==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-NOV-11 4A8R . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR K.DECANNIERE,L.-D.PATINO-LOPEZ,M.SLEUTEL,C.EVRARD,C.VAN DE W . 386 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 270 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.6 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 3 2 1 0 1 1 2 0 0 1 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 4 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 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 2 A N 0 0 110 0, 0.0 306,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-140.8 -5.3 -11.1 35.3 2 3 A Y + 0 0 55 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.861 360.0 173.5 56.7 46.4 -7.5 -10.8 32.1 3 4 A Q - 0 0 158 307,-0.1 -1,-0.2 1,-0.0 2,-0.2 -0.753 22.9-139.2 -92.0 122.9 -8.7 -14.3 32.3 4 5 A P - 0 0 20 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.481 19.2-173.4 -80.8 152.3 -11.4 -15.1 29.7 5 6 A T > - 0 0 55 -2,-0.2 3,-2.7 1,-0.0 5,-0.4 -0.914 44.2 -95.6-132.2 166.2 -14.4 -17.2 30.6 6 7 A P G > S+ 0 0 71 0, 0.0 3,-1.9 0, 0.0 42,-0.1 0.816 118.6 70.8 -54.5 -25.4 -17.1 -18.5 28.3 7 8 A E G 3 S+ 0 0 87 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.721 84.6 68.1 -64.5 -15.6 -19.3 -15.5 29.3 8 9 A D G < S- 0 0 37 -3,-2.7 -1,-0.3 38,-0.3 275,-0.2 0.528 102.9-132.4 -77.8 -7.7 -16.9 -13.3 27.2 9 10 A R < + 0 0 49 -3,-1.9 274,-2.6 -4,-0.3 2,-0.4 0.776 42.1 166.7 61.7 36.6 -18.3 -15.0 24.0 10 11 A F E -a 283 0A 1 -5,-0.4 38,-3.1 36,-0.3 39,-1.4 -0.630 9.4-179.9 -81.0 130.8 -14.9 -15.6 22.5 11 12 A T E -ab 284 49A 0 272,-2.1 274,-2.7 -2,-0.4 2,-0.3 -0.878 11.5-162.3-130.6 159.4 -15.0 -18.1 19.5 12 13 A F E -ab 285 50A 0 37,-1.3 39,-1.9 -2,-0.3 2,-0.2 -1.000 22.8-115.7-141.0 144.0 -12.4 -19.6 17.1 13 14 A G E >> - b 0 51A 0 272,-1.4 3,-1.8 -2,-0.3 4,-0.8 -0.447 22.9-127.6 -73.3 145.5 -12.5 -21.3 13.8 14 15 A L H 3> S+ 0 0 11 37,-2.5 4,-1.2 1,-0.3 -1,-0.1 0.878 112.4 58.3 -55.8 -34.1 -11.4 -24.9 13.7 15 16 A W H 34 S+ 0 0 39 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.468 97.8 63.2 -77.6 -1.5 -9.1 -23.8 10.8 16 17 A T H X4 S+ 0 0 0 -3,-1.8 3,-2.1 2,-0.2 -2,-0.1 0.937 116.3 21.9 -87.7 -75.5 -7.3 -21.2 13.0 17 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.760 125.9 59.2 -61.8 -24.4 -5.6 -23.3 15.8 18 19 A G T 3< S+ 0 0 21 -4,-1.2 15,-0.4 -5,-0.4 2,-0.3 0.433 73.1 124.7 -84.0 1.6 -5.9 -26.2 13.3 19 20 A W < - 0 0 51 -3,-2.1 -3,-0.1 1,-0.2 -4,-0.0 -0.433 51.5-154.9 -65.5 127.0 -3.8 -24.4 10.6 20 21 A Q - 0 0 48 -2,-0.3 9,-2.2 9,-0.1 10,-2.0 0.535 41.5-106.4 -84.6 -4.0 -0.9 -26.8 9.7 21 22 A G + 0 0 0 1,-0.3 2,-0.3 7,-0.3 270,-0.1 0.542 63.6 152.3 96.9 7.1 1.4 -23.9 8.5 22 23 A R + 0 0 142 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.569 16.5 167.1 -72.4 133.8 1.3 -24.5 4.7 23 24 A D B > -F 26 0B 65 3,-1.8 3,-1.6 -2,-0.3 5,-0.0 -0.717 54.4 -77.9-135.4-177.3 1.9 -21.2 2.9 24 25 A P T 3 S+ 0 0 108 0, 0.0 -2,-0.1 0, 0.0 3,-0.0 0.719 132.0 25.6 -57.4 -21.7 2.7 -20.1 -0.8 25 26 A F T 3 S+ 0 0 191 2,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.109 116.7 63.7-126.8 18.6 6.3 -21.1 -0.2 26 27 A G B < -F 23 0B 15 -3,-1.6 -3,-1.8 0, 0.0 3,-0.1 -0.997 63.1-128.3-156.6 143.7 6.2 -23.7 2.5 27 28 A D - 0 0 137 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.263 56.5 -67.1 -79.1 167.9 5.1 -27.2 3.6 28 29 A A - 0 0 36 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.290 36.9-170.0 -57.8 142.8 3.2 -27.9 6.8 29 30 A T S S+ 0 0 62 -9,-2.2 2,-0.3 1,-0.1 -8,-0.2 0.475 70.2 45.6-107.1 -7.9 5.0 -27.3 10.1 30 31 A R S S- 0 0 15 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.980 84.0-110.1-134.4 151.2 2.4 -29.0 12.4 31 32 A R - 0 0 90 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.307 49.0 -86.1 -67.1 160.4 0.4 -32.2 12.3 32 33 A A - 0 0 70 1,-0.1 2,-0.5 -12,-0.0 -1,-0.1 -0.350 41.8-134.3 -66.0 144.6 -3.4 -32.1 11.7 33 34 A L - 0 0 37 -15,-0.4 -1,-0.1 -19,-0.1 -15,-0.0 -0.854 12.2-124.5-101.1 137.7 -5.5 -31.6 14.8 34 35 A D >> - 0 0 71 -2,-0.5 4,-1.9 1,-0.1 3,-0.9 -0.639 21.9-129.0 -69.6 133.2 -8.6 -33.6 15.5 35 36 A P H 3> S+ 0 0 30 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.819 109.3 61.8 -52.8 -33.0 -11.5 -31.1 16.0 36 37 A V H 3> S+ 0 0 9 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.911 105.3 45.6 -60.5 -41.9 -12.3 -33.0 19.2 37 38 A E H <> S+ 0 0 81 -3,-0.9 4,-2.8 2,-0.2 5,-0.2 0.918 111.8 51.5 -68.8 -39.9 -8.9 -32.0 20.6 38 39 A S H X S+ 0 0 2 -4,-1.9 4,-2.8 1,-0.2 5,-0.3 0.923 109.4 50.7 -65.9 -40.2 -9.3 -28.3 19.4 39 40 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.931 113.5 45.5 -59.4 -47.9 -12.7 -28.1 21.2 40 41 A R H X S+ 0 0 112 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.929 115.8 45.6 -61.6 -44.8 -11.2 -29.5 24.4 41 42 A R H X S+ 0 0 36 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.889 113.9 48.2 -67.3 -44.9 -8.0 -27.2 24.3 42 43 A L H <>S+ 0 0 0 -4,-2.8 5,-2.3 -5,-0.2 4,-0.5 0.917 110.0 51.7 -63.0 -40.4 -10.0 -24.1 23.4 43 44 A A H ><5S+ 0 0 27 -4,-2.4 3,-1.5 -5,-0.3 -2,-0.2 0.907 106.0 55.4 -61.7 -39.7 -12.5 -24.7 26.2 44 45 A E H 3<5S+ 0 0 147 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.844 105.7 53.7 -60.5 -33.6 -9.6 -25.1 28.7 45 46 A L T 3<5S- 0 0 47 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.560 126.7-100.7 -75.2 -12.6 -8.4 -21.6 27.6 46 47 A G T < 5 + 0 0 8 -3,-1.5 -36,-0.3 -4,-0.5 -38,-0.3 0.572 67.0 155.2 102.0 10.1 -11.8 -20.1 28.4 47 48 A A < - 0 0 2 -5,-2.3 -1,-0.2 1,-0.1 -36,-0.2 -0.328 37.8-147.6 -65.6 157.6 -13.3 -19.9 24.8 48 49 A H - 0 0 47 -38,-3.1 36,-2.2 1,-0.2 2,-0.3 0.685 66.0 -27.7 -91.6 -32.4 -17.1 -19.9 24.5 49 50 A G E -bc 11 84A 0 -39,-1.4 -37,-1.3 34,-0.3 2,-0.3 -0.986 51.1-116.2-169.4-177.5 -17.3 -21.8 21.1 50 51 A V E -b 12 0A 0 34,-2.3 37,-0.5 -2,-0.3 2,-0.3 -0.893 14.4-153.6-135.6 161.1 -16.0 -22.8 17.8 51 52 A T E -b 13 0A 0 -39,-1.9 -37,-2.5 -2,-0.3 2,-0.3 -0.838 14.5-167.0-131.2 166.1 -16.9 -22.3 14.1 52 53 A F E -g 88 0C 0 35,-0.7 37,-2.1 -2,-0.3 2,-0.4 -0.998 25.2-130.5-152.4 150.2 -16.2 -24.5 11.0 53 54 A H E >> -g 89 0C 16 -2,-0.3 3,-2.0 35,-0.2 4,-1.2 -0.796 45.2-110.0 -81.1 151.4 -16.3 -24.7 7.3 54 55 A D H >> S+ 0 0 13 35,-1.6 4,-2.5 -2,-0.4 3,-0.9 0.882 119.2 50.8 -41.2 -51.9 -18.0 -27.9 6.1 55 56 A D H 34 S+ 0 0 39 1,-0.3 5,-0.3 2,-0.2 -1,-0.3 0.572 101.8 61.2 -77.1 -8.4 -14.7 -29.4 5.0 56 57 A D H <4 S+ 0 0 48 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.778 116.0 32.2 -79.0 -29.3 -12.9 -28.7 8.3 57 58 A L H << S+ 0 0 3 -4,-1.2 -2,-0.2 -3,-0.9 -3,-0.1 0.824 130.7 30.5 -93.7 -38.6 -15.4 -30.9 10.2 58 59 A I S < S- 0 0 8 -4,-2.5 -1,-0.3 -5,-0.2 3,-0.1 -0.973 91.4-119.7-124.6 110.2 -16.2 -33.5 7.5 59 60 A P > - 0 0 64 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.230 42.5 -92.5 -48.7 139.5 -13.3 -34.3 5.0 60 61 A F T 3 S+ 0 0 96 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.261 112.3 22.8 -54.6 134.2 -14.3 -33.5 1.5 61 62 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 -3,-0.1 2,-0.0 0.554 86.2 158.1 86.1 10.2 -15.8 -36.6 -0.3 62 63 A S < - 0 0 21 -3,-1.6 -1,-0.2 -4,-0.1 2,-0.1 -0.346 41.1-118.8 -63.7 147.4 -16.8 -38.4 2.9 63 64 A S > - 0 0 50 1,-0.1 4,-3.1 -2,-0.0 5,-0.2 -0.316 30.7-102.9 -75.9 166.5 -19.4 -41.1 2.8 64 65 A D H > S+ 0 0 120 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.893 124.0 51.0 -58.9 -38.8 -22.7 -40.7 4.8 65 66 A S H > S+ 0 0 91 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.902 111.9 46.7 -69.3 -39.5 -21.4 -43.1 7.5 66 67 A E H > S+ 0 0 99 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.941 112.3 51.1 -63.8 -43.7 -18.1 -41.2 7.8 67 68 A R H X S+ 0 0 45 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.927 109.7 49.8 -57.3 -51.0 -20.0 -37.8 7.9 68 69 A E H X S+ 0 0 84 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.905 112.1 47.5 -59.1 -42.4 -22.3 -39.1 10.7 69 70 A E H X S+ 0 0 98 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.897 111.3 50.0 -68.3 -44.0 -19.3 -40.4 12.8 70 71 A H H X S+ 0 0 69 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.936 114.5 44.9 -57.8 -43.7 -17.3 -37.1 12.4 71 72 A V H X S+ 0 0 26 -4,-2.5 4,-3.2 -5,-0.2 5,-0.2 0.932 111.8 52.7 -68.6 -39.3 -20.4 -35.1 13.5 72 73 A K H X S+ 0 0 136 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.924 111.2 46.3 -64.1 -44.6 -21.2 -37.5 16.4 73 74 A R H X S+ 0 0 110 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.889 113.7 48.9 -63.7 -43.1 -17.6 -37.2 17.8 74 75 A F H X S+ 0 0 1 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.948 109.6 51.2 -62.6 -45.1 -17.7 -33.4 17.4 75 76 A R H X S+ 0 0 98 -4,-3.2 4,-2.7 1,-0.2 -2,-0.2 0.870 108.2 53.3 -58.6 -39.1 -21.1 -33.2 19.2 76 77 A Q H X S+ 0 0 103 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.917 108.4 49.2 -63.2 -39.1 -19.7 -35.2 22.1 77 78 A A H X S+ 0 0 2 -4,-1.9 4,-1.2 2,-0.2 6,-0.3 0.912 111.7 49.0 -66.4 -40.5 -16.7 -32.8 22.5 78 79 A L H >X>S+ 0 0 8 -4,-2.5 4,-2.2 1,-0.2 5,-0.7 0.937 114.4 45.6 -60.5 -46.7 -19.2 -29.9 22.5 79 80 A D H 3<5S+ 0 0 104 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.876 111.0 52.9 -66.1 -37.6 -21.3 -31.6 25.1 80 81 A D H 3<5S+ 0 0 94 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.743 122.4 29.3 -65.2 -27.5 -18.3 -32.6 27.2 81 82 A T H <<5S- 0 0 47 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.591 100.1-120.8-109.7 -19.8 -17.0 -29.0 27.3 82 83 A G T <5 + 0 0 43 -4,-2.2 -3,-0.2 1,-0.3 -4,-0.1 0.557 59.0 154.8 80.4 11.0 -20.1 -26.8 27.1 83 84 A M < - 0 0 8 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.434 30.7-145.6 -72.2 148.3 -18.7 -25.2 23.9 84 85 A K B -c 49 0A 116 -36,-2.2 -34,-2.3 -2,-0.1 45,-0.1 -0.621 11.7-139.6-106.5 169.8 -21.2 -23.7 21.4 85 86 A V + 0 0 6 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.800 30.1 164.6-126.2 87.4 -21.2 -23.4 17.6 86 87 A P + 0 0 18 0, 0.0 45,-1.7 0, 0.0 46,-1.5 0.692 64.0 24.2 -80.2 -19.1 -22.5 -19.9 16.9 87 88 A M E + h 0 132C 1 -37,-0.5 -35,-0.7 43,-0.2 2,-0.3 -0.997 57.5 178.6-147.4 145.4 -21.4 -19.7 13.2 88 89 A A E -gh 52 133C 0 44,-1.6 46,-2.3 -2,-0.3 2,-0.3 -0.928 7.1-176.2-141.8 169.9 -20.6 -22.0 10.3 89 90 A T E -gh 53 134C 4 -37,-2.1 -35,-1.6 -2,-0.3 2,-0.4 -0.923 24.8-105.3-156.8 172.4 -19.6 -21.5 6.7 90 91 A T - 0 0 9 44,-0.7 2,-1.0 -2,-0.3 46,-0.3 -0.886 22.9-127.9-109.8 144.7 -18.8 -23.3 3.4 91 92 A N + 0 0 11 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.780 42.3 155.8 -88.9 101.9 -15.4 -23.9 1.9 92 93 A L + 0 0 16 -2,-1.0 47,-0.3 44,-0.3 -1,-0.1 -0.126 65.9 53.9-113.1 36.7 -16.0 -22.6 -1.6 93 94 A F S S+ 0 0 34 45,-0.1 -1,-0.1 8,-0.1 8,-0.1 0.617 89.3 61.1-139.6 -26.0 -12.3 -21.9 -2.2 94 95 A T S S+ 0 0 95 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.928 82.7 79.1 -79.6 -47.7 -9.9 -24.9 -1.6 95 96 A H S > S- 0 0 67 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.393 84.6-124.6 -65.1 141.1 -11.0 -27.6 -4.1 96 97 A P G > S+ 0 0 91 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.725 105.9 74.6 -57.7 -24.3 -9.7 -26.9 -7.7 97 98 A V G 3 S+ 0 0 51 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.822 94.7 53.0 -58.5 -26.0 -13.3 -27.0 -9.0 98 99 A F G X S+ 0 0 0 -3,-2.4 3,-2.2 1,-0.2 -1,-0.3 0.189 71.0 120.4 -92.3 20.0 -13.7 -23.5 -7.4 99 100 A K T < S+ 0 0 150 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.748 86.2 31.8 -59.8 -24.8 -10.6 -22.1 -9.2 100 101 A D T 3 S- 0 0 30 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.207 131.9 -73.4-111.3 14.7 -12.7 -19.4 -10.9 101 102 A G < - 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