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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
MEA MEA 'N-METHYLPHENYLALANINE ' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEA
#
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
MEA OXT O OC -0.500 0.000 0.000 0.000
MEA C C C 0.000 -0.774 -0.968 0.170
MEA O O OC -0.500 -0.330 -2.059 0.589
MEA CA C CH1 0.000 -2.244 -0.819 -0.131
MEA HA H H 0.000 -2.377 -0.555 -1.190
MEA N N NH1 0.000 -2.932 -2.086 0.148
MEA H H H 0.000 -3.397 -2.305 1.017
MEA C1 C CH3 0.000 -2.853 -2.993 -1.005
MEA HC3 H H 0.000 -3.356 -3.899 -0.782
MEA HC2 H H 0.000 -3.308 -2.539 -1.849
MEA HC1 H H 0.000 -1.837 -3.202 -1.226
MEA CB C CH2 0.000 -2.834 0.286 0.747
MEA HB1 H H 0.000 -2.263 1.206 0.606
MEA HB2 H H 0.000 -2.781 -0.016 1.795
MEA CG C CR6 0.000 -4.271 0.521 0.362
MEA CD2 C CR16 0.000 -4.584 1.453 -0.611
MEA HD2 H H 0.000 -3.796 2.017 -1.093
MEA CE2 C CR16 0.000 -5.902 1.664 -0.967
MEA HE2 H H 0.000 -6.146 2.389 -1.734
MEA CZ C CR16 0.000 -6.910 0.950 -0.346
MEA HZ H H 0.000 -7.943 1.119 -0.623
MEA CE1 C CR16 0.000 -6.598 0.021 0.629
MEA HE1 H H 0.000 -7.387 -0.539 1.115
MEA CD1 C CR16 0.000 -5.279 -0.192 0.984
MEA HD1 H H 0.000 -5.036 -0.919 1.749
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
MEA OXT n/a C START
MEA C OXT CA .
MEA O C . .
MEA CA C CB .
MEA HA CA . .
MEA N CA C1 .
MEA H N . .
MEA C1 N HC1 .
MEA HC3 C1 . .
MEA HC2 C1 . .
MEA HC1 C1 . .
MEA CB CA CG .
MEA HB1 CB . .
MEA HB2 CB . .
MEA CG CB CD2 .
MEA CD2 CG CE2 .
MEA HD2 CD2 . .
MEA CE2 CD2 CZ .
MEA HE2 CE2 . .
MEA CZ CE2 CE1 .
MEA HZ CZ . .
MEA CE1 CZ CD1 .
MEA HE1 CE1 . .
MEA CD1 CE1 HD1 .
MEA HD1 CD1 . END
MEA 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
MEA C1 N single 1.450 0.020
MEA HC1 C1 single 1.059 0.020
MEA HC2 C1 single 1.059 0.020
MEA HC3 C1 single 1.059 0.020
MEA N CA single 1.450 0.020
MEA H N single 1.010 0.020
MEA CA C single 1.500 0.020
MEA CB CA single 1.524 0.020
MEA HA CA single 1.099 0.020
MEA O C deloc 1.250 0.020
MEA C OXT deloc 1.250 0.020
MEA CG CB single 1.511 0.020
MEA HB1 CB single 1.092 0.020
MEA HB2 CB single 1.092 0.020
MEA CG CD1 double 1.390 0.020
MEA CD2 CG single 1.390 0.020
MEA CD1 CE1 single 1.390 0.020
MEA HD1 CD1 single 1.083 0.020
MEA CE1 CZ double 1.390 0.020
MEA HE1 CE1 single 1.083 0.020
MEA CZ CE2 single 1.390 0.020
MEA HZ CZ single 1.083 0.020
MEA CE2 CD2 double 1.390 0.020
MEA HE2 CE2 single 1.083 0.020
MEA HD2 CD2 single 1.083 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
MEA OXT C O 123.000 3.000
MEA OXT C CA 118.500 3.000
MEA O C CA 118.500 3.000
MEA C CA HA 108.810 3.000
MEA C CA N 111.600 3.000
MEA C CA CB 109.470 3.000
MEA HA CA N 108.550 3.000
MEA HA CA CB 108.340 3.000
MEA N CA CB 110.000 3.000
MEA CA N H 118.500 3.000
MEA CA N C1 120.000 3.000
MEA H N C1 118.500 3.000
MEA N C1 HC3 109.470 3.000
MEA N C1 HC2 109.470 3.000
MEA N C1 HC1 109.470 3.000
MEA HC3 C1 HC2 109.470 3.000
MEA HC3 C1 HC1 109.470 3.000
MEA HC2 C1 HC1 109.470 3.000
MEA CA CB HB1 109.470 3.000
MEA CA CB HB2 109.470 3.000
MEA CA CB CG 109.470 3.000
MEA HB1 CB HB2 107.900 3.000
MEA HB1 CB CG 109.470 3.000
MEA HB2 CB CG 109.470 3.000
MEA CB CG CD2 120.000 3.000
MEA CB CG CD1 120.000 3.000
MEA CD2 CG CD1 120.000 3.000
MEA CG CD2 HD2 120.000 3.000
MEA CG CD2 CE2 120.000 3.000
MEA HD2 CD2 CE2 120.000 3.000
MEA CD2 CE2 HE2 120.000 3.000
MEA CD2 CE2 CZ 120.000 3.000
MEA HE2 CE2 CZ 120.000 3.000
MEA CE2 CZ HZ 120.000 3.000
MEA CE2 CZ CE1 120.000 3.000
MEA HZ CZ CE1 120.000 3.000
MEA CZ CE1 HE1 120.000 3.000
MEA CZ CE1 CD1 120.000 3.000
MEA HE1 CE1 CD1 120.000 3.000
MEA CE1 CD1 HD1 120.000 3.000
MEA CE1 CD1 CG 120.000 3.000
MEA HD1 CD1 CG 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
MEA var_1 OXT C CA CB -59.969 20.000 3
MEA var_2 C CA N C1 -85.003 20.000 3
MEA var_3 CA N C1 HC1 60.040 20.000 1
MEA var_4 C CA CB CG 174.972 20.000 3
MEA var_5 CA CB CG CD2 -90.232 20.000 2
MEA CONST_1 CB CG CD1 CE1 180.000 0.000 0
MEA CONST_2 CB CG CD2 CE2 180.000 0.000 0
MEA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
MEA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
MEA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
MEA CONST_6 CZ CE1 CD1 CG 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
MEA 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
MEA plan-1 N 0.020
MEA plan-1 C1 0.020
MEA plan-1 CA 0.020
MEA plan-1 H 0.020
MEA plan-2 C 0.020
MEA plan-2 CA 0.020
MEA plan-2 O 0.020
MEA plan-2 OXT 0.020
MEA plan-3 CG 0.020
MEA plan-3 CB 0.020
MEA plan-3 CD1 0.020
MEA plan-3 CD2 0.020
MEA plan-3 CE1 0.020
MEA plan-3 CZ 0.020
MEA plan-3 CE2 0.020
MEA plan-3 HD1 0.020
MEA plan-3 HE1 0.020
MEA plan-3 HZ 0.020
MEA plan-3 HE2 0.020
MEA plan-3 HD2 0.020
# ------------------------------------------------------
|
