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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
LN6 LN6 'N~5~-[(1E)-pentanimidoyl]-L-ornithin' non-polymer 35 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LN6
#
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
LN6 OA2 O OC -0.500 0.000 0.000 0.000
LN6 C C C 0.000 -0.613 0.830 -0.707
LN6 OA1 O OC -0.500 -0.122 1.209 -1.794
LN6 CA C CH1 0.000 -1.939 1.380 -0.246
LN6 HA H H 0.000 -1.901 1.569 0.836
LN6 N N NH2 0.000 -2.220 2.636 -0.954
LN6 HNA H H 0.000 -3.014 2.704 -1.580
LN6 HN H H 0.000 -1.622 3.443 -0.821
LN6 CB C CH2 0.000 -3.043 0.365 -0.549
LN6 HB H H 0.000 -2.789 -0.596 -0.097
LN6 HBA H H 0.000 -3.140 0.243 -1.630
LN6 CG C CH2 0.000 -4.368 0.867 0.029
LN6 HG H H 0.000 -4.621 1.828 -0.423
LN6 HGA H H 0.000 -4.270 0.989 1.110
LN6 CD C CH2 0.000 -5.473 -0.148 -0.273
LN6 HD H H 0.000 -5.218 -1.109 0.179
LN6 HDA H H 0.000 -5.569 -0.270 -1.354
LN6 NE N NH1 0.000 -6.741 0.332 0.281
LN6 HNE H H 0.000 -6.777 1.214 0.772
LN6 CZ C C 0.000 -7.880 -0.416 0.132
LN6 NH2 N N 0.000 -7.835 -1.545 -0.497
LN6 HNH2 H H 0.000 -8.627 -2.075 -0.606
LN6 CH1 C CH2 0.000 -9.185 0.078 0.702
LN6 HH1 H H 0.000 -9.438 1.039 0.250
LN6 HH1A H H 0.000 -9.086 0.199 1.783
LN6 CT1 C CH2 0.000 -10.289 -0.936 0.399
LN6 HT1 H H 0.000 -10.034 -1.897 0.850
LN6 HT1A H H 0.000 -10.385 -1.057 -0.682
LN6 CI1 C CH2 0.000 -11.615 -0.435 0.977
LN6 HI1 H H 0.000 -11.868 0.526 0.525
LN6 HI1A H H 0.000 -11.516 -0.314 2.058
LN6 CK1 C CH3 0.000 -12.719 -1.449 0.675
LN6 HK1B H H 0.000 -12.816 -1.570 -0.374
LN6 HK1A H H 0.000 -12.476 -2.384 1.114
LN6 HK1 H H 0.000 -13.639 -1.105 1.074
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
LN6 OA2 n/a C START
LN6 C OA2 CA .
LN6 OA1 C . .
LN6 CA C CB .
LN6 HA CA . .
LN6 N CA HN .
LN6 HNA N . .
LN6 HN N . .
LN6 CB CA CG .
LN6 HB CB . .
LN6 HBA CB . .
LN6 CG CB CD .
LN6 HG CG . .
LN6 HGA CG . .
LN6 CD CG NE .
LN6 HD CD . .
LN6 HDA CD . .
LN6 NE CD CZ .
LN6 HNE NE . .
LN6 CZ NE CH1 .
LN6 NH2 CZ HNH2 .
LN6 HNH2 NH2 . .
LN6 CH1 CZ CT1 .
LN6 HH1 CH1 . .
LN6 HH1A CH1 . .
LN6 CT1 CH1 CI1 .
LN6 HT1 CT1 . .
LN6 HT1A CT1 . .
LN6 CI1 CT1 CK1 .
LN6 HI1 CI1 . .
LN6 HI1A CI1 . .
LN6 CK1 CI1 HK1 .
LN6 HK1B CK1 . .
LN6 HK1A CK1 . .
LN6 HK1 CK1 . 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
LN6 OA1 C deloc 1.250 0.020
LN6 CA C single 1.500 0.020
LN6 C OA2 deloc 1.250 0.020
LN6 N CA single 1.450 0.020
LN6 HN N single 1.010 0.020
LN6 HNA N single 1.010 0.020
LN6 CB CA single 1.524 0.020
LN6 HA CA single 1.099 0.020
LN6 CG CB single 1.524 0.020
LN6 HB CB single 1.092 0.020
LN6 HBA CB single 1.092 0.020
LN6 NE CD single 1.450 0.020
LN6 CD CG single 1.524 0.020
LN6 HD CD single 1.092 0.020
LN6 HDA CD single 1.092 0.020
LN6 CZ NE single 1.330 0.020
LN6 HNE NE single 1.010 0.020
LN6 HG CG single 1.092 0.020
LN6 HGA CG single 1.092 0.020
LN6 NH2 CZ double 1.260 0.020
LN6 CH1 CZ single 1.510 0.020
LN6 CT1 CH1 single 1.524 0.020
LN6 HH1 CH1 single 1.092 0.020
LN6 HH1A CH1 single 1.092 0.020
LN6 HNH2 NH2 single 0.954 0.020
LN6 CK1 CI1 single 1.513 0.020
LN6 CI1 CT1 single 1.524 0.020
LN6 HI1 CI1 single 1.092 0.020
LN6 HI1A CI1 single 1.092 0.020
LN6 HK1 CK1 single 1.059 0.020
LN6 HK1A CK1 single 1.059 0.020
LN6 HK1B CK1 single 1.059 0.020
LN6 HT1 CT1 single 1.092 0.020
LN6 HT1A CT1 single 1.092 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
LN6 OA2 C OA1 123.000 3.000
LN6 OA2 C CA 118.500 3.000
LN6 OA1 C CA 118.500 3.000
LN6 C CA HA 108.810 3.000
LN6 C CA N 109.470 3.000
LN6 C CA CB 109.470 3.000
LN6 HA CA N 109.470 3.000
LN6 HA CA CB 108.340 3.000
LN6 N CA CB 109.470 3.000
LN6 CA N HNA 120.000 3.000
LN6 CA N HN 120.000 3.000
LN6 HNA N HN 120.000 3.000
LN6 CA CB HB 109.470 3.000
LN6 CA CB HBA 109.470 3.000
LN6 CA CB CG 111.000 3.000
LN6 HB CB HBA 107.900 3.000
LN6 HB CB CG 109.470 3.000
LN6 HBA CB CG 109.470 3.000
LN6 CB CG HG 109.470 3.000
LN6 CB CG HGA 109.470 3.000
LN6 CB CG CD 111.000 3.000
LN6 HG CG HGA 107.900 3.000
LN6 HG CG CD 109.470 3.000
LN6 HGA CG CD 109.470 3.000
LN6 CG CD HD 109.470 3.000
LN6 CG CD HDA 109.470 3.000
LN6 CG CD NE 112.000 3.000
LN6 HD CD HDA 107.900 3.000
LN6 HD CD NE 109.470 3.000
LN6 HDA CD NE 109.470 3.000
LN6 CD NE HNE 118.500 3.000
LN6 CD NE CZ 121.500 3.000
LN6 HNE NE CZ 120.000 3.000
LN6 NE CZ NH2 120.000 3.000
LN6 NE CZ CH1 116.500 3.000
LN6 NH2 CZ CH1 116.500 3.000
LN6 CZ NH2 HNH2 120.000 3.000
LN6 CZ CH1 HH1 109.470 3.000
LN6 CZ CH1 HH1A 109.470 3.000
LN6 CZ CH1 CT1 109.470 3.000
LN6 HH1 CH1 HH1A 107.900 3.000
LN6 HH1 CH1 CT1 109.470 3.000
LN6 HH1A CH1 CT1 109.470 3.000
LN6 CH1 CT1 HT1 109.470 3.000
LN6 CH1 CT1 HT1A 109.470 3.000
LN6 CH1 CT1 CI1 111.000 3.000
LN6 HT1 CT1 HT1A 107.900 3.000
LN6 HT1 CT1 CI1 109.470 3.000
LN6 HT1A CT1 CI1 109.470 3.000
LN6 CT1 CI1 HI1 109.470 3.000
LN6 CT1 CI1 HI1A 109.470 3.000
LN6 CT1 CI1 CK1 111.000 3.000
LN6 HI1 CI1 HI1A 107.900 3.000
LN6 HI1 CI1 CK1 109.470 3.000
LN6 HI1A CI1 CK1 109.470 3.000
LN6 CI1 CK1 HK1B 109.470 3.000
LN6 CI1 CK1 HK1A 109.470 3.000
LN6 CI1 CK1 HK1 109.470 3.000
LN6 HK1B CK1 HK1A 109.470 3.000
LN6 HK1B CK1 HK1 109.470 3.000
LN6 HK1A CK1 HK1 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
LN6 var_1 OA2 C CA CB -80.068 20.000 3
LN6 var_2 C CA N HN -64.002 20.000 1
LN6 var_3 C CA CB CG 175.028 20.000 3
LN6 var_4 CA CB CG CD -179.965 20.000 3
LN6 var_5 CB CG CD NE 179.998 20.000 3
LN6 var_6 CG CD NE CZ 179.957 20.000 3
LN6 CONST_1 CD NE CZ CH1 180.000 0.000 0
LN6 CONST_2 NE CZ NH2 HNH2 180.000 0.000 0
LN6 var_7 NE CZ CH1 CT1 179.993 20.000 3
LN6 var_8 CZ CH1 CT1 CI1 -179.993 20.000 3
LN6 var_9 CH1 CT1 CI1 CK1 -179.966 20.000 3
LN6 var_10 CT1 CI1 CK1 HK1 -179.965 20.000 3
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
LN6 chir_01 CA C N CB 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
LN6 plan-1 C 0.020
LN6 plan-1 CA 0.020
LN6 plan-1 OA1 0.020
LN6 plan-1 OA2 0.020
LN6 plan-2 N 0.020
LN6 plan-2 CA 0.020
LN6 plan-2 HN 0.020
LN6 plan-2 HNA 0.020
LN6 plan-3 NE 0.020
LN6 plan-3 CD 0.020
LN6 plan-3 CZ 0.020
LN6 plan-3 HNE 0.020
LN6 plan-4 CZ 0.020
LN6 plan-4 NE 0.020
LN6 plan-4 CH1 0.020
LN6 plan-4 NH2 0.020
LN6 plan-4 HNH2 0.020
LN6 plan-4 HNE 0.020
# ------------------------------------------------------
|
