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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
P3Q P3Q '2-hydroxy-5-{[(1E)-1-(2-oxoethyliden' peptide 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3Q
#
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
P3Q N N NH2 0.000 0.000 0.000 0.000
P3Q HN1 H H 0.000 0.275 -0.857 0.465
P3Q HN2 H H 0.000 -0.932 0.077 -0.390
P3Q CA C CH1 0.000 0.944 1.120 -0.108
P3Q HA H H 0.000 1.190 1.290 -1.165
P3Q CB C CH2 0.000 0.308 2.382 0.478
P3Q HB H H 0.000 1.042 3.191 0.479
P3Q HBA H H 0.000 -0.015 2.185 1.502
P3Q CG C CR6 0.000 -0.880 2.781 -0.359
P3Q CD2 C CR6 0.000 -0.691 3.474 -1.546
P3Q OAD O OH1 0.000 0.566 3.793 -1.952
P3Q HOAD H H 0.000 0.918 3.079 -2.501
P3Q CE2 C CR16 0.000 -1.783 3.842 -2.318
P3Q HE2 H H 0.000 -1.634 4.384 -3.244
P3Q CZ C CR6 0.000 -3.064 3.517 -1.904
P3Q OAZ O OH1 0.000 -4.135 3.872 -2.662
P3Q HOAZ H H 0.000 -4.444 4.747 -2.392
P3Q CE1 C CR6 0.000 -3.253 2.825 -0.709
P3Q CD1 C CR16 0.000 -2.158 2.459 0.059
P3Q HD1 H H 0.000 -2.304 1.920 0.987
P3Q NAE N NH1 0.000 -4.548 2.493 -0.289
P3Q HNAE H H 0.000 -5.348 2.833 -0.803
P3Q C1 C C 0.000 -4.726 1.713 0.814
P3Q C11 C C1 0.000 -5.458 2.175 1.859
P3Q H11 H H 0.000 -5.825 3.187 1.854
P3Q C12 C C1 0.000 -5.736 1.334 2.946
P3Q H12 H H 0.000 -5.368 0.321 2.951
P3Q O12 O O 0.000 -6.391 1.748 3.881
P3Q C2 C CH2 0.000 -4.111 0.339 0.874
P3Q H2 H H 0.000 -3.877 0.090 1.911
P3Q H2A H H 0.000 -3.194 0.325 0.281
P3Q C3 C CH2 0.000 -5.098 -0.686 0.312
P3Q H3 H H 0.000 -5.332 -0.434 -0.725
P3Q H3A H H 0.000 -6.015 -0.670 0.904
P3Q C4 C CH2 0.000 -4.475 -2.082 0.371
P3Q H4 H H 0.000 -4.241 -2.331 1.409
P3Q H4A H H 0.000 -3.557 -2.095 -0.221
P3Q C5 C CR6 0.000 -5.447 -3.091 -0.183
P3Q C10 C CR16 0.000 -6.348 -3.717 0.659
P3Q H10 H H 0.000 -6.351 -3.485 1.717
P3Q C9 C CR16 0.000 -7.245 -4.637 0.150
P3Q H9 H H 0.000 -7.958 -5.119 0.807
P3Q C8 C CR16 0.000 -7.231 -4.942 -1.199
P3Q H8 H H 0.000 -7.930 -5.668 -1.597
P3Q C7 C CR16 0.000 -6.327 -4.322 -2.039
P3Q H7 H H 0.000 -6.317 -4.560 -3.095
P3Q C6 C CR16 0.000 -5.434 -3.396 -1.531
P3Q H6 H H 0.000 -4.725 -2.909 -2.189
P3Q C C C 0.000 2.203 0.792 0.654
P3Q O O OC -0.500 2.186 -0.095 1.537
P3Q OXT O OC -0.500 3.262 1.408 0.406
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
P3Q N n/a CA START
P3Q HN1 N . .
P3Q HN2 N . .
P3Q CA N C .
P3Q HA CA . .
P3Q CB CA CG .
P3Q HB CB . .
P3Q HBA CB . .
P3Q CG CB CD2 .
P3Q CD2 CG CE2 .
P3Q OAD CD2 HOAD .
P3Q HOAD OAD . .
P3Q CE2 CD2 CZ .
P3Q HE2 CE2 . .
P3Q CZ CE2 CE1 .
P3Q OAZ CZ HOAZ .
P3Q HOAZ OAZ . .
P3Q CE1 CZ NAE .
P3Q CD1 CE1 HD1 .
P3Q HD1 CD1 . .
P3Q NAE CE1 C1 .
P3Q HNAE NAE . .
P3Q C1 NAE C2 .
P3Q C11 C1 C12 .
P3Q H11 C11 . .
P3Q C12 C11 O12 .
P3Q H12 C12 . .
P3Q O12 C12 . .
P3Q C2 C1 C3 .
P3Q H2 C2 . .
P3Q H2A C2 . .
P3Q C3 C2 C4 .
P3Q H3 C3 . .
P3Q H3A C3 . .
P3Q C4 C3 C5 .
P3Q H4 C4 . .
P3Q H4A C4 . .
P3Q C5 C4 C10 .
P3Q C10 C5 C9 .
P3Q H10 C10 . .
P3Q C9 C10 C8 .
P3Q H9 C9 . .
P3Q C8 C9 C7 .
P3Q H8 C8 . .
P3Q C7 C8 C6 .
P3Q H7 C7 . .
P3Q C6 C7 H6 .
P3Q H6 C6 . .
P3Q C CA . END
P3Q O C . .
P3Q OXT C . .
P3Q C5 C6 . ADD
P3Q 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
P3Q C CA single 1.500 0.020
P3Q O C deloc 1.250 0.020
P3Q OXT C deloc 1.250 0.020
P3Q CA N single 1.450 0.020
P3Q C2 C1 single 1.510 0.020
P3Q C1 NAE single 1.330 0.020
P3Q C11 C1 double 1.340 0.020
P3Q C3 C2 single 1.524 0.020
P3Q H2 C2 single 1.092 0.020
P3Q H2A C2 single 1.092 0.020
P3Q C4 C3 single 1.524 0.020
P3Q H3 C3 single 1.092 0.020
P3Q H3A C3 single 1.092 0.020
P3Q C5 C4 single 1.511 0.020
P3Q H4 C4 single 1.092 0.020
P3Q H4A C4 single 1.092 0.020
P3Q C10 C5 double 1.390 0.020
P3Q C5 C6 single 1.390 0.020
P3Q C6 C7 double 1.390 0.020
P3Q H6 C6 single 1.083 0.020
P3Q C7 C8 single 1.390 0.020
P3Q H7 C7 single 1.083 0.020
P3Q C8 C9 double 1.390 0.020
P3Q H8 C8 single 1.083 0.020
P3Q C9 C10 single 1.390 0.020
P3Q H9 C9 single 1.083 0.020
P3Q CB CA single 1.524 0.020
P3Q HA CA single 1.099 0.020
P3Q CG CB single 1.511 0.020
P3Q HB CB single 1.092 0.020
P3Q HBA CB single 1.092 0.020
P3Q CG CD1 double 1.390 0.020
P3Q CD2 CG single 1.487 0.020
P3Q OAZ CZ single 1.362 0.020
P3Q CE1 CZ double 1.487 0.020
P3Q CZ CE2 single 1.390 0.020
P3Q H10 C10 single 1.083 0.020
P3Q C12 C11 single 1.460 0.020
P3Q H11 C11 single 1.077 0.020
P3Q O12 C12 double 1.220 0.020
P3Q H12 C12 single 1.077 0.020
P3Q OAD CD2 single 1.362 0.020
P3Q HOAD OAD single 0.967 0.020
P3Q NAE CE1 single 1.350 0.020
P3Q HOAZ OAZ single 0.967 0.020
P3Q CD1 CE1 single 1.390 0.020
P3Q HD1 CD1 single 1.083 0.020
P3Q CE2 CD2 double 1.390 0.020
P3Q HE2 CE2 single 1.083 0.020
P3Q HN1 N single 1.010 0.020
P3Q HN2 N single 1.010 0.020
P3Q HNAE NAE 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
P3Q HN1 N HN2 120.000 3.000
P3Q HN1 N CA 120.000 3.000
P3Q HN2 N CA 120.000 3.000
P3Q N CA HA 109.470 3.000
P3Q N CA CB 109.470 3.000
P3Q N CA C 109.470 3.000
P3Q HA CA CB 108.340 3.000
P3Q HA CA C 108.810 3.000
P3Q CB CA C 109.470 3.000
P3Q CA CB HB 109.470 3.000
P3Q CA CB HBA 109.470 3.000
P3Q CA CB CG 109.470 3.000
P3Q HB CB HBA 107.900 3.000
P3Q HB CB CG 109.470 3.000
P3Q HBA CB CG 109.470 3.000
P3Q CB CG CD2 120.000 3.000
P3Q CB CG CD1 120.000 3.000
P3Q CD2 CG CD1 120.000 3.000
P3Q CG CD2 OAD 120.000 3.000
P3Q CG CD2 CE2 120.000 3.000
P3Q OAD CD2 CE2 120.000 3.000
P3Q CD2 OAD HOAD 109.470 3.000
P3Q CD2 CE2 HE2 120.000 3.000
P3Q CD2 CE2 CZ 120.000 3.000
P3Q HE2 CE2 CZ 120.000 3.000
P3Q CE2 CZ OAZ 120.000 3.000
P3Q CE2 CZ CE1 120.000 3.000
P3Q OAZ CZ CE1 120.000 3.000
P3Q CZ OAZ HOAZ 109.470 3.000
P3Q CZ CE1 CD1 120.000 3.000
P3Q CZ CE1 NAE 120.000 3.000
P3Q CD1 CE1 NAE 120.000 3.000
P3Q CE1 CD1 HD1 120.000 3.000
P3Q CE1 CD1 CG 120.000 3.000
P3Q HD1 CD1 CG 120.000 3.000
P3Q CE1 NAE HNAE 120.000 3.000
P3Q CE1 NAE C1 120.000 3.000
P3Q HNAE NAE C1 120.000 3.000
P3Q NAE C1 C11 120.000 3.000
P3Q NAE C1 C2 116.500 3.000
P3Q C11 C1 C2 120.000 3.000
P3Q C1 C11 H11 120.000 3.000
P3Q C1 C11 C12 120.000 3.000
P3Q H11 C11 C12 120.000 3.000
P3Q C11 C12 H12 120.000 3.000
P3Q C11 C12 O12 120.000 3.000
P3Q H12 C12 O12 123.000 3.000
P3Q C1 C2 H2 109.470 3.000
P3Q C1 C2 H2A 109.470 3.000
P3Q C1 C2 C3 109.470 3.000
P3Q H2 C2 H2A 107.900 3.000
P3Q H2 C2 C3 109.470 3.000
P3Q H2A C2 C3 109.470 3.000
P3Q C2 C3 H3 109.470 3.000
P3Q C2 C3 H3A 109.470 3.000
P3Q C2 C3 C4 111.000 3.000
P3Q H3 C3 H3A 107.900 3.000
P3Q H3 C3 C4 109.470 3.000
P3Q H3A C3 C4 109.470 3.000
P3Q C3 C4 H4 109.470 3.000
P3Q C3 C4 H4A 109.470 3.000
P3Q C3 C4 C5 109.470 3.000
P3Q H4 C4 H4A 107.900 3.000
P3Q H4 C4 C5 109.470 3.000
P3Q H4A C4 C5 109.470 3.000
P3Q C4 C5 C10 120.000 3.000
P3Q C4 C5 C6 120.000 3.000
P3Q C10 C5 C6 120.000 3.000
P3Q C5 C10 H10 120.000 3.000
P3Q C5 C10 C9 120.000 3.000
P3Q H10 C10 C9 120.000 3.000
P3Q C10 C9 H9 120.000 3.000
P3Q C10 C9 C8 120.000 3.000
P3Q H9 C9 C8 120.000 3.000
P3Q C9 C8 H8 120.000 3.000
P3Q C9 C8 C7 120.000 3.000
P3Q H8 C8 C7 120.000 3.000
P3Q C8 C7 H7 120.000 3.000
P3Q C8 C7 C6 120.000 3.000
P3Q H7 C7 C6 120.000 3.000
P3Q C7 C6 H6 120.000 3.000
P3Q C7 C6 C5 120.000 3.000
P3Q H6 C6 C5 120.000 3.000
P3Q CA C O 118.500 3.000
P3Q CA C OXT 118.500 3.000
P3Q 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
P3Q var_1 HN2 N CA C 175.000 20.000 1
P3Q var_2 N CA CB CG -64.969 20.000 3
P3Q var_3 CA CB CG CD2 -80.267 20.000 2
P3Q CONST_1 CB CG CD1 CE1 180.000 0.000 0
P3Q CONST_2 CB CG CD2 CE2 180.000 0.000 0
P3Q var_4 CG CD2 OAD HOAD 89.989 20.000 1
P3Q CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
P3Q CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
P3Q var_5 CE2 CZ OAZ HOAZ -89.954 20.000 1
P3Q CONST_5 CE2 CZ CE1 NAE 180.000 0.000 0
P3Q CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
P3Q var_6 CZ CE1 NAE C1 174.037 20.000 1
P3Q CONST_7 CE1 NAE C1 C2 0.000 0.000 0
P3Q CONST_8 NAE C1 C11 C12 174.674 0.000 0
P3Q var_7 C1 C11 C12 O12 -179.989 20.000 1
P3Q var_8 NAE C1 C2 C3 -90.263 20.000 3
P3Q var_9 C1 C2 C3 C4 179.994 20.000 3
P3Q var_10 C2 C3 C4 C5 -179.973 20.000 3
P3Q var_11 C3 C4 C5 C10 -90.299 20.000 2
P3Q CONST_9 C4 C5 C6 C7 180.000 0.000 0
P3Q CONST_10 C4 C5 C10 C9 180.000 0.000 0
P3Q CONST_11 C5 C10 C9 C8 0.000 0.000 0
P3Q CONST_12 C10 C9 C8 C7 0.000 0.000 0
P3Q CONST_13 C9 C8 C7 C6 0.000 0.000 0
P3Q CONST_14 C8 C7 C6 C5 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
P3Q chir_01 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
P3Q plan-1 C 0.020
P3Q plan-1 O 0.020
P3Q plan-1 CA 0.020
P3Q plan-1 OXT 0.020
P3Q plan-2 N 0.020
P3Q plan-2 CA 0.020
P3Q plan-2 HN1 0.020
P3Q plan-2 HN2 0.020
P3Q plan-3 C1 0.020
P3Q plan-3 C2 0.020
P3Q plan-3 C11 0.020
P3Q plan-3 NAE 0.020
P3Q plan-3 C12 0.020
P3Q plan-3 H11 0.020
P3Q plan-3 HNAE 0.020
P3Q plan-3 H12 0.020
P3Q plan-4 C5 0.020
P3Q plan-4 C4 0.020
P3Q plan-4 C6 0.020
P3Q plan-4 C10 0.020
P3Q plan-4 C7 0.020
P3Q plan-4 C8 0.020
P3Q plan-4 C9 0.020
P3Q plan-4 H6 0.020
P3Q plan-4 H7 0.020
P3Q plan-4 H8 0.020
P3Q plan-4 H9 0.020
P3Q plan-4 H10 0.020
P3Q plan-5 CG 0.020
P3Q plan-5 CB 0.020
P3Q plan-5 CD1 0.020
P3Q plan-5 CD2 0.020
P3Q plan-5 CZ 0.020
P3Q plan-5 CE1 0.020
P3Q plan-5 CE2 0.020
P3Q plan-5 OAZ 0.020
P3Q plan-5 HD1 0.020
P3Q plan-5 OAD 0.020
P3Q plan-5 NAE 0.020
P3Q plan-5 HE2 0.020
P3Q plan-5 HNAE 0.020
P3Q plan-6 C12 0.020
P3Q plan-6 C11 0.020
P3Q plan-6 O12 0.020
P3Q plan-6 H12 0.020
P3Q plan-6 H11 0.020
P3Q plan-7 NAE 0.020
P3Q plan-7 C1 0.020
P3Q plan-7 CE1 0.020
P3Q plan-7 HNAE 0.020
# ------------------------------------------------------
|
