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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
PYA PYA '3-(1,10-PHENANTHROL-2-YL)-L-ALANINE ' peptide 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYA
#
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
PYA N N NH2 0.000 0.000 0.000 0.000
PYA HN1 H H 0.000 0.956 0.180 0.283
PYA HN2 H H 0.000 -0.398 0.527 -0.769
PYA CA C CH1 0.000 -0.801 -1.014 0.697
PYA HA H H 0.000 -1.642 -0.527 1.211
PYA CB C CH2 0.000 -1.340 -2.024 -0.318
PYA HB3 H H 0.000 -1.935 -2.778 0.202
PYA HB2 H H 0.000 -0.505 -2.508 -0.827
PYA C6 C CR6 0.000 -2.202 -1.311 -1.328
PYA N5 N NRD6 0.000 -3.269 -0.665 -0.917
PYA C7 C CR16 0.000 -1.852 -1.357 -2.672
PYA H7 H H 0.000 -0.969 -1.901 -2.984
PYA C8 C CR16 0.000 -2.623 -0.714 -3.599
PYA H8 H H 0.000 -2.365 -0.739 -4.651
PYA C8A C CR66 0.000 -3.760 -0.020 -3.152
PYA C4B C CR66 0.000 -4.056 -0.017 -1.771
PYA C9 C CR16 0.000 -4.600 0.663 -4.060
PYA H9 H H 0.000 -4.362 0.650 -5.117
PYA C10 C CR16 0.000 -5.692 1.332 -3.636
PYA H10 H H 0.000 -6.314 1.847 -4.358
PYA C1A C CR66 0.000 -6.042 1.374 -2.269
PYA C1 C CR16 0.000 -7.181 2.072 -1.834
PYA H1 H H 0.000 -7.817 2.593 -2.540
PYA C4A C CR66 0.000 -5.244 0.710 -1.311
PYA N4 N NRD6 0.000 -5.572 0.751 -0.023
PYA C3 C CR16 0.000 -6.636 1.402 0.391
PYA H3 H H 0.000 -6.871 1.413 1.448
PYA C2 C CR16 0.000 -7.466 2.077 -0.496
PYA HC2 H H 0.000 -8.336 2.605 -0.129
PYA C C C 0.000 0.060 -1.728 1.707
PYA O O OC -0.500 1.287 -1.860 1.500
PYA OXT O OC -0.500 -0.452 -2.188 2.752
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
PYA N n/a CA START
PYA HN1 N . .
PYA HN2 N . .
PYA CA N C .
PYA HA CA . .
PYA CB CA C6 .
PYA HB3 CB . .
PYA HB2 CB . .
PYA C6 CB C7 .
PYA N5 C6 . .
PYA C7 C6 C8 .
PYA H7 C7 . .
PYA C8 C7 C8A .
PYA H8 C8 . .
PYA C8A C8 C9 .
PYA C4B C8A . .
PYA C9 C8A C10 .
PYA H9 C9 . .
PYA C10 C9 C1A .
PYA H10 C10 . .
PYA C1A C10 C4A .
PYA C1 C1A H1 .
PYA H1 C1 . .
PYA C4A C1A N4 .
PYA N4 C4A C3 .
PYA C3 N4 C2 .
PYA H3 C3 . .
PYA C2 C3 HC2 .
PYA HC2 C2 . .
PYA C CA . END
PYA O C . .
PYA OXT C . .
PYA C1 C2 . ADD
PYA C4A C4B . ADD
PYA C4B N5 . 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
PYA C1 C2 double 1.390 0.020
PYA C1 C1A single 1.390 0.020
PYA H1 C1 single 1.083 0.020
PYA C2 C3 single 1.390 0.020
PYA HC2 C2 single 1.083 0.020
PYA C3 N4 double 1.337 0.020
PYA H3 C3 single 1.083 0.020
PYA N4 C4A single 1.350 0.020
PYA C4A C4B single 1.490 0.020
PYA C4A C1A double 1.490 0.020
PYA C4B N5 double 1.350 0.020
PYA C4B C8A single 1.490 0.020
PYA N5 C6 single 1.350 0.020
PYA C7 C6 double 1.390 0.020
PYA C6 CB single 1.511 0.020
PYA C8 C7 single 1.390 0.020
PYA H7 C7 single 1.083 0.020
PYA C8A C8 double 1.390 0.020
PYA H8 C8 single 1.083 0.020
PYA C9 C8A single 1.390 0.020
PYA C10 C9 double 1.390 0.020
PYA H9 C9 single 1.083 0.020
PYA C1A C10 single 1.390 0.020
PYA H10 C10 single 1.083 0.020
PYA CB CA single 1.524 0.020
PYA HB3 CB single 1.092 0.020
PYA HB2 CB single 1.092 0.020
PYA CA N single 1.450 0.020
PYA C CA single 1.500 0.020
PYA HA CA single 1.099 0.020
PYA O C deloc 1.250 0.020
PYA OXT C deloc 1.250 0.020
PYA HN1 N single 1.010 0.020
PYA HN2 N 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
PYA HN1 N HN2 120.000 3.000
PYA HN1 N CA 120.000 3.000
PYA HN2 N CA 120.000 3.000
PYA N CA HA 109.470 3.000
PYA N CA CB 109.470 3.000
PYA N CA C 109.470 3.000
PYA HA CA CB 108.340 3.000
PYA HA CA C 108.810 3.000
PYA CB CA C 109.470 3.000
PYA CA CB HB3 109.470 3.000
PYA CA CB HB2 109.470 3.000
PYA CA CB C6 109.470 3.000
PYA HB3 CB HB2 107.900 3.000
PYA HB3 CB C6 109.470 3.000
PYA HB2 CB C6 109.470 3.000
PYA CB C6 N5 120.000 3.000
PYA CB C6 C7 120.000 3.000
PYA N5 C6 C7 120.000 3.000
PYA C6 N5 C4B 120.000 3.000
PYA C6 C7 H7 120.000 3.000
PYA C6 C7 C8 120.000 3.000
PYA H7 C7 C8 120.000 3.000
PYA C7 C8 H8 120.000 3.000
PYA C7 C8 C8A 120.000 3.000
PYA H8 C8 C8A 120.000 3.000
PYA C8 C8A C4B 120.000 3.000
PYA C8 C8A C9 120.000 3.000
PYA C4B C8A C9 120.000 3.000
PYA C8A C4B C4A 120.000 3.000
PYA C8A C4B N5 120.000 3.000
PYA C4A C4B N5 120.000 3.000
PYA C8A C9 H9 120.000 3.000
PYA C8A C9 C10 120.000 3.000
PYA H9 C9 C10 120.000 3.000
PYA C9 C10 H10 120.000 3.000
PYA C9 C10 C1A 120.000 3.000
PYA H10 C10 C1A 120.000 3.000
PYA C10 C1A C1 120.000 3.000
PYA C10 C1A C4A 120.000 3.000
PYA C1 C1A C4A 120.000 3.000
PYA C1A C1 H1 120.000 3.000
PYA C1A C1 C2 120.000 3.000
PYA H1 C1 C2 120.000 3.000
PYA C1A C4A N4 120.000 3.000
PYA C1A C4A C4B 120.000 3.000
PYA N4 C4A C4B 120.000 3.000
PYA C4A N4 C3 120.000 3.000
PYA N4 C3 H3 120.000 3.000
PYA N4 C3 C2 120.000 3.000
PYA H3 C3 C2 120.000 3.000
PYA C3 C2 HC2 120.000 3.000
PYA C3 C2 C1 120.000 3.000
PYA HC2 C2 C1 120.000 3.000
PYA CA C O 118.500 3.000
PYA CA C OXT 118.500 3.000
PYA 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
PYA var_1 HN2 N CA C 175.000 20.000 1
PYA var_2 N CA CB C6 -60.008 20.000 3
PYA var_3 CA CB C6 C7 120.005 20.000 2
PYA CONST_1 CB C6 N5 C4B 180.000 0.000 0
PYA CONST_2 CB C6 C7 C8 180.000 0.000 0
PYA CONST_3 C6 C7 C8 C8A 0.000 0.000 0
PYA CONST_4 C7 C8 C8A C9 180.000 0.000 0
PYA CONST_5 C8 C8A C4B C4A 180.000 0.000 0
PYA CONST_6 C8A C4B N5 C6 0.000 0.000 0
PYA CONST_7 C8 C8A C9 C10 180.000 0.000 0
PYA CONST_8 C8A C9 C10 C1A 0.000 0.000 0
PYA CONST_9 C9 C10 C1A C4A 0.000 0.000 0
PYA CONST_10 C10 C1A C1 C2 180.000 0.000 0
PYA CONST_11 C1A C1 C2 C3 0.000 0.000 0
PYA CONST_12 C10 C1A C4A N4 180.000 0.000 0
PYA CONST_13 C1A C4A C4B C8A 0.000 0.000 0
PYA CONST_14 C1A C4A N4 C3 0.000 0.000 0
PYA CONST_15 C4A N4 C3 C2 0.000 0.000 0
PYA CONST_16 N4 C3 C2 C1 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
PYA chir_01 CA CB N C positiv
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
PYA plan-1 C1 0.020
PYA plan-1 C2 0.020
PYA plan-1 C1A 0.020
PYA plan-1 H1 0.020
PYA plan-1 C3 0.020
PYA plan-1 N4 0.020
PYA plan-1 HC2 0.020
PYA plan-1 H3 0.020
PYA plan-1 C4A 0.020
PYA plan-1 C4B 0.020
PYA plan-1 C9 0.020
PYA plan-1 C10 0.020
PYA plan-1 N5 0.020
PYA plan-1 C8A 0.020
PYA plan-1 C6 0.020
PYA plan-1 C7 0.020
PYA plan-1 C8 0.020
PYA plan-1 CB 0.020
PYA plan-1 H7 0.020
PYA plan-1 H8 0.020
PYA plan-1 H9 0.020
PYA plan-1 H10 0.020
PYA plan-2 N 0.020
PYA plan-2 CA 0.020
PYA plan-2 HN1 0.020
PYA plan-2 HN2 0.020
PYA plan-3 C 0.020
PYA plan-3 CA 0.020
PYA plan-3 O 0.020
PYA plan-3 OXT 0.020
# ------------------------------------------------------
|
