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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
M2L M2L '(2R)-2-amino-3-(2-dimethylaminoethyl' peptide 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M2L
#
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
M2L N N NH2 0.000 0.000 0.000 0.000
M2L HN1 H H 0.000 0.883 -0.063 -0.493
M2L HN2 H H 0.000 -0.393 0.912 0.200
M2L CA C CH1 0.000 -0.704 -1.219 0.420
M2L HA H H 0.000 -0.740 -1.261 1.518
M2L CB C CH2 0.000 -2.128 -1.203 -0.137
M2L HB H H 0.000 -2.651 -2.110 0.174
M2L HBA H H 0.000 -2.091 -1.162 -1.228
M2L SG S S2 0.000 -3.009 0.252 0.495
M2L CD C CH2 0.000 -4.649 0.098 -0.264
M2L HD H H 0.000 -5.107 -0.842 0.051
M2L HDA H H 0.000 -4.548 0.106 -1.351
M2L CE C CH2 0.000 -5.528 1.269 0.178
M2L HE H H 0.000 -5.066 2.208 -0.137
M2L HEA H H 0.000 -5.625 1.260 1.265
M2L NZ N NT 0.000 -6.856 1.145 -0.436
M2L CM2 C CH3 0.000 -7.648 2.364 -0.231
M2L HM2B H H 0.000 -8.599 2.248 -0.683
M2L HM2A H H 0.000 -7.769 2.536 0.807
M2L HM2 H H 0.000 -7.147 3.188 -0.668
M2L CM1 C CH3 0.000 -7.564 -0.036 0.076
M2L HM1B H H 0.000 -8.517 -0.102 -0.382
M2L HM1A H H 0.000 -7.004 -0.907 -0.145
M2L HM1 H H 0.000 -7.682 0.051 1.125
M2L C C C 0.000 0.028 -2.427 -0.105
M2L O O OC -0.500 0.820 -2.310 -1.066
M2L OXT O OC -0.500 -0.157 -3.548 0.420
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
M2L N n/a CA START
M2L HN1 N . .
M2L HN2 N . .
M2L CA N C .
M2L HA CA . .
M2L CB CA SG .
M2L HB CB . .
M2L HBA CB . .
M2L SG CB CD .
M2L CD SG CE .
M2L HD CD . .
M2L HDA CD . .
M2L CE CD NZ .
M2L HE CE . .
M2L HEA CE . .
M2L NZ CE CM1 .
M2L CM2 NZ HM2 .
M2L HM2B CM2 . .
M2L HM2A CM2 . .
M2L HM2 CM2 . .
M2L CM1 NZ HM1 .
M2L HM1B CM1 . .
M2L HM1A CM1 . .
M2L HM1 CM1 . .
M2L C CA . END
M2L O C . .
M2L 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
M2L CA N single 1.450 0.020
M2L C CA single 1.500 0.020
M2L CB CA single 1.524 0.020
M2L HA CA single 1.099 0.020
M2L SG CB single 1.762 0.020
M2L HB CB single 1.092 0.020
M2L HBA CB single 1.092 0.020
M2L CD SG single 1.762 0.020
M2L CE CD single 1.524 0.020
M2L HD CD single 1.092 0.020
M2L HDA CD single 1.092 0.020
M2L NZ CE single 1.469 0.020
M2L HE CE single 1.092 0.020
M2L HEA CE single 1.092 0.020
M2L CM1 NZ single 1.469 0.020
M2L CM2 NZ single 1.469 0.020
M2L HM1 CM1 single 1.059 0.020
M2L HM1A CM1 single 1.059 0.020
M2L HM1B CM1 single 1.059 0.020
M2L HM2 CM2 single 1.059 0.020
M2L HM2A CM2 single 1.059 0.020
M2L HM2B CM2 single 1.059 0.020
M2L O C deloc 1.250 0.020
M2L OXT C deloc 1.250 0.020
M2L HN1 N single 1.010 0.020
M2L 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
M2L HN1 N HN2 120.000 3.000
M2L HN1 N CA 120.000 3.000
M2L HN2 N CA 120.000 3.000
M2L N CA HA 109.470 3.000
M2L N CA CB 109.470 3.000
M2L N CA C 109.470 3.000
M2L HA CA CB 108.340 3.000
M2L HA CA C 108.810 3.000
M2L CB CA C 109.470 3.000
M2L CA CB HB 109.470 3.000
M2L CA CB HBA 109.470 3.000
M2L CA CB SG 109.500 3.000
M2L HB CB HBA 107.900 3.000
M2L HB CB SG 109.500 3.000
M2L HBA CB SG 109.500 3.000
M2L CB SG CD 103.012 3.000
M2L SG CD HD 109.500 3.000
M2L SG CD HDA 109.500 3.000
M2L SG CD CE 109.500 3.000
M2L HD CD HDA 107.900 3.000
M2L HD CD CE 109.470 3.000
M2L HDA CD CE 109.470 3.000
M2L CD CE HE 109.470 3.000
M2L CD CE HEA 109.470 3.000
M2L CD CE NZ 109.470 3.000
M2L HE CE HEA 107.900 3.000
M2L HE CE NZ 109.470 3.000
M2L HEA CE NZ 109.470 3.000
M2L CE NZ CM2 109.470 3.000
M2L CE NZ CM1 109.470 3.000
M2L CM2 NZ CM1 109.470 3.000
M2L NZ CM2 HM2B 109.470 3.000
M2L NZ CM2 HM2A 109.470 3.000
M2L NZ CM2 HM2 109.470 3.000
M2L HM2B CM2 HM2A 109.470 3.000
M2L HM2B CM2 HM2 109.470 3.000
M2L HM2A CM2 HM2 109.470 3.000
M2L NZ CM1 HM1B 109.470 3.000
M2L NZ CM1 HM1A 109.470 3.000
M2L NZ CM1 HM1 109.470 3.000
M2L HM1B CM1 HM1A 109.470 3.000
M2L HM1B CM1 HM1 109.470 3.000
M2L HM1A CM1 HM1 109.470 3.000
M2L CA C O 118.500 3.000
M2L CA C OXT 118.500 3.000
M2L 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
M2L var_1 HN2 N CA C 175.000 20.000 1
M2L var_2 N CA CB SG -59.991 20.000 3
M2L var_3 CA CB SG CD -179.998 20.000 1
M2L var_4 CB SG CD CE 179.988 20.000 1
M2L var_5 SG CD CE NZ -179.979 20.000 3
M2L var_6 CD CE NZ CM1 66.005 20.000 1
M2L var_7 CE NZ CM2 HM2 59.940 20.000 1
M2L var_8 CE NZ CM1 HM1 60.026 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
M2L chir_01 CA N CB C negativ
M2L chir_02 NZ CE CM1 CM2 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
M2L plan-1 N 0.020
M2L plan-1 CA 0.020
M2L plan-1 HN1 0.020
M2L plan-1 HN2 0.020
M2L plan-2 C 0.020
M2L plan-2 CA 0.020
M2L plan-2 O 0.020
M2L plan-2 OXT 0.020
# ------------------------------------------------------
|
