==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-NOV-11 4A8I . 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) . 19223.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 70.2 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 . 22 5.7 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 0 103 0, 0.0 310,-0.1 0, 0.0 306,-0.0 0.000 360.0 360.0 360.0 32.0 -5.3 -10.9 35.2 2 3 A Y + 0 0 56 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.861 360.0 172.2 56.7 44.3 -7.4 -10.7 32.1 3 4 A Q - 0 0 136 307,-0.1 -1,-0.2 1,-0.0 2,-0.1 -0.751 23.5-138.1 -92.6 121.4 -8.6 -14.3 32.2 4 5 A P - 0 0 20 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.424 20.0-175.6 -78.0 150.9 -11.3 -15.2 29.7 5 6 A T > - 0 0 70 -2,-0.1 3,-2.7 1,-0.0 5,-0.4 -0.922 45.6 -95.3-132.3 167.7 -14.3 -17.2 30.5 6 7 A P G > S+ 0 0 70 0, 0.0 3,-2.0 0, 0.0 42,-0.1 0.807 118.8 70.4 -54.5 -30.8 -17.1 -18.5 28.3 7 8 A E G 3 S+ 0 0 88 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.737 86.0 68.6 -56.7 -24.0 -19.3 -15.5 29.3 8 9 A D G < S- 0 0 42 -3,-2.7 -1,-0.3 38,-0.3 275,-0.2 0.557 101.7-135.1 -74.2 -11.1 -16.9 -13.4 27.3 9 10 A R < + 0 0 40 -3,-2.0 274,-2.5 -4,-0.3 2,-0.4 0.794 40.8 165.4 65.3 34.8 -18.2 -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 -0.655 11.1-177.7 -83.0 130.7 -14.8 -15.6 22.4 11 12 A T E -ab 284 49A 0 272,-2.1 274,-2.7 -2,-0.4 2,-0.3 -0.887 10.8-162.3-128.6 160.0 -15.0 -18.0 19.5 12 13 A F E -ab 285 50A 0 37,-1.3 39,-1.8 -2,-0.3 2,-0.2 -1.000 22.1-116.9-141.3 142.4 -12.4 -19.6 17.1 13 14 A G E >> - b 0 51A 0 272,-1.4 3,-1.9 -2,-0.3 4,-0.8 -0.475 22.8-127.6 -73.1 147.5 -12.5 -21.3 13.8 14 15 A L H 3> S+ 0 0 12 37,-2.6 4,-1.2 1,-0.3 -1,-0.1 0.865 111.9 58.5 -57.2 -33.8 -11.4 -24.9 13.7 15 16 A W H 34 S+ 0 0 38 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.448 97.6 63.6 -76.6 -4.0 -9.1 -23.8 10.8 16 17 A T H X4 S+ 0 0 0 -3,-1.9 3,-1.9 2,-0.2 -2,-0.1 0.926 115.7 22.0 -83.4 -76.8 -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 0.763 125.3 59.7 -60.4 -24.8 -5.6 -23.2 15.7 18 19 A G T 3< S+ 0 0 20 -4,-1.2 15,-0.3 -5,-0.4 2,-0.3 0.446 72.5 125.2 -84.2 1.2 -5.8 -26.1 13.3 19 20 A W < - 0 0 51 -3,-1.9 -3,-0.1 1,-0.2 -4,-0.0 -0.432 51.0-154.6 -65.3 125.6 -3.8 -24.4 10.6 20 21 A Q - 0 0 45 -2,-0.3 9,-2.3 9,-0.1 10,-2.0 0.518 41.9-105.7 -82.2 -5.6 -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 0.521 63.7 152.1 97.4 6.5 1.4 -24.0 8.5 22 23 A R + 0 0 138 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.542 17.6 164.4 -70.8 134.0 1.3 -24.4 4.7 23 24 A D B > -F 26 0B 67 3,-1.7 3,-1.6 -2,-0.3 5,-0.0 -0.734 54.2 -71.7-135.7-166.4 1.9 -21.1 2.9 24 25 A P T 3 S+ 0 0 106 0, 0.0 -2,-0.1 0, 0.0 3,-0.0 0.767 132.6 19.8 -61.4 -21.6 2.8 -19.8 -0.6 25 26 A F T 3 S+ 0 0 190 2,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.055 116.8 69.4-133.1 14.0 6.3 -21.0 -0.2 26 27 A G B < -F 23 0B 14 -3,-1.6 -3,-1.7 0, 0.0 3,-0.1 -0.992 60.8-130.7-154.9 141.9 6.2 -23.6 2.5 27 28 A D - 0 0 138 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.249 56.9 -65.5 -81.6 169.2 5.1 -27.1 3.6 28 29 A A - 0 0 38 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.281 36.7-171.0 -59.0 142.1 3.2 -27.9 6.9 29 30 A T S S+ 0 0 61 -9,-2.3 2,-0.3 1,-0.1 -8,-0.2 0.486 70.6 44.9-107.1 -8.6 5.0 -27.3 10.1 30 31 A R S S- 0 0 14 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.975 83.8-110.4-135.2 150.2 2.4 -28.9 12.4 31 32 A R - 0 0 116 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.315 49.1 -85.7 -67.6 160.9 0.4 -32.1 12.3 32 33 A A - 0 0 69 1,-0.1 2,-0.5 -2,-0.0 -1,-0.1 -0.345 41.8-133.2 -64.7 146.0 -3.3 -32.0 11.7 33 34 A L - 0 0 36 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.0 -0.876 12.2-125.6-100.8 136.3 -5.5 -31.5 14.8 34 35 A D >> - 0 0 70 -2,-0.5 4,-2.0 1,-0.1 3,-1.0 -0.620 22.8-127.9 -69.9 131.4 -8.6 -33.5 15.5 35 36 A P H 3> S+ 0 0 26 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.826 109.5 61.2 -49.7 -34.3 -11.5 -31.1 16.0 36 37 A V H 3> S+ 0 0 29 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.900 104.7 46.9 -59.0 -44.8 -12.3 -32.9 19.2 37 38 A E H <> S+ 0 0 70 -3,-1.0 4,-2.9 2,-0.2 5,-0.2 0.907 111.1 51.4 -63.9 -43.0 -8.8 -31.9 20.6 38 39 A S H X S+ 0 0 2 -4,-2.0 4,-2.8 1,-0.2 5,-0.3 0.925 109.1 50.6 -63.2 -41.1 -9.2 -28.3 19.4 39 40 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.932 113.5 46.1 -58.2 -47.3 -12.6 -28.0 21.2 40 41 A R H X S+ 0 0 46 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.935 115.4 45.2 -60.1 -46.4 -11.1 -29.4 24.4 41 42 A R H X S+ 0 0 72 -4,-2.9 4,-1.3 1,-0.2 -2,-0.2 0.917 113.9 48.6 -67.1 -42.8 -8.0 -27.1 24.2 42 43 A L H <>S+ 0 0 0 -4,-2.8 5,-2.3 -5,-0.2 4,-0.5 0.912 110.0 51.9 -64.3 -40.8 -10.0 -24.0 23.4 43 44 A A H ><5S+ 0 0 26 -4,-2.3 3,-1.6 -5,-0.3 -1,-0.2 0.911 105.6 55.4 -62.5 -40.4 -12.5 -24.7 26.2 44 45 A E H 3<5S+ 0 0 148 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.844 105.1 53.9 -61.7 -31.7 -9.6 -25.0 28.7 45 46 A L T 3<5S- 0 0 46 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.554 127.0 -99.8 -75.5 -10.2 -8.4 -21.6 27.6 46 47 A G T < 5 + 0 0 7 -3,-1.6 -36,-0.3 -4,-0.5 -38,-0.3 0.570 67.2 156.5 100.5 11.6 -11.8 -20.1 28.4 47 48 A A < - 0 0 2 -5,-2.3 -1,-0.2 -6,-0.1 -36,-0.2 -0.313 36.8-148.4 -64.3 156.9 -13.3 -19.9 24.8 48 49 A H - 0 0 47 -38,-3.1 36,-2.1 1,-0.2 2,-0.3 0.706 66.0 -28.5 -92.1 -34.0 -17.1 -19.9 24.4 49 50 A G E -bc 11 84A 0 -39,-1.4 -37,-1.3 34,-0.3 2,-0.3 -0.978 51.0-117.0-170.4-178.4 -17.3 -21.7 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 15.1-152.4-136.2 161.1 -15.9 -22.8 17.8 51 52 A T E -b 13 0A 0 -39,-1.8 -37,-2.6 -2,-0.3 2,-0.3 -0.854 14.2-165.7-130.8 166.4 -16.9 -22.3 14.1 52 53 A F E -g 88 0C 0 35,-0.7 37,-2.2 -2,-0.3 2,-0.3 -0.999 24.8-132.2-153.9 147.7 -16.3 -24.4 11.0 53 54 A H E >> -g 89 0C 15 -2,-0.3 3,-2.0 35,-0.2 4,-1.3 -0.785 45.2-109.7 -82.5 149.8 -16.3 -24.7 7.3 54 55 A D H >> S+ 0 0 12 35,-1.6 4,-2.4 -2,-0.3 3,-0.8 0.885 119.2 49.5 -36.7 -54.3 -18.0 -27.8 6.1 55 56 A D H 34 S+ 0 0 40 1,-0.3 5,-0.3 2,-0.2 -1,-0.3 0.511 102.3 60.5 -80.3 -5.2 -14.7 -29.3 5.0 56 57 A D H <4 S+ 0 0 49 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.776 115.0 34.7 -81.1 -31.6 -12.9 -28.6 8.3 57 58 A L H << S+ 0 0 3 -4,-1.3 -2,-0.2 -3,-0.8 -3,-0.1 0.835 130.3 28.3 -90.2 -39.6 -15.4 -30.8 10.2 58 59 A I S < S- 0 0 7 -4,-2.4 -1,-0.3 -5,-0.2 3,-0.1 -0.991 92.8-116.6-124.0 117.1 -16.1 -33.5 7.6 59 60 A P > - 0 0 65 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.286 43.3 -94.1 -51.7 141.6 -13.2 -34.2 5.1 60 61 A F T 3 S+ 0 0 94 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.216 111.9 24.8 -54.8 136.5 -14.3 -33.4 1.6 61 62 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 -3,-0.1 2,-0.0 0.576 86.2 158.7 84.5 8.6 -15.7 -36.5 -0.2 62 63 A S < - 0 0 22 -3,-1.6 -1,-0.2 -4,-0.1 2,-0.1 -0.337 40.0-119.8 -64.1 145.8 -16.7 -38.3 3.0 63 64 A S > - 0 0 50 1,-0.1 4,-2.9 -2,-0.0 5,-0.2 -0.343 31.8-102.0 -72.3 166.1 -19.3 -41.1 2.9 64 65 A D H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.888 123.8 49.7 -58.7 -41.9 -22.6 -40.7 4.9 65 66 A S H > S+ 0 0 87 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.924 111.7 47.8 -70.9 -34.7 -21.3 -43.0 7.6 66 67 A E H > S+ 0 0 103 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.926 111.9 51.5 -64.9 -43.4 -18.0 -41.1 7.8 67 68 A R H X S+ 0 0 46 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.921 108.8 50.4 -53.7 -52.4 -20.0 -37.9 8.0 68 69 A E H X S+ 0 0 142 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.886 111.3 48.0 -56.9 -41.8 -22.1 -39.2 10.8 69 70 A E H X S+ 0 0 95 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.901 110.5 50.5 -69.1 -41.6 -19.2 -40.3 12.8 70 71 A H H X S+ 0 0 65 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.938 114.3 44.9 -59.8 -43.6 -17.3 -37.0 12.4 71 72 A V H X S+ 0 0 24 -4,-2.4 4,-3.1 -5,-0.2 -2,-0.2 0.910 111.7 53.2 -67.4 -42.4 -20.4 -35.1 13.5 72 73 A K H X S+ 0 0 139 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.925 110.5 46.5 -58.1 -47.5 -21.0 -37.5 16.4 73 74 A R H X S+ 0 0 109 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.894 113.7 48.6 -61.8 -41.8 -17.5 -37.1 17.8 74 75 A F H X S+ 0 0 1 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.945 109.7 51.5 -63.3 -45.4 -17.7 -33.3 17.5 75 76 A R H X S+ 0 0 91 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.893 108.7 52.6 -58.8 -40.5 -21.1 -33.2 19.2 76 77 A Q H X S+ 0 0 105 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.903 108.7 49.5 -62.8 -41.7 -19.6 -35.2 22.1 77 78 A A H X S+ 0 0 2 -4,-1.9 4,-1.3 2,-0.2 6,-0.3 0.913 110.9 49.4 -63.0 -42.4 -16.7 -32.8 22.4 78 79 A L H X>S+ 0 0 2 -4,-2.5 4,-2.3 1,-0.2 5,-0.7 0.939 114.0 46.0 -58.6 -46.3 -19.1 -29.8 22.5 79 80 A D H <5S+ 0 0 95 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.871 110.3 53.7 -65.9 -36.7 -21.2 -31.6 25.1 80 81 A D H <5S+ 0 0 111 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.750 122.3 28.7 -66.5 -28.8 -18.1 -32.6 27.2 81 82 A T H <5S- 0 0 47 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.596 99.3-120.1-109.2 -19.4 -17.0 -28.9 27.3 82 83 A G T <5 + 0 0 44 -4,-2.3 -3,-0.2 1,-0.3 -4,-0.1 0.544 59.3 154.9 80.3 7.2 -20.1 -26.8 27.1 83 84 A M < - 0 0 4 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.393 30.3-146.2 -69.7 146.7 -18.7 -25.2 23.9 84 85 A K B -c 49 0A 115 -36,-2.1 -34,-2.3 -2,-0.1 45,-0.1 -0.643 11.3-139.7-104.9 167.6 -21.1 -23.7 21.4 85 86 A V + 0 0 6 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.817 29.9 164.9-126.5 87.9 -21.1 -23.4 17.6 86 87 A P + 0 0 19 0, 0.0 45,-1.7 0, 0.0 46,-1.5 0.697 63.1 24.3 -81.9 -18.6 -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 -0.995 57.3 179.5-147.6 146.5 -21.4 -19.7 13.2 88 89 A A E -gh 52 133C 0 44,-1.6 46,-2.2 -2,-0.3 2,-0.3 -0.928 6.8-176.0-141.4 170.0 -20.6 -22.0 10.3 89 90 A T E -gh 53 134C 4 -37,-2.2 -35,-1.6 -2,-0.3 2,-0.4 -0.928 24.6-105.3-157.3 172.8 -19.6 -21.5 6.7 90 91 A T - 0 0 9 44,-0.6 2,-1.1 -2,-0.3 46,-0.3 -0.885 22.9-127.9-110.1 141.9 -18.8 -23.3 3.4 91 92 A N + 0 0 10 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.782 42.3 155.7 -87.6 102.1 -15.4 -23.9 1.9 92 93 A L + 0 0 16 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.124 66.1 53.4-112.7 34.8 -16.0 -22.5 -1.7 93 94 A F S S+ 0 0 34 45,-0.1 -1,-0.1 46,-0.1 8,-0.1 0.634 89.4 60.9-140.9 -26.4 -12.2 -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 0.917 82.5 78.9 -79.8 -47.0 -9.9 -24.8 -1.6 95 96 A H S > S- 0 0 67 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.411 84.6-123.6 -66.2 140.8 -11.0 -27.5 -4.1 96 97 A P G > S+ 0 0 94 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.729 106.3 74.4 -55.5 -23.6 -9.7 -26.8 -7.7 97 98 A V G 3 S+ 0 0 50 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.817 94.3 53.7 -58.3 -28.2 -13.3 -26.9 -9.0 98 99 A F G X S+ 0 0 0 -3,-2.4 3,-2.1 1,-0.2 -1,-0.3 0.194 70.6 119.7 -91.3 20.4 -13.7 -23.4 -7.4 99 100 A K T < S+ 0 0 146 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.743 86.4 31.8 -62.1 -24.5 -10.6 -22.0 -9.2 100 101 A D T 3 S- 0 0 30 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.203 131.5 -74.9-109.2 13.0 -12.8 -19.3 -10.9 101 102 A G < - 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