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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
LLP LLP '2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPH' peptide 46 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLP
#
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
LLP N N NH2 0.000 0.000 0.000 0.000
LLP HN1 H H 0.000 0.970 0.226 0.186
LLP HN2 H H 0.000 -0.435 -0.769 0.496
LLP CA C CH1 0.000 -0.768 0.780 -0.978
LLP HA H H 0.000 -1.044 0.136 -1.825
LLP CB C CH2 0.000 -2.037 1.320 -0.316
LLP HB2 H H 0.000 -2.607 1.901 -1.044
LLP HB3 H H 0.000 -1.762 1.961 0.525
LLP CG C CH2 0.000 -2.888 0.154 0.187
LLP HG2 H H 0.000 -2.316 -0.426 0.913
LLP HG3 H H 0.000 -3.160 -0.486 -0.656
LLP CD C CH2 0.000 -4.156 0.694 0.849
LLP HD2 H H 0.000 -4.726 1.276 0.121
LLP HD3 H H 0.000 -3.882 1.335 1.690
LLP CE C CH2 0.000 -5.008 -0.473 1.352
LLP HE2 H H 0.000 -4.436 -1.054 2.078
LLP HE3 H H 0.000 -5.281 -1.113 0.510
LLP NZ N NH1 0.000 -6.226 0.047 1.987
LLP HNZ H H 0.000 -6.485 1.018 2.090
LLP "C4'" C CH2 0.000 -6.992 -1.118 2.445
LLP "H4'1" H H 0.000 -6.394 -1.689 3.158
LLP "H4'2" H H 0.000 -7.239 -1.750 1.590
LLP C4 C CR6 0.000 -8.262 -0.654 3.111
LLP C3 C CR6 0.000 -8.295 -0.389 4.477
LLP O3 O OH1 0.000 -7.180 -0.550 5.238
LLP HO3 H H 0.000 -6.680 0.278 5.254
LLP C2 C CR6 0.000 -9.485 0.030 5.053
LLP "C2'" C CH3 0.000 -9.536 0.316 6.532
LLP "H2'3" H H 0.000 -8.585 0.644 6.862
LLP "H2'2" H H 0.000 -10.255 1.071 6.721
LLP "H2'1" H H 0.000 -9.806 -0.566 7.053
LLP C5 C CR6 0.000 -9.423 -0.476 2.378
LLP C6 C CR16 0.000 -10.570 -0.048 3.023
LLP H6 H H 0.000 -11.481 0.094 2.455
LLP N1 N NRD6 0.000 -10.569 0.188 4.319
LLP "C5'" C CH2 0.000 -9.437 -0.743 0.895
LLP "H5'1" H H 0.000 -9.170 -1.785 0.711
LLP "H5'2" H H 0.000 -8.714 -0.090 0.402
LLP OP4 O O2 0.000 -10.744 -0.486 0.378
LLP P P P 0.000 -10.687 -0.790 -1.202
LLP OP1 O OP -0.666 -10.297 -2.235 -1.424
LLP OP2 O OP -0.666 -12.046 -0.536 -1.815
LLP OP3 O OP -0.666 -9.663 0.114 -1.853
LLP C C C 0.000 0.070 1.929 -1.474
LLP O O OC -0.500 0.932 2.443 -0.726
LLP OXT O OC -0.500 -0.095 2.371 -2.632
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
LLP N n/a CA START
LLP HN1 N . .
LLP HN2 N . .
LLP CA N C .
LLP HA CA . .
LLP CB CA CG .
LLP HB2 CB . .
LLP HB3 CB . .
LLP CG CB CD .
LLP HG2 CG . .
LLP HG3 CG . .
LLP CD CG CE .
LLP HD2 CD . .
LLP HD3 CD . .
LLP CE CD NZ .
LLP HE2 CE . .
LLP HE3 CE . .
LLP NZ CE "C4'" .
LLP HNZ NZ . .
LLP "C4'" NZ C4 .
LLP "H4'1" "C4'" . .
LLP "H4'2" "C4'" . .
LLP C4 "C4'" C5 .
LLP C3 C4 C2 .
LLP O3 C3 HO3 .
LLP HO3 O3 . .
LLP C2 C3 "C2'" .
LLP "C2'" C2 "H2'1" .
LLP "H2'3" "C2'" . .
LLP "H2'2" "C2'" . .
LLP "H2'1" "C2'" . .
LLP C5 C4 "C5'" .
LLP C6 C5 N1 .
LLP H6 C6 . .
LLP N1 C6 . .
LLP "C5'" C5 OP4 .
LLP "H5'1" "C5'" . .
LLP "H5'2" "C5'" . .
LLP OP4 "C5'" P .
LLP P OP4 OP3 .
LLP OP1 P . .
LLP OP2 P . .
LLP OP3 P . .
LLP C CA . END
LLP O C . .
LLP OXT C . .
LLP N1 C2 . 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
LLP N1 C2 double 1.350 0.020
LLP N1 C6 single 1.337 0.020
LLP "C2'" C2 single 1.506 0.020
LLP C2 C3 single 1.487 0.020
LLP "H2'1" "C2'" single 1.059 0.020
LLP "H2'2" "C2'" single 1.059 0.020
LLP "H2'3" "C2'" single 1.059 0.020
LLP O3 C3 single 1.362 0.020
LLP C3 C4 double 1.487 0.020
LLP HO3 O3 single 0.967 0.020
LLP C4 "C4'" single 1.511 0.020
LLP C5 C4 single 1.487 0.020
LLP "C4'" NZ single 1.450 0.020
LLP "H4'1" "C4'" single 1.092 0.020
LLP "H4'2" "C4'" single 1.092 0.020
LLP C6 C5 double 1.390 0.020
LLP "C5'" C5 single 1.511 0.020
LLP H6 C6 single 1.083 0.020
LLP OP4 "C5'" single 1.426 0.020
LLP "H5'1" "C5'" single 1.092 0.020
LLP "H5'2" "C5'" single 1.092 0.020
LLP P OP4 single 1.610 0.020
LLP OP1 P deloc 1.510 0.020
LLP OP2 P deloc 1.510 0.020
LLP OP3 P deloc 1.510 0.020
LLP CA N single 1.450 0.020
LLP CB CA single 1.524 0.020
LLP C CA single 1.500 0.020
LLP HA CA single 1.099 0.020
LLP CG CB single 1.524 0.020
LLP HB2 CB single 1.092 0.020
LLP HB3 CB single 1.092 0.020
LLP CD CG single 1.524 0.020
LLP HG2 CG single 1.092 0.020
LLP HG3 CG single 1.092 0.020
LLP CE CD single 1.524 0.020
LLP HD2 CD single 1.092 0.020
LLP HD3 CD single 1.092 0.020
LLP NZ CE single 1.450 0.020
LLP HE2 CE single 1.092 0.020
LLP HE3 CE single 1.092 0.020
LLP O C deloc 1.250 0.020
LLP OXT C deloc 1.250 0.020
LLP HN1 N single 1.010 0.020
LLP HN2 N single 1.010 0.020
LLP 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
LLP HN1 N HN2 120.000 3.000
LLP HN1 N CA 120.000 3.000
LLP HN2 N CA 120.000 3.000
LLP N CA HA 109.470 3.000
LLP N CA CB 109.470 3.000
LLP N CA C 109.470 3.000
LLP HA CA CB 108.340 3.000
LLP HA CA C 108.810 3.000
LLP CB CA C 109.470 3.000
LLP CA CB HB2 109.470 3.000
LLP CA CB HB3 109.470 3.000
LLP CA CB CG 111.000 3.000
LLP HB2 CB HB3 107.900 3.000
LLP HB2 CB CG 109.470 3.000
LLP HB3 CB CG 109.470 3.000
LLP CB CG HG2 109.470 3.000
LLP CB CG HG3 109.470 3.000
LLP CB CG CD 111.000 3.000
LLP HG2 CG HG3 107.900 3.000
LLP HG2 CG CD 109.470 3.000
LLP HG3 CG CD 109.470 3.000
LLP CG CD HD2 109.470 3.000
LLP CG CD HD3 109.470 3.000
LLP CG CD CE 111.000 3.000
LLP HD2 CD HD3 107.900 3.000
LLP HD2 CD CE 109.470 3.000
LLP HD3 CD CE 109.470 3.000
LLP CD CE HE2 109.470 3.000
LLP CD CE HE3 109.470 3.000
LLP CD CE NZ 112.000 3.000
LLP HE2 CE HE3 107.900 3.000
LLP HE2 CE NZ 109.470 3.000
LLP HE3 CE NZ 109.470 3.000
LLP CE NZ HNZ 118.500 3.000
LLP CE NZ "C4'" 120.000 3.000
LLP HNZ NZ "C4'" 118.500 3.000
LLP NZ "C4'" "H4'1" 109.470 3.000
LLP NZ "C4'" "H4'2" 109.470 3.000
LLP NZ "C4'" C4 109.500 3.000
LLP "H4'1" "C4'" "H4'2" 107.900 3.000
LLP "H4'1" "C4'" C4 109.470 3.000
LLP "H4'2" "C4'" C4 109.470 3.000
LLP "C4'" C4 C3 120.000 3.000
LLP "C4'" C4 C5 120.000 3.000
LLP C3 C4 C5 120.000 3.000
LLP C4 C3 O3 120.000 3.000
LLP C4 C3 C2 120.000 3.000
LLP O3 C3 C2 120.000 3.000
LLP C3 O3 HO3 109.470 3.000
LLP C3 C2 "C2'" 120.000 3.000
LLP C3 C2 N1 120.000 3.000
LLP "C2'" C2 N1 120.000 3.000
LLP C2 "C2'" "H2'3" 109.470 3.000
LLP C2 "C2'" "H2'2" 109.470 3.000
LLP C2 "C2'" "H2'1" 109.470 3.000
LLP "H2'3" "C2'" "H2'2" 109.470 3.000
LLP "H2'3" "C2'" "H2'1" 109.470 3.000
LLP "H2'2" "C2'" "H2'1" 109.470 3.000
LLP C4 C5 C6 120.000 3.000
LLP C4 C5 "C5'" 120.000 3.000
LLP C6 C5 "C5'" 120.000 3.000
LLP C5 C6 H6 120.000 3.000
LLP C5 C6 N1 120.000 3.000
LLP H6 C6 N1 120.000 3.000
LLP C6 N1 C2 120.000 3.000
LLP C5 "C5'" "H5'1" 109.470 3.000
LLP C5 "C5'" "H5'2" 109.470 3.000
LLP C5 "C5'" OP4 109.470 3.000
LLP "H5'1" "C5'" "H5'2" 107.900 3.000
LLP "H5'1" "C5'" OP4 109.470 3.000
LLP "H5'2" "C5'" OP4 109.470 3.000
LLP "C5'" OP4 P 120.500 3.000
LLP OP4 P OP1 108.200 3.000
LLP OP4 P OP2 108.200 3.000
LLP OP4 P OP3 108.200 3.000
LLP OP1 P OP2 119.900 3.000
LLP OP1 P OP3 119.900 3.000
LLP OP2 P OP3 119.900 3.000
LLP CA C O 118.500 3.000
LLP CA C OXT 118.500 3.000
LLP 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
LLP var_1 HN2 N CA C 175.000 20.000 1
LLP var_2 N CA CB CG -60.001 20.000 3
LLP var_3 CA CB CG CD 180.000 20.000 3
LLP var_4 CB CG CD CE 179.993 20.000 3
LLP var_5 CG CD CE NZ 179.996 20.000 3
LLP var_6 CD CE NZ "C4'" -179.950 20.000 3
LLP var_7 CE NZ "C4'" C4 -179.980 20.000 3
LLP var_8 NZ "C4'" C4 C5 89.983 20.000 2
LLP CONST_1 "C4'" C4 C3 C2 180.000 0.000 0
LLP var_9 C4 C3 O3 HO3 89.921 20.000 1
LLP CONST_2 C4 C3 C2 "C2'" 180.000 0.000 0
LLP var_10 C3 C2 "C2'" "H2'1" -90.407 20.000 1
LLP CONST_3 "C4'" C4 C5 "C5'" 0.000 0.000 0
LLP CONST_4 C4 C5 C6 N1 0.000 0.000 0
LLP CONST_5 C5 C6 N1 C2 0.000 0.000 0
LLP CONST_6 C6 N1 C2 C3 0.000 0.000 0
LLP var_11 C4 C5 "C5'" OP4 -179.976 20.000 2
LLP var_12 C5 "C5'" OP4 P -179.991 20.000 1
LLP var_13 "C5'" OP4 P OP3 -59.932 20.000 1
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
LLP chir_01 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
LLP plan-1 N1 0.020
LLP plan-1 C2 0.020
LLP plan-1 C6 0.020
LLP plan-1 C3 0.020
LLP plan-1 C4 0.020
LLP plan-1 C5 0.020
LLP plan-1 "C2'" 0.020
LLP plan-1 O3 0.020
LLP plan-1 "C4'" 0.020
LLP plan-1 "C5'" 0.020
LLP plan-1 H6 0.020
LLP plan-2 N 0.020
LLP plan-2 CA 0.020
LLP plan-2 HN1 0.020
LLP plan-2 HN2 0.020
LLP plan-3 NZ 0.020
LLP plan-3 "C4'" 0.020
LLP plan-3 CE 0.020
LLP plan-3 HNZ 0.020
LLP plan-4 C 0.020
LLP plan-4 CA 0.020
LLP plan-4 O 0.020
LLP plan-4 OXT 0.020
# ------------------------------------------------------
|
