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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
ATS ATS '. ' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATS
#
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
ATS OB2 O O 0.000 32.197 13.040 30.870
ATS PB P P 0.000 33.310 12.971 31.957
ATS OB1 O OH1 0.000 33.091 11.712 32.855
ATS HB1 H H 0.000 33.026 10.848 32.443
ATS C3B C CH2 0.000 34.783 12.836 31.067
ATS H3B1 H H 0.000 35.528 13.479 31.541
ATS H3B2 H H 0.000 34.599 13.184 30.048
ATS AS1 AS AS 0.000 35.429 11.033 31.021
ATS OG1 O O 0.000 36.392 10.786 32.339
ATS OG3 O OH1 0.000 36.367 11.059 29.579
ATS HO3 H H 0.000 35.899 11.066 28.762
ATS OG2 O OH1 0.000 34.051 9.954 30.996
ATS HO2 H H 0.000 33.691 9.685 31.827
ATS O13 O O2 0.000 33.355 14.347 32.804
ATS PA P P 0.000 33.992 14.507 34.254
ATS O11 O OP -0.500 34.990 13.438 34.503
ATS O12 O OP -0.500 32.911 14.405 35.264
ATS "O5'" O O2 0.000 34.687 15.934 34.402
ATS "C5'" C CH2 0.000 35.593 16.374 33.424
ATS "H5'1" H H 0.000 35.797 15.545 32.744
ATS "H5'2" H H 0.000 36.519 16.673 33.920
ATS "C4'" C CH1 0.000 35.035 17.548 32.640
ATS "H4'" H H 0.000 34.110 17.221 32.144
ATS "C3'" C CH1 0.000 35.957 18.139 31.585
ATS "H3'" H H 0.000 36.810 17.465 31.426
ATS "O3'" O OH1 0.000 35.294 18.352 30.361
ATS "HO3'" H H 0.000 34.343 18.400 30.520
ATS "C2'" C CH1 0.000 36.451 19.450 32.199
ATS "H2'" H H 0.000 37.357 19.295 32.802
ATS "O2'" O OH1 0.000 36.678 20.354 31.164
ATS "HO2'" H H 0.000 36.729 21.244 31.531
ATS "C1'" C CH1 0.000 35.267 19.870 33.069
ATS "H1'" H H 0.000 34.527 20.378 32.436
ATS "O4'" O O2 0.000 34.708 18.643 33.532
ATS N9 N NT 0.000 35.502 20.690 34.276
ATS C8 C CR15 0.000 36.001 20.140 35.389
ATS H8 H H 0.000 36.351 19.116 35.432
ATS N7 N NRD5 0.000 36.030 20.935 36.410
ATS C5 C CR56 0.000 35.422 22.061 35.964
ATS C4 C CR56 0.000 35.025 21.912 34.680
ATS C6 C CR6 0.000 35.148 23.274 36.604
ATS N6 N NH2 0.000 35.480 23.528 37.862
ATS HN62 H H 0.000 36.063 22.879 38.360
ATS HN61 H H 0.000 35.144 24.366 38.302
ATS N1 N NRD6 0.000 34.516 24.219 35.929
ATS C2 C CR16 0.000 34.211 23.937 34.680
ATS H2 H H 0.000 33.717 24.735 34.140
ATS N3 N NRD6 0.000 34.414 22.827 33.977
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
ATS OB2 n/a PB START
ATS PB OB2 O13 .
ATS OB1 PB HB1 .
ATS HB1 OB1 . .
ATS C3B PB AS1 .
ATS H3B1 C3B . .
ATS H3B2 C3B . .
ATS AS1 C3B OG2 .
ATS OG1 AS1 . .
ATS OG3 AS1 HO3 .
ATS HO3 OG3 . .
ATS OG2 AS1 HO2 .
ATS HO2 OG2 . .
ATS O13 PB PA .
ATS PA O13 "O5'" .
ATS O11 PA . .
ATS O12 PA . .
ATS "O5'" PA "C5'" .
ATS "C5'" "O5'" "C4'" .
ATS "H5'1" "C5'" . .
ATS "H5'2" "C5'" . .
ATS "C4'" "C5'" "C3'" .
ATS "H4'" "C4'" . .
ATS "C3'" "C4'" "C2'" .
ATS "H3'" "C3'" . .
ATS "O3'" "C3'" "HO3'" .
ATS "HO3'" "O3'" . .
ATS "C2'" "C3'" "C1'" .
ATS "H2'" "C2'" . .
ATS "O2'" "C2'" "HO2'" .
ATS "HO2'" "O2'" . .
ATS "C1'" "C2'" N9 .
ATS "H1'" "C1'" . .
ATS "O4'" "C1'" . .
ATS N9 "C1'" C8 .
ATS C8 N9 N7 .
ATS H8 C8 . .
ATS N7 C8 C5 .
ATS C5 N7 C6 .
ATS C4 C5 . .
ATS C6 C5 N1 .
ATS N6 C6 HN61 .
ATS HN62 N6 . .
ATS HN61 N6 . .
ATS N1 C6 C2 .
ATS C2 N1 N3 .
ATS H2 C2 . .
ATS N3 C2 . END
ATS "C4'" "O4'" . ADD
ATS N9 C4 . ADD
ATS 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
ATS OG2 AS1 single 1.934 0.020
ATS OG3 AS1 single 1.934 0.020
ATS OG1 AS1 double 1.740 0.020
ATS AS1 C3B single 1.962 0.020
ATS HO2 OG2 single 0.967 0.020
ATS HO3 OG3 single 0.967 0.020
ATS "O5'" PA single 1.610 0.020
ATS O11 PA deloc 1.510 0.020
ATS PA O13 single 1.610 0.020
ATS O12 PA deloc 1.510 0.020
ATS "C5'" "O5'" single 1.426 0.020
ATS O13 PB single 1.610 0.020
ATS "C4'" "C5'" single 1.524 0.020
ATS "H5'1" "C5'" single 1.092 0.020
ATS "H5'2" "C5'" single 1.092 0.020
ATS "C4'" "O4'" single 1.426 0.020
ATS "C3'" "C4'" single 1.524 0.020
ATS "H4'" "C4'" single 1.099 0.020
ATS "O4'" "C1'" single 1.426 0.020
ATS "O2'" "C2'" single 1.432 0.020
ATS "C2'" "C3'" single 1.524 0.020
ATS "C1'" "C2'" single 1.524 0.020
ATS "H2'" "C2'" single 1.099 0.020
ATS "HO2'" "O2'" single 0.967 0.020
ATS "O3'" "C3'" single 1.432 0.020
ATS "H3'" "C3'" single 1.099 0.020
ATS "HO3'" "O3'" single 0.967 0.020
ATS N9 "C1'" single 1.469 0.020
ATS "H1'" "C1'" single 1.099 0.020
ATS N9 C4 single 1.405 0.020
ATS C8 N9 single 1.455 0.020
ATS C4 N3 double 1.355 0.020
ATS C4 C5 single 1.490 0.020
ATS N3 C2 single 1.337 0.020
ATS C2 N1 double 1.337 0.020
ATS H2 C2 single 1.083 0.020
ATS N1 C6 single 1.350 0.020
ATS N6 C6 single 1.355 0.020
ATS C6 C5 double 1.490 0.020
ATS HN61 N6 single 1.010 0.020
ATS HN62 N6 single 1.010 0.020
ATS C5 N7 single 1.350 0.020
ATS N7 C8 double 1.350 0.020
ATS H8 C8 single 1.083 0.020
ATS PB OB2 double 1.480 0.020
ATS C3B PB single 1.812 0.020
ATS OB1 PB single 1.610 0.020
ATS H3B1 C3B single 1.092 0.020
ATS H3B2 C3B single 1.092 0.020
ATS HB1 OB1 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
ATS OB2 PB OB1 109.500 3.000
ATS OB2 PB C3B 109.500 3.000
ATS OB2 PB O13 109.500 3.000
ATS OB1 PB C3B 109.500 3.000
ATS OB1 PB O13 109.500 3.000
ATS C3B PB O13 109.500 3.000
ATS PB OB1 HB1 120.000 3.000
ATS PB C3B H3B1 109.500 3.000
ATS PB C3B H3B2 109.500 3.000
ATS PB C3B AS1 109.500 3.000
ATS H3B1 C3B H3B2 107.900 3.000
ATS H3B1 C3B AS1 109.500 3.000
ATS H3B2 C3B AS1 109.500 3.000
ATS C3B AS1 OG1 109.470 3.000
ATS C3B AS1 OG3 109.470 3.000
ATS C3B AS1 OG2 109.470 3.000
ATS OG1 AS1 OG3 109.470 3.000
ATS OG1 AS1 OG2 109.470 3.000
ATS OG3 AS1 OG2 109.470 3.000
ATS AS1 OG3 HO3 120.000 3.000
ATS AS1 OG2 HO2 120.000 3.000
ATS PB O13 PA 120.500 3.000
ATS O13 PA O11 108.200 3.000
ATS O13 PA O12 108.200 3.000
ATS O13 PA "O5'" 102.600 3.000
ATS O11 PA O12 119.900 3.000
ATS O11 PA "O5'" 108.200 3.000
ATS O12 PA "O5'" 108.200 3.000
ATS PA "O5'" "C5'" 120.500 3.000
ATS "O5'" "C5'" "H5'1" 109.470 3.000
ATS "O5'" "C5'" "H5'2" 109.470 3.000
ATS "O5'" "C5'" "C4'" 109.470 3.000
ATS "H5'1" "C5'" "H5'2" 107.900 3.000
ATS "H5'1" "C5'" "C4'" 109.470 3.000
ATS "H5'2" "C5'" "C4'" 109.470 3.000
ATS "C5'" "C4'" "H4'" 108.340 3.000
ATS "C5'" "C4'" "C3'" 111.000 3.000
ATS "C5'" "C4'" "O4'" 109.470 3.000
ATS "H4'" "C4'" "C3'" 108.340 3.000
ATS "H4'" "C4'" "O4'" 109.470 3.000
ATS "C3'" "C4'" "O4'" 109.470 3.000
ATS "C4'" "C3'" "H3'" 108.340 3.000
ATS "C4'" "C3'" "O3'" 109.470 3.000
ATS "C4'" "C3'" "C2'" 111.000 3.000
ATS "H3'" "C3'" "O3'" 109.470 3.000
ATS "H3'" "C3'" "C2'" 108.340 3.000
ATS "O3'" "C3'" "C2'" 109.470 3.000
ATS "C3'" "O3'" "HO3'" 109.470 3.000
ATS "C3'" "C2'" "H2'" 108.340 3.000
ATS "C3'" "C2'" "O2'" 109.470 3.000
ATS "C3'" "C2'" "C1'" 111.000 3.000
ATS "H2'" "C2'" "O2'" 109.470 3.000
ATS "H2'" "C2'" "C1'" 108.340 3.000
ATS "O2'" "C2'" "C1'" 109.470 3.000
ATS "C2'" "O2'" "HO2'" 109.470 3.000
ATS "C2'" "C1'" "H1'" 108.340 3.000
ATS "C2'" "C1'" "O4'" 109.470 3.000
ATS "C2'" "C1'" N9 109.500 3.000
ATS "H1'" "C1'" "O4'" 109.470 3.000
ATS "H1'" "C1'" N9 109.500 3.000
ATS "O4'" "C1'" N9 109.500 3.000
ATS "C1'" "O4'" "C4'" 111.800 3.000
ATS "C1'" N9 C8 109.500 3.000
ATS "C1'" N9 C4 109.500 3.000
ATS C8 N9 C4 109.500 3.000
ATS N9 C8 H8 108.000 3.000
ATS N9 C8 N7 108.000 3.000
ATS H8 C8 N7 126.000 3.000
ATS C8 N7 C5 108.000 3.000
ATS N7 C5 C4 108.000 3.000
ATS N7 C5 C6 132.000 3.000
ATS C4 C5 C6 120.000 3.000
ATS C5 C4 N9 120.000 3.000
ATS C5 C4 N3 120.000 3.000
ATS N9 C4 N3 120.000 3.000
ATS C5 C6 N6 120.000 3.000
ATS C5 C6 N1 120.000 3.000
ATS N6 C6 N1 120.000 3.000
ATS C6 N6 HN62 120.000 3.000
ATS C6 N6 HN61 120.000 3.000
ATS HN62 N6 HN61 120.000 3.000
ATS C6 N1 C2 120.000 3.000
ATS N1 C2 H2 120.000 3.000
ATS N1 C2 N3 120.000 3.000
ATS H2 C2 N3 120.000 3.000
ATS 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
ATS var_1 OB2 PB OB1 HB1 54.846 20.000 1
ATS var_2 OB2 PB C3B AS1 -101.001 20.000 1
ATS var_3 PB C3B AS1 OG2 33.520 20.000 1
ATS var_4 C3B AS1 OG3 HO3 -74.051 20.000 1
ATS var_5 C3B AS1 OG2 HO2 -88.153 20.000 1
ATS var_6 OB2 PB O13 PA 159.203 20.000 1
ATS var_7 PB O13 PA "O5'" 144.212 20.000 1
ATS var_8 O13 PA "O5'" "C5'" -50.391 20.000 1
ATS var_9 PA "O5'" "C5'" "C4'" 112.002 20.000 1
ATS var_10 "O5'" "C5'" "C4'" "C3'" 177.853 20.000 3
ATS var_11 "C5'" "C4'" "O4'" "C1'" 130.117 20.000 1
ATS var_12 "C5'" "C4'" "C3'" "C2'" -105.145 20.000 3
ATS var_13 "C4'" "C3'" "O3'" "HO3'" 21.238 20.000 1
ATS var_14 "C4'" "C3'" "C2'" "C1'" -30.900 20.000 3
ATS var_15 "C3'" "C2'" "O2'" "HO2'" 163.137 20.000 1
ATS var_16 "C3'" "C2'" "C1'" N9 151.878 20.000 3
ATS var_17 "C2'" "C1'" "O4'" "C4'" -24.034 20.000 1
ATS var_18 "C2'" "C1'" N9 C8 -76.012 20.000 1
ATS CONST_1 "C1'" N9 C4 C5 0.000 0.000 0
ATS CONST_2 "C1'" N9 C8 N7 0.000 0.000 0
ATS CONST_3 N9 C8 N7 C5 0.000 0.000 0
ATS CONST_4 C8 N7 C5 C6 180.000 0.000 0
ATS CONST_5 N7 C5 C4 N9 0.000 0.000 0
ATS CONST_6 C5 C4 N3 C2 0.000 0.000 0
ATS CONST_7 N7 C5 C6 N1 180.000 0.000 0
ATS CONST_8 C5 C6 N6 HN61 -171.544 0.000 0
ATS CONST_9 C5 C6 N1 C2 0.000 0.000 0
ATS CONST_10 C6 N1 C2 N3 0.000 0.000 0
ATS CONST_11 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
ATS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ATS chir_02 "C2'" "O2'" "C3'" "C1'" positiv
ATS chir_03 "C3'" "C4'" "C2'" "O3'" positiv
ATS chir_04 "C1'" "O4'" "C2'" N9 positiv
ATS chir_05 N9 "C1'" C4 C8 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
ATS plan-1 C4 0.020
ATS plan-1 N9 0.020
ATS plan-1 N3 0.020
ATS plan-1 C5 0.020
ATS plan-1 C2 0.020
ATS plan-1 N1 0.020
ATS plan-1 C6 0.020
ATS plan-1 H2 0.020
ATS plan-1 N6 0.020
ATS plan-1 N7 0.020
ATS plan-1 C8 0.020
ATS plan-1 H8 0.020
ATS plan-1 HN62 0.020
ATS plan-1 HN61 0.020
ATS plan-2 N6 0.020
ATS plan-2 C6 0.020
ATS plan-2 HN61 0.020
ATS plan-2 HN62 0.020
# ------------------------------------------------------
|
