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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
AMQ AMQ '(S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMQ
#
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
AMQ OT2 O OC -0.500 0.000 0.000 0.000
AMQ C C C 0.000 -1.098 0.051 -0.598
AMQ OT1 O OC -0.500 -1.162 -0.241 -1.813
AMQ CA C CH1 0.000 -2.341 0.465 0.146
AMQ HA H H 0.000 -2.071 1.161 0.953
AMQ N N NH2 0.000 -3.268 1.127 -0.781
AMQ HN2 H H 0.000 -3.558 2.084 -0.618
AMQ H H H 0.000 -3.623 0.631 -1.590
AMQ CB C CH2 0.000 -3.015 -0.771 0.743
AMQ HB1 H H 0.000 -2.326 -1.263 1.432
AMQ HB2 H H 0.000 -3.282 -1.462 -0.059
AMQ CG C CR5 0.000 -4.259 -0.356 1.485
AMQ CD2 C CR5 0.000 -4.376 -0.017 2.789
AMQ CE2 C CH3 0.000 -3.270 0.029 3.811
AMQ HE23 H H 0.000 -2.838 -0.933 3.907
AMQ HE22 H H 0.000 -2.529 0.718 3.498
AMQ HE21 H H 0.000 -3.664 0.335 4.745
AMQ OE2 O O2 0.000 -5.669 0.276 2.993
AMQ NE1 N NRD5 0.000 -6.321 0.148 1.985
AMQ CD1 C CR5 0.000 -5.579 -0.240 0.981
AMQ OE1 O OH1 0.000 -5.990 -0.479 -0.290
AMQ HE1 H H 0.000 -5.975 0.243 -0.904
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
AMQ OT2 n/a C START
AMQ C OT2 CA .
AMQ OT1 C . .
AMQ CA C CB .
AMQ HA CA . .
AMQ N CA H .
AMQ HN2 N . .
AMQ H N . .
AMQ CB CA CG .
AMQ HB1 CB . .
AMQ HB2 CB . .
AMQ CG CB CD2 .
AMQ CD2 CG OE2 .
AMQ CE2 CD2 HE21 .
AMQ HE23 CE2 . .
AMQ HE22 CE2 . .
AMQ HE21 CE2 . .
AMQ OE2 CD2 NE1 .
AMQ NE1 OE2 CD1 .
AMQ CD1 NE1 OE1 .
AMQ OE1 CD1 HE1 .
AMQ HE1 OE1 . END
AMQ 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
AMQ N CA single 1.450 0.020
AMQ H N single 1.010 0.020
AMQ HN2 N single 1.010 0.020
AMQ CA C single 1.500 0.020
AMQ CB CA single 1.524 0.020
AMQ HA CA single 1.099 0.020
AMQ OT1 C deloc 1.250 0.020
AMQ C OT2 deloc 1.250 0.020
AMQ CG CB single 1.510 0.020
AMQ HB1 CB single 1.092 0.020
AMQ HB2 CB single 1.092 0.020
AMQ CG CD1 single 1.490 0.020
AMQ CD2 CG double 1.490 0.020
AMQ OE1 CD1 single 1.480 0.020
AMQ CD1 NE1 double 1.350 0.020
AMQ CE2 CD2 single 1.506 0.020
AMQ OE2 CD2 single 1.370 0.020
AMQ HE21 CE2 single 1.059 0.020
AMQ HE22 CE2 single 1.059 0.020
AMQ HE23 CE2 single 1.059 0.020
AMQ HE1 OE1 single 0.967 0.020
AMQ NE1 OE2 single 1.337 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
AMQ OT2 C OT1 123.000 3.000
AMQ OT2 C CA 118.500 3.000
AMQ OT1 C CA 118.500 3.000
AMQ C CA HA 108.810 3.000
AMQ C CA N 109.470 3.000
AMQ C CA CB 109.470 3.000
AMQ HA CA N 109.470 3.000
AMQ HA CA CB 108.340 3.000
AMQ N CA CB 109.470 3.000
AMQ CA N HN2 120.000 3.000
AMQ CA N H 120.000 3.000
AMQ HN2 N H 120.000 3.000
AMQ CA CB HB1 109.470 3.000
AMQ CA CB HB2 109.470 3.000
AMQ CA CB CG 109.470 3.000
AMQ HB1 CB HB2 107.900 3.000
AMQ HB1 CB CG 109.470 3.000
AMQ HB2 CB CG 109.470 3.000
AMQ CB CG CD2 126.000 3.000
AMQ CB CG CD1 126.000 3.000
AMQ CD2 CG CD1 108.000 3.000
AMQ CG CD2 CE2 126.000 3.000
AMQ CG CD2 OE2 108.000 3.000
AMQ CE2 CD2 OE2 108.000 3.000
AMQ CD2 CE2 HE23 109.470 3.000
AMQ CD2 CE2 HE22 109.470 3.000
AMQ CD2 CE2 HE21 109.470 3.000
AMQ HE23 CE2 HE22 109.470 3.000
AMQ HE23 CE2 HE21 109.470 3.000
AMQ HE22 CE2 HE21 109.470 3.000
AMQ CD2 OE2 NE1 120.000 3.000
AMQ OE2 NE1 CD1 108.000 3.000
AMQ NE1 CD1 OE1 108.000 3.000
AMQ NE1 CD1 CG 108.000 3.000
AMQ OE1 CD1 CG 108.000 3.000
AMQ CD1 OE1 HE1 120.000 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
AMQ var_1 OT2 C CA CB -90.045 20.000 3
AMQ var_2 C CA N H 59.995 20.000 1
AMQ var_3 C CA CB CG -179.960 20.000 3
AMQ var_4 CA CB CG CD2 -90.482 20.000 2
AMQ CONST_1 CB CG CD1 NE1 180.000 0.000 0
AMQ CONST_2 CB CG CD2 OE2 180.000 0.000 0
AMQ var_5 CG CD2 CE2 HE21 179.717 20.000 1
AMQ CONST_3 CG CD2 OE2 NE1 0.000 0.000 0
AMQ CONST_4 CD2 OE2 NE1 CD1 0.000 0.000 0
AMQ CONST_5 OE2 NE1 CD1 OE1 180.000 0.000 0
AMQ var_6 NE1 CD1 OE1 HE1 90.059 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
AMQ chir_01 CA N C CB 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
AMQ plan-1 N 0.020
AMQ plan-1 CA 0.020
AMQ plan-1 H 0.020
AMQ plan-1 HN2 0.020
AMQ plan-2 C 0.020
AMQ plan-2 CA 0.020
AMQ plan-2 OT1 0.020
AMQ plan-2 OT2 0.020
AMQ plan-3 CG 0.020
AMQ plan-3 CB 0.020
AMQ plan-3 CD1 0.020
AMQ plan-3 CD2 0.020
AMQ plan-3 NE1 0.020
AMQ plan-3 OE2 0.020
AMQ plan-3 OE1 0.020
AMQ plan-3 CE2 0.020
# ------------------------------------------------------
|
