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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
PRR PRR '3-(METHYL-PYRIDINIUM)ALANINE ' peptide 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRR
#
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
PRR N N NH2 0.000 0.000 0.000 0.000
PRR HN1 H H 0.000 0.765 -0.123 -0.654
PRR HN2 H H 0.000 0.171 0.468 0.883
PRR CA C CH1 0.000 -1.344 -0.496 -0.329
PRR HA H H 0.000 -1.621 -1.296 0.371
PRR C5 C CH2 0.000 -2.351 0.651 -0.218
PRR H51 H H 0.000 -3.333 0.306 -0.548
PRR H52 H H 0.000 -2.027 1.482 -0.848
PRR C8 C CR6 0.000 -2.434 1.108 1.216
PRR C9 C CR16 0.000 -3.346 0.534 2.082
PRR H9 H H 0.000 -4.003 -0.250 1.725
PRR N1 N NR6 1.000 -3.426 0.929 3.336
PRR C10 C CH3 0.000 -4.401 0.291 4.225
PRR H103 H H 0.000 -4.560 -0.709 3.914
PRR H102 H H 0.000 -4.031 0.298 5.217
PRR H101 H H 0.000 -5.316 0.823 4.185
PRR C4 C CR16 0.000 -1.599 2.110 1.684
PRR H4 H H 0.000 -0.875 2.579 1.028
PRR C3 C CR16 0.000 -1.710 2.499 3.010
PRR H3 H H 0.000 -1.072 3.277 3.409
PRR C2 C CR16 0.000 -2.647 1.878 3.816
PRR HC2 H H 0.000 -2.742 2.176 4.853
PRR C C C 0.000 -1.349 -1.034 -1.737
PRR O O OC -0.500 -0.457 -0.687 -2.543
PRR OXT O OC -0.500 -2.245 -1.828 -2.099
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
PRR N n/a CA START
PRR HN1 N . .
PRR HN2 N . .
PRR CA N C .
PRR HA CA . .
PRR C5 CA C8 .
PRR H51 C5 . .
PRR H52 C5 . .
PRR C8 C5 C4 .
PRR C9 C8 N1 .
PRR H9 C9 . .
PRR N1 C9 C10 .
PRR C10 N1 H101 .
PRR H103 C10 . .
PRR H102 C10 . .
PRR H101 C10 . .
PRR C4 C8 C3 .
PRR H4 C4 . .
PRR C3 C4 C2 .
PRR H3 C3 . .
PRR C2 C3 HC2 .
PRR HC2 C2 . .
PRR C CA . END
PRR O C . .
PRR OXT C . .
PRR 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
PRR CA N single 1.450 0.020
PRR C CA single 1.500 0.020
PRR C5 CA single 1.524 0.020
PRR HA CA single 1.099 0.020
PRR O C deloc 1.250 0.020
PRR OXT C deloc 1.250 0.020
PRR N1 C2 single 1.337 0.020
PRR N1 C9 double 1.337 0.020
PRR C10 N1 single 1.465 0.020
PRR C2 C3 double 1.390 0.020
PRR HC2 C2 single 1.083 0.020
PRR C3 C4 single 1.390 0.020
PRR H3 C3 single 1.083 0.020
PRR C4 C8 double 1.390 0.020
PRR H4 C4 single 1.083 0.020
PRR C8 C5 single 1.511 0.020
PRR H51 C5 single 1.092 0.020
PRR H52 C5 single 1.092 0.020
PRR C9 C8 single 1.390 0.020
PRR H9 C9 single 1.083 0.020
PRR H101 C10 single 1.059 0.020
PRR H102 C10 single 1.059 0.020
PRR H103 C10 single 1.059 0.020
PRR HN1 N single 1.010 0.020
PRR 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
PRR HN1 N HN2 120.000 3.000
PRR HN1 N CA 120.000 3.000
PRR HN2 N CA 120.000 3.000
PRR N CA HA 109.470 3.000
PRR N CA C5 109.470 3.000
PRR N CA C 109.470 3.000
PRR HA CA C5 108.340 3.000
PRR HA CA C 108.810 3.000
PRR C5 CA C 109.470 3.000
PRR CA C5 H51 109.470 3.000
PRR CA C5 H52 109.470 3.000
PRR CA C5 C8 109.470 3.000
PRR H51 C5 H52 107.900 3.000
PRR H51 C5 C8 109.470 3.000
PRR H52 C5 C8 109.470 3.000
PRR C5 C8 C9 120.000 3.000
PRR C5 C8 C4 120.000 3.000
PRR C9 C8 C4 120.000 3.000
PRR C8 C9 H9 120.000 3.000
PRR C8 C9 N1 120.000 3.000
PRR H9 C9 N1 120.000 3.000
PRR C9 N1 C10 120.000 3.000
PRR C9 N1 C2 120.000 3.000
PRR C10 N1 C2 120.000 3.000
PRR N1 C10 H103 109.470 3.000
PRR N1 C10 H102 109.470 3.000
PRR N1 C10 H101 109.470 3.000
PRR H103 C10 H102 109.470 3.000
PRR H103 C10 H101 109.470 3.000
PRR H102 C10 H101 109.470 3.000
PRR C8 C4 H4 120.000 3.000
PRR C8 C4 C3 120.000 3.000
PRR H4 C4 C3 120.000 3.000
PRR C4 C3 H3 120.000 3.000
PRR C4 C3 C2 120.000 3.000
PRR H3 C3 C2 120.000 3.000
PRR C3 C2 HC2 120.000 3.000
PRR C3 C2 N1 120.000 3.000
PRR HC2 C2 N1 120.000 3.000
PRR CA C O 118.500 3.000
PRR CA C OXT 118.500 3.000
PRR 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
PRR var_1 HN2 N CA C 175.000 20.000 1
PRR var_2 N CA C5 C8 -65.032 20.000 3
PRR var_3 CA C5 C8 C4 90.056 20.000 2
PRR CONST_1 C5 C8 C9 N1 180.000 0.000 0
PRR CONST_2 C8 C9 N1 C10 180.000 0.000 0
PRR CONST_3 C9 N1 C2 C3 0.000 0.000 0
PRR var_4 C9 N1 C10 H101 -90.311 20.000 1
PRR CONST_4 C5 C8 C4 C3 180.000 0.000 0
PRR CONST_5 C8 C4 C3 C2 0.000 0.000 0
PRR CONST_6 C4 C3 C2 N1 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
PRR chir_01 CA N C C5 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
PRR plan-1 N 0.020
PRR plan-1 CA 0.020
PRR plan-1 HN1 0.020
PRR plan-1 HN2 0.020
PRR plan-2 C 0.020
PRR plan-2 CA 0.020
PRR plan-2 O 0.020
PRR plan-2 OXT 0.020
PRR plan-3 N1 0.020
PRR plan-3 C2 0.020
PRR plan-3 C9 0.020
PRR plan-3 C10 0.020
PRR plan-3 C3 0.020
PRR plan-3 C4 0.020
PRR plan-3 C8 0.020
PRR plan-3 HC2 0.020
PRR plan-3 H3 0.020
PRR plan-3 H4 0.020
PRR plan-3 C5 0.020
PRR plan-3 H9 0.020
# ------------------------------------------------------
|
