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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
P2Q P2Q '2-hydroxy-5-{[(1S,2E)-1-formyl-4-phe' peptide 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2Q
#
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
P2Q N N NH2 0.000 0.000 0.000 0.000
P2Q HN1 H H 0.000 0.608 0.671 0.454
P2Q HN2 H H 0.000 -0.691 -0.496 0.550
P2Q CA C CH1 0.000 0.119 -0.251 -1.442
P2Q HA H H 0.000 0.448 -1.286 -1.608
P2Q CB C CH2 0.000 -1.240 -0.034 -2.112
P2Q HB H H 0.000 -1.131 -0.132 -3.194
P2Q HBA H H 0.000 -1.607 0.967 -1.874
P2Q CG C CR6 0.000 -2.218 -1.063 -1.608
P2Q CD2 C CR6 0.000 -2.207 -2.346 -2.136
P2Q OAD O OH1 0.000 -1.313 -2.672 -3.107
P2Q HOAD H H 0.000 -0.503 -3.007 -2.699
P2Q CE2 C CR16 0.000 -3.106 -3.296 -1.674
P2Q HE2 H H 0.000 -3.097 -4.297 -2.086
P2Q CZ C CR6 0.000 -4.016 -2.963 -0.685
P2Q OAZ O OH1 0.000 -4.899 -3.892 -0.230
P2Q HOAZ H H 0.000 -5.705 -3.858 -0.763
P2Q CE1 C CR6 0.000 -4.030 -1.672 -0.160
P2Q CD1 C CR16 0.000 -3.129 -0.726 -0.625
P2Q HD1 H H 0.000 -3.140 0.277 -0.217
P2Q NAS N NH1 0.000 -4.950 -1.332 0.843
P2Q HNAS H H 0.000 -5.603 -2.023 1.184
P2Q C1 C CH1 0.000 -4.964 0.024 1.394
P2Q H1 H H 0.000 -4.720 0.745 0.601
P2Q C5 C C1 0.000 -3.944 0.128 2.498
P2Q H5 H H 0.000 -3.812 1.059 3.024
P2Q OC5 O O 0.000 -3.274 -0.832 2.794
P2Q C2 C C1 0.000 -6.333 0.329 1.946
P2Q H2 H H 0.000 -6.709 -0.225 2.789
P2Q C3 C C1 0.000 -7.066 1.268 1.399
P2Q H3 H H 0.000 -6.689 1.822 0.556
P2Q C4 C CH2 0.000 -8.435 1.572 1.950
P2Q H4 H H 0.000 -8.539 1.117 2.937
P2Q H4A H H 0.000 -9.195 1.164 1.280
P2Q OAT O O2 0.000 -8.602 2.987 2.056
P2Q C6 C CR6 0.000 -9.791 3.433 2.540
P2Q C11 C CR16 0.000 -10.022 4.796 2.669
P2Q H11 H H 0.000 -9.256 5.505 2.381
P2Q C10 C CR16 0.000 -11.229 5.246 3.166
P2Q H10 H H 0.000 -11.410 6.309 3.267
P2Q C9 C CR16 0.000 -12.208 4.341 3.535
P2Q H9 H H 0.000 -13.154 4.696 3.925
P2Q C8 C CR16 0.000 -11.980 2.983 3.407
P2Q H8 H H 0.000 -12.748 2.276 3.697
P2Q C7 C CR16 0.000 -10.774 2.528 2.910
P2Q H7 H H 0.000 -10.597 1.464 2.810
P2Q C C C 0.000 1.128 0.698 -2.035
P2Q O O OC -0.500 1.431 1.749 -1.428
P2Q OXT O OC -0.500 1.660 0.438 -3.137
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
P2Q N n/a CA START
P2Q HN1 N . .
P2Q HN2 N . .
P2Q CA N C .
P2Q HA CA . .
P2Q CB CA CG .
P2Q HB CB . .
P2Q HBA CB . .
P2Q CG CB CD2 .
P2Q CD2 CG CE2 .
P2Q OAD CD2 HOAD .
P2Q HOAD OAD . .
P2Q CE2 CD2 CZ .
P2Q HE2 CE2 . .
P2Q CZ CE2 CE1 .
P2Q OAZ CZ HOAZ .
P2Q HOAZ OAZ . .
P2Q CE1 CZ NAS .
P2Q CD1 CE1 HD1 .
P2Q HD1 CD1 . .
P2Q NAS CE1 C1 .
P2Q HNAS NAS . .
P2Q C1 NAS C2 .
P2Q H1 C1 . .
P2Q C5 C1 OC5 .
P2Q H5 C5 . .
P2Q OC5 C5 . .
P2Q C2 C1 C3 .
P2Q H2 C2 . .
P2Q C3 C2 C4 .
P2Q H3 C3 . .
P2Q C4 C3 OAT .
P2Q H4 C4 . .
P2Q H4A C4 . .
P2Q OAT C4 C6 .
P2Q C6 OAT C11 .
P2Q C11 C6 C10 .
P2Q H11 C11 . .
P2Q C10 C11 C9 .
P2Q H10 C10 . .
P2Q C9 C10 C8 .
P2Q H9 C9 . .
P2Q C8 C9 C7 .
P2Q H8 C8 . .
P2Q C7 C8 H7 .
P2Q H7 C7 . .
P2Q C CA . END
P2Q O C . .
P2Q OXT C . .
P2Q C6 C7 . ADD
P2Q CG CD1 . 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
P2Q C CA single 1.500 0.020
P2Q O C deloc 1.250 0.020
P2Q OXT C deloc 1.250 0.020
P2Q CA N single 1.450 0.020
P2Q C1 NAS single 1.450 0.020
P2Q C2 C1 single 1.510 0.020
P2Q C5 C1 single 1.510 0.020
P2Q H1 C1 single 1.099 0.020
P2Q C3 C2 double 1.330 0.020
P2Q H2 C2 single 1.077 0.020
P2Q C4 C3 single 1.510 0.020
P2Q H3 C3 single 1.077 0.020
P2Q OAT C4 single 1.426 0.020
P2Q H4 C4 single 1.092 0.020
P2Q H4A C4 single 1.092 0.020
P2Q OC5 C5 double 1.220 0.020
P2Q H5 C5 single 1.077 0.020
P2Q C6 OAT single 1.370 0.020
P2Q C6 C7 double 1.390 0.020
P2Q C11 C6 single 1.390 0.020
P2Q C7 C8 single 1.390 0.020
P2Q H7 C7 single 1.083 0.020
P2Q C8 C9 double 1.390 0.020
P2Q H8 C8 single 1.083 0.020
P2Q C9 C10 single 1.390 0.020
P2Q H9 C9 single 1.083 0.020
P2Q CB CA single 1.524 0.020
P2Q HA CA single 1.099 0.020
P2Q CG CB single 1.511 0.020
P2Q HB CB single 1.092 0.020
P2Q HBA CB single 1.092 0.020
P2Q CD2 CG double 1.487 0.020
P2Q CG CD1 single 1.390 0.020
P2Q CZ CE2 double 1.390 0.020
P2Q OAZ CZ single 1.362 0.020
P2Q CE1 CZ single 1.487 0.020
P2Q C10 C11 double 1.390 0.020
P2Q H10 C10 single 1.083 0.020
P2Q H11 C11 single 1.083 0.020
P2Q OAD CD2 single 1.362 0.020
P2Q HOAD OAD single 0.967 0.020
P2Q NAS CE1 single 1.350 0.020
P2Q HOAZ OAZ single 0.967 0.020
P2Q CD1 CE1 double 1.390 0.020
P2Q HD1 CD1 single 1.083 0.020
P2Q CE2 CD2 single 1.390 0.020
P2Q HE2 CE2 single 1.083 0.020
P2Q HN1 N single 1.010 0.020
P2Q HN2 N single 1.010 0.020
P2Q HNAS NAS 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
P2Q HN1 N HN2 120.000 3.000
P2Q HN1 N CA 120.000 3.000
P2Q HN2 N CA 120.000 3.000
P2Q N CA HA 109.470 3.000
P2Q N CA CB 109.470 3.000
P2Q N CA C 109.470 3.000
P2Q HA CA CB 108.340 3.000
P2Q HA CA C 108.810 3.000
P2Q CB CA C 109.470 3.000
P2Q CA CB HB 109.470 3.000
P2Q CA CB HBA 109.470 3.000
P2Q CA CB CG 109.470 3.000
P2Q HB CB HBA 107.900 3.000
P2Q HB CB CG 109.470 3.000
P2Q HBA CB CG 109.470 3.000
P2Q CB CG CD2 120.000 3.000
P2Q CB CG CD1 120.000 3.000
P2Q CD2 CG CD1 120.000 3.000
P2Q CG CD2 OAD 120.000 3.000
P2Q CG CD2 CE2 120.000 3.000
P2Q OAD CD2 CE2 120.000 3.000
P2Q CD2 OAD HOAD 109.470 3.000
P2Q CD2 CE2 HE2 120.000 3.000
P2Q CD2 CE2 CZ 120.000 3.000
P2Q HE2 CE2 CZ 120.000 3.000
P2Q CE2 CZ OAZ 120.000 3.000
P2Q CE2 CZ CE1 120.000 3.000
P2Q OAZ CZ CE1 120.000 3.000
P2Q CZ OAZ HOAZ 109.470 3.000
P2Q CZ CE1 CD1 120.000 3.000
P2Q CZ CE1 NAS 120.000 3.000
P2Q CD1 CE1 NAS 120.000 3.000
P2Q CE1 CD1 HD1 120.000 3.000
P2Q CE1 CD1 CG 120.000 3.000
P2Q HD1 CD1 CG 120.000 3.000
P2Q CE1 NAS HNAS 120.000 3.000
P2Q CE1 NAS C1 120.000 3.000
P2Q HNAS NAS C1 118.500 3.000
P2Q NAS C1 H1 108.550 3.000
P2Q NAS C1 C5 111.600 3.000
P2Q NAS C1 C2 111.600 3.000
P2Q H1 C1 C5 108.810 3.000
P2Q H1 C1 C2 108.810 3.000
P2Q C5 C1 C2 109.500 3.000
P2Q C1 C5 H5 120.000 3.000
P2Q C1 C5 OC5 120.500 3.000
P2Q H5 C5 OC5 123.000 3.000
P2Q C1 C2 H2 120.000 3.000
P2Q C1 C2 C3 120.000 3.000
P2Q H2 C2 C3 120.000 3.000
P2Q C2 C3 H3 120.000 3.000
P2Q C2 C3 C4 120.000 3.000
P2Q H3 C3 C4 120.000 3.000
P2Q C3 C4 H4 109.470 3.000
P2Q C3 C4 H4A 109.470 3.000
P2Q C3 C4 OAT 109.500 3.000
P2Q H4 C4 H4A 107.900 3.000
P2Q H4 C4 OAT 109.470 3.000
P2Q H4A C4 OAT 109.470 3.000
P2Q C4 OAT C6 120.000 3.000
P2Q OAT C6 C11 120.000 3.000
P2Q OAT C6 C7 120.000 3.000
P2Q C11 C6 C7 120.000 3.000
P2Q C6 C11 H11 120.000 3.000
P2Q C6 C11 C10 120.000 3.000
P2Q H11 C11 C10 120.000 3.000
P2Q C11 C10 H10 120.000 3.000
P2Q C11 C10 C9 120.000 3.000
P2Q H10 C10 C9 120.000 3.000
P2Q C10 C9 H9 120.000 3.000
P2Q C10 C9 C8 120.000 3.000
P2Q H9 C9 C8 120.000 3.000
P2Q C9 C8 H8 120.000 3.000
P2Q C9 C8 C7 120.000 3.000
P2Q H8 C8 C7 120.000 3.000
P2Q C8 C7 H7 120.000 3.000
P2Q C8 C7 C6 120.000 3.000
P2Q H7 C7 C6 120.000 3.000
P2Q CA C O 118.500 3.000
P2Q CA C OXT 118.500 3.000
P2Q 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
P2Q var_1 HN2 N CA C 175.000 20.000 1
P2Q var_2 N CA CB CG -65.023 20.000 3
P2Q var_3 CA CB CG CD2 -80.262 20.000 2
P2Q CONST_1 CB CG CD1 CE1 180.000 0.000 0
P2Q CONST_2 CB CG CD2 CE2 180.000 0.000 0
P2Q var_4 CG CD2 OAD HOAD 90.024 20.000 1
P2Q CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
P2Q CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
P2Q var_5 CE2 CZ OAZ HOAZ -89.691 20.000 1
P2Q CONST_5 CE2 CZ CE1 NAS 180.000 0.000 0
P2Q CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
P2Q var_6 CZ CE1 NAS C1 179.981 20.000 1
P2Q var_7 CE1 NAS C1 C2 154.986 20.000 3
P2Q var_8 NAS C1 C5 OC5 0.036 20.000 1
P2Q var_9 NAS C1 C2 C3 -115.022 20.000 1
P2Q CONST_7 C1 C2 C3 C4 179.973 0.000 0
P2Q var_10 C2 C3 C4 OAT 134.971 20.000 1
P2Q var_11 C3 C4 OAT C6 179.994 20.000 1
P2Q var_12 C4 OAT C6 C11 -179.971 20.000 1
P2Q CONST_8 OAT C6 C7 C8 180.000 0.000 0
P2Q CONST_9 OAT C6 C11 C10 180.000 0.000 0
P2Q CONST_10 C6 C11 C10 C9 0.000 0.000 0
P2Q CONST_11 C11 C10 C9 C8 0.000 0.000 0
P2Q CONST_12 C10 C9 C8 C7 0.000 0.000 0
P2Q CONST_13 C9 C8 C7 C6 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
P2Q chir_01 C1 C2 C5 NAS negativ
P2Q chir_02 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
P2Q plan-1 C 0.020
P2Q plan-1 O 0.020
P2Q plan-1 CA 0.020
P2Q plan-1 OXT 0.020
P2Q plan-2 N 0.020
P2Q plan-2 CA 0.020
P2Q plan-2 HN1 0.020
P2Q plan-2 HN2 0.020
P2Q plan-3 C2 0.020
P2Q plan-3 C1 0.020
P2Q plan-3 C3 0.020
P2Q plan-3 H2 0.020
P2Q plan-3 C4 0.020
P2Q plan-3 H3 0.020
P2Q plan-4 C5 0.020
P2Q plan-4 C1 0.020
P2Q plan-4 OC5 0.020
P2Q plan-4 H5 0.020
P2Q plan-5 C6 0.020
P2Q plan-5 C7 0.020
P2Q plan-5 C11 0.020
P2Q plan-5 OAT 0.020
P2Q plan-5 C8 0.020
P2Q plan-5 C9 0.020
P2Q plan-5 C10 0.020
P2Q plan-5 H7 0.020
P2Q plan-5 H8 0.020
P2Q plan-5 H9 0.020
P2Q plan-5 H10 0.020
P2Q plan-5 H11 0.020
P2Q plan-6 CG 0.020
P2Q plan-6 CB 0.020
P2Q plan-6 CD1 0.020
P2Q plan-6 CD2 0.020
P2Q plan-6 CZ 0.020
P2Q plan-6 CE1 0.020
P2Q plan-6 CE2 0.020
P2Q plan-6 OAZ 0.020
P2Q plan-6 HD1 0.020
P2Q plan-6 OAD 0.020
P2Q plan-6 NAS 0.020
P2Q plan-6 HE2 0.020
P2Q plan-6 HNAS 0.020
P2Q plan-7 NAS 0.020
P2Q plan-7 C1 0.020
P2Q plan-7 CE1 0.020
P2Q plan-7 HNAS 0.020
# ------------------------------------------------------
|
