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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
ML3 ML3 '2-{[(2R)-2-amino-2-carboxyethyl]sulf' peptide 31 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML3
#
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
ML3 N N NH2 0.000 0.000 0.000 0.000
ML3 HN1 H H 0.000 0.863 -0.087 -0.524
ML3 HN2 H H 0.000 -0.404 0.919 0.141
ML3 CA C CH1 0.000 -0.658 -1.193 0.550
ML3 HA H H 0.000 -0.648 -1.145 1.648
ML3 CB C CH2 0.000 -2.106 -1.250 0.056
ML3 HB H H 0.000 -2.594 -2.137 0.464
ML3 H17 H H 0.000 -2.115 -1.300 -1.035
ML3 SG S S2 0.000 -2.991 0.236 0.603
ML3 CD C CH2 0.000 -4.658 -0.012 -0.068
ML3 HD H H 0.000 -5.082 -0.930 0.343
ML3 H18 H H 0.000 -4.604 -0.092 -1.156
ML3 CE C CH2 0.000 -5.543 1.176 0.313
ML3 HE H H 0.000 -5.116 2.094 -0.097
ML3 HEA H H 0.000 -5.595 1.256 1.401
ML3 NZ N NT 1.000 -6.893 0.975 -0.230
ML3 CM3 C CH3 0.000 -6.821 0.869 -1.694
ML3 HM3B H H 0.000 -7.794 0.724 -2.086
ML3 HM3A H H 0.000 -6.409 1.759 -2.093
ML3 HM3 H H 0.000 -6.208 0.047 -1.958
ML3 CM2 C CH3 0.000 -7.742 2.117 0.136
ML3 HM2B H H 0.000 -8.715 1.973 -0.256
ML3 HM2A H H 0.000 -7.794 2.195 1.191
ML3 HM2 H H 0.000 -7.329 3.007 -0.264
ML3 CM1 C CH3 0.000 -7.465 -0.259 0.324
ML3 HM1B H H 0.000 -8.438 -0.404 -0.068
ML3 HM1A H H 0.000 -6.851 -1.081 0.060
ML3 HM1 H H 0.000 -7.517 -0.181 1.378
ML3 C C C 0.000 0.077 -2.426 0.094
ML3 O O OC -0.500 0.826 -2.376 -0.907
ML3 OXT O OC -0.500 -0.061 -3.502 0.718
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
ML3 N n/a CA START
ML3 HN1 N . .
ML3 HN2 N . .
ML3 CA N C .
ML3 HA CA . .
ML3 CB CA SG .
ML3 HB CB . .
ML3 H17 CB . .
ML3 SG CB CD .
ML3 CD SG CE .
ML3 HD CD . .
ML3 H18 CD . .
ML3 CE CD NZ .
ML3 HE CE . .
ML3 HEA CE . .
ML3 NZ CE CM1 .
ML3 CM3 NZ HM3 .
ML3 HM3B CM3 . .
ML3 HM3A CM3 . .
ML3 HM3 CM3 . .
ML3 CM2 NZ HM2 .
ML3 HM2B CM2 . .
ML3 HM2A CM2 . .
ML3 HM2 CM2 . .
ML3 CM1 NZ HM1 .
ML3 HM1B CM1 . .
ML3 HM1A CM1 . .
ML3 HM1 CM1 . .
ML3 C CA . END
ML3 O C . .
ML3 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
ML3 CA N single 1.450 0.020
ML3 CB CA single 1.524 0.020
ML3 C CA single 1.500 0.020
ML3 HA CA single 1.099 0.020
ML3 SG CB single 1.762 0.020
ML3 HB CB single 1.092 0.020
ML3 CD SG single 1.762 0.020
ML3 CE CD single 1.524 0.020
ML3 HD CD single 1.092 0.020
ML3 NZ CE single 1.469 0.020
ML3 HE CE single 1.092 0.020
ML3 HEA CE single 1.092 0.020
ML3 CM1 NZ single 1.469 0.020
ML3 CM2 NZ single 1.469 0.020
ML3 CM3 NZ single 1.469 0.020
ML3 HM1 CM1 single 1.059 0.020
ML3 HM1A CM1 single 1.059 0.020
ML3 HM1B CM1 single 1.059 0.020
ML3 HM2 CM2 single 1.059 0.020
ML3 HM2A CM2 single 1.059 0.020
ML3 HM2B CM2 single 1.059 0.020
ML3 HM3 CM3 single 1.059 0.020
ML3 HM3A CM3 single 1.059 0.020
ML3 HM3B CM3 single 1.059 0.020
ML3 O C deloc 1.250 0.020
ML3 OXT C deloc 1.250 0.020
ML3 H17 CB single 1.092 0.020
ML3 H18 CD single 1.092 0.020
ML3 HN1 N single 1.010 0.020
ML3 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
ML3 HN1 N HN2 120.000 3.000
ML3 HN1 N CA 120.000 3.000
ML3 HN2 N CA 120.000 3.000
ML3 N CA HA 109.470 3.000
ML3 N CA CB 109.470 3.000
ML3 N CA C 109.470 3.000
ML3 HA CA CB 108.340 3.000
ML3 HA CA C 108.810 3.000
ML3 CB CA C 109.470 3.000
ML3 CA CB HB 109.470 3.000
ML3 CA CB H17 109.470 3.000
ML3 CA CB SG 109.500 3.000
ML3 HB CB H17 107.900 3.000
ML3 HB CB SG 109.500 3.000
ML3 H17 CB SG 109.500 3.000
ML3 CB SG CD 102.998 3.000
ML3 SG CD HD 109.500 3.000
ML3 SG CD H18 109.500 3.000
ML3 SG CD CE 109.500 3.000
ML3 HD CD H18 107.900 3.000
ML3 HD CD CE 109.470 3.000
ML3 H18 CD CE 109.470 3.000
ML3 CD CE HE 109.470 3.000
ML3 CD CE HEA 109.470 3.000
ML3 CD CE NZ 109.470 3.000
ML3 HE CE HEA 107.900 3.000
ML3 HE CE NZ 109.470 3.000
ML3 HEA CE NZ 109.470 3.000
ML3 CE NZ CM3 109.470 3.000
ML3 CE NZ CM2 109.470 3.000
ML3 CE NZ CM1 109.470 3.000
ML3 CM3 NZ CM2 109.470 3.000
ML3 CM3 NZ CM1 109.470 3.000
ML3 CM2 NZ CM1 109.470 3.000
ML3 NZ CM3 HM3B 109.470 3.000
ML3 NZ CM3 HM3A 109.470 3.000
ML3 NZ CM3 HM3 109.470 3.000
ML3 HM3B CM3 HM3A 109.470 3.000
ML3 HM3B CM3 HM3 109.470 3.000
ML3 HM3A CM3 HM3 109.470 3.000
ML3 NZ CM2 HM2B 109.470 3.000
ML3 NZ CM2 HM2A 109.470 3.000
ML3 NZ CM2 HM2 109.470 3.000
ML3 HM2B CM2 HM2A 109.470 3.000
ML3 HM2B CM2 HM2 109.470 3.000
ML3 HM2A CM2 HM2 109.470 3.000
ML3 NZ CM1 HM1B 109.470 3.000
ML3 NZ CM1 HM1A 109.470 3.000
ML3 NZ CM1 HM1 109.470 3.000
ML3 HM1B CM1 HM1A 109.470 3.000
ML3 HM1B CM1 HM1 109.470 3.000
ML3 HM1A CM1 HM1 109.470 3.000
ML3 CA C O 118.500 3.000
ML3 CA C OXT 118.500 3.000
ML3 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
ML3 var_1 HN2 N CA C 175.000 20.000 1
ML3 var_2 N CA CB SG -59.977 20.000 3
ML3 var_3 CA CB SG CD -180.000 20.000 1
ML3 var_4 CB SG CD CE 179.969 20.000 1
ML3 var_5 SG CD CE NZ -179.996 20.000 3
ML3 var_6 CD CE NZ CM1 60.004 20.000 1
ML3 var_7 CE NZ CM3 HM3 59.966 20.000 1
ML3 var_8 CE NZ CM2 HM2 59.987 20.000 1
ML3 var_9 CE NZ CM1 HM1 60.028 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
ML3 chir_01 CA N CB C negativ
ML3 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
ML3 plan-1 N 0.020
ML3 plan-1 CA 0.020
ML3 plan-1 HN1 0.020
ML3 plan-1 HN2 0.020
ML3 plan-2 C 0.020
ML3 plan-2 CA 0.020
ML3 plan-2 O 0.020
ML3 plan-2 OXT 0.020
# ------------------------------------------------------
|
