moorhen 0.8.2 → 0.8.3

package/baby-gru/wasm/moorhen.data

@@ -11899,7 +11899,6 @@ _chem_comp.desc_level
 2VL 2VL 'N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide' NON-POLYMER 79 43 .
 2VM 2VM '(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylicacid' NON-POLYMER 53 32 .
 2VN 2VN '2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid' NON-POLYMER 80 35 .
-2VO 2VO 'Phytochromobilin, bound form' NON-POLYMER 81 43 .
 2VP 2VP '(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid' NON-POLYMER 46 23 .
 2VQ 2VQ 'N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide' NON-POLYMER 27 16 .
 2VR 2VR '(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid' NON-POLYMER 46 23 .
@@ -12347,7 +12346,6 @@ _chem_comp.desc_level
 39B 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDEC NON-POLYMER 41 21 .
 39C 39C (2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one NON-POLYMER 32 15 .
 39D 39D '4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide' NON-POLYMER 65 33 .
-39E 39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDEC NON-POLYMER 41 21 .
 39F 39F '(2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide' NON-POLYMER 68 35 .
 39G 39G 'N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide' NON-POLYMER 56 30 .
 39H 39H '2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide' NON-POLYMER 50 29 .
@@ -18415,7 +18413,6 @@ _chem_comp.desc_level
 8NG 8NG 'N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide' NON-POLYMER 51 32 .
 8NH 8NH '2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE' NON-POLYMER 33 21 .
 8NJ 8NJ '6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one' NON-POLYMER 40 24 .
-8NK 8NK '' NON-POLYMER 44 29 .
 8NL 8NL '(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate' NON-POLYMER 51 29 .
 8NM 8NM 'N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide' NON-POLYMER 48 29 .
 8NN 8NN (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan NON-POLYMER 44 29 .
@@ -19682,7 +19679,7 @@ _chem_comp.desc_level
 9TY 9TY 'cyclopropane-1,1-dicarboxylic acid' NON-POLYMER 13 9 .
 9TZ 9TZ '5-fluoranyl-2-methyl-benzoic acid' NON-POLYMER 17 11 .
 9U0 9U0 'N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine' peptide 47 21 .
-9U1 9U1 "N-(diaminomethylidene)urea"        NON-POLYMER        13        7        . 
+9U1 9U1 "N-(diaminomethylidene)urea" NON-POLYMER 13 7 .
 9U2 9U2 5-propan-2-yl-1,3-thiazole-4-carbaldehyde NON-POLYMER 19 10 .
 9U3 9U3 "N,N,N',N'-tetramethylethane-1,2-diamine" NON-POLYMER 24 8 .
 9U4 9U4 '3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide' NON-POLYMER 71 38 .
@@ -21473,7 +21470,6 @@ BDV BDV '1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazo
 BDW BDW '(4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one' NON-POLYMER 89 39 .
 BDX BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one NON-POLYMER 57 23 .
 BDY BDY 'N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine' NON-POLYMER 66 36 .
-BE BE 'Berillium atom' NON-POLYMER 1 1 .
 BE0 BE0 piperidine-1-sulfonamide NON-POLYMER 22 10 .
 BE1 BE1 'N-BROMOACETYL-AMINOETHYL PHOSPHATE' NON-POLYMER 19 12 .
 BE2 BE2 '2-AMINOBENZOIC ACID' NON-POLYMER 16 10 .
@@ -21607,7 +21603,6 @@ BHW BHW 'Coumermycin A1' NON-POLYMER 139 80 .
 BHX BHX '(2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid' NON-POLYMER 30 18 .
 BHY BHY "N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide" NON-POLYMER 56 28 .
 BHZ BHZ '2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid' NON-POLYMER 49 27 .
-BI BI 'Bismuth  atom' NON-POLYMER 1 1 .
 BI1 BI1 '3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE' NON-POLYMER 55 31 .
 BI2 BI2 '3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE' NON-POLYMER 59 33 .
 BI3 BI3 '3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE' NON-POLYMER 49 29 .
@@ -21645,7 +21640,6 @@ BIY BIY '(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid' NO
 BIZ BIZ BIZELESIN NON-POLYMER 94 56 .
 BJ1 BJ1 '(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate' NON-POLYMER 42 22 .
 BJ2 BJ2 '(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid' NON-POLYMER 56 30 .
-BJ3 BJ3 "~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide" NON-POLYMER 169 84 .
 BJ4 BJ4 8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one NON-POLYMER 34 20 .
 BJA BJA '(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide' NON-POLYMER 76 39 .
 BJB BJB '4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid' NON-POLYMER 42 28 .
@@ -21876,7 +21870,6 @@ BQC BQC '5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbo
 BQD BQD (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide NON-POLYMER 43 24 .
 BQE BQE '(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide' NON-POLYMER 64 34 .
 BQF BQF '4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid' NON-POLYMER 40 26 .
-BQG BQG . NON-POLYMER 167 86 .
 BQH BQH '(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide' NON-POLYMER 31 17 .
 BQJ BQJ '2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one' NON-POLYMER 95 46 .
 BQK BQK '(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide' NON-POLYMER 43 25 .
@@ -24542,7 +24535,7 @@ E0S E0S '2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,
 E0T E0T '5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid' NON-POLYMER 21 16 .
 E0U E0U '2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid' NON-POLYMER 42 26 .
 E0V E0V "4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine" NON-POLYMER 61 35 .
-E0Y E0Y '(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline' P-peptide 49 23 .
+E0Y E0Y '(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline' NON-POLYMER 49 23 .
 E0Z E0Z '2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide' NON-POLYMER 62 37 .
 E10 E10 '' NON-POLYMER 76 34 .
 E11 E11 'N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine' NON-POLYMER 73 35 .
@@ -24748,7 +24741,6 @@ E7Q E7Q '~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]
 E7R E7R 1,3-dimethyl-7-propyl-purine-2,6-dione NON-POLYMER 30 16 .
 E7S E7S (5,6-dimethyl-1H-benzimidazol-2-yl)methanol NON-POLYMER 25 13 .
 E7T E7T '5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one' NON-POLYMER 51 32 .
-E7U E7U "(1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol" NON-POLYMER 76 32 .
 E7V E7V '4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid' NON-POLYMER 52 34 .
 E7W E7W '(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid' NON-POLYMER 53 29 .
 E7X E7X '(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate' NON-POLYMER 54 29 .
@@ -25328,7 +25320,6 @@ EQW EQW '5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine' NON-POLYMER 26 14 .
 EQX EQX '4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid' NON-POLYMER 36 23 .
 EQY EQY 'methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate' NON-POLYMER 38 27 .
 EQZ EQZ '6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one' NON-POLYMER 51 28 .
-ER ER 'Erbium  atom' NON-POLYMER 1 1 .
 ER0 ER0 '[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate' NON-POLYMER 83 31 .
 ER3 ER3 'ERBIUM (III) ION' NON-POLYMER 1 1 .
 ER4 ER4 '(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol' NON-POLYMER 60 30 .
@@ -25725,7 +25716,6 @@ F3H F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimi
 F3J F3J '11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one' NON-POLYMER 87 45 .
 F3M F3M 'methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-pentonate' NON-POLYMER 23 13 .
 F3N F3N "3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)" NON-POLYMER 57 34 .
-F3O F3O "3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)" NON-POLYMER 56 34 .
 F3P F3P '(1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE' NON-POLYMER 40 20 .
 F3Q F3Q '~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide' NON-POLYMER 95 53 .
 F3S F3S 'FE3-S4 CLUSTER' NON-POLYMER 7 7 .
@@ -28317,7 +28307,6 @@ HEF HEF '1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE' NON-POLYMER 37 21 .
 HEG HEG 'PROTOPORPHYRIN IX CONTAINING MG' NON-POLYMER 73 43 .
 HEH HEH HEDAMYCIN NON-POLYMER 106 54 .
 HEJ HEJ '9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine' NON-POLYMER 43 31 .
-HEK HEK '3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid' NON-POLYMER 75 45 .
 HEL HEL '(2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE' NON-POLYMER 54 29 .
 HEM HEM 'PROTOPORPHYRIN IX CONTAINING FE' NON-POLYMER 73 43 .
 HEN HEN '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID' NON-POLYMER 40 27 .
@@ -31104,7 +31093,7 @@ KOT KOT 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole pyranose 39 22 .
 KOU KOU '(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine' NON-POLYMER 34 22 .
 KOV KOV '(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid' NON-POLYMER 44 29 .
 KOW KOW '(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol' NON-POLYMER 60 34 .
-KOX KOX "4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one"        NON-POLYMER        25        16        . 
+KOX KOX "4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one" NON-POLYMER 25 16 .
 KOY KOY "5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine" NON-POLYMER 62 38 .
 KOZ KOZ '(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol' NON-POLYMER 49 32 .
 KP1 KP1 2,4-dimethylpentane-2,4-diol NON-POLYMER 25 9 .
@@ -31332,14 +31321,14 @@ KYD KYD '3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID' NON-POLYMER 17 10 .
 KYE KYE '(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid' NON-POLYMER 70 35 .
 KYG KYG '(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]' NON-POLYMER 45 29 .
 KYH KYH '1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine' NON-POLYMER 64 31 .
-KYI KYI "5-(2-phenylphenyl)-1H-pyrimidine-2,4-dione"        NON-POLYMER        32        20        . 
+KYI KYI "5-(2-phenylphenyl)-1H-pyrimidine-2,4-dione" NON-POLYMER 32 20 .
 KYJ KYJ '(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide' NON-POLYMER 54 34 .
 KYK KYK N6-benzyl-(alpha,beta)-methylene-ADP NON-POLYMER 54 34 .
 KYM KYM '(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide' NON-POLYMER 55 34 .
 KYN KYN (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoicacid peptide 28 15 .
 KYP KYP '3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide' NON-POLYMER 57 34 .
 KYQ KYQ (E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine peptide 31 16 .
-KYR KYR "4-(4-methylphenyl)-1~{H}-quinazolin-2-one"        NON-POLYMER        30        18        .
+KYR KYR "4-(4-methylphenyl)-1~{H}-quinazolin-2-one" NON-POLYMER 30 18 .
 KYS KYS 'N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}' NON-POLYMER 68 37 .
 KYT KYT (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMI NON-POLYMER 73 34 .
 KYV KYV '2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide' NON-POLYMER 62 37 .
@@ -31949,7 +31938,6 @@ LL3 LL3 '2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}et
 LL4 LL4 '4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one' NON-POLYMER 46 23 .
 LL5 LL5 '(2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one' NON-POLYMER 46 23 .
 LL7 LL7 '(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide' NON-POLYMER 69 36 .
-LL8 LL8 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione NON-POLYMER 32 18 .
 LL9 LL9 '2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonicacid' NON-POLYMER 31 17 .
 LLB LLB '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone' NON-POLYMER 64 35 .
 LLC LLC '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone' NON-POLYMER 58 33 .
@@ -32523,7 +32511,6 @@ M5V M5V '4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(py
 M5W M5W '5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide' NON-POLYMER 41 21 .
 M5Y M5Y 1-(2,4-difluorophenyl)methanamine NON-POLYMER 17 10 .
 M5Z M5Z '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside' NON-POLYMER 107 51 .
-M60 M60 '(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid' NON-POLYMER 87 48 .
 M61 M61 '' NON-POLYMER 72 40 .
 M62 M62 '7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine' NON-POLYMER 34 20 .
 M64 M64 '(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid' NON-POLYMER 33 15 .
@@ -34450,7 +34437,7 @@ O14 O14 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide NON-POLYMER
 O15 O15 '(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid' NON-POLYMER 32 18 .
 O16 O16 '3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM' NON-POLYMER 50 34 .
 O17 O17 '(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide' NON-POLYMER 75 40 .
-O18 O18 '[(2~{S})-2-azanyl-3-oxidanylidene-propyl] (~{Z})-hexadec-9-enoate' NON-POLYMER 58 23 .
+O18 O18 '[(2~{S})-2-azanyl-3-oxidanylidene-propyl] (~{Z})-hexadec-9-enoate' peptide 58 23 .
 O19 O19 '(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide' NON-POLYMER 61 33 .
 O1A O1A 'N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide' NON-POLYMER 36 17 .
 O1B O1B '(2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate' NON-POLYMER 33 18 .
@@ -34963,7 +34950,6 @@ ON3 ON3 '1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-meth
 ON4 ON4 '1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate' NON-POLYMER 101 53 .
 ON5 ON5 '(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid' NON-POLYMER 57 25 .
 ON7 ON7 '{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid' NON-POLYMER 72 38 .
-ON8 ON8 '1-[(3~{S})-3-azanyl-4-oxidanylidene-butoxy]guanidine' NON-POLYMER 23 11 .
 ON9 ON9 '3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid' NON-POLYMER 77 41 .
 ONA ONA '' NON-POLYMER 60 41 .
 ONB ONB '5H-dibenzo[b,f]azepine' NON-POLYMER 26 15 .
@@ -36158,7 +36144,6 @@ PS9 PS9 octathiocane NON-POLYMER 8 8 .
 PSA PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC NON-POLYMER 29 15 .
 PSB PSB '3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE' NON-POLYMER 57 36 .
 PSC PSC '(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE' NON-POLYMER 132 52 .
-PSD PSD "5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE" NON-POLYMER 51 30 .
 PSE PSE O-PHOSPHOETHANOLAMINE NON-POLYMER 18 10 .
 PSF PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE NON-POLYMER 63 30 .
 PSG PSG 'PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE' pyranose 36 21 .
@@ -36549,9 +36534,9 @@ Q6Y Q6Y '~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]
 Q6Z Q6Z (1R,2R,3S)-3-methylcyclohexane-1,2-diol NON-POLYMER 23 9 .
 Q71 Q71 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione NON-POLYMER 19 14 .
 Q74 Q74 '2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)aceticacid' NON-POLYMER 35 26 .
-Q75 Q75 '2-Amino-3-(thiazol-5-yl)propanoic acid' NON-POLYMER 18 10 .
+Q75 Q75 '2-Amino-3-(thiazol-5-yl)propanoic acid' peptide 18 10 .
 Q77 Q77 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione NON-POLYMER 25 15 .
-Q78 Q78 L-3-thienylalanine NON-POLYMER 20 11 .
+Q78 Q78 L-3-thienylalanine peptide 20 11 .
 Q7A Q7A 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione NON-POLYMER 19 14 .
 Q7B Q7B '(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid' NON-POLYMER 37 20 .
 Q7G Q7G '2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside' NON-POLYMER 173 81 .
@@ -36778,7 +36763,6 @@ QH8 QH8 '1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyc
 QHA QHA '(3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate' NON-POLYMER 88 47 .
 QHB QHB '7-methoxy-1~{H}-benzotriazole' NON-POLYMER 18 11 .
 QHC QHC 'N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide' NON-POLYMER 41 23 .
-QHD QHD '(2~{R})-2-[(2~{R})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid' NON-POLYMER 102 65 .
 QHE QHE '3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole' NON-POLYMER 27 16 .
 QHF QHF 'N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide' NON-POLYMER 69 35 .
 QHG QHG '(E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOICACID' NON-POLYMER 50 26 .
@@ -37202,7 +37186,7 @@ R0B R0B '(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-
 R0D R0D "(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone" NON-POLYMER 46 27 .
 R0E R0E ProM-17 NON-POLYMER 40 19 .
 R0G R0G '4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile' NON-POLYMER 48 25 .
-R0I R0I '"1-[1,3-dimethyl-4-(1~{H}-1,2,3-tria' NON-POLYMER        58  32 .
+R0I R0I '"1-[1,3-dimethyl-4-(1~{H}-1,2,3-tria' NON-POLYMER 58 32 .
 R0J R0J '3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one' NON-POLYMER 49 31 .
 R0M R0M '(2E,4E)-hepta-2,4-dienoic acid' NON-POLYMER 18 9 .
 R0N R0N Roniciclib NON-POLYMER 52 29 .
@@ -37614,11 +37598,9 @@ RGV RGV "(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohe
 RGW RGW '~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide' NON-POLYMER 74 38 .
 RGY RGY "(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol" NON-POLYMER 34 17 .
 RGZ RGZ (R)-ROSIGLITAZONE NON-POLYMER 44 25 .
-RH RH Rhodium NON-POLYMER 1 1 .
 RH0 RH0 '3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentonic acid' NON-POLYMER 33 17 .
 RH1 RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE NON-POLYMER 31 17 .
 RH2 RH2 'N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide' NON-POLYMER 46 22 .
-RH3 RH3 'RHODIUM(III) ION' NON-POLYMER 1 1 .
 RH4 RH4 'methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate' NON-POLYMER 30 17 .
 RH5 RH5 '4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide' NON-POLYMER 48 28 .
 RH7 RH7 "methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate" NON-POLYMER 34 19 .
@@ -37926,7 +37908,6 @@ RTP RTP 'RIBAVIRIN TRIPHOSPHATE' NON-POLYMER 40 29 .
 RTQ RTQ '(2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone' NON-POLYMER 91 46 .
 RTR RTR '4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE' NON-POLYMER 49 30 .
 RTT RTT "(2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone" NON-POLYMER 95 48 .
-RTV RTV 2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol NON-POLYMER 29 14 .
 RTW RTW '2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione' NON-POLYMER 46 25 .
 RTX RTX 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine NON-POLYMER 49 24 .
 RTY RTY '4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid' NON-POLYMER 39 20 .
@@ -38235,7 +38216,7 @@ S5J S5J '2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile' NON-POLYMER 34 17 .
 S5K S5K '[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid' NON-POLYMER 44 24 .
 S5M S5M '4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide' NON-POLYMER 53 29 .
 S5P S5P "6-sulfanyluridine-5'-phosphate" NON-POLYMER 33 22 .
-S5Q S5Q 'FeFe cofactor                       ' NON-POLYMER        18  18 .
+S5Q S5Q 'FeFe cofactor                       ' NON-POLYMER 18 18 .
 S5S S5S 2-sulfanyl-2lambda~4~-tetrasulfane NON-POLYMER 9 5 .
 S5W S5W 'Macrocyclic SAFit analogue 55' NON-POLYMER 102 51 .
 S5Y S5Y 2-(2-ethoxyethoxy)ethanethiol NON-POLYMER 23 9 .
@@ -38771,7 +38752,6 @@ SO5 SO5 '(2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopuri
 SO7 SO7 '(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide' NON-POLYMER 38 20 .
 SO8 SO8 "2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE" NON-POLYMER 53 27 .
 SOA SOA 'ISATOIC ANHYDRIDE' NON-POLYMER 18 9 .
-SOC SOC DIOXYSELENOCYSTEINE peptide 16 9 .
 SOD SOD '' NON-POLYMER 74 36 .
 SOE SOE alpha-L-sorbopyranose NON-POLYMER 24 12 .
 SOF SOF '2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone' NON-POLYMER 63 30 .
@@ -39119,7 +39099,6 @@ T0H T0H (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a
 T0I T0I '(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid' NON-POLYMER 32 19 .
 T0J T0J N~1~-phenylpiperidine-1,4-dicarboxamide NON-POLYMER 35 18 .
 T0N T0N '~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidous acid' NON-POLYMER 53 27 .
-T0Q T0Q '~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidous acid' NON-POLYMER 53 27 .
 T0R T0R Toremifene NON-POLYMER 57 29 .
 T0S T0S 'N-[(4-sulfamoylphenyl)methyl]acetamide' NON-POLYMER 27 15 .
 T0T T0T '(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol' DNA 47 27 .
@@ -39366,7 +39345,6 @@ T9V T9V N-(4-methoxyphenyl)acetamide NON-POLYMER 23 12 .
 T9W T9W '2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate' NON-POLYMER 28 18 .
 T9Y T9Y 'ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate' NON-POLYMER 21 14 .
 T9Z T9Z 2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol NON-POLYMER 36 18 .
-TA TA 'Tantalum  atom' NON-POLYMER 1 1 .
 TA1 TA1 TAXOL NON-POLYMER 113 62 .
 TA2 TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL NON-POLYMER 25 12 .
 TA3 TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BE NON-POLYMER 35 20 .
@@ -43174,7 +43152,7 @@ YPH YPH '1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyr
 YPM YPM '(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide' NON-POLYMER 69 32 .
 YPN YPN '2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL' NON-POLYMER 19 11 .
 YPP YPP 'Hydrolyzed piperacillin' NON-POLYMER 64 37 .
-YPR YPR '(4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline' NON-POLYMER 46 27 .
+YPR YPR '(4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline' P-peptide 46 27 .
 YPS YPS '(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide' NON-POLYMER 69 30 .
 YPT YPT cis-diamino(diiodo)platinum NON-POLYMER 9 5 .
 YPW YPW '2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide' NON-POLYMER 49 29 .
@@ -43295,7 +43273,6 @@ YYH YYH 7-deoxy-L-glycero-alpha-D-manno-heptopyranose NON-POLYMER 27 13 .
 YYJ YYJ 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose NON-POLYMER 38 28 .
 YYK YYK beta-D-quinovopyranose NON-POLYMER 23 11 .
 YYM YYM alpha-D-ribopyranose NON-POLYMER 20 10 .
-YYQ YYQ 2-acetamido-2-deoxy-alpha-L-galactopyranose NON-POLYMER 30 15 .
 YYY YYY 'DEOXYCYTIDINE DIPHOSPHATE' NON-POLYMER 36 24 .
 YYZ YYZ '(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid' NON-POLYMER 19 14 .
 YZ0 YZ0 'methyl beta-D-mannopyranoside' NON-POLYMER 27 13 .
@@ -43836,6 +43813,16 @@ QBZ QBZ '(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})
 VCP VCP '(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine' NON-POLYMER 48 31 .
 0HJ 0HJ '6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside' NON-POLYMER 193 75 .
 J40 J40 '[(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate' NON-POLYMER 122 57 .
+0BE 0BE 'BERYLLIUM' NON-POLYMER 1 1 .
+4TI 4TI 'TITANIUM ION' NON-POLYMER 1 1 .
+AM AM 'AMERICIUM ION' NON-POLYMER 1 1 .
+BS3 BS3 'Bismuth(III) ION' NON-POLYMER 1 1 .
+CF CF 'CALIFORNIUM ION' NON-POLYMER 1 1 .
+RHF RHF 'RHODIUM(II) ION' NON-POLYMER 1 1 .
+TA0 TA0 'Tantalum' NON-POLYMER 1 1 .
+ZCM ZCM 'CURIUM ION' NON-POLYMER 1 1 .
+AX AX 'unknown anomalous scatterer' NON-POLYMER 1 1 .
+RX RX 'unknown real scatterer' NON-POLYMER 1 1 .
 
 data_deriv_list
 loop_
@@ -44788,7 +44775,7 @@ _chem_link_bond.atom_id_2
 _chem_link_bond.type
 _chem_link_bond.value_dist
 _chem_link_bond.value_dist_esd
-DG9-SER 1 P2A 2 OG SINGLE 1.606 0.0100
+DG9-SER 1 P2A 2 OG SINGLE 1.607 0.0108
 
 loop_
 _chem_link_angle.link_id
@@ -44802,8 +44789,8 @@ _chem_link_angle.value_angle
 _chem_link_angle.value_angle_esd
 DG9-SER 1 O3 1 P2A 2 OG 107.777 3.00
 DG9-SER 1 O4A 1 P2A 2 OG 107.777 3.00
-DG9-SER 1 O6A 1 P2A 2 OG 102.789 2.10
-DG9-SER 2 CB 2 OG 1 P2A 119.251 1.51
+DG9-SER 1 O6A 1 P2A 2 OG 103.482 3.00
+DG9-SER 2 CB 2 OG 1 P2A 119.008 2.40
 
 loop_
 _chem_link_tor.link_id
@@ -44820,6 +44807,7 @@ _chem_link_tor.value_angle
 _chem_link_tor.value_angle_esd
 _chem_link_tor.period
 DG9-SER sp3_sp3_1 2 CB 2 OG 1 P2A 1 O3 180.000 10.0 3
+DG9-SER sp3_sp3_2 2 CA 2 CB 2 OG 1 P2A 180.000 10.0 3
 
 loop_
 _chem_link_chir.link_id
@@ -44832,7 +44820,7 @@ _chem_link_chir.atom_id_2
 _chem_link_chir.atom_3_comp_id
 _chem_link_chir.atom_id_3
 _chem_link_chir.volume_sign
-DG9-SER 1 P2A 2 OG 1 O6A 1 O3 both
+DG9-SER 1 P2A 1 O6A 1 O3 2 OG both
 
 data_link_DNA-SER
 loop_
@@ -50349,7 +50337,7 @@ _chem_mod_atom.new_atom_id
 _chem_mod_atom.new_type_symbol
 _chem_mod_atom.new_type_energy
 _chem_mod_atom.new_charge
-DG9m1 delete O5A . O OP -1
+DG9m1 delete O4 . O OP -1
 
 loop_
 _chem_mod_bond.mod_id
@@ -50361,10 +50349,9 @@ _chem_mod_bond.new_value_dist
 _chem_mod_bond.new_value_dist_esd
 _chem_mod_bond.new_value_dist_nucleus
 _chem_mod_bond.new_value_dist_nucleus_esd
-DG9m1 delete P2A O5A single . . . .
-DG9m1 change O3 P2A single 1.504 0.0115 1.504 0.0115
-DG9m1 change P2A O4A double 1.504 0.0115 1.504 0.0115
-DG9m1 change P2A O6A single 1.606 0.0100 1.606 0.0100
+DG9m1 delete P2A O4 single . . . .
+DG9m1 change O3 P2A single 1.485 0.0108 1.485 0.0108
+DG9m1 change P2A O4A double 1.485 0.0108 1.485 0.0108
 
 loop_
 _chem_mod_angle.mod_id
@@ -50374,12 +50361,11 @@ _chem_mod_angle.atom_id_2
 _chem_mod_angle.atom_id_3
 _chem_mod_angle.new_value_angle
 _chem_mod_angle.new_value_angle_esd
-DG9m1 delete O3 P2A O5A . .
-DG9m1 delete O5A P2A O4A . .
-DG9m1 delete O5A P2A O6A . .
-DG9m1 change O3 P2A O4A 119.782 1.83
-DG9m1 change O3 P2A O6A 107.777 3.00
-DG9m1 change O4A P2A O6A 107.777 3.00
+DG9m1 delete O3 P2A O4 . .
+DG9m1 delete O4A P2A O4 . .
+DG9m1 delete O6A P2A O4 . .
+DG9m1 change O3 P2A O4A 119.403 3.00
+DG9m1 change P2A O6A CCP 119.008 2.40
 
 loop_
 _chem_mod_chir.mod_id
@@ -50389,7 +50375,7 @@ _chem_mod_chir.atom_id_1
 _chem_mod_chir.atom_id_2
 _chem_mod_chir.atom_id_3
 _chem_mod_chir.new_volume_sign
-DG9m1 delete P2A O6A O3 O5A .
+DG9m1 delete P2A O6A O3 O4 .
 
 data_mod_SERm1
 loop_
@@ -50414,7 +50400,8 @@ _chem_mod_bond.new_value_dist_esd
 _chem_mod_bond.new_value_dist_nucleus
 _chem_mod_bond.new_value_dist_nucleus_esd
 SERm1 delete OG HG single . . . .
-SERm1 change CB OG single 1.447 0.0162 1.447 0.0162
+SERm1 change CA CB single 1.516 0.0100 1.516 0.0100
+SERm1 change CB OG single 1.438 0.0200 1.438 0.0200
 
 loop_
 _chem_mod_angle.mod_id
@@ -50425,6 +50412,7 @@ _chem_mod_angle.atom_id_3
 _chem_mod_angle.new_value_angle
 _chem_mod_angle.new_value_angle_esd
 SERm1 delete CB OG HG . .
+SERm1 change CA CB OG 108.381 1.50
 
 loop_
 _chem_mod_tor.mod_id
@@ -50433,9 +50421,12 @@ _chem_mod_tor.atom_id_1
 _chem_mod_tor.atom_id_2
 _chem_mod_tor.atom_id_3
 _chem_mod_tor.atom_id_4
+_chem_mod_tor.id
 _chem_mod_tor.new_value_angle
 _chem_mod_tor.new_value_angle_esd
-SERm1 delete CA CB OG HG . .
+_chem_mod_tor.new_period
+SERm1 delete CA CB OG HG . . . 3
+SERm1 change OG CB CA N sp3_sp3_199 180.000 10.0 3
 
 data_mod_CYS-SS
 loop_
@@ -52172,7 +52163,8 @@ _chem_mod_atom.new_type_symbol
 _chem_mod_atom.new_type_energy
 _chem_mod_atom.new_charge
 DEL-HNP delete H . H H 0
-DEL-HNP change N . N NT 0
+DEL-HNP delete H2 . H H 0
+DEL-HNP change N . N NH0 0
 
 loop_
 _chem_mod_bond.mod_id
@@ -52185,8 +52177,9 @@ _chem_mod_bond.new_value_dist_esd
 _chem_mod_bond.new_value_dist_nucleus
 _chem_mod_bond.new_value_dist_nucleus_esd
 DEL-HNP delete N H single . . . .
-DEL-HNP change CA N single 1.464 0.010 1.464 0.010
-DEL-HNP change N CD single 1.473 0.011 1.473 0.011
+DEL-HNP delete N H2 single . . . .
+DEL-HNP change N CA single 1.459 0.0100 1.459 0.0100
+DEL-HNP change N CD single 1.472 0.0100 1.472 0.0100
 
 loop_
 _chem_mod_angle.mod_id
@@ -52197,8 +52190,13 @@ _chem_mod_angle.atom_id_3
 _chem_mod_angle.new_value_angle
 _chem_mod_angle.new_value_angle_esd
 DEL-HNP delete CA N H . .
+DEL-HNP delete CA N H2 . .
 DEL-HNP delete CD N H . .
-DEL-HNP change CA N CD 112.409 1.50
+DEL-HNP delete CD N H2 . .
+DEL-HNP delete H N H2 . .
+DEL-HNP change CA N CD 112.597 1.50
+DEL-HNP change N CA C 113.251 1.50
+DEL-HNP change N CD CG 102.887 1.50
 
 data_mod_SUImod1
 loop_
@@ -57393,34 +57391,36 @@ _chem_comp.group
 _chem_comp.number_atoms_all
 _chem_comp.number_atoms_nh
 _chem_comp.desc_level
-PRO PRO PROLINE P-peptide 16 8 .
+PRO PRO PROLINE P-peptide 17 8 .
 
 data_comp_PRO
 loop_
 _chem_comp_atom.comp_id
 _chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
 _chem_comp_atom.type_symbol
 _chem_comp_atom.type_energy
 _chem_comp_atom.charge
 _chem_comp_atom.x
 _chem_comp_atom.y
 _chem_comp_atom.z
-PRO N N NR15 0 39.037 37.549 83.040
-PRO CA C CH1 0 38.574 38.605 82.148
-PRO C C C 0 37.249 39.192 82.624
-PRO O O O 0 36.298 38.401 82.791
-PRO CB C CH2 0 38.459 37.920 80.773
-PRO CG C CH2 0 38.237 36.468 81.113
-PRO CD C CH2 0 39.066 36.257 82.367
-PRO OXT O OC -1 37.210 40.425 82.814
-PRO H H H 0 39.264 37.676 83.860
-PRO HA H H 0 39.261 39.316 82.107
-PRO HB3 H H 0 39.287 38.037 80.252
-PRO HB2 H H 0 37.701 38.283 80.256
-PRO HG3 H H 0 38.544 35.886 80.387
-PRO HG2 H H 0 37.289 36.288 81.286
-PRO HD3 H H 0 38.673 35.556 82.933
-PRO HD2 H H 0 39.987 36.001 82.137
+PRO N   N   N NT2 1  39.160 37.649 83.026
+PRO CA  CA  C CH1 0  38.550 38.680 82.125
+PRO C   C   C C   0  37.155 39.077 82.602
+PRO O   O   O O   0  36.450 38.196 83.146
+PRO CB  CB  C CH2 0  38.553 38.007 80.756
+PRO CG  CG  C CH2 0  38.265 36.558 81.098
+PRO CD  CD  C CH2 0  38.934 36.298 82.416
+PRO OXT OXT O OC  -1 36.821 40.268 82.409
+PRO H   H   H H   0  40.054 37.806 83.097
+PRO H2  H2  H H   0  38.800 37.681 83.862
+PRO HA  HA  H H   0  39.125 39.473 82.102
+PRO HB3 HB3 H H   0  39.422 38.100 80.320
+PRO HB2 HB2 H H   0  37.858 38.378 80.178
+PRO HG3 HG3 H H   0  38.625 35.964 80.410
+PRO HG2 HG2 H H   0  37.302 36.406 81.169
+PRO HD3 HD3 H H   0  38.363 35.755 82.994
+PRO HD2 HD2 H H   0  39.785 35.835 82.289
 
 loop_
 _chem_comp_tree.comp_id
@@ -57428,38 +57428,40 @@ _chem_comp_tree.atom_id
 _chem_comp_tree.atom_back
 _chem_comp_tree.atom_forward
 _chem_comp_tree.connect_type
-PRO N n/a CA START
-PRO CA N C .
-PRO HA CA . .
-PRO CB CA CG .
-PRO HB3 CB . .
-PRO HB2 CB . .
-PRO CG CB CD .
-PRO HG3 CG . .
-PRO HG2 CG . .
-PRO CD CG HD2 .
-PRO HD3 CD . .
-PRO HD2 CD . .
-PRO C CA . END
-PRO O C . .
-PRO OXT C . .
-PRO H N . .
-PRO CD N . ADD
+PRO N   n/a CA  START
+PRO CA  N   C   .
+PRO HA  CA  .   .
+PRO CB  CA  CG  .
+PRO HB3 CB  .   .
+PRO HB2 CB  .   .
+PRO CG  CB  CD  .
+PRO HG3 CG  .   .
+PRO HG2 CG  .   .
+PRO CD  CG  HD2 .
+PRO HD3 CD  .   .
+PRO HD2 CD  .   .
+PRO C   CA  .   END
+PRO O   C   .   .
+PRO OXT C   .   .
+PRO H   N   .   .
+PRO H2  N   .   .
+PRO CD  N   .   ADD
 
 loop_
 _chem_comp_acedrg.comp_id
 _chem_comp_acedrg.atom_id
 _chem_comp_acedrg.atom_type
-PRO N N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>}
-PRO CA C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){4|H<1>}
-PRO C C(C[5]C[5]N[5]H)(O)2
-PRO O O(CC[5]O)
-PRO CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>}
-PRO CG C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>}
-PRO CD C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>}
+PRO N   N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}
+PRO CA  C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}
+PRO C   C(C[5]C[5]N[5]H)(O)2
+PRO O   O(CC[5]O)
+PRO CB  C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}
+PRO CG  C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,3|H<1>}
+PRO CD  C[5](C[5]C[5]HH)(N[5]C[5]HH)(H)2{1|C<3>,3|H<1>}
 PRO OXT O(CC[5]O)
-PRO H H(N[5]C[5]2)
-PRO HA H(C[5]C[5]N[5]C)
+PRO H   H(N[5]C[5]2H)
+PRO H2  H(N[5]C[5]2H)
+PRO HA  H(C[5]C[5]N[5]C)
 PRO HB3 H(C[5]C[5]2H)
 PRO HB2 H(C[5]C[5]2H)
 PRO HG3 H(C[5]C[5]2H)
@@ -57471,28 +57473,29 @@ loop_
 _chem_comp_bond.comp_id
 _chem_comp_bond.atom_id_1
 _chem_comp_bond.atom_id_2
-_chem_comp_bond.type
-_chem_comp_bond.aromatic
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
 _chem_comp_bond.value_dist_nucleus
 _chem_comp_bond.value_dist_nucleus_esd
 _chem_comp_bond.value_dist
 _chem_comp_bond.value_dist_esd
-PRO N CA SINGLE n 1.457 0.0100 1.457 0.0100
-PRO N CD SINGLE n 1.458 0.0200 1.458 0.0200
-PRO CA C SINGLE n 1.524 0.0159 1.524 0.0159
-PRO CA CB SINGLE n 1.534 0.0192 1.534 0.0192
-PRO C O DOUBLE n 1.248 0.0171 1.248 0.0171
-PRO C OXT SINGLE n 1.248 0.0171 1.248 0.0171
-PRO CB CG SINGLE n 1.509 0.0200 1.509 0.0200
-PRO CG CD SINGLE n 1.521 0.0187 1.521 0.0187
-PRO N H SINGLE n 1.018 0.0520 0.860 0.0100
-PRO CA HA SINGLE n 1.092 0.0100 0.990 0.0200
-PRO CB HB3 SINGLE n 1.092 0.0100 0.986 0.0200
-PRO CB HB2 SINGLE n 1.092 0.0100 0.986 0.0200
-PRO CG HG3 SINGLE n 1.092 0.0100 0.980 0.0127
-PRO CG HG2 SINGLE n 1.092 0.0100 0.980 0.0127
-PRO CD HD3 SINGLE n 1.092 0.0100 0.983 0.0176
-PRO CD HD2 SINGLE n 1.092 0.0100 0.983 0.0176
+PRO N  CA  SINGLE n 1.496 0.0142 1.496 0.0142
+PRO N  CD  SINGLE n 1.499 0.0135 1.499 0.0135
+PRO CA C   SINGLE n 1.525 0.0103 1.525 0.0103
+PRO CA CB  SINGLE n 1.526 0.0157 1.526 0.0157
+PRO C  O   DOUBLE n 1.252 0.0117 1.252 0.0117
+PRO C  OXT SINGLE n 1.252 0.0117 1.252 0.0117
+PRO CB CG  SINGLE n 1.516 0.0179 1.516 0.0179
+PRO CG CD  SINGLE n 1.497 0.0200 1.497 0.0200
+PRO N  H   SINGLE n 1.018 0.0520 0.910 0.0200
+PRO N  H2  SINGLE n 1.018 0.0520 0.910 0.0200
+PRO CA HA  SINGLE n 1.092 0.0100 0.980 0.0200
+PRO CB HB3 SINGLE n 1.092 0.0100 0.977 0.0145
+PRO CB HB2 SINGLE n 1.092 0.0100 0.977 0.0145
+PRO CG HG3 SINGLE n 1.092 0.0100 0.978 0.0181
+PRO CG HG2 SINGLE n 1.092 0.0100 0.978 0.0181
+PRO CD HD3 SINGLE n 1.092 0.0100 0.977 0.0199
+PRO CD HD2 SINGLE n 1.092 0.0100 0.977 0.0199
 
 loop_
 _chem_comp_angle.comp_id
@@ -57501,36 +57504,39 @@ _chem_comp_angle.atom_id_2
 _chem_comp_angle.atom_id_3
 _chem_comp_angle.value_angle
 _chem_comp_angle.value_angle_esd
-PRO CA N CD 110.881 3.00
-PRO CA N H 124.203 1.50
-PRO CD N H 124.916 3.00
-PRO N CA C 111.610 3.00
-PRO N CA CB 102.532 3.00
-PRO N CA HA 109.054 1.85
-PRO C CA CB 112.350 1.50
-PRO C CA HA 109.862 1.50
-PRO CB CA HA 109.576 1.50
-PRO CA C O 117.170 3.00
-PRO CA C OXT 117.170 3.00
-PRO O C OXT 125.661 1.52
-PRO CA CB CG 103.478 1.50
-PRO CA CB HB3 110.876 1.50
-PRO CA CB HB2 110.876 1.50
-PRO CG CB HB3 110.891 1.59
-PRO CG CB HB2 110.891 1.59
+PRO CA  N  CD  107.978 1.50
+PRO CA  N  H   109.889 3.00
+PRO CA  N  H2  109.889 3.00
+PRO CD  N  H   110.257 3.00
+PRO CD  N  H2  110.257 3.00
+PRO H   N  H2  108.772 3.00
+PRO N   CA C   110.397 1.50
+PRO N   CA CB  103.994 1.50
+PRO N   CA HA  109.579 1.50
+PRO C   CA CB  113.159 3.00
+PRO C   CA HA  109.687 1.50
+PRO CB  CA HA  109.910 1.89
+PRO CA  C  O   116.979 3.00
+PRO CA  C  OXT 116.979 3.00
+PRO O   C  OXT 126.043 1.52
+PRO CA  CB CG  101.701 3.00
+PRO CA  CB HB3 110.865 1.50
+PRO CA  CB HB2 110.865 1.50
+PRO CG  CB HB3 110.891 1.59
+PRO CG  CB HB2 110.891 1.59
 PRO HB3 CB HB2 108.880 2.25
-PRO CB CG CD 104.486 3.00
-PRO CB CG HG3 110.897 1.50
-PRO CB CG HG2 110.897 1.50
-PRO CD CG HG3 110.795 1.50
-PRO CD CG HG2 110.795 1.50
+PRO CB  CG CD  105.541 3.00
+PRO CB  CG HG3 110.897 1.50
+PRO CB  CG HG2 110.897 1.50
+PRO CD  CG HG3 110.621 1.50
+PRO CD  CG HG2 110.621 1.50
 PRO HG3 CG HG2 108.871 1.50
-PRO N CD CG 104.878 3.00
-PRO N CD HD3 110.854 1.50
-PRO N CD HD2 110.854 1.50
-PRO CG CD HD3 110.755 1.50
-PRO CG CD HD2 110.755 1.50
-PRO HD3 CD HD2 108.734 1.82
+PRO N   CD CG  104.386 2.30
+PRO N   CD HD3 110.569 1.50
+PRO N   CD HD2 110.569 1.50
+PRO CG  CD HD3 111.131 1.62
+PRO CG  CD HD2 111.131 1.62
+PRO HD3 CD HD2 109.116 1.50
 
 loop_
 _chem_comp_tor.comp_id
@@ -57542,12 +57548,12 @@ _chem_comp_tor.atom_id_4
 _chem_comp_tor.value_angle
 _chem_comp_tor.value_angle_esd
 _chem_comp_tor.period
-PRO chi1 N CA CB CG -60.000 10.0 3
-PRO chi2 CA CB CG CD 180.000 10.0 3
-PRO sp3_sp3_1 CB CA N CD 60.000 10.0 3
-PRO sp3_sp3_25 N CD CG CB -60.000 10.0 3
-PRO sp3_sp3_34 CG CD N CA 180.000 10.0 3
-PRO sp2_sp3_1 O C CA N 0.000 10.0 6
+PRO chi1       N  CA CB CG -60.000 10.0 3
+PRO chi2       CA CB CG CD 180.000 10.0 3
+PRO sp3_sp3_1  CB CA N  CD 60.000  10.0 3
+PRO sp3_sp3_28 N  CD CG CB -60.000 10.0 3
+PRO sp3_sp3_37 CG CD N  CA 180.000 10.0 3
+PRO sp2_sp3_1  O  C  CA N  0.000   10.0 6
 
 loop_
 _chem_comp_chir.comp_id
@@ -57558,21 +57564,16 @@ _chem_comp_chir.atom_id_2
 _chem_comp_chir.atom_id_3
 _chem_comp_chir.volume_sign
 PRO chir_1 CA N C CB positive
-PRO chir_2 N CA CD H both
 
 loop_
 _chem_comp_plane_atom.comp_id
 _chem_comp_plane_atom.plane_id
 _chem_comp_plane_atom.atom_id
 _chem_comp_plane_atom.dist_esd
-PRO plan-1 CA 0.020
-PRO plan-1 CD 0.020
-PRO plan-1 H 0.020
-PRO plan-1 N 0.020
-PRO plan-2 C 0.020
-PRO plan-2 CA 0.020
-PRO plan-2 O 0.020
-PRO plan-2 OXT 0.020
+PRO plan-1 C   0.020
+PRO plan-1 CA  0.020
+PRO plan-1 O   0.020
+PRO plan-1 OXT 0.020
 
 loop_
 _pdbx_chem_comp_descriptor.comp_id
@@ -57580,23 +57581,23 @@ _pdbx_chem_comp_descriptor.type
 _pdbx_chem_comp_descriptor.program
 _pdbx_chem_comp_descriptor.program_version
 _pdbx_chem_comp_descriptor.descriptor
-PRO SMILES ACDLabs 10.04 O=C(O)C1NCCC1
-PRO SMILES_CANONICAL CACTVS 3.341 OC(=O)[C@@H]1CCCN1
-PRO SMILES CACTVS 3.341 OC(=O)[CH]1CCCN1
-PRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](NC1)C(=O)O
-PRO SMILES "OpenEye OEToolkits" 1.5.0 C1CC(NC1)C(=O)O
-PRO InChI InChI 1.03 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
-PRO InChIKey InChI 1.03 ONIBWKKTOPOVIA-BYPYZUCNSA-N
+PRO SMILES           ACDLabs              10.04 "O=C(O)C1NCCC1"
+PRO SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H]1CCCN1"
+PRO SMILES           CACTVS               3.341 "OC(=O)[CH]1CCCN1"
+PRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H](NC1)C(=O)O"
+PRO SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(NC1)C(=O)O"
+PRO InChI            InChI                1.03  "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
+PRO InChIKey         InChI                1.03  ONIBWKKTOPOVIA-BYPYZUCNSA-N
 
 loop_
 _pdbx_chem_comp_description_generator.comp_id
 _pdbx_chem_comp_description_generator.program_name
 _pdbx_chem_comp_description_generator.program_version
 _pdbx_chem_comp_description_generator.descriptor
-PRO acedrg 278 "dictionary generator"
-PRO acedrg_database 12 "data source"
-PRO rdkit 2019.09.1 "Chemoinformatics tool"
-PRO refmac5 5.8.0419 "optimization tool"
+PRO acedrg          281       "dictionary generator"
+PRO acedrg_database 12        "data source"
+PRO rdkit           2019.09.1 "Chemoinformatics tool"
+PRO refmac5         5.8.0419  "optimization tool"
 data_comp_list
 loop_
 _chem_comp.id
@@ -58401,30 +58402,30 @@ _chem_comp_atom.charge
 _chem_comp_atom.x
 _chem_comp_atom.y
 _chem_comp_atom.z
-TYR N N NT3 1 5.363 5.148 15.619
-TYR CA C CH1 0 5.352 6.374 16.467
-TYR C C C 0 4.808 7.551 15.649
-TYR O O O 0 4.011 8.328 16.222
-TYR CB C CH2 0 6.754 6.687 17.001
-TYR CG C CR6 0 7.337 5.635 17.936
-TYR CD1 C CR16 0 7.089 5.671 19.307
-TYR CD2 C CR16 0 8.139 4.603 17.449
-TYR CE1 C CR16 0 7.618 4.714 20.164
-TYR CE2 C CR16 0 8.674 3.642 18.296
-TYR CZ C CR6 0 8.413 3.697 19.657
-TYR OH O OH1 0 8.936 2.754 20.494
-TYR OXT O OC -1 5.198 7.654 14.465
-TYR H H H 0 6.035 5.195 15.019
-TYR H2 H H 0 4.582 5.061 15.177
-TYR H3 H H 0 5.479 4.415 16.133
-TYR HA H H 0 4.747 6.216 17.240
-TYR HB3 H H 0 6.719 7.546 17.478
-TYR HB2 H H 0 7.360 6.798 16.235
-TYR HD1 H H 0 6.549 6.359 19.662
-TYR HD2 H H 0 8.323 4.557 16.524
-TYR HE1 H H 0 7.439 4.755 21.088
-TYR HE2 H H 0 9.213 2.952 17.948
-TYR HH H H 0 9.793 2.799 20.487
+TYR N N NT3 1 5.311 5.160 15.589
+TYR CA C CH1 0 5.358 6.374 16.456
+TYR C C C 0 4.823 7.578 15.662
+TYR O O O 0 3.988 8.305 16.245
+TYR CB C CH2 0 6.763 6.679 16.994
+TYR CG C CR6 0 7.348 5.630 17.938
+TYR CD1 C CR16 0 7.096 5.672 19.314
+TYR CD2 C CR16 0 8.161 4.597 17.458
+TYR CE1 C CR16 0 7.628 4.720 20.176
+TYR CE2 C CR16 0 8.697 3.641 18.313
+TYR CZ C CR6 0 8.431 3.702 19.674
+TYR OH O OH1 0 8.982 2.738 20.476
+TYR OXT O OC -1 5.248 7.759 14.496
+TYR H H H 0 5.552 4.421 16.046
+TYR H2 H H 0 5.856 5.257 14.876
+TYR H3 H H 0 4.470 5.038 15.288
+TYR HA H H 0 4.756 6.220 17.232
+TYR HB3 H H 0 6.733 7.543 17.464
+TYR HB2 H H 0 7.369 6.788 16.227
+TYR HD1 H H 0 6.552 6.358 19.667
+TYR HD2 H H 0 8.350 4.543 16.534
+TYR HE1 H H 0 7.444 4.765 21.099
+TYR HE2 H H 0 9.240 2.953 17.971
+TYR HH H H 0 8.782 2.828 21.308
 
 loop_
 _chem_comp_tree.comp_id
@@ -58587,7 +58588,7 @@ TYR CONST_2 CG CD1 CE1 CZ 0.000 0.0 1
 TYR CONST_3 CZ CE2 CD2 CG 0.000 0.0 1
 TYR CONST_4 CD1 CE1 CZ CE2 0.000 0.0 1
 TYR CONST_5 CE1 CZ CE2 CD2 0.000 0.0 1
-TYR hh1 CE1 CZ OH HH 90.000 5.0 2
+TYR hh1 CE1 CZ OH HH 0.000 5.0 2
 TYR sp3_sp3_1 C CA N H 180.000 10.0 3
 TYR const_21 CE2 CD2 CG CD1 0.000 0.0 1
 TYR sp2_sp3_1 O C CA N 0.000 10.0 6
@@ -58647,6 +58648,7 @@ TYR acedrg 278 "dictionary generator"
 TYR acedrg_database 12 "data source"
 TYR rdkit 2019.09.1 "Chemoinformatics tool"
 TYR refmac5 5.8.0419 "optimization tool"
+TYR servalcat 0.4.57 'optimization tool'
 #
 data_comp_list
 loop_