==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JUN-10 2KZN . COMPND 2 MOLECULE: PEPTIDE METHIONINE SULFOXIDE REDUCTASE MSRB; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR A.ERTEKIN,M.MAGLAQUI,H.JANJUA,B.COOPER,C.CICCOSANTI,B.ROST,T . 147 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10059.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 90 61.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 20.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 14 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 19.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 244 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 115.4 -15.2 15.9 21.8 2 2 A A - 0 0 77 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.233 360.0-152.0 -78.2 173.4 -16.5 12.8 19.9 3 3 A Y + 0 0 150 -2,-0.1 2,-0.2 3,-0.0 0, 0.0 -0.832 16.6 173.4-156.8 109.4 -14.5 10.7 17.3 4 4 A N > - 0 0 106 -2,-0.3 4,-1.6 1,-0.0 5,-0.1 -0.566 49.3 -98.6-109.0 175.9 -16.0 8.7 14.4 5 5 A K H > S+ 0 0 171 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.723 123.3 58.5 -69.1 -24.2 -14.5 6.8 11.4 6 6 A E H > S+ 0 0 112 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.956 110.1 40.7 -63.9 -54.2 -15.3 9.9 9.2 7 7 A E H > S+ 0 0 57 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.730 111.3 60.8 -68.8 -25.0 -13.1 12.2 11.5 8 8 A K H X S+ 0 0 98 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.971 110.8 37.6 -60.9 -55.8 -10.6 9.3 11.7 9 9 A I H X S+ 0 0 47 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.848 114.5 56.7 -69.0 -36.3 -10.1 9.3 7.9 10 10 A K H X S+ 0 0 112 -4,-2.3 4,-0.5 2,-0.2 -1,-0.2 0.939 114.5 36.8 -60.3 -50.9 -10.3 13.2 7.8 11 11 A S H >X S+ 0 0 60 -4,-2.0 4,-0.8 1,-0.2 3,-0.7 0.896 118.2 53.5 -68.4 -43.7 -7.4 13.7 10.3 12 12 A L H >X S+ 0 0 31 -4,-2.4 4,-2.2 -5,-0.2 3,-1.0 0.897 98.9 60.9 -51.6 -50.7 -5.6 10.7 8.8 13 13 A N H 3X S+ 0 0 53 -4,-2.8 4,-1.4 1,-0.3 -1,-0.2 0.650 95.6 63.1 -65.2 -19.1 -5.6 12.0 5.2 14 14 A R H - 0 0 67 0, 0.0 3,-0.7 0, 0.0 2,-0.6 -0.265 60.5 -57.6 -68.2 166.2 7.8 8.8 13.2 28 28 A P T 3 S+ 0 0 131 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.347 106.7 97.0 -49.4 97.7 8.9 5.6 15.3 29 29 A F T 3 + 0 0 117 -2,-0.6 2,-0.8 -3,-0.1 5,-0.3 0.286 42.0 107.3-147.6 -52.7 5.4 4.0 15.7 30 30 A Q < + 0 0 39 -3,-0.7 2,-0.2 4,-0.1 30,-0.1 -0.168 55.4 117.1 -46.2 82.0 5.4 1.3 12.9 31 31 A N S >> S- 0 0 105 -2,-0.8 4,-2.0 -3,-0.1 3,-1.0 -0.654 84.7 -49.5-134.8-167.2 5.7 -1.8 15.1 32 32 A E T 34 S+ 0 0 126 1,-0.3 4,-0.2 -2,-0.2 -2,-0.1 0.593 130.8 57.1 -50.1 -19.7 3.8 -5.0 16.1 33 33 A Y T 34 S+ 0 0 174 -4,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.932 114.3 31.0 -75.6 -50.4 0.7 -2.7 16.8 34 34 A W T <4 S+ 0 0 123 -3,-1.0 89,-1.5 -5,-0.3 -2,-0.2 0.836 134.6 24.9 -85.6 -37.9 0.3 -1.0 13.4 35 35 A D S < S- 0 0 14 -4,-2.0 -1,-0.2 87,-0.2 -3,-0.1 -0.222 82.5-176.6-124.1 42.7 1.6 -3.7 10.9 36 36 A H - 0 0 73 -3,-0.4 88,-0.1 -4,-0.2 -3,-0.1 -0.149 28.5-131.9 -53.6 128.4 0.9 -6.8 13.0 37 37 A K + 0 0 110 86,-0.1 -1,-0.2 88,-0.0 2,-0.1 0.293 64.6 125.5 -73.2 6.4 2.3 -9.9 11.2 38 38 A E S S- 0 0 88 1,-0.1 86,-0.1 87,-0.0 17,-0.1 -0.473 77.8 -82.4 -69.0 138.2 -1.0 -12.0 11.7 39 39 A E S S+ 0 0 102 -2,-0.1 87,-2.3 86,-0.1 88,-0.3 -0.072 91.3 76.0 -47.9 135.0 -2.5 -13.3 8.4 40 40 A G E S-A 125 0A 0 85,-0.3 14,-2.5 86,-0.1 15,-0.6 -0.921 77.7 -55.3 161.2-137.7 -4.6 -10.8 6.5 41 41 A L E -AB 124 53A 1 83,-2.0 83,-2.3 -2,-0.3 2,-0.4 -0.851 23.9-133.8-135.9 167.6 -3.9 -7.7 4.3 42 42 A Y E +AB 123 52A 1 10,-2.2 9,-1.6 -2,-0.3 10,-1.3 -0.984 38.7 176.0-126.6 114.6 -2.1 -4.3 4.3 43 43 A V E -AB 122 50A 0 79,-1.7 79,-1.1 -2,-0.4 2,-0.7 -0.834 41.8 -99.8-126.7 153.4 -4.4 -1.6 2.9 44 44 A D E >>> -AB 121 49A 0 5,-1.2 4,-2.9 -2,-0.3 3,-2.1 -0.688 35.1-144.7 -75.1 110.4 -4.4 2.2 2.3 45 45 A I T 345S+ 0 0 34 75,-2.2 -1,-0.2 -2,-0.7 76,-0.1 0.724 91.2 73.7 -54.4 -27.9 -6.5 3.3 5.3 46 46 A V T 345S+ 0 0 25 74,-0.2 -1,-0.3 1,-0.2 -33,-0.1 0.728 124.6 3.0 -56.3 -26.0 -8.1 6.2 3.2 47 47 A S T <45S- 0 0 53 -3,-2.1 -2,-0.2 2,-0.1 -1,-0.2 0.525 91.7-123.0-134.5 -29.5 -10.2 3.5 1.4 48 48 A G T <5 + 0 0 7 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.0 0.825 55.1 159.2 72.7 36.6 -9.4 0.2 3.0 49 49 A K E < -B 44 0A 55 -5,-0.8 -5,-1.2 25,-0.1 -1,-0.2 -0.793 47.0-106.6 -98.6 130.8 -8.4 -1.2 -0.4 50 50 A P E +B 43 0A 0 0, 0.0 24,-0.4 0, 0.0 -7,-0.2 -0.351 44.0 163.0 -62.5 123.0 -6.0 -4.4 -0.6 51 51 A L E - 0 0 0 -9,-1.6 20,-1.4 1,-0.5 2,-0.3 0.772 67.4 -12.2-106.5 -46.8 -2.4 -3.5 -1.7 52 52 A F E S-B 42 0A 4 -10,-1.3 -10,-2.2 18,-0.2 -1,-0.5 -0.977 71.8-105.8-156.4 159.2 -0.5 -6.6 -0.6 53 53 A T E -B 41 0A 8 -2,-0.3 -12,-0.3 -12,-0.2 16,-0.1 -0.456 9.4-139.4 -88.4 153.5 -1.1 -9.7 1.5 54 54 A S S > S+ 0 0 18 -14,-2.5 3,-1.0 1,-0.2 -13,-0.2 0.680 107.2 66.9 -75.7 -24.3 0.2 -10.6 5.0 55 55 A K T 3 S+ 0 0 144 -15,-0.6 -1,-0.2 1,-0.3 -14,-0.1 0.834 118.1 22.9 -60.2 -36.0 0.6 -14.2 3.5 56 56 A D T 3 S+ 0 0 55 13,-0.1 13,-0.3 2,-0.1 -1,-0.3 -0.371 96.2 144.0-129.6 47.0 3.3 -12.6 1.3 57 57 A K < - 0 0 28 -3,-1.0 2,-0.4 -20,-0.1 -3,-0.1 -0.624 38.1-152.2 -79.0 145.5 4.3 -9.6 3.4 58 58 A F - 0 0 65 -2,-0.2 9,-0.1 9,-0.0 -2,-0.1 -0.972 25.9-124.5-107.8 137.0 7.8 -8.2 3.7 59 59 A D > - 0 0 39 -2,-0.4 2,-2.3 6,-0.1 7,-0.5 -0.273 33.2 -90.3 -73.1 163.4 8.5 -6.3 7.1 60 60 A S T 3 S+ 0 0 28 1,-0.2 3,-0.2 5,-0.2 -1,-0.1 -0.491 82.1 128.0 -73.3 69.1 9.7 -2.7 7.4 61 61 A Q T 3 S+ 0 0 147 -2,-2.3 -1,-0.2 3,-0.2 -2,-0.0 0.667 73.7 47.5 -94.5 -27.0 13.4 -3.9 7.4 62 62 A C S < S- 0 0 91 -3,-0.5 2,-1.1 2,-0.5 -1,-0.1 -0.091 131.6 -91.9-102.6 30.3 14.3 -1.5 4.5 63 63 A G S S+ 0 0 44 -3,-0.2 55,-0.2 54,-0.0 -3,-0.1 -0.459 113.9 38.8 89.2 -61.2 12.5 1.4 6.3 64 64 A W S S- 0 0 44 -2,-1.1 -2,-0.5 -5,-0.1 2,-0.4 -0.888 104.6 -90.6-116.6 150.2 9.3 0.7 4.4 65 65 A P - 0 0 5 0, 0.0 51,-2.3 0, 0.0 2,-0.5 -0.486 47.2-177.6 -64.1 117.0 7.8 -2.8 3.5 66 66 A S E +C 115 0B 22 -7,-0.5 49,-0.3 -2,-0.4 2,-0.2 -0.910 10.0 160.0-125.8 100.5 9.2 -3.7 0.1 67 67 A F E -C 114 0B 53 47,-2.2 47,-1.8 -2,-0.5 -10,-0.1 -0.567 46.8-120.0-112.9 174.4 8.0 -7.0 -1.5 68 68 A T S S+ 0 0 55 45,-0.2 44,-0.3 -2,-0.2 43,-0.2 0.583 90.1 75.0 -88.1 -11.9 7.9 -8.4 -5.1 69 69 A K + 0 0 95 -13,-0.3 -16,-0.2 45,-0.2 2,-0.2 -0.905 52.0 177.1-119.6 107.6 4.1 -8.8 -5.2 70 70 A P - 0 0 32 0, 0.0 2,-0.6 0, 0.0 -18,-0.2 -0.476 40.7-107.0 -80.3 171.0 1.4 -6.1 -5.6 71 71 A I >> - 0 0 16 -20,-1.4 4,-1.0 -2,-0.2 3,-0.6 -0.947 25.9-149.8 -99.1 116.1 -2.4 -6.8 -5.9 72 72 A E T 34 S+ 0 0 150 -2,-0.6 -1,-0.1 1,-0.2 -21,-0.0 0.612 82.5 72.7 -63.6 -16.5 -3.2 -6.1 -9.6 73 73 A E T 34 S+ 0 0 100 1,-0.2 -1,-0.2 -23,-0.1 -22,-0.1 0.934 115.7 7.4 -70.2 -51.3 -6.8 -5.0 -8.7 74 74 A E T <4 S+ 0 0 61 -3,-0.6 2,-0.5 -24,-0.4 -1,-0.2 0.299 108.2 94.2-120.8 7.2 -6.5 -1.5 -7.1 75 75 A V < - 0 0 19 -4,-1.0 2,-0.5 -24,-0.1 17,-0.0 -0.908 53.6-167.0-108.5 120.6 -2.7 -0.9 -7.6 76 76 A E - 0 0 57 -2,-0.5 15,-2.1 2,-0.0 2,-0.4 -0.949 12.3-146.9-110.8 120.4 -1.7 1.1 -10.7 77 77 A E E -D 90 0B 105 -2,-0.5 2,-0.4 13,-0.2 13,-0.2 -0.739 25.2-178.2 -85.6 129.0 2.0 1.2 -11.8 78 78 A K E -D 89 0B 65 11,-2.2 11,-2.1 -2,-0.4 2,-0.1 -0.960 19.3-136.5-145.9 111.8 2.7 4.6 -13.3 79 79 A L E +D 88 0B 106 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.356 30.6 162.0 -71.7 145.6 6.0 5.9 -14.8 80 80 A D E -D 87 0B 31 7,-2.6 7,-2.3 -2,-0.1 2,-0.3 -0.902 29.6-138.7-148.4 172.0 7.4 9.4 -14.1 81 81 A T E +D 86 0B 90 -2,-0.3 5,-0.2 5,-0.3 3,-0.1 -0.942 15.8 176.0-140.1 121.3 10.7 11.5 -14.2 82 82 A S S S- 0 0 64 3,-1.0 2,-0.2 -2,-0.3 -1,-0.1 0.933 79.3 -14.0 -82.1 -60.2 11.7 13.9 -11.4 83 83 A H S S- 0 0 172 2,-0.5 2,-0.7 3,-0.0 -1,-0.1 -0.756 120.9 -44.8-153.0 87.7 15.2 15.1 -12.7 84 84 A G S S+ 0 0 80 -2,-0.2 2,-0.4 -3,-0.1 -3,-0.0 0.043 118.1 84.1 80.6 -27.5 16.9 13.1 -15.5 85 85 A M S S- 0 0 141 -2,-0.7 -3,-1.0 0, 0.0 -2,-0.5 -0.867 73.6-132.8-106.7 140.2 16.1 9.7 -14.0 86 86 A I E +D 81 0B 113 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.3 -0.585 25.5 179.7 -83.9 154.9 12.8 7.8 -14.5 87 87 A R E -D 80 0B 62 -7,-2.3 -7,-2.6 -2,-0.2 2,-0.4 -0.911 19.3-136.9-142.1 164.8 11.0 6.2 -11.6 88 88 A T E -DE 79 102B 9 14,-1.0 14,-2.4 -2,-0.3 2,-0.4 -0.981 18.5-171.8-125.8 139.7 7.7 4.2 -11.3 89 89 A E E -DE 78 101B 34 -11,-2.1 -11,-2.2 -2,-0.4 2,-0.6 -0.979 25.2-129.6-125.8 147.2 5.1 4.8 -8.5 90 90 A V E +DE 77 100B 5 10,-1.5 10,-1.7 -2,-0.4 2,-0.3 -0.891 51.4 145.4 -93.1 117.8 2.1 2.8 -7.6 91 91 A R - 0 0 50 -15,-2.1 6,-0.3 -2,-0.6 -2,-0.1 -0.947 41.6-136.0-161.7 124.3 -0.7 5.4 -7.3 92 92 A S - 0 0 12 -2,-0.3 -17,-0.0 4,-0.1 -18,-0.0 -0.291 24.9-121.7 -73.6 172.2 -4.4 5.7 -8.1 93 93 A R S S+ 0 0 192 -2,-0.1 -1,-0.1 3,-0.1 4,-0.0 0.915 97.9 25.1 -84.2 -47.8 -6.0 8.7 -9.9 94 94 A T S S- 0 0 130 2,-0.0 3,-0.0 3,-0.0 -2,-0.0 0.983 134.2 -22.4 -84.8 -67.6 -8.6 9.9 -7.3 95 95 A A S S+ 0 0 46 1,-0.1 3,-0.5 2,-0.0 2,-0.1 0.798 114.9 71.7-120.9 -48.1 -7.7 8.9 -3.7 96 96 A D > + 0 0 14 1,-0.2 3,-1.6 2,-0.1 -4,-0.1 0.248 59.3 117.2 -71.0 13.9 -5.3 5.9 -3.3 97 97 A S T 3 + 0 0 39 -6,-0.3 -1,-0.2 1,-0.3 3,-0.1 0.533 58.9 78.5 -59.7 -4.3 -2.2 7.9 -4.5 98 98 A H T 3 + 0 0 23 -3,-0.5 19,-0.4 1,-0.1 -1,-0.3 0.524 64.4 101.8 -82.4 -8.2 -0.6 7.4 -1.0 99 99 A L S < S- 0 0 0 -3,-1.6 18,-1.8 1,-0.1 2,-0.3 0.910 78.1-110.9 -47.7 -75.0 0.5 3.7 -1.8 100 100 A G E -EF 90 116B 8 -10,-1.7 -10,-1.5 16,-0.2 2,-0.3 -0.976 28.2 -61.6 166.6-161.9 4.2 4.0 -2.6 101 101 A H E -EF 89 115B 26 14,-1.8 14,-1.6 -2,-0.3 2,-0.4 -0.887 32.4-158.8-123.4 145.3 7.1 3.8 -5.1 102 102 A V E -EF 88 114B 2 -14,-2.4 -14,-1.0 -2,-0.3 2,-0.4 -0.987 7.1-154.5-131.8 138.8 8.3 0.8 -7.3 103 103 A F E > - F 0 113B 82 10,-0.5 3,-1.3 -2,-0.4 10,-0.9 -0.900 22.7-138.3-119.7 144.2 11.7 0.3 -8.9 104 104 A N T 3 S+ 0 0 106 -2,-0.4 4,-0.1 1,-0.2 8,-0.1 0.360 99.7 75.3 -77.4 4.6 12.9 -1.7 -12.0 105 105 A D T 3 S+ 0 0 128 2,-0.1 -1,-0.2 8,-0.1 7,-0.1 0.574 80.9 82.4 -90.7 -15.4 16.0 -2.7 -9.9 106 106 A G S < S- 0 0 5 -3,-1.3 2,-0.2 5,-0.3 -39,-0.0 -0.823 86.0-120.3 -95.4 127.2 13.8 -5.2 -7.9 107 107 A P + 0 0 114 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.469 54.3 129.5 -67.4 133.2 13.1 -8.7 -9.4 108 108 A G S S- 0 0 31 -2,-0.2 -39,-0.1 -4,-0.1 5,-0.1 -0.947 72.6 -72.3-165.7 179.4 9.4 -9.5 -9.9 109 109 A P S S+ 0 0 126 0, 0.0 -40,-0.1 0, 0.0 -1,-0.1 0.860 141.1 15.7 -52.2 -42.2 6.6 -10.7 -12.4 110 110 A N S S- 0 0 101 2,-0.1 -6,-0.0 -3,-0.0 0, 0.0 0.565 120.5-105.9-101.0 -19.9 7.0 -7.3 -14.2 111 111 A G S S+ 0 0 19 1,-0.3 -5,-0.3 -43,-0.2 2,-0.3 0.761 74.1 136.1 94.4 34.7 10.3 -6.6 -12.5 112 112 A L - 0 0 18 -44,-0.3 2,-0.7 -7,-0.1 -1,-0.3 -0.834 54.1-130.6-112.8 151.7 9.1 -3.9 -10.1 113 113 A R E - F 0 103B 81 -10,-0.9 2,-1.2 -2,-0.3 -10,-0.5 -0.873 20.9-144.7-105.3 104.1 10.0 -3.5 -6.4 114 114 A Y E +CF 67 102B 3 -47,-1.8 -47,-2.2 -2,-0.7 2,-0.6 -0.518 28.4 171.4 -80.1 95.6 6.7 -3.0 -4.5 115 115 A C E +CF 66 101B 21 -14,-1.6 -14,-1.8 -2,-1.2 2,-0.3 -0.912 4.4 177.8-116.7 107.8 7.6 -0.5 -1.7 116 116 A I E - 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