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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
YSA YSA '5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSI' non-polymer 58 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YSA
#
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
YSA OAE O OS 0.000 0.000 0.000 0.000
YSA SBI S ST 0.000 -0.944 -1.059 -0.090
YSA OAD O OS 0.000 -0.673 -2.363 -0.584
YSA NAT N NH1 0.000 -2.186 -0.476 -1.016
YSA HAT H H 0.000 -2.553 -1.031 -1.776
YSA C C C 0.000 -2.709 0.739 -0.756
YSA O O O 0.000 -2.269 1.405 0.157
YSA CA C CH1 0.000 -3.840 1.269 -1.599
YSA HA H H 0.000 -4.544 0.455 -1.822
YSA N N NH2 0.000 -4.539 2.334 -0.866
YSA HN2 H H 0.000 -5.524 2.242 -0.645
YSA HN1 H H 0.000 -4.041 3.168 -0.577
YSA CB C CH2 0.000 -3.281 1.832 -2.907
YSA HB1 H H 0.000 -2.685 1.066 -3.407
YSA HB2 H H 0.000 -2.651 2.697 -2.690
YSA CG C CR6 0.000 -4.419 2.249 -3.801
YSA CD2 C CR16 0.000 -4.916 3.538 -3.729
YSA HD2 H H 0.000 -4.487 4.245 -3.030
YSA CE2 C CR16 0.000 -5.961 3.924 -4.548
YSA HE2 H H 0.000 -6.351 4.933 -4.490
YSA CZ C CR6 0.000 -6.510 3.017 -5.443
YSA OH O OH1 0.000 -7.536 3.394 -6.250
YSA HOH H H 0.000 -7.182 3.749 -7.076
YSA CE1 C CR16 0.000 -6.008 1.725 -5.514
YSA HE1 H H 0.000 -6.437 1.015 -6.210
YSA CD1 C CR16 0.000 -4.961 1.347 -4.697
YSA HD1 H H 0.000 -4.563 0.341 -4.759
YSA "O5'" O O2 0.000 -1.481 -1.254 1.321
YSA "C5'" C CH2 0.000 -2.296 -2.428 1.294
YSA "H5'1" H H 0.000 -1.692 -3.283 0.986
YSA "H5'2" H H 0.000 -3.113 -2.286 0.583
YSA "C4'" C CH1 0.000 -2.870 -2.682 2.689
YSA "H4'" H H 0.000 -2.056 -2.724 3.426
YSA "C3'" C CH1 0.000 -3.655 -4.009 2.699
YSA "H3'" H H 0.000 -3.673 -4.452 1.693
YSA "O3'" O OH1 0.000 -3.090 -4.925 3.638
YSA H3 H H 0.000 -3.631 -5.725 3.672
YSA "C2'" C CH1 0.000 -5.085 -3.596 3.134
YSA "H2'" H H 0.000 -5.740 -3.470 2.261
YSA "O2'" O OH1 0.000 -5.633 -4.549 4.049
YSA H1 H H 0.000 -5.782 -5.387 3.590
YSA "C1'" C CH1 0.000 -4.832 -2.238 3.836
YSA "H1'" H H 0.000 -4.486 -2.394 4.868
YSA "O4'" O O2 0.000 -3.791 -1.635 3.037
YSA N9 N NR5 0.000 -6.041 -1.411 3.817
YSA C4 C CR56 0.000 -7.036 -1.404 4.762
YSA N3 N NRD6 0.000 -7.246 -2.046 5.906
YSA C2 C CR16 0.000 -8.329 -1.811 6.619
YSA H2 H H 0.000 -8.472 -2.355 7.544
YSA N1 N NRD6 0.000 -9.245 -0.937 6.247
YSA C6 C CR6 0.000 -9.118 -0.243 5.120
YSA N6 N NH2 0.000 -10.084 0.671 4.738
YSA HN62 H H 0.000 -10.905 0.823 5.315
YSA HN61 H H 0.000 -9.982 1.199 3.877
YSA C5 C CR56 0.000 -7.979 -0.459 4.326
YSA N7 N NRD5 0.000 -7.525 0.046 3.153
YSA C8 C CR15 0.000 -6.388 -0.511 2.853
YSA H8 H H 0.000 -5.804 -0.292 1.968
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
YSA OAE n/a SBI START
YSA SBI OAE "O5'" .
YSA OAD SBI . .
YSA NAT SBI C .
YSA HAT NAT . .
YSA C NAT CA .
YSA O C . .
YSA CA C CB .
YSA HA CA . .
YSA N CA HN1 .
YSA HN2 N . .
YSA HN1 N . .
YSA CB CA CG .
YSA HB1 CB . .
YSA HB2 CB . .
YSA CG CB CD1 .
YSA CD2 CG CE2 .
YSA HD2 CD2 . .
YSA CE2 CD2 CZ .
YSA HE2 CE2 . .
YSA CZ CE2 CE1 .
YSA OH CZ HOH .
YSA HOH OH . .
YSA CE1 CZ HE1 .
YSA HE1 CE1 . .
YSA CD1 CG HD1 .
YSA HD1 CD1 . .
YSA "O5'" SBI "C5'" .
YSA "C5'" "O5'" "C4'" .
YSA "H5'1" "C5'" . .
YSA "H5'2" "C5'" . .
YSA "C4'" "C5'" "C3'" .
YSA "H4'" "C4'" . .
YSA "C3'" "C4'" "C2'" .
YSA "H3'" "C3'" . .
YSA "O3'" "C3'" H3 .
YSA H3 "O3'" . .
YSA "C2'" "C3'" "C1'" .
YSA "H2'" "C2'" . .
YSA "O2'" "C2'" H1 .
YSA H1 "O2'" . .
YSA "C1'" "C2'" N9 .
YSA "H1'" "C1'" . .
YSA "O4'" "C1'" . .
YSA N9 "C1'" C4 .
YSA C4 N9 N3 .
YSA N3 C4 C2 .
YSA C2 N3 N1 .
YSA H2 C2 . .
YSA N1 C2 C6 .
YSA C6 N1 C5 .
YSA N6 C6 HN61 .
YSA HN62 N6 . .
YSA HN61 N6 . .
YSA C5 C6 N7 .
YSA N7 C5 C8 .
YSA C8 N7 H8 .
YSA H8 C8 . END
YSA CD1 CE1 . ADD
YSA "C4'" "O4'" . ADD
YSA N9 C8 . ADD
YSA C5 C4 . 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
YSA CD1 CE1 double 1.390 0.020
YSA CD1 CG single 1.390 0.020
YSA HD1 CD1 single 1.083 0.020
YSA CE1 CZ single 1.390 0.020
YSA HE1 CE1 single 1.083 0.020
YSA OH CZ single 1.362 0.020
YSA CZ CE2 double 1.390 0.020
YSA HOH OH single 0.967 0.020
YSA CE2 CD2 single 1.390 0.020
YSA HE2 CE2 single 1.083 0.020
YSA CD2 CG double 1.390 0.020
YSA HD2 CD2 single 1.083 0.020
YSA CG CB single 1.511 0.020
YSA CB CA single 1.524 0.020
YSA HB1 CB single 1.092 0.020
YSA HB2 CB single 1.092 0.020
YSA N CA single 1.450 0.020
YSA CA C single 1.500 0.020
YSA HA CA single 1.099 0.020
YSA HN1 N single 1.010 0.020
YSA HN2 N single 1.010 0.020
YSA O C double 1.220 0.020
YSA C NAT single 1.330 0.020
YSA NAT SBI single 1.600 0.020
YSA HAT NAT single 1.010 0.020
YSA OAD SBI double 1.436 0.020
YSA SBI OAE double 1.436 0.020
YSA "O5'" SBI single 1.535 0.020
YSA "C5'" "O5'" single 1.426 0.020
YSA "C4'" "C5'" single 1.524 0.020
YSA "H5'1" "C5'" single 1.092 0.020
YSA "H5'2" "C5'" single 1.092 0.020
YSA "C4'" "O4'" single 1.426 0.020
YSA "C3'" "C4'" single 1.524 0.020
YSA "H4'" "C4'" single 1.099 0.020
YSA "O4'" "C1'" single 1.426 0.020
YSA "O3'" "C3'" single 1.432 0.020
YSA "C2'" "C3'" single 1.524 0.020
YSA "H3'" "C3'" single 1.099 0.020
YSA H3 "O3'" single 0.967 0.020
YSA "O2'" "C2'" single 1.432 0.020
YSA "C1'" "C2'" single 1.524 0.020
YSA "H2'" "C2'" single 1.099 0.020
YSA H1 "O2'" single 0.967 0.020
YSA N9 "C1'" single 1.485 0.020
YSA "H1'" "C1'" single 1.099 0.020
YSA N9 C8 single 1.337 0.020
YSA C4 N9 single 1.337 0.020
YSA C8 N7 double 1.350 0.020
YSA H8 C8 single 1.083 0.020
YSA N7 C5 single 1.350 0.020
YSA C5 C4 double 1.490 0.020
YSA C5 C6 single 1.490 0.020
YSA N3 C4 single 1.355 0.020
YSA C2 N3 double 1.337 0.020
YSA N1 C2 single 1.337 0.020
YSA H2 C2 single 1.083 0.020
YSA C6 N1 double 1.350 0.020
YSA N6 C6 single 1.355 0.020
YSA HN61 N6 single 1.010 0.020
YSA HN62 N6 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
YSA OAE SBI OAD 109.500 3.000
YSA OAE SBI NAT 109.500 3.000
YSA OAE SBI "O5'" 109.500 3.000
YSA OAD SBI NAT 109.500 3.000
YSA OAD SBI "O5'" 109.500 3.000
YSA NAT SBI "O5'" 109.500 3.000
YSA SBI NAT HAT 120.000 3.000
YSA SBI NAT C 120.000 3.000
YSA HAT NAT C 120.000 3.000
YSA NAT C O 123.000 3.000
YSA NAT C CA 116.500 3.000
YSA O C CA 120.500 3.000
YSA C CA HA 108.810 3.000
YSA C CA N 109.470 3.000
YSA C CA CB 109.470 3.000
YSA HA CA N 109.470 3.000
YSA HA CA CB 108.340 3.000
YSA N CA CB 109.470 3.000
YSA CA N HN2 120.000 3.000
YSA CA N HN1 120.000 3.000
YSA HN2 N HN1 120.000 3.000
YSA CA CB HB1 109.470 3.000
YSA CA CB HB2 109.470 3.000
YSA CA CB CG 109.470 3.000
YSA HB1 CB HB2 107.900 3.000
YSA HB1 CB CG 109.470 3.000
YSA HB2 CB CG 109.470 3.000
YSA CB CG CD2 120.000 3.000
YSA CB CG CD1 120.000 3.000
YSA CD2 CG CD1 120.000 3.000
YSA CG CD2 HD2 120.000 3.000
YSA CG CD2 CE2 120.000 3.000
YSA HD2 CD2 CE2 120.000 3.000
YSA CD2 CE2 HE2 120.000 3.000
YSA CD2 CE2 CZ 120.000 3.000
YSA HE2 CE2 CZ 120.000 3.000
YSA CE2 CZ OH 120.000 3.000
YSA CE2 CZ CE1 120.000 3.000
YSA OH CZ CE1 120.000 3.000
YSA CZ OH HOH 109.470 3.000
YSA CZ CE1 HE1 120.000 3.000
YSA CZ CE1 CD1 120.000 3.000
YSA HE1 CE1 CD1 120.000 3.000
YSA CG CD1 HD1 120.000 3.000
YSA CG CD1 CE1 120.000 3.000
YSA HD1 CD1 CE1 120.000 3.000
YSA SBI "O5'" "C5'" 120.000 3.000
YSA "O5'" "C5'" "H5'1" 109.470 3.000
YSA "O5'" "C5'" "H5'2" 109.470 3.000
YSA "O5'" "C5'" "C4'" 109.470 3.000
YSA "H5'1" "C5'" "H5'2" 107.900 3.000
YSA "H5'1" "C5'" "C4'" 109.470 3.000
YSA "H5'2" "C5'" "C4'" 109.470 3.000
YSA "C5'" "C4'" "H4'" 108.340 3.000
YSA "C5'" "C4'" "C3'" 111.000 3.000
YSA "C5'" "C4'" "O4'" 109.470 3.000
YSA "H4'" "C4'" "C3'" 108.340 3.000
YSA "H4'" "C4'" "O4'" 109.470 3.000
YSA "C3'" "C4'" "O4'" 109.470 3.000
YSA "C4'" "C3'" "H3'" 108.340 3.000
YSA "C4'" "C3'" "O3'" 109.470 3.000
YSA "C4'" "C3'" "C2'" 111.000 3.000
YSA "H3'" "C3'" "O3'" 109.470 3.000
YSA "H3'" "C3'" "C2'" 108.340 3.000
YSA "O3'" "C3'" "C2'" 109.470 3.000
YSA "C3'" "O3'" H3 109.470 3.000
YSA "C3'" "C2'" "H2'" 108.340 3.000
YSA "C3'" "C2'" "O2'" 109.470 3.000
YSA "C3'" "C2'" "C1'" 111.000 3.000
YSA "H2'" "C2'" "O2'" 109.470 3.000
YSA "H2'" "C2'" "C1'" 108.340 3.000
YSA "O2'" "C2'" "C1'" 109.470 3.000
YSA "C2'" "O2'" H1 109.470 3.000
YSA "C2'" "C1'" "H1'" 108.340 3.000
YSA "C2'" "C1'" "O4'" 109.470 3.000
YSA "C2'" "C1'" N9 109.470 3.000
YSA "H1'" "C1'" "O4'" 109.470 3.000
YSA "H1'" "C1'" N9 109.470 3.000
YSA "O4'" "C1'" N9 109.470 3.000
YSA "C1'" "O4'" "C4'" 111.800 3.000
YSA "C1'" N9 C4 126.000 3.000
YSA "C1'" N9 C8 126.000 3.000
YSA C4 N9 C8 108.000 3.000
YSA N9 C4 N3 132.000 3.000
YSA N9 C4 C5 108.000 3.000
YSA N3 C4 C5 120.000 3.000
YSA C4 N3 C2 120.000 3.000
YSA N3 C2 H2 120.000 3.000
YSA N3 C2 N1 120.000 3.000
YSA H2 C2 N1 120.000 3.000
YSA C2 N1 C6 120.000 3.000
YSA N1 C6 N6 120.000 3.000
YSA N1 C6 C5 120.000 3.000
YSA N6 C6 C5 120.000 3.000
YSA C6 N6 HN62 120.000 3.000
YSA C6 N6 HN61 120.000 3.000
YSA HN62 N6 HN61 120.000 3.000
YSA C6 C5 N7 132.000 3.000
YSA C6 C5 C4 120.000 3.000
YSA N7 C5 C4 108.000 3.000
YSA C5 N7 C8 108.000 3.000
YSA N7 C8 H8 126.000 3.000
YSA N7 C8 N9 108.000 3.000
YSA H8 C8 N9 126.000 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
YSA var_1 OAE SBI NAT C -47.600 20.000 1
YSA CONST_1 SBI NAT C CA 180.000 0.000 0
YSA var_2 NAT C CA CB -80.025 20.000 3
YSA var_3 C CA N HN1 59.985 20.000 1
YSA var_4 C CA CB CG 175.004 20.000 3
YSA var_5 CA CB CG CD1 -90.274 20.000 2
YSA CONST_2 CB CG CD2 CE2 180.000 0.000 0
YSA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
YSA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
YSA var_6 CE2 CZ OH HOH 89.995 20.000 1
YSA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
YSA CONST_6 CB CG CD1 CE1 180.000 0.000 0
YSA CONST_7 CG CD1 CE1 CZ 0.000 0.000 0
YSA var_7 OAE SBI "O5'" "C5'" -172.407 20.000 1
YSA var_8 SBI "O5'" "C5'" "C4'" -179.974 20.000 1
YSA var_9 "O5'" "C5'" "C4'" "C3'" -175.300 20.000 3
YSA var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
YSA var_11 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
YSA var_12 "C4'" "C3'" "O3'" H3 176.205 20.000 1
YSA var_13 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
YSA var_14 "C3'" "C2'" "O2'" H1 -67.258 20.000 1
YSA var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
YSA var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
YSA var_17 "C2'" "C1'" N9 C4 89.097 20.000 1
YSA CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
YSA CONST_9 "C1'" N9 C4 N3 0.000 0.000 0
YSA CONST_10 N9 C4 N3 C2 180.000 0.000 0
YSA CONST_11 C4 N3 C2 N1 0.000 0.000 0
YSA CONST_12 N3 C2 N1 C6 0.000 0.000 0
YSA CONST_13 C2 N1 C6 C5 0.000 0.000 0
YSA CONST_14 N1 C6 N6 HN61 179.933 0.000 0
YSA CONST_15 N1 C6 C5 N7 180.000 0.000 0
YSA CONST_16 C6 C5 C4 N9 180.000 0.000 0
YSA CONST_17 C6 C5 N7 C8 180.000 0.000 0
YSA CONST_18 C5 N7 C8 N9 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
YSA chir_01 CA CB N C positiv
YSA chir_02 SBI NAT OAD OAE negativ
YSA chir_03 "C4'" "C5'" "O4'" "C3'" negativ
YSA chir_04 "C3'" "C4'" "O3'" "C2'" negativ
YSA chir_05 "C2'" "C3'" "O2'" "C1'" negativ
YSA chir_06 "C1'" "O4'" "C2'" N9 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
YSA plan-1 CD1 0.020
YSA plan-1 CE1 0.020
YSA plan-1 CG 0.020
YSA plan-1 HD1 0.020
YSA plan-1 CZ 0.020
YSA plan-1 CE2 0.020
YSA plan-1 CD2 0.020
YSA plan-1 HE1 0.020
YSA plan-1 OH 0.020
YSA plan-1 HE2 0.020
YSA plan-1 HD2 0.020
YSA plan-1 CB 0.020
YSA plan-2 N 0.020
YSA plan-2 CA 0.020
YSA plan-2 HN1 0.020
YSA plan-2 HN2 0.020
YSA plan-3 C 0.020
YSA plan-3 CA 0.020
YSA plan-3 O 0.020
YSA plan-3 NAT 0.020
YSA plan-3 HAT 0.020
YSA plan-4 NAT 0.020
YSA plan-4 C 0.020
YSA plan-4 SBI 0.020
YSA plan-4 HAT 0.020
YSA plan-5 N9 0.020
YSA plan-5 "C1'" 0.020
YSA plan-5 C8 0.020
YSA plan-5 C4 0.020
YSA plan-5 N7 0.020
YSA plan-5 H8 0.020
YSA plan-5 C5 0.020
YSA plan-5 C6 0.020
YSA plan-5 N3 0.020
YSA plan-5 C2 0.020
YSA plan-5 N1 0.020
YSA plan-5 H2 0.020
YSA plan-5 N6 0.020
YSA plan-5 HN62 0.020
YSA plan-5 HN61 0.020
YSA plan-6 N6 0.020
YSA plan-6 C6 0.020
YSA plan-6 HN61 0.020
YSA plan-6 HN62 0.020
# ------------------------------------------------------
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