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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
AME AME 'N-ACETYLMETHIONINE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AME
#
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
AME OXT O OC -0.500 0.000 0.000 0.000
AME C C C 0.000 -1.157 0.047 -0.474
AME O O OC -0.500 -1.325 0.275 -1.692
AME CA C CH1 0.000 -2.348 -0.170 0.423
AME HA H H 0.000 -2.354 0.592 1.215
AME N N NH1 0.000 -3.578 -0.065 -0.366
AME HN1 H H 0.000 -4.011 -0.898 -0.739
AME CT1 C C 0.000 -4.133 1.142 -0.593
AME OT O O 0.000 -3.613 2.142 -0.144
AME CT2 C CH3 0.000 -5.398 1.250 -1.404
AME HT21 H H 0.000 -6.238 1.184 -0.761
AME HT22 H H 0.000 -5.416 2.180 -1.911
AME HT23 H H 0.000 -5.434 0.462 -2.111
AME CB C CH2 0.000 -2.264 -1.561 1.054
AME HB2 H H 0.000 -1.306 -1.670 1.567
AME HB1 H H 0.000 -2.347 -2.320 0.273
AME CG C CH2 0.000 -3.405 -1.735 2.059
AME HG2 H H 0.000 -4.362 -1.624 1.545
AME HG1 H H 0.000 -3.322 -0.974 2.838
AME SD S S2 0.000 -3.305 -3.384 2.808
AME CE C CH3 0.000 -4.735 -3.311 3.922
AME HE1 H H 0.000 -4.827 -4.224 4.457
AME HE2 H H 0.000 -4.614 -2.516 4.617
AME HE3 H H 0.000 -5.623 -3.148 3.363
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
AME OXT n/a C START
AME C OXT CA .
AME O C . .
AME CA C CB .
AME HA CA . .
AME N CA CT1 .
AME HN1 N . .
AME CT1 N CT2 .
AME OT CT1 . .
AME CT2 CT1 HT23 .
AME HT21 CT2 . .
AME HT22 CT2 . .
AME HT23 CT2 . .
AME CB CA CG .
AME HB2 CB . .
AME HB1 CB . .
AME CG CB SD .
AME HG2 CG . .
AME HG1 CG . .
AME SD CG CE .
AME CE SD HE3 .
AME HE1 CE . .
AME HE2 CE . .
AME HE3 CE . END
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
AME CT2 CT1 single 1.500 0.020
AME HT23 CT2 single 1.059 0.020
AME HT22 CT2 single 1.059 0.020
AME HT21 CT2 single 1.059 0.020
AME OT CT1 double 1.220 0.020
AME CT1 N single 1.330 0.020
AME CG CB single 1.524 0.020
AME CB CA single 1.524 0.020
AME HB2 CB single 1.092 0.020
AME HB1 CB single 1.092 0.020
AME SD CG single 1.762 0.020
AME HG2 CG single 1.092 0.020
AME HG1 CG single 1.092 0.020
AME CE SD single 1.762 0.020
AME HE3 CE single 1.059 0.020
AME HE2 CE single 1.059 0.020
AME HE1 CE single 1.059 0.020
AME O C deloc 1.250 0.020
AME C OXT deloc 1.250 0.020
AME CA C single 1.500 0.020
AME N CA single 1.450 0.020
AME HN1 N single 1.010 0.020
AME HA CA single 1.099 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
AME OXT C O 123.000 3.000
AME OXT C CA 118.500 3.000
AME O C CA 118.500 3.000
AME C CA HA 108.810 3.000
AME C CA N 111.600 3.000
AME C CA CB 109.470 3.000
AME HA CA N 108.550 3.000
AME HA CA CB 108.340 3.000
AME N CA CB 110.000 3.000
AME CA N HN1 118.500 3.000
AME CA N CT1 121.500 3.000
AME HN1 N CT1 120.000 3.000
AME N CT1 OT 123.000 3.000
AME N CT1 CT2 116.500 3.000
AME OT CT1 CT2 123.000 3.000
AME CT1 CT2 HT21 109.470 3.000
AME CT1 CT2 HT22 109.470 3.000
AME CT1 CT2 HT23 109.470 3.000
AME HT21 CT2 HT22 109.470 3.000
AME HT21 CT2 HT23 109.470 3.000
AME HT22 CT2 HT23 109.470 3.000
AME CA CB HB2 109.470 3.000
AME CA CB HB1 109.470 3.000
AME CA CB CG 111.000 3.000
AME HB2 CB HB1 107.900 3.000
AME HB2 CB CG 109.470 3.000
AME HB1 CB CG 109.470 3.000
AME CB CG HG2 109.470 3.000
AME CB CG HG1 109.470 3.000
AME CB CG SD 109.500 3.000
AME HG2 CG HG1 107.900 3.000
AME HG2 CG SD 109.500 3.000
AME HG1 CG SD 109.500 3.000
AME CG SD CE 99.965 3.000
AME SD CE HE1 109.500 3.000
AME SD CE HE2 109.500 3.000
AME SD CE HE3 109.500 3.000
AME HE1 CE HE2 109.470 3.000
AME HE1 CE HE3 109.470 3.000
AME HE2 CE HE3 109.470 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
AME var_1 OXT C CA CB -60.025 20.000 3
AME var_2 C CA N CT1 -85.025 20.000 3
AME CONST_1 CA N CT1 CT2 180.000 0.000 0
AME var_3 N CT1 CT2 HT23 -29.948 20.000 1
AME var_4 C CA CB CG 175.000 20.000 3
AME var_5 CA CB CG SD -179.971 20.000 3
AME var_6 CB CG SD CE 179.984 20.000 1
AME var_7 CG SD CE HE3 60.049 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
AME chir_01 CA CB C N 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
AME plan-1 CT1 0.020
AME plan-1 CT2 0.020
AME plan-1 OT 0.020
AME plan-1 N 0.020
AME plan-1 HN1 0.020
AME plan-2 C 0.020
AME plan-2 O 0.020
AME plan-2 OXT 0.020
AME plan-2 CA 0.020
AME plan-3 N 0.020
AME plan-3 CT1 0.020
AME plan-3 CA 0.020
AME plan-3 HN1 0.020
# ------------------------------------------------------
|
