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-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 # LJ params modified from 19A -chemical:set_atom_properties fa_standard:aroC:LJ_RADIUS:2.02 -chemical:set_atom_properties fa_standard:Haro:LJ_RADIUS:1.41 -chemical:set_atom_properties fa_standard:CH0:LJ_RADIUS:2.04 -chemical:set_atom_properties fa_standard:CH1:LJ_RADIUS:2.01 -chemical:set_atom_properties fa_standard:CH2:LJ_RADIUS:2.01 -chemical:set_atom_properties fa_standard:CH3:LJ_RADIUS:2.06 -chemical:set_atom_properties fa_standard:Hapo:LJ_RADIUS:1.45 -chemical:set_atom_properties fa_standard:Hapo:LJ_WDEPTH:0.021 -chemical:set_atom_properties fa_standard:Haro:LJ_WDEPTH:0.021 -chemical:set_atom_properties fa_standard:CH0:LJ_WDEPTH:0.075 -chemical:set_atom_properties fa_standard:CH1:LJ_WDEPTH:0.062 -chemical:set_atom_properties fa_standard:CH2:LJ_WDEPTH:0.064 -chemical:set_atom_properties fa_standard:CH3:LJ_WDEPTH:0.064 -chemical:set_atom_properties fa_standard:aroC:LJ_WDEPTH:0.070