSI plan-6 HN62 0.020
QSI plan-6 HN61 0.020
QSI plan-7 N6 0.020
QSI plan-7 C6 0.020
QSI plan-7 HN61 0.020
QSI plan-7 HN62 0.020
# ------------------------------------------------------
|
