id sid tid token lemma pos 7m01bk15f0h 1 1 hmg hmg PROPN 7m01bk15f0h 1 2 - - PUNCT 7m01bk15f0h 1 3 coa coa NOUN 7m01bk15f0h 1 4 reductases reductase NOUN 7m01bk15f0h 1 5 are be AUX 7m01bk15f0h 1 6 four four NUM 7m01bk15f0h 1 7 electron electron NOUN 7m01bk15f0h 1 8 oxidoreductases oxidoreductase NOUN 7m01bk15f0h 1 9 that that PRON 7m01bk15f0h 1 10 process process VERB 7m01bk15f0h 1 11 three three NUM 7m01bk15f0h 1 12 substrates substrate NOUN 7m01bk15f0h 1 13 in in ADP 7m01bk15f0h 1 14 the the DET 7m01bk15f0h 1 15 same same ADJ 7m01bk15f0h 1 16 active active ADJ 7m01bk15f0h 1 17 site site NOUN 7m01bk15f0h 1 18 . . PUNCT 7m01bk15f0h 2 1 the the DET 7m01bk15f0h 2 2 computational computational ADJ 7m01bk15f0h 2 3 studies study NOUN 7m01bk15f0h 2 4 performed perform VERB 7m01bk15f0h 2 5 using use VERB 7m01bk15f0h 2 6 theozyme theozyme NOUN 7m01bk15f0h 2 7 ( ( PUNCT 7m01bk15f0h 2 8 dft dft NOUN 7m01bk15f0h 2 9 ) ) PUNCT 7m01bk15f0h 2 10 and and CCONJ 7m01bk15f0h 2 11 qm qm PROPN 7m01bk15f0h 2 12 / / SYM 7m01bk15f0h 2 13 mm mm NOUN 7m01bk15f0h 2 14 models model NOUN 7m01bk15f0h 2 15 show show VERB 7m01bk15f0h 2 16 that that SCONJ 7m01bk15f0h 2 17 the the DET 7m01bk15f0h 2 18 thiohemiacetal thiohemiacetal PROPN 7m01bk15f0h 2 19 decomposition decomposition NOUN 7m01bk15f0h 2 20 reaction reaction NOUN 7m01bk15f0h 2 21 , , PUNCT 7m01bk15f0h 2 22 that that PRON 7m01bk15f0h 2 23 occurs occur VERB 7m01bk15f0h 2 24 between between ADP 7m01bk15f0h 2 25 the the DET 7m01bk15f0h 2 26 two two NUM 7m01bk15f0h 2 27 hydride hydride NOUN 7m01bk15f0h 2 28 transfer transfer NOUN 7m01bk15f0h 2 29 reactions reaction NOUN 7m01bk15f0h 2 30 , , PUNCT 7m01bk15f0h 2 31 has have VERB 7m01bk15f0h 2 32 an an DET 7m01bk15f0h 2 33 energy energy NOUN 7m01bk15f0h 2 34 barrier barrier NOUN 7m01bk15f0h 2 35 of of ADP 7m01bk15f0h 2 36 ~ ~ PROPN 7m01bk15f0h 2 37 7 7 NUM 7m01bk15f0h 2 38 kcal kcal PROPN 7m01bk15f0h 2 39 / / SYM 7m01bk15f0h 2 40 mol mol PROPN 7m01bk15f0h 2 41 in in ADP 7m01bk15f0h 2 42 presence presence NOUN 7m01bk15f0h 2 43 of of ADP 7m01bk15f0h 2 44 cofactor cofactor NOUN 7m01bk15f0h 2 45 nadh nadh PROPN 7m01bk15f0h 2 46 . . PUNCT 7m01bk15f0h 3 1 md md PROPN 7m01bk15f0h 3 2 simulations simulation NOUN 7m01bk15f0h 3 3 performed perform VERB 7m01bk15f0h 3 4 using use VERB 7m01bk15f0h 3 5 a a DET 7m01bk15f0h 3 6 transition transition NOUN 7m01bk15f0h 3 7 state state NOUN 7m01bk15f0h 3 8 force force NOUN 7m01bk15f0h 3 9 field field NOUN 7m01bk15f0h 3 10 ( ( PUNCT 7m01bk15f0h 3 11 tsff tsff NOUN 7m01bk15f0h 3 12 ) ) PUNCT 7m01bk15f0h 3 13 for for ADP 7m01bk15f0h 3 14 this this DET 7m01bk15f0h 3 15 reaction reaction NOUN 7m01bk15f0h 3 16 show show VERB 7m01bk15f0h 3 17 that that SCONJ 7m01bk15f0h 3 18 two two NUM 7m01bk15f0h 3 19 hydrogen hydrogen NOUN 7m01bk15f0h 3 20 bonds bond NOUN 7m01bk15f0h 3 21 of of ADP 7m01bk15f0h 3 22 the the DET 7m01bk15f0h 3 23 nicotinamide nicotinamide NOUN 7m01bk15f0h 3 24 and and CCONJ 7m01bk15f0h 3 25 ribose ribose ADJ 7m01bk15f0h 3 26 moieties moiety NOUN 7m01bk15f0h 3 27 of of ADP 7m01bk15f0h 3 28 nadh nadh NOUN 7m01bk15f0h 3 29 are be AUX 7m01bk15f0h 3 30 necessary necessary ADJ 7m01bk15f0h 3 31 for for ADP 7m01bk15f0h 3 32 maintaining maintain VERB 7m01bk15f0h 3 33 the the DET 7m01bk15f0h 3 34 ts ts ADJ 7m01bk15f0h 3 35 geometry.experimental geometry.experimental ADJ 7m01bk15f0h 3 36 studies study NOUN 7m01bk15f0h 3 37 of of ADP 7m01bk15f0h 3 38 pmhmgr pmhmgr NOUN 7m01bk15f0h 3 39 with with ADP 7m01bk15f0h 3 40 different different ADJ 7m01bk15f0h 3 41 intermediates intermediate NOUN 7m01bk15f0h 3 42 are be AUX 7m01bk15f0h 3 43 challenging challenge VERB 7m01bk15f0h 3 44 because because SCONJ 7m01bk15f0h 3 45 the the DET 7m01bk15f0h 3 46 optimum optimum ADJ 7m01bk15f0h 3 47 activity activity NOUN 7m01bk15f0h 3 48 for for ADP 7m01bk15f0h 3 49 the the DET 7m01bk15f0h 3 50 reductive reductive ADJ 7m01bk15f0h 3 51 reaction reaction NOUN 7m01bk15f0h 3 52 occurs occur VERB 7m01bk15f0h 3 53 at at ADP 7m01bk15f0h 3 54 the the DET 7m01bk15f0h 3 55 crystallization crystallization NOUN 7m01bk15f0h 3 56 ph ph NOUN 7m01bk15f0h 3 57 . . PUNCT 7m01bk15f0h 4 1 ph ph NOUN 7m01bk15f0h 4 2 - - PUNCT 7m01bk15f0h 4 3 jump jump NOUN 7m01bk15f0h 4 4 experiments experiment NOUN 7m01bk15f0h 4 5 have have AUX 7m01bk15f0h 4 6 been be AUX 7m01bk15f0h 4 7 used use VERB 7m01bk15f0h 4 8 to to PART 7m01bk15f0h 4 9 obtain obtain VERB 7m01bk15f0h 4 10 time time NOUN 7m01bk15f0h 4 11 - - PUNCT 7m01bk15f0h 4 12 dependent dependent ADJ 7m01bk15f0h 4 13 crystal crystal NOUN 7m01bk15f0h 4 14 structures structure NOUN 7m01bk15f0h 4 15 for for ADP 7m01bk15f0h 4 16 the the DET 7m01bk15f0h 4 17 oxidative oxidative ADJ 7m01bk15f0h 4 18 reaction reaction NOUN 7m01bk15f0h 4 19 , , PUNCT 7m01bk15f0h 4 20 whose whose DET 7m01bk15f0h 4 21 optimum optimum ADJ 7m01bk15f0h 4 22 activity activity NOUN 7m01bk15f0h 4 23 is be AUX 7m01bk15f0h 4 24 at at ADP 7m01bk15f0h 4 25 ph ph NOUN 7m01bk15f0h 4 26 9 9 NUM 7m01bk15f0h 4 27 . . PUNCT 7m01bk15f0h 5 1 all all DET 7m01bk15f0h 5 2 - - PUNCT 7m01bk15f0h 5 3 atom atom NOUN 7m01bk15f0h 5 4 md md PROPN 7m01bk15f0h 5 5 simulations simulation NOUN 7m01bk15f0h 5 6 were be AUX 7m01bk15f0h 5 7 used use VERB 7m01bk15f0h 5 8 to to PART 7m01bk15f0h 5 9 probe probe VERB 7m01bk15f0h 5 10 all all DET 7m01bk15f0h 5 11 possible possible ADJ 7m01bk15f0h 5 12 protonation protonation NOUN 7m01bk15f0h 5 13 states state NOUN 7m01bk15f0h 5 14 of of ADP 7m01bk15f0h 5 15 catalytic catalytic ADJ 7m01bk15f0h 5 16 residues residue NOUN 7m01bk15f0h 5 17 to to PART 7m01bk15f0h 5 18 investigate investigate VERB 7m01bk15f0h 5 19 the the DET 7m01bk15f0h 5 20 variations variation NOUN 7m01bk15f0h 5 21 in in ADP 7m01bk15f0h 5 22 the the DET 7m01bk15f0h 5 23 optimum optimum ADJ 7m01bk15f0h 5 24 ph ph NOUN 7m01bk15f0h 5 25 for for ADP 7m01bk15f0h 5 26 the the DET 7m01bk15f0h 5 27 reductive reductive ADJ 7m01bk15f0h 5 28 and and CCONJ 7m01bk15f0h 5 29 oxidative oxidative ADJ 7m01bk15f0h 5 30 reactions reaction NOUN 7m01bk15f0h 5 31 . . PUNCT 7m01bk15f0h 6 1 the the DET 7m01bk15f0h 6 2 favorable favorable ADJ 7m01bk15f0h 6 3 protonation protonation NOUN 7m01bk15f0h 6 4 states state NOUN 7m01bk15f0h 6 5 system system NOUN 7m01bk15f0h 6 6 , , PUNCT 7m01bk15f0h 6 7 in in ADP 7m01bk15f0h 6 8 presence presence NOUN 7m01bk15f0h 6 9 of of ADP 7m01bk15f0h 6 10 mevaldehyde mevaldehyde PROPN 7m01bk15f0h 6 11 and and CCONJ 7m01bk15f0h 6 12 nadh nadh PROPN 7m01bk15f0h 6 13 , , PUNCT 7m01bk15f0h 6 14 had have VERB 7m01bk15f0h 6 15 a a DET 7m01bk15f0h 6 16 positively positively ADV 7m01bk15f0h 6 17 charged charge VERB 7m01bk15f0h 6 18 his381 his381 PROPN 7m01bk15f0h 6 19 , , PUNCT 7m01bk15f0h 6 20 a a DET 7m01bk15f0h 6 21 neutral neutral ADJ 7m01bk15f0h 6 22 glu83 glu83 NOUN 7m01bk15f0h 6 23 , , PUNCT 7m01bk15f0h 6 24 and and CCONJ 7m01bk15f0h 6 25 an an DET 7m01bk15f0h 6 26 hie hie NOUN 7m01bk15f0h 6 27 - - PUNCT 7m01bk15f0h 6 28 neutral neutral ADJ 7m01bk15f0h 6 29 his385 his385 PROPN 7m01bk15f0h 6 30 . . PUNCT 7m01bk15f0h 7 1 a a DET 7m01bk15f0h 7 2 photocaged photocaged ADJ 7m01bk15f0h 7 3 substrate substrate NOUN 7m01bk15f0h 7 4 ( ( PUNCT 7m01bk15f0h 7 5 php php ADJ 7m01bk15f0h 7 6 - - PUNCT 7m01bk15f0h 7 7 hmg hmg NOUN 7m01bk15f0h 7 8 - - PUNCT 7m01bk15f0h 7 9 coa coa NOUN 7m01bk15f0h 7 10 ) ) PUNCT 7m01bk15f0h 7 11 would would AUX 7m01bk15f0h 7 12 also also ADV 7m01bk15f0h 7 13 facilitate facilitate VERB 7m01bk15f0h 7 14 time time NOUN 7m01bk15f0h 7 15 - - PUNCT 7m01bk15f0h 7 16 dependent dependent ADJ 7m01bk15f0h 7 17 crystallography crystallography NOUN 7m01bk15f0h 7 18 by by ADP 7m01bk15f0h 7 19 restoring restore VERB 7m01bk15f0h 7 20 the the DET 7m01bk15f0h 7 21 substrate substrate NOUN 7m01bk15f0h 7 22 activity activity NOUN 7m01bk15f0h 7 23 after after ADP 7m01bk15f0h 7 24 the the DET 7m01bk15f0h 7 25 cleavage cleavage NOUN 7m01bk15f0h 7 26 of of ADP 7m01bk15f0h 7 27 the the DET 7m01bk15f0h 7 28 covalently covalently ADV 7m01bk15f0h 7 29 bound bound ADJ 7m01bk15f0h 7 30 photoprotecting photoprotecte VERB 7m01bk15f0h 7 31 group group NOUN 7m01bk15f0h 7 32 ( ( PUNCT 7m01bk15f0h 7 33 php php PROPN 7m01bk15f0h 7 34 ) ) PUNCT 7m01bk15f0h 7 35 . . PUNCT 7m01bk15f0h 8 1 md md PROPN 7m01bk15f0h 8 2 simulations simulation NOUN 7m01bk15f0h 8 3 performed perform VERB 7m01bk15f0h 8 4 on on ADP 7m01bk15f0h 8 5 select select ADJ 7m01bk15f0h 8 6 binding bind VERB 7m01bk15f0h 8 7 poses pose NOUN 7m01bk15f0h 8 8 of of ADP 7m01bk15f0h 8 9 the the DET 7m01bk15f0h 8 10 photocaged photocaged ADJ 7m01bk15f0h 8 11 hmg hmg NOUN 7m01bk15f0h 8 12 - - PUNCT 7m01bk15f0h 8 13 coa coa NOUN 7m01bk15f0h 8 14 in in ADP 7m01bk15f0h 8 15 pmhmgr pmhmgr NOUN 7m01bk15f0h 8 16 , , PUNCT 7m01bk15f0h 8 17 in in ADP 7m01bk15f0h 8 18 the the DET 7m01bk15f0h 8 19 presence presence NOUN 7m01bk15f0h 8 20 and and CCONJ 7m01bk15f0h 8 21 absence absence NOUN 7m01bk15f0h 8 22 of of ADP 7m01bk15f0h 8 23 the the DET 7m01bk15f0h 8 24 flap flap NOUN 7m01bk15f0h 8 25 domain domain NOUN 7m01bk15f0h 8 26 , , PUNCT 7m01bk15f0h 8 27 show show VERB 7m01bk15f0h 8 28 that that SCONJ 7m01bk15f0h 8 29 the the DET 7m01bk15f0h 8 30 proximity proximity NOUN 7m01bk15f0h 8 31 of of ADP 7m01bk15f0h 8 32 the the DET 7m01bk15f0h 8 33 photocaged photocaged ADJ 7m01bk15f0h 8 34 substrate substrate NOUN 7m01bk15f0h 8 35 to to ADP 7m01bk15f0h 8 36 the the DET 7m01bk15f0h 8 37 binding bind VERB 7m01bk15f0h 8 38 site site NOUN 7m01bk15f0h 8 39 is be AUX 7m01bk15f0h 8 40 maintained maintain VERB 7m01bk15f0h 8 41 in in ADP 7m01bk15f0h 8 42 presence presence NOUN 7m01bk15f0h 8 43 of of ADP 7m01bk15f0h 8 44 the the DET 7m01bk15f0h 8 45 flap flap NOUN 7m01bk15f0h 8 46 domain domain NOUN 7m01bk15f0h 8 47 . . PUNCT 7m01bk15f0h 9 1 this this PRON 7m01bk15f0h 9 2 suggests suggest VERB 7m01bk15f0h 9 3 soaking soak VERB 7m01bk15f0h 9 4 the the DET 7m01bk15f0h 9 5 pmhmgr pmhmgr NOUN 7m01bk15f0h 9 6 crystals crystal NOUN 7m01bk15f0h 9 7 in in ADP 7m01bk15f0h 9 8 photocaged photocaged ADJ 7m01bk15f0h 9 9 substrate substrate NOUN 7m01bk15f0h 9 10 and and CCONJ 7m01bk15f0h 9 11 cofactor cofactor NOUN 7m01bk15f0h 9 12 since since SCONJ 7m01bk15f0h 9 13 the the DET 7m01bk15f0h 9 14 flap flap NOUN 7m01bk15f0h 9 15 domain domain NOUN 7m01bk15f0h 9 16 only only ADV 7m01bk15f0h 9 17 closes close VERB 7m01bk15f0h 9 18 over over ADP 7m01bk15f0h 9 19 the the DET 7m01bk15f0h 9 20 active active ADJ 7m01bk15f0h 9 21 site site NOUN 7m01bk15f0h 9 22 in in ADP 7m01bk15f0h 9 23 presence presence NOUN 7m01bk15f0h 9 24 of of ADP 7m01bk15f0h 9 25 both both PRON 7m01bk15f0h 9 26 ligands.to ligands.to NUM 7m01bk15f0h 9 27 crystallize crystallize NOUN 7m01bk15f0h 9 28 staphylococcus staphylococcus PROPN 7m01bk15f0h 9 29 aureus aureus PROPN 7m01bk15f0h 9 30 hmgr hmgr PROPN 7m01bk15f0h 9 31 , , PUNCT 7m01bk15f0h 9 32 its its PRON 7m01bk15f0h 9 33 surface surface NOUN 7m01bk15f0h 9 34 residues residue NOUN 7m01bk15f0h 9 35 were be AUX 7m01bk15f0h 9 36 mutated mutate VERB 7m01bk15f0h 9 37 guided guide VERB 7m01bk15f0h 9 38 by by ADP 7m01bk15f0h 9 39 the the DET 7m01bk15f0h 9 40 crystal crystal NOUN 7m01bk15f0h 9 41 structure structure NOUN 7m01bk15f0h 9 42 of of ADP 7m01bk15f0h 9 43 efhmgr efhmgr PROPN 7m01bk15f0h 9 44 . . PUNCT 7m01bk15f0h 10 1 the the DET 7m01bk15f0h 10 2 initial initial ADJ 7m01bk15f0h 10 3 25 25 NUM 7m01bk15f0h 10 4 aa aa NOUN 7m01bk15f0h 10 5 mutant mutant NOUN 7m01bk15f0h 10 6 was be AUX 7m01bk15f0h 10 7 challenging challenging ADJ 7m01bk15f0h 10 8 to to PART 7m01bk15f0h 10 9 purify purify VERB 7m01bk15f0h 10 10 but but CCONJ 7m01bk15f0h 10 11 a a DET 7m01bk15f0h 10 12 single single ADJ 7m01bk15f0h 10 13 shortened shorten VERB 7m01bk15f0h 10 14 loop loop NOUN 7m01bk15f0h 10 15 mutant mutant NOUN 7m01bk15f0h 10 16 was be AUX 7m01bk15f0h 10 17 easier easy ADJ 7m01bk15f0h 10 18 to to PART 7m01bk15f0h 10 19 purify purify VERB 7m01bk15f0h 10 20 and and CCONJ 7m01bk15f0h 10 21 was be AUX 7m01bk15f0h 10 22 used use VERB 7m01bk15f0h 10 23 in in ADP 7m01bk15f0h 10 24 crystallization crystallization NOUN 7m01bk15f0h 10 25 screening screen VERB 7m01bk15f0h 10 26 experiments experiment NOUN 7m01bk15f0h 10 27 . . PUNCT 7m01bk15f0h 11 1 two two NUM 7m01bk15f0h 11 2 other other ADJ 7m01bk15f0h 11 3 regional regional ADJ 7m01bk15f0h 11 4 mutants mutant NOUN 7m01bk15f0h 11 5 were be AUX 7m01bk15f0h 11 6 suggested suggest VERB 7m01bk15f0h 11 7 and and CCONJ 7m01bk15f0h 11 8 are be AUX 7m01bk15f0h 11 9 currently currently ADV 7m01bk15f0h 11 10 being be AUX 7m01bk15f0h 11 11 investigated investigate VERB 7m01bk15f0h 11 12 in in ADP 7m01bk15f0h 11 13 the the DET 7m01bk15f0h 11 14 stauffacher stauffacher NOUN 7m01bk15f0h 11 15 lab lab NOUN 7m01bk15f0h 11 16 at at ADP 7m01bk15f0h 11 17 purdue purdue ADJ 7m01bk15f0h 11 18 university.stabilized university.stabilized ADJ 7m01bk15f0h 11 19 helices helix NOUN 7m01bk15f0h 11 20 have have AUX 7m01bk15f0h 11 21 been be AUX 7m01bk15f0h 11 22 used use VERB 7m01bk15f0h 11 23 to to PART 7m01bk15f0h 11 24 target target VERB 7m01bk15f0h 11 25 protein protein NOUN 7m01bk15f0h 11 26 - - PUNCT 7m01bk15f0h 11 27 protein protein NOUN 7m01bk15f0h 11 28 interactions interaction NOUN 7m01bk15f0h 11 29 in in ADP 7m01bk15f0h 11 30 biomolecular biomolecular ADJ 7m01bk15f0h 11 31 systems system NOUN 7m01bk15f0h 11 32 . . PUNCT 7m01bk15f0h 12 1 classical classical ADJ 7m01bk15f0h 12 2 md md PROPN 7m01bk15f0h 12 3 simulations simulation NOUN 7m01bk15f0h 12 4 of of ADP 7m01bk15f0h 12 5 n n ADJ 7m01bk15f0h 12 6 - - PUNCT 7m01bk15f0h 12 7 aminated aminated ADJ 7m01bk15f0h 12 8 peptides peptide NOUN 7m01bk15f0h 12 9 at at ADP 7m01bk15f0h 12 10 the the DET 7m01bk15f0h 12 11 evp40 evp40 PROPN 7m01bk15f0h 12 12 dimeric dimeric ADJ 7m01bk15f0h 12 13 interface interface NOUN 7m01bk15f0h 12 14 show show VERB 7m01bk15f0h 12 15 conservation conservation NOUN 7m01bk15f0h 12 16 of of ADP 7m01bk15f0h 12 17 helicity helicity NOUN 7m01bk15f0h 12 18 in in ADP 7m01bk15f0h 12 19 ~4 ~4 ADJ 7m01bk15f0h 12 20 hydrophobic hydrophobic NOUN 7m01bk15f0h 12 21 residues residue NOUN 7m01bk15f0h 12 22 at at ADP 7m01bk15f0h 12 23 the the DET 7m01bk15f0h 12 24 center center NOUN 7m01bk15f0h 12 25 of of ADP 7m01bk15f0h 12 26 the the DET 7m01bk15f0h 12 27 stabilized stabilize VERB 7m01bk15f0h 12 28 helix.engineering helix.engineere VERB 7m01bk15f0h 12 29 large large ADJ 7m01bk15f0h 12 30 proteins protein NOUN 7m01bk15f0h 12 31 such such ADJ 7m01bk15f0h 12 32 as as ADP 7m01bk15f0h 12 33 spcas9 spcas9 NOUN 7m01bk15f0h 12 34 in in SCONJ 7m01bk15f0h 12 35 order order NOUN 7m01bk15f0h 12 36 to to PART 7m01bk15f0h 12 37 add add VERB 7m01bk15f0h 12 38 functionality functionality NOUN 7m01bk15f0h 12 39 through through ADP 7m01bk15f0h 12 40 domain domain NOUN 7m01bk15f0h 12 41 insertions insertion NOUN 7m01bk15f0h 12 42 is be AUX 7m01bk15f0h 12 43 of of ADP 7m01bk15f0h 12 44 great great ADJ 7m01bk15f0h 12 45 interest interest NOUN 7m01bk15f0h 12 46 albeit albeit SCONJ 7m01bk15f0h 12 47 a a DET 7m01bk15f0h 12 48 labor labor NOUN 7m01bk15f0h 12 49 - - PUNCT 7m01bk15f0h 12 50 intensive intensive ADJ 7m01bk15f0h 12 51 process process NOUN 7m01bk15f0h 12 52 . . PUNCT 7m01bk15f0h 13 1 rmsf rmsf ADJ 7m01bk15f0h 13 2 analysis analysis NOUN 7m01bk15f0h 13 3 from from ADP 7m01bk15f0h 13 4 long long ADJ 7m01bk15f0h 13 5 timescale timescale NOUN 7m01bk15f0h 13 6 ( ( PUNCT 7m01bk15f0h 13 7 1 1 NUM 7m01bk15f0h 13 8 μs μs NUM 7m01bk15f0h 13 9 ) ) PUNCT 7m01bk15f0h 13 10 all all DET 7m01bk15f0h 13 11 - - PUNCT 7m01bk15f0h 13 12 atom atom NOUN 7m01bk15f0h 13 13 md md PROPN 7m01bk15f0h 13 14 simulations simulation NOUN 7m01bk15f0h 13 15 shows show VERB 7m01bk15f0h 13 16 a a DET 7m01bk15f0h 13 17 good good ADJ 7m01bk15f0h 13 18 correlation correlation NOUN 7m01bk15f0h 13 19 to to ADP 7m01bk15f0h 13 20 the the DET 7m01bk15f0h 13 21 experimental experimental ADJ 7m01bk15f0h 13 22 domain domain NOUN 7m01bk15f0h 13 23 insertion insertion NOUN 7m01bk15f0h 13 24 hotspots hotspot NOUN 7m01bk15f0h 13 25 . . PUNCT 7m01bk15f0h 14 1 this this PRON 7m01bk15f0h 14 2 indicates indicate VERB 7m01bk15f0h 14 3 that that SCONJ 7m01bk15f0h 14 4 md md PROPN 7m01bk15f0h 14 5 simulations simulation NOUN 7m01bk15f0h 14 6 can can AUX 7m01bk15f0h 14 7 be be AUX 7m01bk15f0h 14 8 used use VERB 7m01bk15f0h 14 9 to to PART 7m01bk15f0h 14 10 guide guide VERB 7m01bk15f0h 14 11 protein protein NOUN 7m01bk15f0h 14 12 engineering engineering NOUN 7m01bk15f0h 14 13 . . PUNCT