-run:protocol jd2_scripting
-in::file::boinc_wu_zip HH2024_1I4D_xcr_xaa_beta16_B_input_files.zip
-database database
-nstruct 2
-parser:protocol relax_interface_of_chainB.xml
-parser:script_vars wts=beta16.nostab-refit_cart.wts relaxscript=MonomerDesign2019
-in:file:silent xaa
-in:file:silent_struct_type binary
-score:weights beta16.nostab-refit_cart.wts
-crystal_refine true
-overwrite
-in:file:native 1I4D_bound_native.pdb
-out:file:renumber_pdb true
-silent_read_through_errors
-silent_gz
-out:file:silent_struct_type binary
-out:file:silent default.out
-out:file:scorefile default.sc
-mute all
#
-score::unmodifypot true
-score::fa_Hatr true
-score::hbond_new_sp3_acc true
-score::elec_sigmoidal_die true
-dna::specificity::lk_ball_water_fade 1.0
-dna::specificity::lk_ball_for_bb true
-dna::specificity::lk_ball_bridge_angle_widthscale 2.8
-corrections::shapovalov_lib_fixes_enable true
-corrections::shapovalov_lib::shap_dun10_enable false
-corrections::shapovalov_lib::shap_p_aa_pp_smooth_level 1
-corrections::score::rama_pp_map scoring/score_functions/rama/fd_beta_nov2016
-corrections::score::dun10_dir rotamer/beta_nov2016
-corrections::score::bbdep_omega true
-score::elec_representative_cp_flip true
-score::bonded_params_dir scoring/score_functions/bondlength_bondangle

-chemical::set_atom_properties fa_standard:NtrR:LK_DGFREE:-4.9280
-chemical::set_atom_properties fa_standard:aroC:LK_DGFREE:2.2228
-chemical::set_atom_properties fa_standard:CH2:LK_DGFREE:-2.5518
-chemical::set_atom_properties fa_standard:Nhis:LK_DGFREE:-9.7253
-chemical::set_atom_properties fa_standard:Ntrp:LK_DGFREE:-10.6448
-chemical::set_atom_properties fa_standard:CH3:LK_DGFREE:7.7272
-chemical::set_atom_properties fa_standard:Npro:LK_DGFREE:-1.5111
-chemical::set_atom_properties fa_standard:OOC:LK_DGFREE:-10.2082
-chemical::set_atom_properties fa_standard:CH1:LK_DGFREE:-6.4922
-chemical::set_atom_properties fa_standard:S:LK_DGFREE:-4.8980
-chemical::set_atom_properties fa_standard:Narg:LK_DGFREE:-8.6960
-chemical::set_atom_properties fa_standard:SH1:LK_DGFREE:2.0795
-chemical::set_atom_properties fa_standard:CAbb:LK_DGFREE:4.4494
-chemical::set_atom_properties fa_standard:CNH2:LK_DGFREE:3.7033
-chemical::set_atom_properties fa_standard:OH:LK_DGFREE:-5.4606
-chemical::set_atom_properties fa_standard:OW:LK_DGFREE:-5.4606
-chemical::set_atom_properties fa_standard:CObb:LK_DGFREE:3.5790
-chemical::set_atom_properties fa_standard:CH0:LK_DGFREE:1.2487
-chemical::set_atom_properties fa_standard:NH2O:LK_DGFREE:-7.6667
-chemical::set_atom_properties fa_standard:OCbb:LK_DGFREE:-9.5292
-chemical::set_atom_properties fa_standard:Nbb:LK_DGFREE:-12.8467
-chemical::set_atom_properties fa_standard:ONH2:LK_DGFREE:-5.0350
-chemical::set_atom_properties fa_standard:COO:LK_DGFREE:-2.5088
-chemical::set_atom_properties fa_standard:Nlys:LK_DGFREE:-18.7433
-chemical:set_atomic_charge fa_standard:GLU:CB:-0.16925
-chemical:set_atomic_charge fa_standard:GLU:CG:-0.25364
-chemical:set_atomic_charge fa_standard:GLU:CD:0.50590
-chemical:set_atomic_charge fa_standard:GLU:OE1:-0.65874
-chemical:set_atomic_charge fa_standard:GLU:OE2:-0.65874
-chemical:set_atomic_charge fa_standard:GLU:1HB:0.05862
-chemical:set_atomic_charge fa_standard:GLU:2HB:0.05862
-chemical:set_atomic_charge fa_standard:GLU:1HG:0.05862
-chemical:set_atomic_charge fa_standard:GLU:2HG:0.05862
-chemical:set_atomic_charge fa_standard:ALA:N:-0.77049
-chemical:set_atomic_charge fa_standard:ALA:CA:0.11475
-chemical:set_atomic_charge fa_standard:ALA:H:0.50819
-chemical:set_atomic_charge fa_standard:ALA:HA:0.14754
-chemical:set_atomic_charge fa_standard:ASN:N:-0.77049
-chemical:set_atomic_charge fa_standard:ASN:CA:0.11475
-chemical:set_atomic_charge fa_standard:ASN:H:0.50819
-chemical:set_atomic_charge fa_standard:ASN:HA:0.14754
-chemical:set_atomic_charge fa_standard:ASP:N:-0.77049
-chemical:set_atomic_charge fa_standard:ASP:CA:0.11475
-chemical:set_atomic_charge fa_standard:ASP:H:0.50819
-chemical:set_atomic_charge fa_standard:ASP:HA:0.14754
-chemical:set_atomic_charge fa_standard:ARG:N:-0.77049
-chemical:set_atomic_charge fa_standard:ARG:CA:0.11475
-chemical:set_atomic_charge fa_standard:ARG:H:0.50819
-chemical:set_atomic_charge fa_standard:ARG:HA:0.14754
-chemical:set_atomic_charge fa_standard:GLY:N:-0.77049
-chemical:set_atomic_charge fa_standard:GLY:CA:-0.03279
-chemical:set_atomic_charge fa_standard:GLY:H:0.50819
-chemical:set_atomic_charge fa_standard:GLY:1HA:0.14754
-chemical:set_atomic_charge fa_standard:GLY:2HA:0.14754
-chemical:set_atomic_charge fa_standard:CYS:N:-0.77049
-chemical:set_atomic_charge fa_standard:CYS:CA:0.11475
-chemical:set_atomic_charge fa_standard:CYS:H:0.50819
-chemical:set_atomic_charge fa_standard:CYS:HA:0.14754
-chemical:set_atomic_charge fa_standard:CYD:N:-0.77049
-chemical:set_atomic_charge fa_standard:CYD:CA:0.11475
-chemical:set_atomic_charge fa_standard:CYD:H:0.50819
-chemical:set_atomic_charge fa_standard:CYD:HA:0.14754
-chemical:set_atomic_charge fa_standard:ILE:N:-0.77049
-chemical:set_atomic_charge fa_standard:ILE:CA:0.11475
-chemical:set_atomic_charge fa_standard:ILE:H:0.50819
-chemical:set_atomic_charge fa_standard:ILE:HA:0.14754
-chemical:set_atomic_charge fa_standard:GLN:N:-0.77049
-chemical:set_atomic_charge fa_standard:GLN:CA:0.11475
-chemical:set_atomic_charge fa_standard:GLN:H:0.50819
-chemical:set_atomic_charge fa_standard:GLN:HA:0.14754
-chemical:set_atomic_charge fa_standard:GLU:N:-0.77049
-chemical:set_atomic_charge fa_standard:GLU:CA:0.11475
-chemical:set_atomic_charge fa_standard:GLU:H:0.50819
-chemical:set_atomic_charge fa_standard:GLU:HA:0.14754
-chemical:set_atomic_charge fa_standard:HIS:N:-0.77049
-chemical:set_atomic_charge fa_standard:HIS:CA:0.11475
-chemical:set_atomic_charge fa_standard:HIS:H:0.50819
-chemical:set_atomic_charge fa_standard:HIS:HA:0.14754
-chemical:set_atomic_charge fa_standard:HIS_D:N:-0.77049
-chemical:set_atomic_charge fa_standard:HIS_D:CA:0.11475
-chemical:set_atomic_charge fa_standard:HIS_D:H:0.50819
-chemical:set_atomic_charge fa_standard:HIS_D:HA:0.14754
-chemical:set_atomic_charge fa_standard:LEU:N:-0.77049
-chemical:set_atomic_charge fa_standard:LEU:CA:0.11475
-chemical:set_atomic_charge fa_standard:LEU:H:0.50819
-chemical:set_atomic_charge fa_standard:LEU:HA:0.14754
-chemical:set_atomic_charge fa_standard:MET:N:-0.77049
-chemical:set_atomic_charge fa_standard:MET:CA:0.11475
-chemical:set_atomic_charge fa_standard:MET:H:0.50819
-chemical:set_atomic_charge fa_standard:MET:HA:0.14754
-chemical:set_atomic_charge fa_standard:PHE:N:-0.77049
-chemical:set_atomic_charge fa_standard:PHE:CA:0.11475
-chemical:set_atomic_charge fa_standard:PHE:H:0.50819
-chemical:set_atomic_charge fa_standard:PHE:HA:0.14754
-chemical:set_atomic_charge fa_standard:PRO:N:-0.47541
-chemical:set_atomic_charge fa_standard:PRO:CA:0.03279
-chemical:set_atomic_charge fa_standard:PRO:HA:0.14754
-chemical:set_atomic_charge fa_standard:PRO:CB:-0.29508
-chemical:set_atomic_charge fa_standard:PRO:CG:-0.29508
-chemical:set_atomic_charge fa_standard:PRO:1HD:0.14754
-chemical:set_atomic_charge fa_standard:PRO:2HD:0.14754
-chemical:set_atomic_charge fa_standard:PRO:1HG:0.14754
-chemical:set_atomic_charge fa_standard:PRO:2HG:0.14754
-chemical:set_atomic_charge fa_standard:PRO:1HB:0.14754
-chemical:set_atomic_charge fa_standard:PRO:2HB:0.14754
-chemical:set_atomic_charge fa_standard:TYR:N:-0.77049
-chemical:set_atomic_charge fa_standard:TYR:CA:0.11475
-chemical:set_atomic_charge fa_standard:TYR:H:0.50819
-chemical:set_atomic_charge fa_standard:TYR:HA:0.14754
-chemical:set_atomic_charge fa_standard:TRP:N:-0.77049
-chemical:set_atomic_charge fa_standard:TRP:CA:0.11475
-chemical:set_atomic_charge fa_standard:TRP:H:0.50819
-chemical:set_atomic_charge fa_standard:TRP:HA:0.14754
-chemical:set_atomic_charge fa_standard:VAL:N:-0.77049
-chemical:set_atomic_charge fa_standard:VAL:CA:0.11475
-chemical:set_atomic_charge fa_standard:VAL:H:0.50819
-chemical:set_atomic_charge fa_standard:VAL:HA:0.14754
-chemical:set_atomic_charge fa_standard:LYS:N:-0.77049
-chemical:set_atomic_charge fa_standard:LYS:CA:0.11475
-chemical:set_atomic_charge fa_standard:LYS:H:0.50819
-chemical:set_atomic_charge fa_standard:LYS:HA:0.14754
-chemical:set_atomic_charge fa_standard:SER:N:-0.77049
-chemical:set_atomic_charge fa_standard:SER:CA:0.11475
-chemical:set_atomic_charge fa_standard:SER:H:0.50819
-chemical:set_atomic_charge fa_standard:SER:HA:0.14754
-chemical:set_atomic_charge fa_standard:THR:N:-0.77049
-chemical:set_atomic_charge fa_standard:THR:CA:0.11475
-chemical:set_atomic_charge fa_standard:THR:H:0.50819
-chemical:set_atomic_charge fa_standard:THR:HA:0.14754
-chemical:set_atomic_charge fa_standard:ALA:C:0.76511
-chemical:set_atomic_charge fa_standard:ALA:O:-0.76511
-chemical:set_atomic_charge fa_standard:ASN:C:0.76511
-chemical:set_atomic_charge fa_standard:ASN:O:-0.76511
-chemical:set_atomic_charge fa_standard:ASP:C:0.76511
-chemical:set_atomic_charge fa_standard:ASP:O:-0.76511
-chemical:set_atomic_charge fa_standard:ARG:C:0.76511
-chemical:set_atomic_charge fa_standard:ARG:O:-0.76511
-chemical:set_atomic_charge fa_standard:GLY:C:0.76511
-chemical:set_atomic_charge fa_standard:GLY:O:-0.76511
-chemical:set_atomic_charge fa_standard:CYS:C:0.76511
-chemical:set_atomic_charge fa_standard:CYS:O:-0.76511
-chemical:set_atomic_charge fa_standard:CYD:C:0.76511
-chemical:set_atomic_charge fa_standard:CYD:O:-0.76511
-chemical:set_atomic_charge fa_standard:ILE:C:0.76511
-chemical:set_atomic_charge fa_standard:ILE:O:-0.76511
-chemical:set_atomic_charge fa_standard:GLN:C:0.76511
-chemical:set_atomic_charge fa_standard:GLN:O:-0.76511
-chemical:set_atomic_charge fa_standard:GLU:C:0.76511
-chemical:set_atomic_charge fa_standard:GLU:O:-0.76511
-chemical:set_atomic_charge fa_standard:HIS:C:0.76511
-chemical:set_atomic_charge fa_standard:HIS:O:-0.76511
-chemical:set_atomic_charge fa_standard:HIS_D:C:0.76511
-chemical:set_atomic_charge fa_standard:HIS_D:O:-0.76511
-chemical:set_atomic_charge fa_standard:LEU:C:0.76511
-chemical:set_atomic_charge fa_standard:LEU:O:-0.76511
-chemical:set_atomic_charge fa_standard:MET:C:0.76511
-chemical:set_atomic_charge fa_standard:MET:O:-0.76511
-chemical:set_atomic_charge fa_standard:PHE:C:0.76511
-chemical:set_atomic_charge fa_standard:PHE:O:-0.76511
-chemical:set_atomic_charge fa_standard:PRO:C:0.76511
-chemical:set_atomic_charge fa_standard:PRO:O:-0.76511
-chemical:set_atomic_charge fa_standard:TYR:C:0.76511
-chemical:set_atomic_charge fa_standard:TYR:O:-0.76511
-chemical:set_atomic_charge fa_standard:TRP:C:0.76511
-chemical:set_atomic_charge fa_standard:TRP:O:-0.76511
-chemical:set_atomic_charge fa_standard:VAL:C:0.76511
-chemical:set_atomic_charge fa_standard:VAL:O:-0.76511
-chemical:set_atomic_charge fa_standard:LYS:C:0.76511
-chemical:set_atomic_charge fa_standard:LYS:O:-0.76511
-chemical:set_atomic_charge fa_standard:SER:C:0.76511
-chemical:set_atomic_charge fa_standard:SER:O:-0.76511
-chemical:set_atomic_charge fa_standard:THR:C:0.76511
-chemical:set_atomic_charge fa_standard:THR:O:-0.76511
-chemical:set_atomic_charge fa_standard:ALA:CB:-0.36465
-chemical:set_atomic_charge fa_standard:ALA:1HB:0.12155
-chemical:set_atomic_charge fa_standard:ALA:2HB:0.12155
-chemical:set_atomic_charge fa_standard:ALA:3HB:0.12155
-chemical:set_atomic_charge fa_standard:CYS:CB:-0.14856
-chemical:set_atomic_charge fa_standard:CYS:SG:-0.31063
-chemical:set_atomic_charge fa_standard:CYS:1HB:0.12155
-chemical:set_atomic_charge fa_standard:CYS:2HB:0.12155
-chemical:set_atomic_charge fa_standard:CYS:HG:0.21609
-chemical:set_atomic_charge fa_standard:CYD:CB:-0.13506
-chemical:set_atomic_charge fa_standard:CYD:SG:-0.10804
-chemical:set_atomic_charge fa_standard:CYD:1HB:0.12155
-chemical:set_atomic_charge fa_standard:CYD:2HB:0.12155
-chemical:set_atomic_charge fa_standard:ILE:CB:-0.12155
-chemical:set_atomic_charge fa_standard:ILE:CG1:-0.24310
-chemical:set_atomic_charge fa_standard:ILE:CG2:-0.36465
-chemical:set_atomic_charge fa_standard:ILE:CD1:-0.36465
-chemical:set_atomic_charge fa_standard:ILE:HB:0.12155
-chemical:set_atomic_charge fa_standard:ILE:1HG2:0.12155
-chemical:set_atomic_charge fa_standard:ILE:2HG2:0.12155
-chemical:set_atomic_charge fa_standard:ILE:3HG2:0.12155
-chemical:set_atomic_charge fa_standard:ILE:1HG1:0.12155
-chemical:set_atomic_charge fa_standard:ILE:2HG1:0.12155
-chemical:set_atomic_charge fa_standard:ILE:1HD1:0.12155
-chemical:set_atomic_charge fa_standard:ILE:2HD1:0.12155
-chemical:set_atomic_charge fa_standard:ILE:3HD1:0.12155
-chemical:set_atomic_charge fa_standard:LEU:CB:-0.24310
-chemical:set_atomic_charge fa_standard:LEU:CG:-0.12155
-chemical:set_atomic_charge fa_standard:LEU:CD1:-0.36465
-chemical:set_atomic_charge fa_standard:LEU:CD2:-0.36465
-chemical:set_atomic_charge fa_standard:LEU:1HB:0.12155
-chemical:set_atomic_charge fa_standard:LEU:2HB:0.12155
-chemical:set_atomic_charge fa_standard:LEU:HG:0.12155
-chemical:set_atomic_charge fa_standard:LEU:1HD1:0.12155
-chemical:set_atomic_charge fa_standard:LEU:2HD1:0.12155
-chemical:set_atomic_charge fa_standard:LEU:3HD1:0.12155
-chemical:set_atomic_charge fa_standard:LEU:1HD2:0.12155
-chemical:set_atomic_charge fa_standard:LEU:2HD2:0.12155
-chemical:set_atomic_charge fa_standard:LEU:3HD2:0.12155
-chemical:set_atomic_charge fa_standard:MET:CB:-0.24310
-chemical:set_atomic_charge fa_standard:MET:CG:-0.18908
-chemical:set_atomic_charge fa_standard:MET:SD:-0.12155
-chemical:set_atomic_charge fa_standard:MET:CE:-0.29712
-chemical:set_atomic_charge fa_standard:MET:1HB:0.12155
-chemical:set_atomic_charge fa_standard:MET:2HB:0.12155
-chemical:set_atomic_charge fa_standard:MET:1HG:0.12155
-chemical:set_atomic_charge fa_standard:MET:2HG:0.12155
-chemical:set_atomic_charge fa_standard:MET:1HE:0.12155
-chemical:set_atomic_charge fa_standard:MET:2HE:0.12155
-chemical:set_atomic_charge fa_standard:MET:3HE:0.12155
-chemical:set_atomic_charge fa_standard:VAL:CB:-0.12155
-chemical:set_atomic_charge fa_standard:VAL:CG1:-0.36465
-chemical:set_atomic_charge fa_standard:VAL:CG2:-0.36465
-chemical:set_atomic_charge fa_standard:VAL:HB:0.12155
-chemical:set_atomic_charge fa_standard:VAL:1HG1:0.12155
-chemical:set_atomic_charge fa_standard:VAL:2HG1:0.12155
-chemical:set_atomic_charge fa_standard:VAL:3HG1:0.12155
-chemical:set_atomic_charge fa_standard:VAL:1HG2:0.12155
-chemical:set_atomic_charge fa_standard:VAL:2HG2:0.12155
-chemical:set_atomic_charge fa_standard:VAL:3HG2:0.12155
-chemical:set_atomic_charge fa_standard:ASN:CB:-0.14643
-chemical:set_atomic_charge fa_standard:ASN:CG:0.44743
-chemical:set_atomic_charge fa_standard:ASN:OD1:-0.44743
-chemical:set_atomic_charge fa_standard:ASN:ND2:-0.50437
-chemical:set_atomic_charge fa_standard:ASN:1HD2:0.26032
-chemical:set_atomic_charge fa_standard:ASN:2HD2:0.24405
-chemical:set_atomic_charge fa_standard:ASN:1HB:0.07322
-chemical:set_atomic_charge fa_standard:ASN:2HB:0.07322
-chemical:set_atomic_charge fa_standard:LYS:CB:-0.17497
-chemical:set_atomic_charge fa_standard:LYS:CG:-0.17497
-chemical:set_atomic_charge fa_standard:LYS:CD:-0.17497
-chemical:set_atomic_charge fa_standard:LYS:CE:0.20694
-chemical:set_atomic_charge fa_standard:LYS:NZ:-0.29249
-chemical:set_atomic_charge fa_standard:LYS:1HZ:0.32446
-chemical:set_atomic_charge fa_standard:LYS:2HZ:0.32446
-chemical:set_atomic_charge fa_standard:LYS:3HZ:0.32446
-chemical:set_atomic_charge fa_standard:LYS:1HB:0.08943
-chemical:set_atomic_charge fa_standard:LYS:2HB:0.08943
-chemical:set_atomic_charge fa_standard:LYS:1HG:0.08943
-chemical:set_atomic_charge fa_standard:LYS:2HG:0.08943
-chemical:set_atomic_charge fa_standard:LYS:1HD:0.08943
-chemical:set_atomic_charge fa_standard:LYS:2HD:0.08943
-chemical:set_atomic_charge fa_standard:LYS:1HE:0.05026
-chemical:set_atomic_charge fa_standard:LYS:2HE:0.05026
-chemical:set_atomic_charge fa_standard:THR:CB:0.13037
-chemical:set_atomic_charge fa_standard:THR:OG1:-0.61459
-chemical:set_atomic_charge fa_standard:THR:CG2:-0.25143
-chemical:set_atomic_charge fa_standard:THR:HG1:0.40042
-chemical:set_atomic_charge fa_standard:THR:HB:0.08381
-chemical:set_atomic_charge fa_standard:THR:1HG2:0.08381
-chemical:set_atomic_charge fa_standard:THR:2HG2:0.08381
-chemical:set_atomic_charge fa_standard:THR:3HG2:0.08381
-chemical:set_atomic_charge fa_standard:GLN:CB:-0.19338
-chemical:set_atomic_charge fa_standard:GLN:CG:-0.19338
-chemical:set_atomic_charge fa_standard:GLN:CD:0.59087
-chemical:set_atomic_charge fa_standard:GLN:OE1:-0.59087
-chemical:set_atomic_charge fa_standard:GLN:NE2:-0.66607
-chemical:set_atomic_charge fa_standard:GLN:1HE2:0.34378
-chemical:set_atomic_charge fa_standard:GLN:2HE2:0.32229
-chemical:set_atomic_charge fa_standard:GLN:1HB:0.09669
-chemical:set_atomic_charge fa_standard:GLN:2HB:0.09669
-chemical:set_atomic_charge fa_standard:GLN:1HG:0.09669
-chemical:set_atomic_charge fa_standard:GLN:2HG:0.09669
-chemical:set_atomic_charge fa_standard:PHE:CB:-0.28647
-chemical:set_atomic_charge fa_standard:PHE:CG:0.00000
-chemical:set_atomic_charge fa_standard:PHE:CD1:-0.18302
-chemical:set_atomic_charge fa_standard:PHE:CD2:-0.18302
-chemical:set_atomic_charge fa_standard:PHE:CE1:-0.18302
-chemical:set_atomic_charge fa_standard:PHE:CE2:-0.18302
-chemical:set_atomic_charge fa_standard:PHE:CZ:-0.18302
-chemical:set_atomic_charge fa_standard:PHE:HD1:0.18302
-chemical:set_atomic_charge fa_standard:PHE:HE1:0.18302
-chemical:set_atomic_charge fa_standard:PHE:HZ:0.18302
-chemical:set_atomic_charge fa_standard:PHE:HE2:0.18302
-chemical:set_atomic_charge fa_standard:PHE:HD2:0.18302
-chemical:set_atomic_charge fa_standard:PHE:1HB:0.14323
-chemical:set_atomic_charge fa_standard:PHE:2HB:0.14323
-chemical:set_atomic_charge fa_standard:TYR:CB:-0.14706
-chemical:set_atomic_charge fa_standard:TYR:CG:0.00000
-chemical:set_atomic_charge fa_standard:TYR:CD1:-0.09395
-chemical:set_atomic_charge fa_standard:TYR:CD2:-0.09395
-chemical:set_atomic_charge fa_standard:TYR:CE1:-0.09395
-chemical:set_atomic_charge fa_standard:TYR:CE2:-0.09395
-chemical:set_atomic_charge fa_standard:TYR:CZ:0.08987
-chemical:set_atomic_charge fa_standard:TYR:OH:-0.44117
-chemical:set_atomic_charge fa_standard:TYR:HH:0.35130
-chemical:set_atomic_charge fa_standard:TYR:HD1:0.09395
-chemical:set_atomic_charge fa_standard:TYR:HE1:0.09395
-chemical:set_atomic_charge fa_standard:TYR:HE2:0.09395
-chemical:set_atomic_charge fa_standard:TYR:HD2:0.09395
-chemical:set_atomic_charge fa_standard:TYR:1HB:0.07353
-chemical:set_atomic_charge fa_standard:TYR:2HB:0.07353
-chemical:set_atomic_charge fa_standard:HIS:CB:-0.07517
-chemical:set_atomic_charge fa_standard:HIS:CG:0.20671
-chemical:set_atomic_charge fa_standard:HIS:ND1:-0.65772
-chemical:set_atomic_charge fa_standard:HIS:CD2:-0.04698
-chemical:set_atomic_charge fa_standard:HIS:CE1:0.23490
-chemical:set_atomic_charge fa_standard:HIS:NE2:-0.33825
-chemical:set_atomic_charge fa_standard:HIS:HE2:0.30067
-chemical:set_atomic_charge fa_standard:HIS:1HB:0.08456
-chemical:set_atomic_charge fa_standard:HIS:2HB:0.08456
-chemical:set_atomic_charge fa_standard:HIS:HE1:0.12215
-chemical:set_atomic_charge fa_standard:HIS:HD2:0.08456
-chemical:set_atomic_charge fa_standard:HIS_D:CB:-0.08456
-chemical:set_atomic_charge fa_standard:HIS_D:CG:-0.04698
-chemical:set_atomic_charge fa_standard:HIS_D:ND1:-0.33825
-chemical:set_atomic_charge fa_standard:HIS_D:CD2:0.20671
-chemical:set_atomic_charge fa_standard:HIS_D:CE1:0.23490
-chemical:set_atomic_charge fa_standard:HIS_D:NE2:-0.65772
-chemical:set_atomic_charge fa_standard:HIS_D:HD1:0.30067
-chemical:set_atomic_charge fa_standard:HIS_D:1HB:0.08456
-chemical:set_atomic_charge fa_standard:HIS_D:2HB:0.08456
-chemical:set_atomic_charge fa_standard:HIS_D:HE1:0.12215
-chemical:set_atomic_charge fa_standard:HIS_D:HD2:0.09396
-chemical:set_atomic_charge fa_standard:ASP:CB:-0.29888
-chemical:set_atomic_charge fa_standard:ASP:CG:0.75106
-chemical:set_atomic_charge fa_standard:ASP:OD1:-0.85885
-chemical:set_atomic_charge fa_standard:ASP:OD2:-0.85885
-chemical:set_atomic_charge fa_standard:ASP:1HB:0.13276
-chemical:set_atomic_charge fa_standard:ASP:2HB:0.13276
-chemical:set_atomic_charge fa_standard:SER:CB:0.04076
-chemical:set_atomic_charge fa_standard:SER:OG:-0.53802
-chemical:set_atomic_charge fa_standard:SER:HG:0.35053
-chemical:set_atomic_charge fa_standard:SER:1HB:0.07337
-chemical:set_atomic_charge fa_standard:SER:2HB:0.07337
-chemical:set_patch_atomic_charge fa_standard:ALA:CtermProteinFull:C:0.35448
-chemical:set_patch_atomic_charge fa_standard:ALA:CtermProteinFull:OXT:-0.67724
-chemical:set_patch_atomic_charge fa_standard:ALA:CtermProteinFull:O:-0.67724
-chemical:set_atomic_charge fa_standard:ARG:CB:-0.08557
-chemical:set_atomic_charge fa_standard:ARG:CG:-0.08557
-chemical:set_atomic_charge fa_standard:ARG:CD:0.14210
-chemical:set_atomic_charge fa_standard:ARG:NE:-0.39713
-chemical:set_atomic_charge fa_standard:ARG:CZ:0.40572
-chemical:set_atomic_charge fa_standard:ARG:NH1:-0.45704
-chemical:set_atomic_charge fa_standard:ARG:NH2:-0.45704
-chemical:set_atomic_charge fa_standard:ARG:1HH1:0.29787
-chemical:set_atomic_charge fa_standard:ARG:2HH1:0.29787
-chemical:set_atomic_charge fa_standard:ARG:1HH2:0.29787
-chemical:set_atomic_charge fa_standard:ARG:2HH2:0.29787
-chemical:set_atomic_charge fa_standard:ARG:HE:0.28589
-chemical:set_atomic_charge fa_standard:ARG:1HB:0.07619
-chemical:set_atomic_charge fa_standard:ARG:2HB:0.07619
-chemical:set_atomic_charge fa_standard:ARG:1HG:0.07619
-chemical:set_atomic_charge fa_standard:ARG:2HG:0.07619
-chemical:set_atomic_charge fa_standard:ARG:1HD:0.07619
-chemical:set_atomic_charge fa_standard:ARG:2HD:0.07619
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:N:-0.10440
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:CA:0.19184
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:1H:0.26154
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:2H:0.26154
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:3H:0.26154
-chemical:set_patch_atomic_charge fa_standard:ALA:NtermProteinFull:HA:0.12794
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:N:-0.11438
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:CA:0.13539
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:1H:0.25156
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:2H:0.25156
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:3H:0.25156
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:1HA:0.11215
-chemical:set_patch_atomic_charge fa_standard:GLY:NtermProteinFull:2HA:0.11215
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:N:-0.00127
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:CA:0.13233
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:1H:0.17880
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:2H:0.17880
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:HA:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:CB:-0.06516
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:CG:-0.06516
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:1HD:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:2HD:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:1HG:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:2HG:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:1HB:0.09167
-chemical:set_patch_atomic_charge fa_standard:PRO:NtermProteinFull:2HB:0.09167
-chemical:set_atomic_charge fa_standard:TRP:CB:-0.21662
-chemical:set_atomic_charge fa_standard:TRP:CG:-0.03610
-chemical:set_atomic_charge fa_standard:TRP:CD1:0.04212
-chemical:set_atomic_charge fa_standard:TRP:CD2:-0.02407
-chemical:set_atomic_charge fa_standard:TRP:NE1:-0.73409
-chemical:set_atomic_charge fa_standard:TRP:CE2:0.15644
-chemical:set_atomic_charge fa_standard:TRP:CE3:-0.13839
-chemical:set_atomic_charge fa_standard:TRP:CZ2:-0.13839
-chemical:set_atomic_charge fa_standard:TRP:CZ3:-0.13839
-chemical:set_atomic_charge fa_standard:TRP:CH2:-0.13839
-chemical:set_atomic_charge fa_standard:TRP:HE1:0.45730
-chemical:set_atomic_charge fa_standard:TRP:HD1:0.13839
-chemical:set_atomic_charge fa_standard:TRP:HZ2:0.13839
-chemical:set_atomic_charge fa_standard:TRP:HH2:0.13839
-chemical:set_atomic_charge fa_standard:TRP:HZ3:0.13839
-chemical:set_atomic_charge fa_standard:TRP:HE3:0.13839
-chemical:set_atomic_charge fa_standard:TRP:1HB:0.10831
-chemical:set_atomic_charge fa_standard:TRP:2HB:0.10831
-score::hb_don_strength hbdon_HXL:0.99
-score::hb_don_strength hbdon_IME:1.42
-score::hb_don_strength hbdon_GDE:1.11
-score::hb_don_strength hbdon_AHX:1.00
-score::hb_don_strength hbdon_PBA:1.45
-score::hb_don_strength hbdon_H2O:1.26
-score::hb_don_strength hbdon_AMO:1.17
-score::hb_don_strength hbdon_IND:1.15
-score::hb_don_strength hbdon_IMD:1.18
-score::hb_don_strength hbdon_CXA:1.29
-score::hb_don_strength hbdon_GDH:1.11
-score::hb_acc_strength hbacc_HXL:1.15
-score::hb_acc_strength hbacc_CXA:1.21
-score::hb_acc_strength hbacc_H2O:1.23
-score::hb_acc_strength hbacc_IMD:1.13
-score::hb_acc_strength hbacc_IME:1.17
-score::hb_acc_strength hbacc_AHX:1.15
-score::hb_acc_strength hbacc_PBA:1.19
-score::hb_acc_strength hbacc_CXL:1.10
-elec_sigmoidal_die_D 79.931
-elec_sigmoidal_die_D0 6.648
-elec_sigmoidal_die_S 0.441546
-lk_ball_waters_sp2 2.828 134.5 0.0 2.828 134.5 180.0
-lk_ball_waters_sp3  2.828 109.3 120.0 2.828 109.3 240.0
-lk_ball_waters_ring 2.828 180 0
-lk_ball_waters_donor 2.828
-set_weights lk_ball 0.92 lk_ball_iso -0.38 lk_ball_bridge -0.33 lk_ball_bridge_uncpl -0.33
-lk_ball_ramp_width_A2 3.709
-lk_ball_overlap_width_A2 2.600
-lk_ball_overlap_gap 0.500