Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
s821
P52045
[CH0][Branch1][=C][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][CH3][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][OH0][CH2][CH0][=CH1][SH0][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][N][H][CH1][=CH0][Ring2][Ring1][=C][CH3]
CCO[C@@H](Cc1ccc(OCC2=CSC(c3ccc(Cl)cc3)N2)cc1C)C(=O)O
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DLKSLAKRIYEAYLKNFNMNKVKARVILSPFVIHDMETLCMAEKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY
3FEI_1_k12
1
-9.2
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753
P26361
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4I4S_1_k12
0
-3.3
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679
P06276
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6QAA_4_k12
0
-2.8
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5288834
P11838
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLKPYCFQTFLDKTMSIGNIKKLLFHQ
5UC3_2_k12
0
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90655273
Q02127
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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7DBC_2_k12
2
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5288834
B3TLD6
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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8HVC_2_k12
0
-4.5
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867
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LHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPEFNEKYGPEASAFTKKMHENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMENEALVRQGLAKVAYVYKGNNTHEQLLRKAEAQAKKEKLNIWS
5IOD_1_k12
1
-7.5
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s48
O96013
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
RdSdYfPdAdIdPdRqIfYqAeEaTeTpLpNcMaLlLcKvRfAlKnKgPrRaVaHdSaIpDvEnYcLvKvDvGvGaYcQvAlLvEvKlAlLlNvMdSaPlElEvIlIlDvWlVqDqKlSlTqLqRfGfRlGqGfAlGrFhPrTqGsKvKlWlKvFlAlVlQvNaPdGdPdReYeFeIeCaNqAqDqEpSdEfPfGlTfFcKqDlRvIsIcIlEgRhDpPvHsLlLlIvEsGlIrIlIsSsScYrAsInGvAhNlEeAyYeIyYeIhReGpEvYpPrArGsYqYvIsLnRvDvArIqEvEsAcKvKvKvGqFcLaGaKaNc...
RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
6Q9G_1_k12
1
-11.2
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s763
Q15562
[NH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][CH2][Ring2][Ring1][#Branch2]
CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)NN(CCCCN)C1
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WQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWSSGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR
6S6J_2_k12
2
-6.4
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s59
Q0T1H4
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2WZ7_3_k12
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s47
P00390
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3DJJ_3_k12
1
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445395
P05982
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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KNFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNARFLQGPETDQATVQKIRDAIRDQRETTVQLINYTKSGKKFWNLLHLQPVRDQKGELQYFGVQLDGSD
4NXF_1_k12
1
-7.4
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12389
Q70LL3
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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5AWZ_1_k12
0
-3.6
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s22
Q01166
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RPFLIGVSGGTASGKSTVCEKIMELLGQNEVEQRQRKVVILSQDRFYKVLTAEQKAKALKGQYNFDHPDAFDNDLMHRTLKNIVEGKTVEVPTYDFVTHSRLPETTVVYPADVVLFEGILVFYSQEIRDMFHLRLFVDTDSDVRLSRRVLRDVRDLEQILTQYTTFVKPAFEEFCLPTKKYADVIIPRGVDNMVAINLIVQHIQDILNGDI
2UVQ_1_k12
1
-8.3
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444205
P06869
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ASAPLQLGNCSVAGWILGNPECELLISRESWSYIVEKPNPENGTCYPGHFADYEELREQLSSVSSFERFEIFPKESSWPNHTTTGVSASCSHNGESSFYKNLLWLTGKNGLYPNLSKSYANNKEKEVLVLWGVHHPPNIGDQRALYHTENAYVSVVSSHYSRKFTPEIAKRPKVRDQEGRINYYWTLLEPGDTIIFEANGNLIAPRYAFALSRGF
6Q0O_4_k12
0
-4.4
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s649
P02919
[NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][=CH0][Branch1][=Branch1][CH1][Ring1][N][OH0][H][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch2][H]
CC(C)CN1C(=O)N(C)C(O)C2=C1NCN2
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PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNAVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAM...
3N3Z_1_k12
2
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447053
Q4WW81
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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MQTAAISWGTTPSIRVYTANGNKITERCYDGSNWYTGAFNQAGDNVSATCWLSGSAVHIRVYATSGGSTTEWCWDGDGWTRGAYTGL
3ZW1_1_k12
0
-3.8
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s651
P00798
[NH0][CH0][=Branch2][Ring2][=Branch1][=CH0][Branch2][Ring1][Ring1][CH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][#Branch1][Ring1][=Branch1][CH1][=CH1][CH2][Ring2][Ring1][#Branch2]
Oc1ccc2ccccc2c1C1=C2C=CCN2c2ccccc2N1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
5MFZ_1_k12
1
-8.8
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8117
671765
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ASTLVNVYSDKSGSEASLLVGDVLVKDSRTLTLNVPAACEKVYMKYNTVSGTEATKEFALSPVSTGFNFETNRLASVTLALPEDAVQPTNETDQGYLFYHNTGVVMFEDGWPIQLDSWYDEDFNDVVFEYDLKVTECHSQQMMETVGGKEELLLTLDVRAVGGIYPTVLGVVLDGLKSEYVDRITASLILKGGQGTMTDLAKEELSTKNIVKVENKNWNWSNDTRKEPRFAILTVDKAQAEGTVITLDGLTSLMDNNQDMFQVTQGKVREGLPMLRAEVRLIGKEGLTGAERDAQLAAFRELILDTNRQNFFIKVNGGKE...
3OQQ_1_k12
0
-3.4
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5IED_2_k12
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5994
O66747
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2AA6_1_k12
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82313
O60885
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5MB4_1_k12
2
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4369116
P29475
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6PO8_1_k12
1
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s2
615634
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OCCN1CCN(CCS(O)(O)O)CC1
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7PXO_2_k12
2
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s764
Q6P988
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3]
CCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC
TdYvAlQvAvLlQvSpVaPfEdTkQdVwSdQaLdDpNlGgLaRiVeAiSeEtQaSdSaQfPqTkCkTkVkGkVkWkIfDqAdGfSqRqYlEdSdEqKlNqNaGqAlGlYvFlVlEqHqLqAlFqKqGaTfKpNvRgPhGgNcArLlEvKvEvVcEvSvMqGvAkHdLwNdAwYdSgTdRrEgHmTtAmYtYmImKiAgLgSqKvDcLvPlKvArVlEqLsLnAlDrIsVlQpNgCrSpLlEdDqSvQsIlEvKvEvRlDvVvIlLvQvEvLvQvEvNcDvTvSvMlRvDsVvVlFvNlYvLlHqAlTqAfFlQpGpThPs...
TYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCD...
6ZFT_5_k12
2
-5
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52941591
Q8ZKR2
[CH0][=Branch1][C][=OH0][Branch2][Branch1][Ring2][NH0][CH2][C@H1][C@@H1][Branch2][Ring2][Branch1][C@H1][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][CH2][CH2][Ring1][Ring1][C@@][...
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)[C@@H](O)C(=O)NC1CC1
SdGaFdRdKfMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDfVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgAqGpNpVdQtLwRgVfIpGdHwSdMdQqNqCgViLiKiLgKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNrGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGhStVwGtFwNdIcDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7D1O_1_k12
1
-8.4
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15906
P41182
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
MdNaIlFlEvMlLlRcIvDvEqGpLaRaLfKfIwYdKaDdTlEvGgYaYtTaIhGgIsGgHhLgLqTdKrSdPpSdLvNvAsAsKqSvEsLvDcKvAqIqGvRhNnTqNvGgVgIdTdKnDvEsAsEvKvLvFvNvQvDlVlDvAvAlVvRvGlIqLcRvNdApKqLrKvPlVlFlDvSqLdDdArVqRlRnAsAlLsIsNsMvVcFsQnMpGnEsTvGvVvAsGvFlTvNvSlLsRvMcLsQsQvKlRvWlDvEvAsAlVvNsLqAcKvSdRpWvYcNvQsTpPvNlRsAsKvRqVsIsTvTcFsRnTpGvTdWnDvAs...
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVFDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
5KIM_1_k12
0
-2.5
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174
P00734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KPVQNGSQLFIKELRSRTFPSAEDVVARVPGSQLTLGYMEEHGFTEPILVPKKDGLGLAVPAPTFYVSDVENYVGPERSVDVTDVTKQKDCKMKLKEFVDYYYSTNRKRVLNVTNLEFSDTRMSSFVEPPDIVKKLSWVENYWPDDALLAKPKVTKYCLICVKDSYTDFHIDSGGASAWYHVLKGEKTFYLIRPASANISLYERWRSASNHSEMFFADQVDKCYKCIVKQGQTLFIPSGWIYATLTPVDCLAFAGHFLHSLSVEMQMRAYEVERRLKLGSLTQFPNFETACWYMGKHLLEAFKGSHKSGKQLPPHLVQGA...
3PUA_1_k12
0
-2.5
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s729
P07256
[SH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH0][Ring1][S][=OH0]
CCCCCCCC1=C(O)C(=O)C2=C(NCS2)C1=O
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MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV...
1P84_5_k12
1
-7.2
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71726235
P03472
[C@@][Branch1][C][FH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][FH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][#Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
RdDfFfNdNaLqTaKfGaLaCdTfIfNqSdWwHfIfYdGaKwDqNlAqVvRaIvGlElDpSaDaVfLfVfTwRfElPkYeVwSaCdDdPlDvEaCiRkFiYkAtLkStQqGqTgTgIcRlGgKpHvSlNfGpTaIvHdDqRaSdQqYrRiAfLiIwSiWfPhLtSrShPgPhTgVpYpNgSiRhVgElCgItGaWrSaSkTeSkCyHqDrGnKpTwRmMwSiIwChIwShGdPdNqNqNwAiSkAiVfIiWaYtNnRsRhPtVdTdEiIgNiTaWdAqRrNgIpLwRhTwQaEsSyEyCfVdCdHhNrGqVwCtPwVtVk...
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
5W2W_3_k12
0
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174
P23687
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1H4K_1_k12
0
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s171
309448
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MILQIHSQNPHLLDLLNKNPHTDLGIYAKSLRNGQLIGNAVSAYQYDVVFQDTRYSYLPEESNQIDFQSYCSPLVILHICNEFFKELLQEKQTYWSQQIKWLERTRAEVDTYPCTIEVKNLYANSTWYSKGHFMMERYFKNIHITPIVGNNLSLRVEGKSVFEAMNLLSFIAVTTHITNTYGEYTYIDDHFAQKYARILTNIPQVPYFVFYLFIKRAIKSERQFAEIKPMFEAYFKEEGLDIDFQFTDTHGSRMDFIVKELGMEYPILDIGCGELKYYRRFMRRNYNYSHPYFATDTDKSVGDYAALLKERMEADNLYFF...
4XRU_1_k12
2
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s444
P43490
[CH2][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][N][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch1][NH0][Ring2][Ring1][Ring2][H][SH0][CH0][=CH0][Ring1][#Branch1][CH2][CH2][C@@H1][Branch2][Ring1][#Branch1][N@@+1][Branch1...
COc1ccc(CN2CNc3sc4c(c3C2=O)CC[C@@H]([NH2+]CC2=C(C)ONC2C)C4)c2ccccc12
MdEdRfLqLfDpEdLqTeLlElGsVvAlRvYsMcQpSdEpRlCqRqRaVeIeCeLeVeGeApGlIqScTvSvAvGqIqPdDdFpRvSpTdGpLlYqDvNvLvEvKvYvHvLdPpYdPsEqAlIqFqEaIvSvYsFcKqKvHvPvElPsFvFlAvLsAvKvEvLsYpPsGpQfFgKaPgTaIlClHlYlFlMqRvLvLcKvDvKvGnLhLyLqRaCyYeTyQcNdIaDdTcLnEnRvIlAsGpLdEdQpEnDrLyVdEnAqHqGaTyFqYqTkSkHfCfVpSdApSvCgRgHdEiYdPgLnSvWlMvKvEvKcIsFvSvEs...
MERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQSHMERLLDELTLEGVARYMQS...
5MAT_1_k12
1
-14.6
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s237
Q81E02
[CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][Branch1][CH1][NH0][Branch1][C][H][C@H1][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][OH0][Ring1][#Branch2][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branc...
Cc1sc(NC(=O)c2ccccc2C(=O)O)c(C2N[C@H](C3CC3)NO2)c1C
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DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7G0O_1_k12
1
-9
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3496
Q3Z3L4
[CH2][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CNCP(=O)(O)O
MdEdSwLdTwLfQaPfIfAqRfVfDaGdTeIaNaLfPqGfSaKpSlVlSqNlRlAlLvLvLlAqAqLqAfHaGaKkTeVkLeTaNsLrLhDqSfDlDqVnRvHlMlLvNvAvLsTvAvLlGpVwSdYwTdLaSdApDvRrTrRiCiEiItIhGhNpGfGhPqLtHeAdEeGpAqLaEeLrFeLrGaNqAhGlTsArMvRqPlLcAlAqArLnCqLaGdSfNyDwIyVwLyTyGyEdPpRlMqKqEvRfPfIdGqHqLlVvDqAqLqRvLvGqGfAwKdIkTdYaLpEdQdEhNrYgPdPgLiRtLtQgGhGgFrTqGaGe...
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIAT...
2AAY_2_k12
2
-5.7
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444205
P17562
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4JDG_1_k12
0
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753
Q8GQN9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EAT_2_k12
0
-2.7
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s165
Q9I6J2
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O=C(NC1=CNNS1)Nc1ccccc1
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3T4T_1_k12
1
-8.2
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168272860
Q13976
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7T4V_1_k12
1
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s443
P0C0Y9
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4N7K_7_k12
2
-5.1
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s683
Q6P988
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3NIX_1_k12
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439709
Q00749
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6PRG_2_k12
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174
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5PCE_1_k12
0
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3722214
P00374
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1WEJ_1_k12
1
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753
Q56H28
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPSRK
8PKV_4_k12
0
-3.2
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867
D1D8L6
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5VF5_3_k12
0
-3.1
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s22
P29476
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O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)NC1C=C([C@@H]2CCCN2)NN1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEHVHQDLKTFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
1GIJ_1_k12
1
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s821
P19549
[CH2][Branch2][Ring1][=N][CH2][CH2][CH2][CH2][NH0][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH0][Ring1][#Branch2][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][CH2][CH2][CH2][CH2][CH2][NH0][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][...
CC1=CC(N)=C2CC=CC=C2N1CCCCCCCCCCN1C(C)=CC(N)=C2CC=CC=C21
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3BR1_1_k12
1
-11.5
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s709
Q57764
[CH2][Branch2][Ring2][S][CH2][CH2][C@@][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH0][Ring2][Ring1][=Branch2][=OH0][NH0][Branc...
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)CCCCNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(-c2ccsc2)cc1)C(C)(C)C
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
4CPW_1_k12
1
-12.4
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17472
P07329
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OCCOCCOCCOCCOCCOCCO
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2AFH_6_k12
0
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558181
A0A0H2V871
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CC(C)OP(O)OC(C)C
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2GZS_1_k12
0
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753
Q6P9V9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N8R_1_k12
0
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s59
O58456
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLRVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2DV7_1_k12
1
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444205
Q96WM9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6CXO_2_k12
2
-5.3
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62551
P07711
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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7Z3T_4_k12
0
-4.6
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s683
P10253
[CH2][Branch2][Ring1][=N][CH2][NH0][Branch1][C][H][C@@H1][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][N][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][NH0][NH1][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][Ring...
NCCCCC1=CN(CCCCCCCCN[C@@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)NN1
AdPdSdPdLqYwSdVwEdFwSdEdEvPvFtGwViIwViHaRrQvLvDpGrRqVtLaLfNtTqTvVpAdPhLfFdFdAdDaQfFkLtQkLtSkTtSaLhPqSdQqYfIkTaGfLfAdEdHaLlSdPfLrMgLdSgTlSaWfTqRkIrTkLaWqNaRfDdLdAaPhTdPhGnAaNhLyYhGaStHePqFkYmLwAgLaEhDaGqGqSfAiHkGmVkFgLfLpNaSlNfAtMwDiVwVtLaQhPdSvPgAmLiSmWiRiSgTgGhGdIdLgDdVmYdImFgLrGgPrEfPlKqSsVnVlQlQvYlLcDvVpVlGhYfPfFaMq...
APSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFADQFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYGSHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFLGPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTRAHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVDPAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNPTALAWWEDMVAEFHDQVPFDGMWIDMNEPS...
8CB6_3_k12
2
-6
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6409
P9WIL5
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH2][OH0][H]
OCC(F)(F)F
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EYPAHWEADVVLRDGGTARVRPITVDDAERLVSFYEQVSDESKYYRFFAPYPRLSAKDVHRFTHHDFVDRVGLAATIGGEFIATVRYDRIGAGGTPATAPADEAEVAFLVQDAHQGRGVASALLEHIAAVARERGIRRFAAEVLPANNKMIKVFMDAGYTQKRSFEDGVVRLEFDL
4NXY_1_k12
0
-4.4
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8117
P00698
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PAWMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGL...
6WIC_1_k12
0
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284
Q5RB23
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GPLSLSVDAFKIPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKR
2IVT_1_k12
0
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612
P42403
[CH1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
CC(O)C(=O)O
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QRKKISLIGAGNIGGTLAHLIAQKELGDVVLFDIVEGMPQGKALDISHSSPIMGSNVKITGTNNYEDIKGSDVVIITAGIPRKPGKSDKEWSRDDLLSVNAKIMKDVAENIKKYCPNAFVIVVTNPLDVMVYVLHKYSGLPHNKVCGMAGVLDSSRFRYFLAEKLNVSPNDVQAMVIGGHGDTMVPLTRYCTVGGIPLTEFIKQGWITQEEIDEIVERTRNAGGEIVNLLKTGSAYFAPAASAIEMAESYLKDKKRILPCSAYLEGQYGVKDLFVGVPVIIGKNGVEKIIELELTEEEQEMFDKSVESVRELVETVKK
4PLY_2_k12
0
-4.1
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8200
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s743
P00327
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1HM9_1_k12
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s213
P20457
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5ZMW_1_k12
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s25
P00523
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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3RBD_1_k12
0
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21541975
P31947
[NH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][NH1][Ring1][#Branch1]
CN1C=CNN1
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6VXY_1_k12
0
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24139
P47205
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1RUZ_1_k12
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O60885
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4FKT_1_k12
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174
Q02287
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3RMI_1_k12
0
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753
P15207
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5T8J_2_k12
0
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447053
P04058
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5DLP_4_k12
0
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679
P02879
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYaDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7AMJ_2_k12
0
-2
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753
P00366
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdLdSqFlGqAvRlAlEpLdPpRlIaHqPpVlAsSnKlLlLsRvLvMcQvKvKlElTfNqLeCeLeSaAaDpVdSqLeAlRvEsLsLlQvLcAlDqAlLcGlPsSlIhCqMeLyKeTdHqVlDvIsLhNpDdFdTaLvDvVsMlKvEsLsIvTvLsAcKvCvHsEpFhLfIyFeEyDaRpKaFaAeDdIaGlNqTvVvKlKcQvYcEcGdGdIrFcKrIpAlSvWrAhDqLeVyNeAyHeVcVvPvGdSlGrVvVvKvGsLvQcEvVsGnLlPvLsHsRhGaCyLaLyIeAqEfMdSqSfTpGpStLpAsTdGdDvYnTs...
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
6ZX0_3_k12
0
-2.2
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753
O34660
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SIFKGSGVAIITPFTNTGVDFDKLSELIEWHIKSKTDAIIVCGTTGEATTMTETERKETIKFVIDKVNKRIPVIAGTGSNNTAASIAMSKWAESIGVDGLLVITPYYNKTTQKGLVKHFKAVSDAVSTPIIIYNVPGRTGLNITPGTLKELCEDKNIVAVKEASGNISQIAQIKALCGDKLDIYSGNDDQIIPILALGGIGVISVLANVIPEDVHNMCELYLNGKVNEALKIQLDSLALTNALFIETNPIPVKTAMNLMNMKVGDLRLPLCEMNENNLEILKKELKAYNLM
3IRD_2_k12
0
-3.3
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s478
P36889
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3G1U_2_k12
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6989207
P23687
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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1QFM_2_k12
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8172
P9WNX1
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OCCOCCOCCO
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5JJM_5_k12
0
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s520
O60885
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPPRKVLLRLYAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLSRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
2CKP_1_k12
1
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s643
P0A405
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COc1cc(C2=CNc3[nH]cc(C(=O)NC(C)C)c3N2)cc(OC)c1OC
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4I0R_1_k12
1
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8172
P47047
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5WIF_2_k12
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753
P16092
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5O4A_2_k12
0
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s93
Q9BPX1
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6ZR6_2_k12
1
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753
F5HGJ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KIATTVGEARLSGINYRHPDSALVSYPVAAAAPLGRLPAGNYRIAIVGGGAGGIAALYELGRLAATLPAGSGIDVQIYEADPDSFLHDRAIKVRGLKAGRVSAALVHNGDPASGDTIYEVGAMRFPEIAGLTWHYASAAFGDAAPIKVFPNPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLKVLGVVAGGLVGNPQGENVAMYPIANVDPAKIAAILNAATPPADALERIQTKYWPEFIAQYDGLTLGAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVELFGRFGFGTGGFKPLYNISLVEMMRLILWDYSNEY...
2YR6_1_k12
0
-3.6
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8117
Q12068
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NNNTTVFVSGASGFIAQHIIRQLLDQNYKVIGSVRSTEKGDNLKNAIFKSANFNYEIVKDIADLNAFDPVFEKHGKDIKVVLHTASPLNFTTTEYEKDLLIPAVNGTKGILESIKKYAAQTVERVVVTSSFASHTSTVDMCNTKGKITEDSWNQDTWENCQTDAVRAYFGSKKFAEEAAWEFLNKNKDTVKFKLATVDPVYVFGPQNHIEKVLNVSSEVINQLVHLKKDDPLPQVACGYIDVRDIAKAHILAFQKDELIGQRLLLHSGLFTVQTLLDAINEQFPELRGKIPAGEPGSNKPEDLLTPIDNTKTKKLLGFEF...
7YMU_2_k12
0
-3
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444205
683931
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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LLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
3AVE_2_k12
0
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4369270
P0DTC1
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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
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1LNM_1_k12
1
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s655
O91745
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CCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(O)O)[C@H]1O)[C@H](O)CCCCC
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4EI5_5_k12
1
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878
P24133
[SH0][Branch1][C][CH3][H]
CS
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AILLPVEGAQLSELRQIPAEGGPVLHMLRLDSPQFSQFGEIYFSEVLPRRVKAWKRHSLMTQLFAVPVGCIHVVLYDGREKSPTSGRLAQVTLGRPDNYRLLRIPPQVWYGFAATGDTPALVANCTDIPHRQGESERAPQDAPFIPFSWAGADLSGT
3EJK_3_k12
0
-0.9
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s563
P0DTC1
[CH0][Branch2][Branch1][Branch1][NH0][Branch2][Ring1][#C][C@@H1][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=...
CC(C)(C)NC(=O)[C@@H](C1=CNCC=C1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
SdGaFdRdKfMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDdTgAtNrPpKsThPfKaYeKeFwVdRaIdQdPaGlQaTkFwSkVwLqAqCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSsCfGhStVwGtFwNdIdDdYqDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7L0D_1_k12
1
-7.7
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978
A0R2E6
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N]
Nc1ccc(C(=O)O)cc1
TdLdVdPvDvLdTdApTvDvLlAvRvHdRcWcLcTpDpNfSeWaTaRdPdTdWdTdVlAvEvLlElAvAlKcAvGpRfTaIeSeVeVeLePeAdLaNaEqElEvTfVqGlGvVqVlElTlIaRvPvLcLdGpGtLnVhDpEaLyIeVyLeDySeGdShTpDdDcTnEqIvRsAnMvAvAsGpAhRhVyIhSyRlEcVrAlLaPvEvVdAdPdQdPdGaKrGlEsVsLvWlRsSvLlAsAvTdTdGgDqIkIyVkFfIdDySrDnLaIpDhPaDhPsMcFlVvPvKqLqVcGvPcLvLrLpSnEpGqVaHfLkVeKaGeFd...
TLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFGFSPRTSEVSLVDRPPMNTLRGKLAAAL
7PD5_2_k12
2
-5.6
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