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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
M3L M3L 'N-TRIMETHYLLYSINE ' peptide 33 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M3L
#
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
M3L N N NH2 0.000 0.000 0.000 0.000
M3L HN1 H H 0.000 0.887 0.001 0.490
M3L HN2 H H 0.000 -0.403 -0.881 -0.297
M3L CA C CH1 0.000 -0.695 1.264 -0.277
M3L HA H H 0.000 -0.738 1.428 -1.363
M3L CB C CH2 0.000 -2.116 1.198 0.285
M3L HB2 H H 0.000 -2.602 2.168 0.160
M3L HB3 H H 0.000 -2.076 0.948 1.347
M3L CG C CH2 0.000 -2.912 0.126 -0.464
M3L HG2 H H 0.000 -2.424 -0.843 -0.338
M3L HG3 H H 0.000 -2.950 0.378 -1.526
M3L CD C CH2 0.000 -4.333 0.060 0.098
M3L HD2 H H 0.000 -4.819 1.030 -0.028
M3L HD3 H H 0.000 -4.292 -0.190 1.161
M3L CE C CH2 0.000 -5.128 -1.012 -0.650
M3L HE2 H H 0.000 -4.641 -1.980 -0.523
M3L HE3 H H 0.000 -5.167 -0.761 -1.712
M3L NZ N NT 1.000 -6.493 -1.074 -0.110
M3L CM3 C CH3 0.000 -7.256 -2.104 -0.829
M3L HM33 H H 0.000 -6.784 -3.044 -0.706
M3L HM32 H H 0.000 -8.240 -2.149 -0.440
M3L HM31 H H 0.000 -7.295 -1.860 -1.859
M3L CM2 C CH3 0.000 -6.440 -1.412 1.318
M3L HM23 H H 0.000 -5.968 -2.352 1.441
M3L HM22 H H 0.000 -5.889 -0.670 1.836
M3L HM21 H H 0.000 -7.424 -1.458 1.707
M3L CM1 C CH3 0.000 -7.148 0.230 -0.281
M3L HM13 H H 0.000 -7.186 0.473 -1.311
M3L HM12 H H 0.000 -8.132 0.184 0.107
M3L HM11 H H 0.000 -6.598 0.972 0.237
M3L C C C 0.000 0.051 2.401 0.374
M3L O O OC -0.500 0.847 2.171 1.311
M3L OXT O OC -0.500 -0.127 3.574 -0.023
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
M3L N n/a CA START
M3L HN1 N . .
M3L HN2 N . .
M3L CA N C .
M3L HA CA . .
M3L CB CA CG .
M3L HB2 CB . .
M3L HB3 CB . .
M3L CG CB CD .
M3L HG2 CG . .
M3L HG3 CG . .
M3L CD CG CE .
M3L HD2 CD . .
M3L HD3 CD . .
M3L CE CD NZ .
M3L HE2 CE . .
M3L HE3 CE . .
M3L NZ CE CM1 .
M3L CM3 NZ HM31 .
M3L HM33 CM3 . .
M3L HM32 CM3 . .
M3L HM31 CM3 . .
M3L CM2 NZ HM21 .
M3L HM23 CM2 . .
M3L HM22 CM2 . .
M3L HM21 CM2 . .
M3L CM1 NZ HM11 .
M3L HM13 CM1 . .
M3L HM12 CM1 . .
M3L HM11 CM1 . .
M3L C CA . END
M3L O C . .
M3L 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
M3L CA N single 1.450 0.020
M3L CB CA single 1.524 0.020
M3L C CA single 1.500 0.020
M3L HA CA single 1.099 0.020
M3L CG CB single 1.524 0.020
M3L HB2 CB single 1.092 0.020
M3L HB3 CB single 1.092 0.020
M3L CD CG single 1.524 0.020
M3L HG2 CG single 1.092 0.020
M3L HG3 CG single 1.092 0.020
M3L CE CD single 1.524 0.020
M3L HD2 CD single 1.092 0.020
M3L HD3 CD single 1.092 0.020
M3L NZ CE single 1.469 0.020
M3L HE2 CE single 1.092 0.020
M3L HE3 CE single 1.092 0.020
M3L CM1 NZ single 1.469 0.020
M3L CM2 NZ single 1.469 0.020
M3L CM3 NZ single 1.469 0.020
M3L O C deloc 1.250 0.020
M3L OXT C deloc 1.250 0.020
M3L HM11 CM1 single 1.059 0.020
M3L HM12 CM1 single 1.059 0.020
M3L HM13 CM1 single 1.059 0.020
M3L HM21 CM2 single 1.059 0.020
M3L HM22 CM2 single 1.059 0.020
M3L HM23 CM2 single 1.059 0.020
M3L HM31 CM3 single 1.059 0.020
M3L HM32 CM3 single 1.059 0.020
M3L HM33 CM3 single 1.059 0.020
M3L HN1 N single 1.010 0.020
M3L 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
M3L HN1 N HN2 120.000 3.000
M3L HN1 N CA 120.000 3.000
M3L HN2 N CA 120.000 3.000
M3L N CA HA 109.470 3.000
M3L N CA CB 109.470 3.000
M3L N CA C 109.470 3.000
M3L HA CA CB 108.340 3.000
M3L HA CA C 108.810 3.000
M3L CB CA C 109.470 3.000
M3L CA CB HB2 109.470 3.000
M3L CA CB HB3 109.470 3.000
M3L CA CB CG 111.000 3.000
M3L HB2 CB HB3 107.900 3.000
M3L HB2 CB CG 109.470 3.000
M3L HB3 CB CG 109.470 3.000
M3L CB CG HG2 109.470 3.000
M3L CB CG HG3 109.470 3.000
M3L CB CG CD 111.000 3.000
M3L HG2 CG HG3 107.900 3.000
M3L HG2 CG CD 109.470 3.000
M3L HG3 CG CD 109.470 3.000
M3L CG CD HD2 109.470 3.000
M3L CG CD HD3 109.470 3.000
M3L CG CD CE 111.000 3.000
M3L HD2 CD HD3 107.900 3.000
M3L HD2 CD CE 109.470 3.000
M3L HD3 CD CE 109.470 3.000
M3L CD CE HE2 109.470 3.000
M3L CD CE HE3 109.470 3.000
M3L CD CE NZ 109.470 3.000
M3L HE2 CE HE3 107.900 3.000
M3L HE2 CE NZ 109.470 3.000
M3L HE3 CE NZ 109.470 3.000
M3L CE NZ CM3 109.470 3.000
M3L CE NZ CM2 109.470 3.000
M3L CE NZ CM1 109.470 3.000
M3L CM3 NZ CM2 109.470 3.000
M3L CM3 NZ CM1 109.470 3.000
M3L CM2 NZ CM1 109.470 3.000
M3L NZ CM3 HM33 109.470 3.000
M3L NZ CM3 HM32 109.470 3.000
M3L NZ CM3 HM31 109.470 3.000
M3L HM33 CM3 HM32 109.470 3.000
M3L HM33 CM3 HM31 109.470 3.000
M3L HM32 CM3 HM31 109.470 3.000
M3L NZ CM2 HM23 109.470 3.000
M3L NZ CM2 HM22 109.470 3.000
M3L NZ CM2 HM21 109.470 3.000
M3L HM23 CM2 HM22 109.470 3.000
M3L HM23 CM2 HM21 109.470 3.000
M3L HM22 CM2 HM21 109.470 3.000
M3L NZ CM1 HM13 109.470 3.000
M3L NZ CM1 HM12 109.470 3.000
M3L NZ CM1 HM11 109.470 3.000
M3L HM13 CM1 HM12 109.470 3.000
M3L HM13 CM1 HM11 109.470 3.000
M3L HM12 CM1 HM11 109.470 3.000
M3L CA C O 118.500 3.000
M3L CA C OXT 118.500 3.000
M3L 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
M3L var_1 HN2 N CA C 175.000 20.000 1
M3L var_2 N CA CB CG -65.009 20.000 3
M3L var_3 CA CB CG CD 180.000 20.000 3
M3L var_4 CB CG CD CE -179.973 20.000 3
M3L var_5 CG CD CE NZ -179.974 20.000 3
M3L var_6 CD CE NZ CM1 60.021 20.000 1
M3L var_7 CE NZ CM3 HM31 -60.024 20.000 1
M3L var_8 CE NZ CM2 HM21 -179.965 20.000 1
M3L var_9 CE NZ CM1 HM11 -60.062 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
M3L chir_01 CA N CB C negativ
M3L chir_02 NZ CE CM1 CM2 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
M3L plan-1 N 0.020
M3L plan-1 CA 0.020
M3L plan-1 HN1 0.020
M3L plan-1 HN2 0.020
M3L plan-2 C 0.020
M3L plan-2 CA 0.020
M3L plan-2 O 0.020
M3L plan-2 OXT 0.020
# ------------------------------------------------------
|
