==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 10-OCT-12 4HHL . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP. SK; . AUTHOR H.BEN HLIMA,J.RIGUET,R.HASER,N.AGHAJARI . 771 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29306.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 540 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.6 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 43 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 294 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 6 4 2 0 2 2 3 1 1 3 0 0 0 0 2 0 0 2 2 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 8 4 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 . 3 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 1 1 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 0 171 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-166.0 8.2 36.3 -8.6 2 3 A Y + 0 0 48 2,-0.0 308,-0.2 312,-0.0 309,-0.1 -0.515 360.0 155.5-128.6 48.4 9.5 32.6 -9.1 3 4 A Q - 0 0 138 307,-0.1 2,-0.2 1,-0.0 43,-0.1 -0.746 37.3-133.9 -87.2 121.0 11.4 32.8 -12.4 4 5 A P - 0 0 23 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.529 24.5-177.5 -73.7 150.4 14.1 30.0 -12.7 5 6 A T > - 0 0 60 -2,-0.2 3,-2.5 1,-0.0 5,-0.4 -0.929 45.0 -99.0-140.3 160.0 17.5 31.0 -13.9 6 7 A P G > S+ 0 0 60 0, 0.0 3,-1.8 0, 0.0 42,-0.1 0.780 116.7 72.6 -57.3 -21.9 20.5 28.7 -14.6 7 8 A E G 3 S+ 0 0 138 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.744 87.2 64.9 -58.8 -21.5 21.9 29.7 -11.1 8 9 A D G < S- 0 0 40 -3,-2.5 -1,-0.3 38,-0.2 275,-0.3 0.618 102.9-136.6 -76.4 -18.0 19.2 27.5 -9.6 9 10 A R < + 0 0 108 -3,-1.8 274,-2.4 -4,-0.3 2,-0.4 0.832 37.1 170.8 66.0 36.9 20.9 24.5 -11.2 10 11 A F E -a 283 0A 1 -5,-0.4 38,-3.3 36,-0.3 39,-1.3 -0.639 7.3-177.4 -81.2 133.7 17.7 22.9 -12.5 11 12 A T E -ab 284 49A 0 272,-2.1 274,-2.7 -2,-0.4 2,-0.3 -0.905 11.6-160.1-130.9 157.2 18.2 19.9 -14.8 12 13 A F E -ab 285 50A 0 37,-1.3 39,-1.8 -2,-0.3 274,-0.2 -0.998 23.5-117.3-135.9 143.8 16.0 17.6 -16.8 13 14 A G E >> - b 0 51A 0 272,-1.5 3,-1.6 -2,-0.3 4,-0.8 -0.465 24.4-130.2 -72.4 140.3 16.4 14.1 -18.3 14 15 A L H 3> S+ 0 0 9 37,-2.3 4,-1.1 1,-0.3 -1,-0.1 0.845 109.9 58.5 -55.8 -33.0 16.0 14.2 -22.1 15 16 A W H 34 S+ 0 0 37 36,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.440 96.7 65.5 -76.1 -5.2 13.6 11.3 -21.7 16 17 A T H X4 S+ 0 0 0 -3,-1.6 3,-1.9 2,-0.2 -2,-0.2 0.938 114.6 23.3 -81.8 -76.7 11.3 13.4 -19.5 17 18 A V H 3< S+ 0 0 3 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.725 125.1 59.5 -59.6 -23.0 10.1 16.2 -21.8 18 19 A G T 3< S+ 0 0 18 -4,-1.1 15,-0.4 -5,-0.3 -1,-0.3 0.469 73.1 125.1 -82.9 -5.3 10.9 13.7 -24.6 19 20 A W < - 0 0 58 -3,-1.9 -3,-0.1 1,-0.2 -4,-0.0 -0.392 51.6-154.2 -56.5 123.3 8.5 11.0 -23.3 20 21 A Q - 0 0 58 -2,-0.1 10,-2.0 2,-0.1 9,-1.8 0.516 37.8-111.5 -81.4 -4.5 6.2 10.1 -26.2 21 22 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.2 270,-0.1 0.557 62.4 151.4 86.3 14.7 3.3 8.9 -23.9 22 23 A R + 0 0 146 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.631 18.8 174.1 -78.2 124.4 3.4 5.2 -24.7 23 24 A D - 0 0 60 3,-1.6 3,-0.3 -2,-0.4 5,-0.0 -0.630 48.8 -90.6-122.7-178.5 2.2 3.3 -21.7 24 25 A P S S+ 0 0 122 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.810 128.2 31.1 -71.4 -21.5 1.5 -0.5 -21.2 25 26 A F S S+ 0 0 199 2,-0.1 2,-0.3 1,-0.0 -3,-0.0 0.443 120.6 53.8-108.2 -0.9 -2.2 -0.0 -22.2 26 27 A G S S- 0 0 15 -3,-0.3 -3,-1.6 -5,-0.0 3,-0.1 -0.948 71.0-123.2-141.6 149.7 -1.8 2.8 -24.7 27 28 A D - 0 0 131 -2,-0.3 -4,-0.1 -5,-0.2 2,-0.1 -0.316 54.3 -68.9 -80.1 172.5 0.1 3.9 -27.8 28 29 A A - 0 0 38 -6,-0.1 -7,-0.2 1,-0.1 -1,-0.2 -0.327 38.4-171.0 -60.5 136.5 2.3 7.0 -28.1 29 30 A T + 0 0 64 -9,-1.8 -8,-0.2 -3,-0.1 -1,-0.1 0.464 68.0 48.2-107.0 -11.4 0.3 10.3 -28.0 30 31 A R S S- 0 0 15 -10,-2.0 3,-0.1 264,-0.1 -8,-0.1 -0.966 84.7-109.4-128.4 150.5 3.2 12.7 -29.0 31 32 A P - 0 0 110 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 -0.353 50.7 -80.1 -71.1 156.6 5.8 12.6 -31.7 32 33 A A - 0 0 77 1,-0.1 2,-0.5 -2,-0.1 -13,-0.1 -0.265 46.6-131.1 -53.9 140.1 9.5 12.0 -30.9 33 34 A L - 0 0 33 -15,-0.4 -1,-0.1 -19,-0.1 -15,-0.1 -0.885 13.5-124.5-100.4 128.2 11.3 15.1 -29.6 34 35 A D >> - 0 0 58 -2,-0.5 4,-2.2 1,-0.1 3,-0.5 -0.498 16.9-134.6 -63.7 125.8 14.7 16.1 -31.1 35 36 A P H 3> S+ 0 0 35 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.856 107.6 56.8 -52.9 -30.4 17.3 16.3 -28.2 36 37 A V H 3> S+ 0 0 16 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.894 106.6 47.7 -68.3 -39.0 18.5 19.6 -29.7 37 38 A E H <> S+ 0 0 58 -3,-0.5 4,-2.7 2,-0.2 5,-0.3 0.887 110.6 53.3 -67.1 -40.9 14.9 21.0 -29.5 38 39 A A H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.938 110.4 46.4 -57.2 -51.6 14.8 19.8 -25.8 39 40 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.921 115.1 47.4 -56.2 -51.0 18.1 21.6 -25.0 40 41 A Q H X S+ 0 0 79 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.934 115.3 42.2 -57.6 -48.0 16.9 24.8 -26.7 41 42 A R H X S+ 0 0 92 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.885 114.3 51.0 -74.0 -37.0 13.4 24.9 -25.1 42 43 A L H <>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.3 4,-0.5 0.897 109.2 51.8 -66.5 -34.9 14.7 24.0 -21.6 43 44 A A H ><5S+ 0 0 34 -4,-2.0 3,-1.5 -5,-0.3 -1,-0.2 0.931 107.1 53.5 -65.1 -39.4 17.3 26.7 -21.8 44 45 A E H 3<5S+ 0 0 134 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.798 106.0 53.4 -61.9 -30.3 14.5 29.1 -22.8 45 46 A L T 3<5S- 0 0 53 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.490 126.5 -99.4 -81.6 -6.8 12.6 28.0 -19.6 46 47 A G T < 5 + 0 0 9 -3,-1.5 -36,-0.3 -4,-0.5 -38,-0.2 0.579 68.4 154.4 98.2 10.1 15.6 28.8 -17.4 47 48 A A < - 0 0 3 -5,-2.5 -1,-0.2 -6,-0.1 -36,-0.2 -0.279 38.5-147.8 -61.7 159.3 17.1 25.3 -17.0 48 49 A Y - 0 0 61 -38,-3.3 36,-2.1 1,-0.3 2,-0.3 0.660 66.0 -31.4 -98.6 -27.0 20.8 24.8 -16.2 49 50 A G E -bc 11 84A 0 -39,-1.3 -37,-1.3 34,-0.3 -1,-0.3 -0.980 52.6-114.8-177.0-178.4 21.4 21.5 -18.0 50 51 A V E -b 12 0A 0 34,-2.3 37,-0.5 -2,-0.3 2,-0.3 -0.869 14.1-148.0-136.4 161.7 20.2 18.1 -19.2 51 52 A T E -bc 13 87A 0 -39,-1.8 -37,-2.3 -2,-0.3 2,-0.3 -0.862 17.0-167.1-126.8 166.3 20.9 14.5 -18.5 52 53 A F E - c 0 88A 0 35,-0.9 37,-2.0 -2,-0.3 2,-0.3 -0.997 25.5-132.4-152.7 153.4 20.7 11.4 -20.8 53 54 A H E >> - c 0 89A 16 -2,-0.3 3,-1.9 35,-0.2 4,-0.9 -0.799 45.6-109.9 -89.6 149.1 20.7 7.6 -21.1 54 55 A D H >> S+ 0 0 10 35,-1.6 4,-2.8 -2,-0.3 3,-1.1 0.892 119.7 51.9 -40.4 -48.0 23.1 6.5 -23.9 55 56 A D H 34 S+ 0 0 45 1,-0.3 -1,-0.3 2,-0.2 5,-0.2 0.609 99.1 63.3 -78.4 -8.6 20.1 5.5 -26.1 56 57 A D H <4 S+ 0 0 48 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.727 117.8 29.9 -77.8 -21.2 18.3 8.9 -25.7 57 58 A L H << S+ 0 0 6 -3,-1.1 -2,-0.2 -4,-0.9 -3,-0.1 0.817 126.2 36.8-106.7 -41.1 21.4 10.4 -27.5 58 59 A I S < S- 0 0 8 -4,-2.8 -1,-0.3 -5,-0.2 3,-0.1 -0.971 87.8-114.7-117.9 127.9 22.7 7.7 -29.8 59 60 A P > - 0 0 54 0, 0.0 3,-2.2 0, 0.0 -3,-0.1 -0.308 42.7 -99.2 -61.7 137.7 20.3 5.3 -31.6 60 61 A F T 3 S+ 0 0 82 1,-0.3 -5,-0.0 -5,-0.2 -6,-0.0 -0.334 111.3 19.7 -57.5 132.9 20.8 1.8 -30.4 61 62 A G T 3 S+ 0 0 70 1,-0.2 -1,-0.3 -3,-0.1 0, 0.0 0.511 87.7 162.1 85.6 2.3 23.0 -0.0 -32.9 62 63 A A < - 0 0 28 -3,-2.2 -1,-0.2 1,-0.1 -4,-0.0 -0.235 39.9-119.7 -57.8 140.0 24.5 3.2 -34.5 63 64 A S > - 0 0 71 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.289 35.3 -99.8 -61.3 168.1 27.7 2.9 -36.5 64 65 A D H > S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.870 125.4 55.0 -59.1 -37.8 30.7 4.9 -35.1 65 66 A T H > S+ 0 0 114 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 110.4 44.4 -62.2 -44.4 30.0 7.6 -37.8 66 67 A E H > S+ 0 0 80 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.873 112.1 53.3 -65.8 -42.3 26.4 7.9 -36.6 67 68 A R H X S+ 0 0 40 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.955 112.3 44.2 -58.9 -50.4 27.5 7.9 -33.0 68 69 A E H X S+ 0 0 147 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.890 113.1 51.4 -60.1 -39.0 30.0 10.7 -33.6 69 70 A A H X S+ 0 0 48 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.902 111.9 46.6 -65.2 -41.8 27.4 12.7 -35.7 70 71 A H H X S+ 0 0 62 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.928 114.1 46.7 -66.6 -44.9 24.8 12.5 -32.9 71 72 A V H X S+ 0 0 14 -4,-2.6 4,-2.6 -5,-0.2 5,-0.2 0.918 112.3 50.9 -64.7 -40.8 27.2 13.4 -30.2 72 73 A K H X S+ 0 0 143 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.921 110.5 48.0 -64.3 -44.0 28.6 16.4 -32.3 73 74 A R H X S+ 0 0 120 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.916 112.6 49.9 -62.7 -45.7 25.1 17.8 -33.0 74 75 A F H X S+ 0 0 3 -4,-2.3 4,-2.4 1,-0.2 3,-0.3 0.926 110.1 50.1 -57.3 -47.2 24.2 17.5 -29.3 75 76 A R H X S+ 0 0 102 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.853 105.8 56.5 -65.6 -33.7 27.4 19.3 -28.2 76 77 A Q H X S+ 0 0 115 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.872 108.1 47.6 -62.3 -37.1 26.7 22.1 -30.7 77 78 A A H X S+ 0 0 6 -4,-1.5 4,-2.0 -3,-0.3 6,-0.4 0.914 112.9 48.5 -68.8 -42.7 23.3 22.7 -29.0 78 79 A L H X>S+ 0 0 12 -4,-2.4 4,-2.7 1,-0.2 5,-0.9 0.955 113.6 47.1 -60.2 -50.1 24.9 22.6 -25.5 79 80 A D H <5S+ 0 0 120 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.911 111.5 50.2 -62.1 -42.4 27.6 25.0 -26.6 80 81 A A H <5S+ 0 0 84 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.896 121.8 33.6 -60.0 -38.0 25.1 27.4 -28.3 81 82 A T H <5S- 0 0 48 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.669 101.7-124.6 -95.3 -21.6 22.9 27.5 -25.3 82 83 A G T <5 + 0 0 60 -4,-2.7 -3,-0.2 1,-0.3 -4,-0.1 0.603 57.4 153.4 83.8 10.2 25.4 27.2 -22.5 83 84 A M < - 0 0 12 -5,-0.9 -1,-0.3 -6,-0.4 -34,-0.3 -0.423 31.6-145.5 -72.8 147.9 23.5 24.2 -21.1 84 85 A T E -c 49 0A 43 -36,-2.1 -34,-2.3 -2,-0.1 45,-0.1 -0.586 10.4-139.2-106.0 172.4 25.5 21.6 -19.2 85 86 A V E + 0 0 4 43,-0.4 -34,-0.2 -36,-0.2 46,-0.1 -0.859 27.6 168.2-128.7 90.6 25.3 17.8 -18.9 86 87 A P E + 0 0 19 0, 0.0 45,-1.4 0, 0.0 46,-1.4 0.646 62.1 27.3 -81.0 -14.3 25.9 17.0 -15.2 87 88 A M E -cd 51 132A 2 -37,-0.5 -35,-0.9 43,-0.2 2,-0.3 -0.999 56.9-174.8-151.5 145.9 24.8 13.4 -15.2 88 89 A A E -cd 52 133A 0 44,-1.6 46,-2.8 -2,-0.3 2,-0.3 -0.937 5.4-179.6-138.7 161.6 24.6 10.4 -17.5 89 90 A T E -cd 53 134A 6 -37,-2.0 -35,-1.6 -2,-0.3 2,-0.4 -0.940 25.4-112.0-151.5 169.1 23.2 6.9 -17.3 90 91 A T - 0 0 11 44,-0.7 2,-1.1 -2,-0.3 46,-0.3 -0.880 21.3-126.5-109.5 142.9 22.9 3.7 -19.4 91 92 A N + 0 0 13 -2,-0.4 4,-0.2 1,-0.1 -38,-0.0 -0.767 44.7 153.4 -84.4 100.3 19.7 2.2 -20.8 92 93 A L + 0 0 17 -2,-1.1 47,-0.2 44,-0.3 -1,-0.1 -0.074 63.7 55.9-117.9 35.6 19.9 -1.3 -19.6 93 94 A F S S+ 0 0 36 45,-0.1 8,-0.1 9,-0.0 -2,-0.1 0.636 87.5 64.2-136.3 -22.2 16.2 -2.0 -19.5 94 95 A T S S+ 0 0 94 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.930 81.2 79.2 -78.1 -48.6 14.4 -1.3 -22.9 95 96 A H S > S- 0 0 34 -4,-0.2 3,-2.4 1,-0.1 0, 0.0 -0.367 83.9-124.3 -66.2 142.4 15.9 -3.9 -25.2 96 97 A P G > S+ 0 0 74 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.751 106.0 74.8 -58.3 -22.5 14.4 -7.5 -24.8 97 98 A V G 3 S+ 0 0 8 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.791 95.2 50.8 -60.8 -24.8 18.0 -8.7 -24.2 98 99 A F G X S+ 0 0 2 -3,-2.4 3,-2.1 1,-0.2 -1,-0.3 0.171 72.1 117.7 -96.2 19.1 17.7 -7.2 -20.7 99 100 A K T < S+ 0 0 74 -3,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.761 83.2 37.8 -63.2 -24.5 14.4 -8.9 -19.9 100 101 A D T 3 S- 0 0 5 1,-0.5 41,-0.3 -3,-0.4 -1,-0.3 0.188 130.4 -75.3-102.6 14.7 16.0 -10.8 -17.0 101 102 A G < - 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