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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
2MM 2MM 'N,N-dimethyl-L-methionine ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MM
#
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
2MM OXT O OC -0.500 0.000 0.000 0.000
2MM C C C 0.000 -1.156 0.310 -0.364
2MM O O OC -0.500 -1.335 0.874 -1.465
2MM CA C CH1 0.000 -2.334 0.001 0.525
2MM HA H H 0.000 -2.029 0.082 1.577
2MM N N NT 0.000 -3.417 0.956 0.253
2MM CN1 C CH3 0.000 -3.988 0.737 -1.082
2MM HN1B H H 0.000 -4.742 1.457 -1.265
2MM HN1A H H 0.000 -3.225 0.831 -1.811
2MM HN1 H H 0.000 -4.407 -0.234 -1.132
2MM CN2 C CH3 0.000 -2.948 2.340 0.406
2MM HN2B H H 0.000 -3.761 3.005 0.272
2MM HN2A H H 0.000 -2.541 2.470 1.375
2MM HN2 H H 0.000 -2.203 2.542 -0.320
2MM CB C CH2 0.000 -2.825 -1.421 0.244
2MM HB H H 0.000 -1.995 -2.121 0.360
2MM HBA H H 0.000 -3.209 -1.478 -0.776
2MM CG C CH2 0.000 -3.939 -1.780 1.231
2MM HG H H 0.000 -4.767 -1.078 1.115
2MM HGA H H 0.000 -3.554 -1.721 2.251
2MM SD S S2 0.000 -4.521 -3.465 0.899
2MM CE C CH3 0.000 -5.816 -3.703 2.147
2MM HEB H H 0.000 -6.582 -2.979 2.019
2MM HEA H H 0.000 -6.240 -4.673 2.051
2MM HE H H 0.000 -5.405 -3.602 3.122
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
2MM OXT n/a C START
2MM C OXT CA .
2MM O C . .
2MM CA C CB .
2MM HA CA . .
2MM N CA CN2 .
2MM CN1 N HN1 .
2MM HN1B CN1 . .
2MM HN1A CN1 . .
2MM HN1 CN1 . .
2MM CN2 N HN2 .
2MM HN2B CN2 . .
2MM HN2A CN2 . .
2MM HN2 CN2 . .
2MM CB CA CG .
2MM HB CB . .
2MM HBA CB . .
2MM CG CB SD .
2MM HG CG . .
2MM HGA CG . .
2MM SD CG CE .
2MM CE SD HE .
2MM HEB CE . .
2MM HEA CE . .
2MM HE 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
2MM CE SD single 1.762 0.020
2MM HE CE single 1.059 0.020
2MM HEA CE single 1.059 0.020
2MM HEB CE single 1.059 0.020
2MM SD CG single 1.762 0.020
2MM CG CB single 1.524 0.020
2MM HG CG single 1.092 0.020
2MM HGA CG single 1.092 0.020
2MM CB CA single 1.524 0.020
2MM HB CB single 1.092 0.020
2MM HBA CB single 1.092 0.020
2MM CA C single 1.500 0.020
2MM N CA single 1.469 0.020
2MM HA CA single 1.099 0.020
2MM O C deloc 1.250 0.020
2MM C OXT deloc 1.250 0.020
2MM CN2 N single 1.469 0.020
2MM CN1 N single 1.469 0.020
2MM HN2 CN2 single 1.059 0.020
2MM HN2A CN2 single 1.059 0.020
2MM HN2B CN2 single 1.059 0.020
2MM HN1 CN1 single 1.059 0.020
2MM HN1A CN1 single 1.059 0.020
2MM HN1B CN1 single 1.059 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
2MM OXT C O 123.000 3.000
2MM OXT C CA 118.500 3.000
2MM O C CA 118.500 3.000
2MM C CA HA 108.810 3.000
2MM C CA N 109.500 3.000
2MM C CA CB 109.470 3.000
2MM HA CA N 109.500 3.000
2MM HA CA CB 108.340 3.000
2MM N CA CB 109.500 3.000
2MM CA N CN1 109.470 3.000
2MM CA N CN2 109.470 3.000
2MM CN1 N CN2 109.470 3.000
2MM N CN1 HN1B 109.470 3.000
2MM N CN1 HN1A 109.470 3.000
2MM N CN1 HN1 109.470 3.000
2MM HN1B CN1 HN1A 109.470 3.000
2MM HN1B CN1 HN1 109.470 3.000
2MM HN1A CN1 HN1 109.470 3.000
2MM N CN2 HN2B 109.470 3.000
2MM N CN2 HN2A 109.470 3.000
2MM N CN2 HN2 109.470 3.000
2MM HN2B CN2 HN2A 109.470 3.000
2MM HN2B CN2 HN2 109.470 3.000
2MM HN2A CN2 HN2 109.470 3.000
2MM CA CB HB 109.470 3.000
2MM CA CB HBA 109.470 3.000
2MM CA CB CG 111.000 3.000
2MM HB CB HBA 107.900 3.000
2MM HB CB CG 109.470 3.000
2MM HBA CB CG 109.470 3.000
2MM CB CG HG 109.470 3.000
2MM CB CG HGA 109.470 3.000
2MM CB CG SD 109.500 3.000
2MM HG CG HGA 107.900 3.000
2MM HG CG SD 109.500 3.000
2MM HGA CG SD 109.500 3.000
2MM CG SD CE 103.023 3.000
2MM SD CE HEB 109.500 3.000
2MM SD CE HEA 109.500 3.000
2MM SD CE HE 109.500 3.000
2MM HEB CE HEA 109.470 3.000
2MM HEB CE HE 109.470 3.000
2MM HEA CE HE 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
2MM var_1 OXT C CA CB -86.726 20.000 3
2MM var_2 C CA N CN2 -55.318 20.000 1
2MM var_3 CA N CN1 HN1 61.877 20.000 1
2MM var_4 CA N CN2 HN2 63.937 20.000 1
2MM var_5 C CA CB CG 174.989 20.000 3
2MM var_6 CA CB CG SD -179.996 20.000 3
2MM var_7 CB CG SD CE -179.998 20.000 1
2MM var_8 CG SD CE HE -59.974 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
2MM chir_01 CA CB C N negativ
2MM chir_02 N CA CN2 CN1 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
2MM plan-1 C 0.020
2MM plan-1 CA 0.000
2MM plan-1 O 0.000
2MM plan-1 OXT 0.000
# ------------------------------------------------------
|
