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model-out-open-S351-S353-constraints.oeb.gz.fred_docked.txt
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model-out-open-S351-S353-constraints.oeb.gz.fred_docked.txt
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Title FRED Chemgauss4 score
2C_CG2012 P10000014 -13.422909
5C_CG2012 P10000008 -12.373508
3C_CG2012 P10000018 -12.001119
GPNA P10000029 -11.842127
cmpd14b_JGP2019 P10000040 -11.807217
C72199958 P112158429 -11.288309
Schulte-2015 P10000001 -11.257757
lig_from_structure -11.173044
BenzylSerine P10000007 -11.060689
cmpd16b_JGP2019 P10000012 -10.854293
BenzylCysteine P10000006 -10.797372
Y-2-triFBP P10000004 -10.296938
TFB-TBOA -10.149442
4C_CG2012 P10000016 -10.035250
C34516107 P59205293 -9.960485
C72128274 P111969138 -9.933837
C04962298 P07250663 -9.882034
L-DOPS P10000036 -9.878829
C72012622 P111774762 -9.877802
C91468339 P143138873 -9.829855
C89483857 P139880504 -9.767876
C89021442 P139237345 -9.690296
C54140268 P81447142 -9.579684
C51113450 P76540547 -9.563847
Y-4-FBP P10000005 -9.563582
C80443901 P125616329 -9.364138
C70037314 P107964016 -9.350765
C75848109 P118209303 -9.327024
C91548579 P143269050 -9.271414
C51113447 P76540543 -9.267389
C78955199 P123237055 -9.250980
C00386377 P06593472 -9.236477
C91131479 P142561522 -9.203358
C87601468 P137040424 -9.184013
C88168122 P137882102 -9.173985
C36736142 P54592016 -9.165364
C05248176 P07761419 -9.164791
C93688486 P146754841 -9.126812
acivicin P10000037 -9.089476
C85909496 P134507222 -9.076781
C40229108 P61083142 -9.072529
C94925989 P148795160 -9.060444
L-Methionine P10000023 -9.047699
L-Glutamine P10000020 -9.015272
C71321549 P110267855 -8.981049
cmpd10_frontiers2018 P10000039 -8.953776
C88640746 P138642871 -8.820415
C91504798 P143198797 -8.803617
C70215460 P108239596 -8.788501
6C_CG2012 P10000021 -8.758255
C94763834 P148525057 -8.736111
C85134048 P133209822 -8.714628
C90893558 P142179225 -8.707791
C87213202 P136472540 -8.704923
C98309401 P156374145 -8.704261
C71791139 P111281991 -8.680287
C89491263 P139889590 -8.673287
C79928687 P124912760 -8.668379
C61875170 P94810310 -8.629133
C90107205 P140837949 -8.611639
V-9302 -8.603789
C55060960 P82932939 -8.601484
C86106023 P134821924 -8.584966
C97373805 P154225540 -8.577201
L-Leucine P10000026 -8.557150
C90654700 P141782913 -8.551011
C83628635 P130811035 -8.528749
C94924566 P148790109 -8.508224
C48877286 P73025058 -8.497362
C93429035 P146298012 -8.485162
C43258832 P65426456 -8.482617
C05783668 P151021902 -8.462439
C69369003 P106728978 -8.455024
C21813873 P32484664 -8.437289
C87599797 P137038360 -8.419282
C42040378 P88561192 -8.407927
C80042850 P125038093 -8.405697
C49185038 P73462564 -8.374155
C91499904 P143187935 -8.366547
C83281337 P130183447 -8.361572
C71322065 P110268428 -8.356594
C87759253 P137266296 -8.323050
L-Cysteine P10000030 -8.300735
C43287250 P65476418 -8.299561
C61656861 P94432918 -8.299318
C79002672 P123316451 -8.269993
C80043308 P125038908 -8.266836
C37661522 P56014844 -8.262568
C44265826 P66858087 -8.260931
C84057466 P131528030 -8.257856
TBOA -8.245858
C41043428 P138194779 -8.226315
C78952131 P123232536 -8.214307
C37052890 P55080318 -8.196411
C84174532 P131723943 -8.192858
C98340352 P156414816 -8.179361
C92306668 P144505057 -8.160841
C19323396 P28918816 -8.155448
C92783308 P145270525 -8.146990
C87395422 P136731529 -8.135157
C90953253 P142274861 -8.127090
L-Threonine P10000027 -8.123182
C39421458 P59746003 -8.112127
C45088381 P67962157 -8.091975
C61594533 P94310181 -8.078150
C67725038 P103995721 -8.063532
C06759849 P10673122 -8.058179
C80531866 P125774789 -8.050750
C96141854 P151445700 -8.032414
C72169033 P112081059 -8.030372
C48248090 P128160691 -8.022926
C87697014 P137174208 -8.006359
C97693754 P154923233 -8.005960
C76956266 P120080704 -8.004100
C41047746 P88350758 -8.000473
C86456117 P135352603 -7.990534
C86233004 P145216779 -7.988355
C40710439 P61811697 -7.978470
C95922757 P151023630 -7.977650
C26899001 P39653911 -7.974036
C50649018 P75778015 -7.971652
C36873883 P54807718 -7.966606
C31369265 P118184606 -7.951159
C42920684 P64883577 -7.947536
C70550714 P108825876 -7.947100
C82471512 P128883647 -7.945119
C87427525 P136769772 -7.922269
C80530259 P125734626 -7.891335
C54700285 P82325531 -7.881871
C78986123 P123291637 -7.881344
C42440727 P64190320 -7.874200
C37821635 P56255392 -7.862574
C68634020 P105372851 -7.860330
C95868194 P150889557 -7.855355
C91280072 P142762411 -7.846313
C98093000 P155917681 -7.845230
C72197597 P112155099 -7.827541
C71322880 P110269358 -7.822786
C97535031 P154539735 -7.815283
C86276238 P135094255 -7.814190
C90644921 P141781001 -7.804707
C94468140 P148078016 -7.800971
AOC P10000032 -7.798562
C93779559 P146920627 -7.779702
C38536703 P150889820 -7.777613
C87666352 P137137147 -7.774649
C97300902 P154083584 -7.759292
C39959114 P97216792 -7.758153
C87446092 P136813147 -7.751803
C44137234 P110141035 -7.750610
C91517717 P143209456 -7.743936
C49589096 P74062086 -7.736020
C80532104 P125763200 -7.719927
C82574931 P129060506 -7.712383
C27865868 P41105896 -7.712084
C94263729 P147740637 -7.706292
C48881700 P73030881 -7.698915
C37438702 P55668415 -7.694703
C93361256 P146174107 -7.693668
C78950540 P123230102 -7.691578
C58195219 P87824751 -7.686791
C41058875 P62326300 -7.669776
C45109192 P68000615 -7.662826
C36285937 P53923458 -7.662662
C44170752 P130288104 -7.655872
C36864484 P54786761 -7.655409
C90670312 P141810387 -7.633759
C90952384 P142286690 -7.624267
C89508612 P139912302 -7.613723
C53110074 P79617208 -7.611978
C80590635 P125852228 -7.606503
C77257676 P120527372 -7.603626
L-Asparagine P10000024 -7.599627
C87666364 P137137159 -7.597778
C70521692 P108791441 -7.595956
C86660203 P135651933 -7.591600
C97236316 P153968216 -7.576506
C93829841 P147036827 -7.571087
C97556105 P154592888 -7.566746
C83440903 P130531180 -7.563571
C62701028 P96198372 -7.562155
C43115293 P65342176 -7.557793
C90931135 P142254808 -7.555796
C87600283 P137027686 -7.552916
C82515892 P128954846 -7.549496
C70415977 P108563875 -7.549147
C19331409 P28924605 -7.546137
C51123437 P76554058 -7.540584
C50394896 P75386401 -7.532443
C88803396 P138914308 -7.532407
C97776773 P155157615 -7.526445
C55153518 P83084771 -7.526052
C94238416 P147693620 -7.524046
C67820544 P104133783 -7.512497
C93630036 P146642512 -7.495956
C63132327 P96937982 -7.490774
C37787742 P56188607 -7.489424
C35354207 P52456403 -7.485012
C80540843 P125773190 -7.481318
C85378026 P133586410 -7.480245
C48262969 P72208098 -7.476836
C37672949 P56023838 -7.475485
C92781676 P145255482 -7.470119
C90311277 P141184880 -7.463424
C80744995 P126055637 -7.459006
C41011592 P62245845 -7.454270
C43287284 P65476438 -7.453947
C87869111 P137439811 -7.451079
C61594745 P94307894 -7.446947
L-Serine P10000025 -7.440349
C88889534 P139043986 -7.434163
C40377149 P61293722 -7.424454
C45174993 P68086517 -7.423612
C63130397 P96934657 -7.415832
C87446021 P136813038 -7.414302
C16889838 P25447432 -7.407768
chloroalanine P10000035 -7.402884
C97861463 P155326145 -7.399121
C70394015 P108532505 -7.398969
C86553403 P135506298 -7.395873
C97177845 P153861867 -7.392995
C83746311 P131018920 -7.385621
C87969103 P137597619 -7.385358
C40306071 P61188732 -7.384855
C40729842 P61849313 -7.384439
C49587665 P74065899 -7.378899
cis-3-hydroxyproline P10000031 -7.378134
C67786338 P104082259 -7.371579
C04403143 P05907347 -7.365582
C87826162 P137377939 -7.363829
C70438307 P108611322 -7.363227
C79000372 P123335450 -7.358124
C87886071 P137463365 -7.357896
C82432959 P128823808 -7.354707
C85963592 P134595762 -7.352095
C87600448 P137027764 -7.348856
C91016112 P142397436 -7.342915
C92954709 P145532580 -7.342137
C87446939 P136794831 -7.337257
C83139589 P129949964 -7.336941
C51818984 P77620782 -7.325061
C72200439 P112158916 -7.323669
C97321337 P154123694 -7.319443
C19472821 P28835153 -7.318462
C91018745 P142410634 -7.316177
C93830096 P147036972 -7.310886
C86695381 P135727229 -7.301097
C40319776 P61205905 -7.295514
C94208176 P147647080 -7.291050
C08382902 P52268118 -7.286091
C86437548 P135333756 -7.277787
C84405529 P132100048 -7.274050
C92207445 P144379857 -7.269869
C94112850 P147484958 -7.269354
C05131842 P07583908 -7.262989
C04403147 P153350511 -7.260225
C84405170 P132073028 -7.253328
C93828570 P147036134 -7.251274
C41058632 P62326118 -7.250446
C83274984 P130168707 -7.250197
C97715332 P155012524 -7.245831
C50393690 P75386039 -7.240390
L-Alanine P10000028 -7.239545
C13544124 P57737090 -7.234019
C90312824 P141186511 -7.229757
C44924196 P67720670 -7.224948
C90311313 P141184916 -7.220718
C63135618 P96947687 -7.216151
C86456111 P135359542 -7.214230
C87669204 P137137924 -7.211640
C97905000 P155397495 -7.210901
C95836526 P150813888 -7.206103
C89752394 P140315060 -7.202031
C85275770 P133442969 -7.197199
C80540978 P125746331 -7.194311
C85247868 P133396751 -7.185348
C54791059 P82480672 -7.168614
C78406664 P122332302 -7.166814
C86062192 P134790942 -7.157608
C83778409 P131081128 -7.156673
C98077085 P155853031 -7.154267
C63179057 P97024353 -7.150272
C40807009 P61962224 -7.149621
C36993915 P54988732 -7.144232
C41066225 P62330552 -7.135810
C06317442 P09891162 -7.128359
C50306591 P75244020 -7.126012
C35354185 P52456381 -7.124891
C85200009 P133290367 -7.124331
C83591180 P130750978 -7.121189
C71215192 P109951876 -7.107073
C88023610 P137670459 -7.099605
C78452166 P122388941 -7.097557
C40710778 P61812575 -7.096845
C87448699 P136806035 -7.093848
C86157456 P134917516 -7.091580
C61808721 P94689477 -7.086927
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