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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
SRP SRP 'SERYL ADENYLATE ' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SRP
#
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
SRP O O O -0.500 0.000 0.000 0.000
SRP C C C 0.000 -0.503 -0.495 -1.033
SRP CA C CH1 0.000 0.299 -1.453 -1.877
SRP HA H H 0.000 0.114 -1.246 -2.940
SRP CB C CH2 0.000 -0.119 -2.888 -1.556
SRP HB1 H H 0.000 -1.199 -2.990 -1.686
SRP HB2 H H 0.000 0.145 -3.121 -0.522
SRP OG O OH1 0.000 0.555 -3.789 -2.436
SRP HOG H H 0.000 0.291 -4.697 -2.233
SRP N N NH2 0.000 1.729 -1.282 -1.585
SRP HN2 H H 0.000 2.373 -1.011 -2.320
SRP HN1 H H 0.000 2.083 -1.433 -0.648
SRP O3A O O2 -0.500 -1.671 -0.196 -1.365
SRP PA P P 0.000 -2.612 0.848 -0.488
SRP O1A O OP -0.500 -2.658 0.356 0.910
SRP O2A O OP -0.500 -1.977 2.188 -0.521
SRP "O5'" O O2 0.000 -4.111 0.951 -1.069
SRP "C5'" C CH2 0.000 -4.850 1.774 -0.165
SRP "H5'1" H H 0.000 -4.386 2.761 -0.110
SRP "H5'2" H H 0.000 -4.848 1.317 0.827
SRP "C4'" C CH1 0.000 -6.290 1.912 -0.661
SRP "H4'" H H 0.000 -6.294 2.277 -1.698
SRP "C3'" C CH1 0.000 -7.064 2.893 0.241
SRP "H3'" H H 0.000 -6.428 3.236 1.070
SRP "O3'" O OH1 0.000 -7.544 4.007 -0.514
SRP H2 H H 0.000 -8.075 4.578 0.058
SRP "C2'" C CH1 0.000 -8.250 2.051 0.781
SRP "H2'" H H 0.000 -8.026 1.652 1.781
SRP "O2'" O OH1 0.000 -9.454 2.821 0.798
SRP H1 H H 0.000 -9.375 3.526 1.455
SRP "C1'" C CH1 0.000 -8.338 0.908 -0.263
SRP "H1'" H H 0.000 -8.888 1.241 -1.155
SRP "O4'" O O2 0.000 -6.957 0.642 -0.587
SRP N9 N NR5 0.000 -8.970 -0.278 0.319
SRP C4 C CR56 0.000 -10.313 -0.557 0.335
SRP C5 C CR56 0.000 -10.444 -1.793 0.992
SRP N7 N NRD5 0.000 -9.198 -2.192 1.343
SRP C8 C CR15 0.000 -8.332 -1.304 0.949
SRP H8 H H 0.000 -7.262 -1.371 1.099
SRP N3 N NRD6 0.000 -11.403 0.051 -0.121
SRP C2 C CR16 0.000 -12.593 -0.488 0.048
SRP H3 H H 0.000 -13.461 0.036 -0.331
SRP N1 N NRD6 0.000 -12.766 -1.644 0.662
SRP C6 C CR6 0.000 -11.734 -2.328 1.147
SRP N6 N NH2 0.000 -11.925 -3.539 1.789
SRP HN62 H H 0.000 -12.859 -3.922 1.900
SRP HN61 H H 0.000 -11.134 -4.057 2.158
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
SRP O n/a C START
SRP C O O3A .
SRP CA C N .
SRP HA CA . .
SRP CB CA OG .
SRP HB1 CB . .
SRP HB2 CB . .
SRP OG CB HOG .
SRP HOG OG . .
SRP N CA HN1 .
SRP HN2 N . .
SRP HN1 N . .
SRP O3A C PA .
SRP PA O3A "O5'" .
SRP O1A PA . .
SRP O2A PA . .
SRP "O5'" PA "C5'" .
SRP "C5'" "O5'" "C4'" .
SRP "H5'1" "C5'" . .
SRP "H5'2" "C5'" . .
SRP "C4'" "C5'" "C3'" .
SRP "H4'" "C4'" . .
SRP "C3'" "C4'" "C2'" .
SRP "H3'" "C3'" . .
SRP "O3'" "C3'" H2 .
SRP H2 "O3'" . .
SRP "C2'" "C3'" "C1'" .
SRP "H2'" "C2'" . .
SRP "O2'" "C2'" H1 .
SRP H1 "O2'" . .
SRP "C1'" "C2'" N9 .
SRP "H1'" "C1'" . .
SRP "O4'" "C1'" . .
SRP N9 "C1'" C4 .
SRP C4 N9 N3 .
SRP C5 C4 N7 .
SRP N7 C5 C8 .
SRP C8 N7 H8 .
SRP H8 C8 . .
SRP N3 C4 C2 .
SRP C2 N3 N1 .
SRP H3 C2 . .
SRP N1 C2 C6 .
SRP C6 N1 N6 .
SRP N6 C6 HN61 .
SRP HN62 N6 . .
SRP HN61 N6 . END
SRP "C4'" "O4'" . ADD
SRP N9 C8 . ADD
SRP 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
SRP O1A PA deloc 1.510 0.020
SRP O2A PA deloc 1.510 0.020
SRP PA O3A single 1.610 0.020
SRP "O5'" PA single 1.610 0.020
SRP O3A C deloc 1.454 0.020
SRP "C5'" "O5'" single 1.426 0.020
SRP "C4'" "C5'" single 1.524 0.020
SRP "H5'1" "C5'" single 1.092 0.020
SRP "H5'2" "C5'" single 1.092 0.020
SRP "C4'" "O4'" single 1.426 0.020
SRP "C3'" "C4'" single 1.524 0.020
SRP "H4'" "C4'" single 1.099 0.020
SRP "O4'" "C1'" single 1.426 0.020
SRP "O3'" "C3'" single 1.432 0.020
SRP "C2'" "C3'" single 1.524 0.020
SRP "H3'" "C3'" single 1.099 0.020
SRP H2 "O3'" single 0.967 0.020
SRP "O2'" "C2'" single 1.432 0.020
SRP "C1'" "C2'" single 1.524 0.020
SRP "H2'" "C2'" single 1.099 0.020
SRP H1 "O2'" single 0.967 0.020
SRP N9 "C1'" single 1.485 0.020
SRP "H1'" "C1'" single 1.099 0.020
SRP N9 C8 single 1.337 0.020
SRP C4 N9 single 1.337 0.020
SRP C8 N7 double 1.350 0.020
SRP H8 C8 single 1.083 0.020
SRP N7 C5 single 1.350 0.020
SRP C5 C6 single 1.490 0.020
SRP C5 C4 double 1.490 0.020
SRP N6 C6 single 1.355 0.020
SRP C6 N1 double 1.350 0.020
SRP HN61 N6 single 1.010 0.020
SRP HN62 N6 single 1.010 0.020
SRP N1 C2 single 1.337 0.020
SRP C2 N3 double 1.337 0.020
SRP H3 C2 single 1.083 0.020
SRP N3 C4 single 1.355 0.020
SRP C O deloc 1.220 0.020
SRP CA C single 1.500 0.020
SRP N CA single 1.450 0.020
SRP CB CA single 1.524 0.020
SRP HA CA single 1.099 0.020
SRP HN1 N single 1.010 0.020
SRP HN2 N single 1.010 0.020
SRP OG CB single 1.432 0.020
SRP HB1 CB single 1.092 0.020
SRP HB2 CB single 1.092 0.020
SRP HOG OG 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
SRP O C CA 120.500 3.000
SRP O C O3A 119.000 3.000
SRP CA C O3A 120.000 3.000
SRP C CA HA 108.810 3.000
SRP C CA CB 109.470 3.000
SRP C CA N 109.470 3.000
SRP HA CA CB 108.340 3.000
SRP HA CA N 109.470 3.000
SRP CB CA N 109.470 3.000
SRP CA CB HB1 109.470 3.000
SRP CA CB HB2 109.470 3.000
SRP CA CB OG 109.470 3.000
SRP HB1 CB HB2 107.900 3.000
SRP HB1 CB OG 109.470 3.000
SRP HB2 CB OG 109.470 3.000
SRP CB OG HOG 109.470 3.000
SRP CA N HN2 120.000 3.000
SRP CA N HN1 120.000 3.000
SRP HN2 N HN1 120.000 3.000
SRP C O3A PA 120.000 3.000
SRP O3A PA O1A 108.200 3.000
SRP O3A PA O2A 108.200 3.000
SRP O3A PA "O5'" 102.600 3.000
SRP O1A PA O2A 119.900 3.000
SRP O1A PA "O5'" 108.200 3.000
SRP O2A PA "O5'" 108.200 3.000
SRP PA "O5'" "C5'" 120.500 3.000
SRP "O5'" "C5'" "H5'1" 109.470 3.000
SRP "O5'" "C5'" "H5'2" 109.470 3.000
SRP "O5'" "C5'" "C4'" 109.470 3.000
SRP "H5'1" "C5'" "H5'2" 107.900 3.000
SRP "H5'1" "C5'" "C4'" 109.470 3.000
SRP "H5'2" "C5'" "C4'" 109.470 3.000
SRP "C5'" "C4'" "H4'" 108.340 3.000
SRP "C5'" "C4'" "C3'" 111.000 3.000
SRP "C5'" "C4'" "O4'" 109.470 3.000
SRP "H4'" "C4'" "C3'" 108.340 3.000
SRP "H4'" "C4'" "O4'" 109.470 3.000
SRP "C3'" "C4'" "O4'" 109.470 3.000
SRP "C4'" "C3'" "H3'" 108.340 3.000
SRP "C4'" "C3'" "O3'" 109.470 3.000
SRP "C4'" "C3'" "C2'" 111.000 3.000
SRP "H3'" "C3'" "O3'" 109.470 3.000
SRP "H3'" "C3'" "C2'" 108.340 3.000
SRP "O3'" "C3'" "C2'" 109.470 3.000
SRP "C3'" "O3'" H2 109.470 3.000
SRP "C3'" "C2'" "H2'" 108.340 3.000
SRP "C3'" "C2'" "O2'" 109.470 3.000
SRP "C3'" "C2'" "C1'" 111.000 3.000
SRP "H2'" "C2'" "O2'" 109.470 3.000
SRP "H2'" "C2'" "C1'" 108.340 3.000
SRP "O2'" "C2'" "C1'" 109.470 3.000
SRP "C2'" "O2'" H1 109.470 3.000
SRP "C2'" "C1'" "H1'" 108.340 3.000
SRP "C2'" "C1'" "O4'" 109.470 3.000
SRP "C2'" "C1'" N9 109.470 3.000
SRP "H1'" "C1'" "O4'" 109.470 3.000
SRP "H1'" "C1'" N9 109.470 3.000
SRP "O4'" "C1'" N9 109.470 3.000
SRP "C1'" "O4'" "C4'" 111.800 3.000
SRP "C1'" N9 C4 126.000 3.000
SRP "C1'" N9 C8 126.000 3.000
SRP C4 N9 C8 108.000 3.000
SRP N9 C4 C5 108.000 3.000
SRP N9 C4 N3 132.000 3.000
SRP C5 C4 N3 120.000 3.000
SRP C4 C5 N7 108.000 3.000
SRP C4 C5 C6 120.000 3.000
SRP N7 C5 C6 132.000 3.000
SRP C5 N7 C8 108.000 3.000
SRP N7 C8 H8 126.000 3.000
SRP N7 C8 N9 108.000 3.000
SRP H8 C8 N9 126.000 3.000
SRP C4 N3 C2 120.000 3.000
SRP N3 C2 H3 120.000 3.000
SRP N3 C2 N1 120.000 3.000
SRP H3 C2 N1 120.000 3.000
SRP C2 N1 C6 120.000 3.000
SRP N1 C6 N6 120.000 3.000
SRP N1 C6 C5 120.000 3.000
SRP N6 C6 C5 120.000 3.000
SRP C6 N6 HN62 120.000 3.000
SRP C6 N6 HN61 120.000 3.000
SRP HN62 N6 HN61 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
SRP var_1 O C CA N -20.015 20.000 3
SRP var_2 C CA CB OG 174.975 20.000 3
SRP var_3 CA CB OG HOG 179.968 20.000 1
SRP var_4 C CA N HN1 60.064 20.000 1
SRP var_5 O C O3A PA -0.033 20.000 1
SRP var_6 C O3A PA "O5'" -174.900 20.000 1
SRP var_7 O3A PA "O5'" "C5'" 174.746 20.000 1
SRP var_8 PA "O5'" "C5'" "C4'" -179.969 20.000 1
SRP var_9 "O5'" "C5'" "C4'" "C3'" -175.277 20.000 3
SRP var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SRP var_11 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SRP var_12 "C4'" "C3'" "O3'" H2 176.241 20.000 1
SRP var_13 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SRP var_14 "C3'" "C2'" "O2'" H1 -67.335 20.000 1
SRP var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SRP var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SRP var_17 "C2'" "C1'" N9 C4 89.144 20.000 1
SRP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
SRP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
SRP CONST_3 N9 C4 C5 N7 0.000 0.000 0
SRP CONST_4 C4 C5 C6 N1 0.000 0.000 0
SRP CONST_5 C4 C5 N7 C8 0.000 0.000 0
SRP CONST_6 C5 N7 C8 N9 0.000 0.000 0
SRP CONST_7 N9 C4 N3 C2 180.000 0.000 0
SRP CONST_8 C4 N3 C2 N1 0.000 0.000 0
SRP CONST_9 N3 C2 N1 C6 0.000 0.000 0
SRP CONST_10 C2 N1 C6 N6 180.000 0.000 0
SRP CONST_11 N1 C6 N6 HN61 -179.998 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
SRP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
SRP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
SRP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
SRP chir_04 "C1'" "O4'" "C2'" N9 positiv
SRP chir_05 CA C N CB 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
SRP plan-1 N9 0.020
SRP plan-1 "C1'" 0.020
SRP plan-1 C8 0.020
SRP plan-1 C4 0.020
SRP plan-1 N7 0.020
SRP plan-1 H8 0.020
SRP plan-1 C5 0.020
SRP plan-1 C6 0.020
SRP plan-1 N1 0.020
SRP plan-1 C2 0.020
SRP plan-1 N3 0.020
SRP plan-1 N6 0.020
SRP plan-1 H3 0.020
SRP plan-1 HN62 0.020
SRP plan-1 HN61 0.020
SRP plan-2 N6 0.020
SRP plan-2 C6 0.020
SRP plan-2 HN61 0.020
SRP plan-2 HN62 0.020
SRP plan-3 C 0.020
SRP plan-3 O3A 0.020
SRP plan-3 O 0.020
SRP plan-3 CA 0.020
SRP plan-4 N 0.020
SRP plan-4 CA 0.020
SRP plan-4 HN1 0.020
SRP plan-4 HN2 0.020
# ------------------------------------------------------
|
