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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
MLY MLY 'N-DIMETHYL-LYSINE ' peptide 29 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLY
#
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
MLY N N NH2 0.000 0.000 0.000 0.000
MLY HN1 H H 0.000 0.863 -0.521 -0.105
MLY HN2 H H 0.000 -0.569 0.189 -0.817
MLY CA C CH1 0.000 -0.423 0.477 1.324
MLY HA H H 0.000 -0.419 1.576 1.336
MLY CB C CH2 0.000 -1.835 -0.030 1.620
MLY HB2 H H 0.000 -2.149 0.324 2.604
MLY HB3 H H 0.000 -1.839 -1.122 1.610
MLY CG C CH2 0.000 -2.800 0.494 0.557
MLY HG2 H H 0.000 -2.483 0.139 -0.426
MLY HG3 H H 0.000 -2.793 1.586 0.568
MLY CD C CH2 0.000 -4.212 -0.013 0.853
MLY HD2 H H 0.000 -4.525 0.342 1.838
MLY HD3 H H 0.000 -4.215 -1.105 0.843
MLY CE C CH2 0.000 -5.178 0.511 -0.210
MLY HE2 H H 0.000 -4.861 0.158 -1.193
MLY HE3 H H 0.000 -5.173 1.603 -0.197
MLY NZ N NT 0.000 -6.533 0.024 0.075
MLY CH2 C CH3 0.000 -6.505 -1.433 -0.104
MLY HH23 H H 0.000 -7.487 -1.819 -0.013
MLY HH22 H H 0.000 -6.122 -1.664 -1.064
MLY HH21 H H 0.000 -5.885 -1.868 0.637
MLY CH1 C CH3 0.000 -7.406 0.561 -0.977
MLY HH13 H H 0.000 -7.375 1.619 -0.955
MLY HH12 H H 0.000 -7.073 0.217 -1.922
MLY HH11 H H 0.000 -8.400 0.234 -0.812
MLY C C C 0.000 0.528 -0.039 2.371
MLY O O OC -0.500 1.112 -1.133 2.202
MLY OXT O OC -0.500 0.735 0.624 3.411
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
MLY N n/a CA START
MLY HN1 N . .
MLY HN2 N . .
MLY CA N C .
MLY HA CA . .
MLY CB CA CG .
MLY HB2 CB . .
MLY HB3 CB . .
MLY CG CB CD .
MLY HG2 CG . .
MLY HG3 CG . .
MLY CD CG CE .
MLY HD2 CD . .
MLY HD3 CD . .
MLY CE CD NZ .
MLY HE2 CE . .
MLY HE3 CE . .
MLY NZ CE CH1 .
MLY CH2 NZ HH21 .
MLY HH23 CH2 . .
MLY HH22 CH2 . .
MLY HH21 CH2 . .
MLY CH1 NZ HH11 .
MLY HH13 CH1 . .
MLY HH12 CH1 . .
MLY HH11 CH1 . .
MLY C CA . END
MLY O C . .
MLY OXT C . .
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
MLY CA N single 1.450 0.020
MLY CB CA single 1.524 0.020
MLY C CA single 1.500 0.020
MLY HA CA single 1.099 0.020
MLY CG CB single 1.524 0.020
MLY HB2 CB single 1.092 0.020
MLY HB3 CB single 1.092 0.020
MLY CD CG single 1.524 0.020
MLY HG2 CG single 1.092 0.020
MLY HG3 CG single 1.092 0.020
MLY CE CD single 1.524 0.020
MLY HD2 CD single 1.092 0.020
MLY HD3 CD single 1.092 0.020
MLY NZ CE single 1.469 0.020
MLY HE2 CE single 1.092 0.020
MLY HE3 CE single 1.092 0.020
MLY CH1 NZ single 1.469 0.020
MLY CH2 NZ single 1.469 0.020
MLY HH11 CH1 single 1.059 0.020
MLY HH12 CH1 single 1.059 0.020
MLY HH13 CH1 single 1.059 0.020
MLY HH21 CH2 single 1.059 0.020
MLY HH22 CH2 single 1.059 0.020
MLY HH23 CH2 single 1.059 0.020
MLY O C deloc 1.250 0.020
MLY OXT C deloc 1.250 0.020
MLY HN1 N single 1.010 0.020
MLY 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
MLY HN1 N HN2 120.000 3.000
MLY HN1 N CA 120.000 3.000
MLY HN2 N CA 120.000 3.000
MLY N CA HA 109.470 3.000
MLY N CA CB 109.470 3.000
MLY N CA C 109.470 3.000
MLY HA CA CB 108.340 3.000
MLY HA CA C 108.810 3.000
MLY CB CA C 109.470 3.000
MLY CA CB HB2 109.470 3.000
MLY CA CB HB3 109.470 3.000
MLY CA CB CG 111.000 3.000
MLY HB2 CB HB3 107.900 3.000
MLY HB2 CB CG 109.470 3.000
MLY HB3 CB CG 109.470 3.000
MLY CB CG HG2 109.470 3.000
MLY CB CG HG3 109.470 3.000
MLY CB CG CD 111.000 3.000
MLY HG2 CG HG3 107.900 3.000
MLY HG2 CG CD 109.470 3.000
MLY HG3 CG CD 109.470 3.000
MLY CG CD HD2 109.470 3.000
MLY CG CD HD3 109.470 3.000
MLY CG CD CE 111.000 3.000
MLY HD2 CD HD3 107.900 3.000
MLY HD2 CD CE 109.470 3.000
MLY HD3 CD CE 109.470 3.000
MLY CD CE HE2 109.470 3.000
MLY CD CE HE3 109.470 3.000
MLY CD CE NZ 109.470 3.000
MLY HE2 CE HE3 107.900 3.000
MLY HE2 CE NZ 109.470 3.000
MLY HE3 CE NZ 109.470 3.000
MLY CE NZ CH2 109.470 3.000
MLY CE NZ CH1 109.470 3.000
MLY CH2 NZ CH1 109.470 3.000
MLY NZ CH2 HH23 109.470 3.000
MLY NZ CH2 HH22 109.470 3.000
MLY NZ CH2 HH21 109.470 3.000
MLY HH23 CH2 HH22 109.470 3.000
MLY HH23 CH2 HH21 109.470 3.000
MLY HH22 CH2 HH21 109.470 3.000
MLY NZ CH1 HH13 109.470 3.000
MLY NZ CH1 HH12 109.470 3.000
MLY NZ CH1 HH11 109.470 3.000
MLY HH13 CH1 HH12 109.470 3.000
MLY HH13 CH1 HH11 109.470 3.000
MLY HH12 CH1 HH11 109.470 3.000
MLY CA C O 118.500 3.000
MLY CA C OXT 118.500 3.000
MLY 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
MLY var_1 HN2 N CA C 175.000 20.000 1
MLY var_2 N CA CB CG -59.935 20.000 3
MLY var_3 CA CB CG CD -179.968 20.000 3
MLY var_4 CB CG CD CE 179.978 20.000 3
MLY var_5 CG CD CE NZ 179.921 20.000 3
MLY var_6 CD CE NZ CH1 179.960 20.000 1
MLY var_7 CE NZ CH2 HH21 66.187 20.000 1
MLY var_8 CE NZ CH1 HH11 -179.983 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
MLY chir_01 CA N CB C negativ
MLY chir_02 NZ CE CH1 CH2 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
MLY plan-1 N 0.020
MLY plan-1 CA 0.020
MLY plan-1 HN1 0.020
MLY plan-1 HN2 0.020
MLY plan-2 C 0.020
MLY plan-2 CA 0.020
MLY plan-2 O 0.020
MLY plan-2 OXT 0.020
# ------------------------------------------------------
|
