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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
I58 I58 '4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE ' peptide 29 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I58
#
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
I58 N N NH2 0.000 0.000 0.000 0.000
I58 HN1 H H 0.000 0.876 -0.492 -0.134
I58 HN2 H H 0.000 -0.179 0.849 -0.524
I58 CA C CH1 0.000 -1.001 -0.513 0.945
I58 HA H H 0.000 -1.124 0.201 1.771
I58 CB C CH2 0.000 -2.338 -0.694 0.223
I58 HB2 H H 0.000 -3.056 -1.160 0.901
I58 HB3 H H 0.000 -2.195 -1.334 -0.650
I58 CG C CH1 0.000 -2.865 0.671 -0.223
I58 HG H H 0.000 -2.103 1.176 -0.833
I58 F F F 0.000 -3.155 1.450 0.901
I58 CD C CH2 0.000 -4.137 0.479 -1.052
I58 HD2 H H 0.000 -4.922 0.056 -0.421
I58 HD3 H H 0.000 -3.932 -0.203 -1.881
I58 CE C CH2 0.000 -4.596 1.831 -1.603
I58 HE2 H H 0.000 -3.809 2.252 -2.233
I58 HE3 H H 0.000 -4.799 2.511 -0.773
I58 NZ N NH1 0.000 -5.813 1.649 -2.397
I58 HNZ H H 0.000 -6.212 0.727 -2.504
I58 CX C C 0.000 -6.410 2.727 -2.993
I58 NX N N 0.000 -5.898 3.907 -2.856
I58 HNX H H 0.000 -6.309 4.670 -3.270
I58 CT C CH3 0.000 -7.663 2.539 -3.810
I58 HT3 H H 0.000 -7.466 1.878 -4.614
I58 HT2 H H 0.000 -8.426 2.130 -3.198
I58 HT1 H H 0.000 -7.981 3.474 -4.192
I58 C C C 0.000 -0.541 -1.840 1.492
I58 O O OC -0.500 0.322 -2.505 0.878
I58 OXT O OC -0.500 -1.023 -2.277 2.561
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
I58 N n/a CA START
I58 HN1 N . .
I58 HN2 N . .
I58 CA N C .
I58 HA CA . .
I58 CB CA CG .
I58 HB2 CB . .
I58 HB3 CB . .
I58 CG CB CD .
I58 HG CG . .
I58 F CG . .
I58 CD CG CE .
I58 HD2 CD . .
I58 HD3 CD . .
I58 CE CD NZ .
I58 HE2 CE . .
I58 HE3 CE . .
I58 NZ CE CX .
I58 HNZ NZ . .
I58 CX NZ CT .
I58 NX CX HNX .
I58 HNX NX . .
I58 CT CX HT1 .
I58 HT3 CT . .
I58 HT2 CT . .
I58 HT1 CT . .
I58 C CA . END
I58 O C . .
I58 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
I58 CA N single 1.450 0.020
I58 O C deloc 1.250 0.020
I58 OXT C deloc 1.250 0.020
I58 C CA single 1.500 0.020
I58 CB CA single 1.524 0.020
I58 HA CA single 1.099 0.020
I58 CG CB single 1.524 0.020
I58 HB2 CB single 1.092 0.020
I58 HB3 CB single 1.092 0.020
I58 F CG single 1.370 0.020
I58 CD CG single 1.524 0.020
I58 HG CG single 1.099 0.020
I58 CE CD single 1.524 0.020
I58 HD2 CD single 1.092 0.020
I58 HD3 CD single 1.092 0.020
I58 NZ CE single 1.450 0.020
I58 HE2 CE single 1.092 0.020
I58 HE3 CE single 1.092 0.020
I58 CX NZ single 1.330 0.020
I58 NX CX double 1.260 0.020
I58 CT CX single 1.500 0.020
I58 HT1 CT single 1.059 0.020
I58 HT2 CT single 1.059 0.020
I58 HT3 CT single 1.059 0.020
I58 HN1 N single 1.010 0.020
I58 HN2 N single 1.010 0.020
I58 HNZ NZ single 1.010 0.020
I58 HNX NX single 0.954 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
I58 HN1 N HN2 120.000 3.000
I58 HN1 N CA 120.000 3.000
I58 HN2 N CA 120.000 3.000
I58 N CA HA 109.470 3.000
I58 N CA CB 109.470 3.000
I58 N CA C 109.470 3.000
I58 HA CA CB 108.340 3.000
I58 HA CA C 108.810 3.000
I58 CB CA C 109.470 3.000
I58 CA CB HB2 109.470 3.000
I58 CA CB HB3 109.470 3.000
I58 CA CB CG 111.000 3.000
I58 HB2 CB HB3 107.900 3.000
I58 HB2 CB CG 109.470 3.000
I58 HB3 CB CG 109.470 3.000
I58 CB CG HG 108.340 3.000
I58 CB CG F 109.500 3.000
I58 CB CG CD 109.470 3.000
I58 HG CG F 109.500 3.000
I58 HG CG CD 108.340 3.000
I58 F CG CD 109.500 3.000
I58 CG CD HD2 109.470 3.000
I58 CG CD HD3 109.470 3.000
I58 CG CD CE 111.000 3.000
I58 HD2 CD HD3 107.900 3.000
I58 HD2 CD CE 109.470 3.000
I58 HD3 CD CE 109.470 3.000
I58 CD CE HE2 109.470 3.000
I58 CD CE HE3 109.470 3.000
I58 CD CE NZ 112.000 3.000
I58 HE2 CE HE3 107.900 3.000
I58 HE2 CE NZ 109.470 3.000
I58 HE3 CE NZ 109.470 3.000
I58 CE NZ HNZ 118.500 3.000
I58 CE NZ CX 121.500 3.000
I58 HNZ NZ CX 120.000 3.000
I58 NZ CX NX 120.000 3.000
I58 NZ CX CT 116.500 3.000
I58 NX CX CT 116.500 3.000
I58 CX NX HNX 120.000 3.000
I58 CX CT HT3 109.470 3.000
I58 CX CT HT2 109.470 3.000
I58 CX CT HT1 109.470 3.000
I58 HT3 CT HT2 109.470 3.000
I58 HT3 CT HT1 109.470 3.000
I58 HT2 CT HT1 109.470 3.000
I58 CA C O 118.500 3.000
I58 CA C OXT 118.500 3.000
I58 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
I58 var_1 HN2 N CA C 175.000 20.000 1
I58 var_2 N CA CB CG -65.017 20.000 3
I58 var_3 CA CB CG CD 175.007 20.000 3
I58 var_4 CB CG CD CE -175.000 20.000 3
I58 var_5 CG CD CE NZ -179.997 20.000 3
I58 var_6 CD CE NZ CX -179.994 20.000 3
I58 CONST_1 CE NZ CX CT 180.000 0.000 0
I58 CONST_2 NZ CX NX HNX 180.000 0.000 0
I58 var_7 NZ CX CT HT1 -179.992 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
I58 chir_01 CA N C CB positiv
I58 chir_02 CG CB F CD 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
I58 plan-1 N 0.020
I58 plan-1 CA 0.020
I58 plan-1 HN1 0.020
I58 plan-1 HN2 0.020
I58 plan-2 C 0.020
I58 plan-2 O 0.020
I58 plan-2 OXT 0.020
I58 plan-2 CA 0.020
I58 plan-3 NZ 0.020
I58 plan-3 CE 0.020
I58 plan-3 CX 0.020
I58 plan-3 HNZ 0.020
I58 plan-4 CX 0.020
I58 plan-4 NZ 0.020
I58 plan-4 NX 0.020
I58 plan-4 CT 0.020
I58 plan-4 HNX 0.020
I58 plan-4 HNZ 0.020
# ------------------------------------------------------
|
