==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-JAN-04 1S5M . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES OLIVOCHROMOGENES; . AUTHOR T.D.FENN,D.RINGE,G.A.PETSKO . 386 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19142.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 70.5 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 . 40 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 38.6 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 1 2 0 1 1 1 1 0 1 1 0 0 0 1 0 0 1 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 1 A S 0 0 131 0, 0.0 310,-0.1 0, 0.0 309,-0.0 0.000 360.0 360.0 360.0 141.6 10.8 40.3 35.5 2 2 A Y + 0 0 50 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.799 360.0 160.2 63.0 36.4 10.9 38.9 32.0 3 3 A Q - 0 0 134 307,-0.1 -1,-0.2 304,-0.0 2,-0.1 -0.793 33.8-134.8 -93.1 118.3 14.5 37.8 32.3 4 4 A P + 0 0 11 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.394 25.4 178.0 -71.1 149.1 15.4 35.1 29.7 5 5 A T > - 0 0 64 -2,-0.1 3,-2.5 0, 0.0 5,-0.4 -0.914 47.9 -94.0-137.3 167.5 17.3 32.0 30.5 6 6 A P G > S+ 0 0 73 0, 0.0 3,-1.8 0, 0.0 42,-0.1 0.760 118.1 72.3 -58.1 -25.7 18.3 29.1 28.3 7 7 A E G 3 S+ 0 0 162 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.751 87.0 66.6 -56.1 -28.3 15.2 27.2 29.4 8 8 A D G < S- 0 0 24 -3,-2.5 -1,-0.3 38,-0.3 275,-0.1 0.534 101.4-133.8 -77.4 -6.3 13.3 29.6 27.2 9 9 A R < + 0 0 61 -3,-1.8 274,-2.5 -4,-0.2 2,-0.3 0.730 41.0 167.0 70.1 24.5 14.9 28.3 24.0 10 10 A F E +a 283 0A 0 -5,-0.4 38,-3.1 36,-0.3 39,-1.5 -0.565 7.8 177.1 -78.9 133.0 15.7 31.6 22.5 11 11 A T E -ab 284 49A 0 272,-2.1 274,-2.7 -2,-0.3 2,-0.3 -0.912 12.9-162.6-134.0 161.3 18.1 31.5 19.5 12 12 A F E -ab 285 50A 0 37,-1.2 39,-1.8 -2,-0.3 2,-0.2 -1.000 23.3-115.7-142.8 143.9 19.6 34.0 17.1 13 13 A G E >> - b 0 51A 0 272,-1.3 3,-1.9 -2,-0.3 4,-0.7 -0.460 24.4-126.5 -73.1 148.2 21.3 33.9 13.7 14 14 A L H 3> S+ 0 0 10 37,-2.6 4,-1.1 1,-0.3 -1,-0.1 0.875 112.6 58.2 -58.2 -32.3 24.9 35.0 13.6 15 15 A W H 34 S+ 0 0 39 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.447 96.9 64.8 -77.9 -3.8 23.8 37.3 10.8 16 16 A T H X4 S+ 0 0 0 -3,-1.9 3,-2.1 2,-0.2 -2,-0.1 0.927 116.2 20.3 -83.0 -77.5 21.2 39.1 13.0 17 17 A V H 3< S+ 0 0 2 -4,-0.7 -2,-0.2 1,-0.3 -3,-0.1 0.768 125.4 61.6 -62.0 -24.5 23.2 40.9 15.7 18 18 A G T 3< S+ 0 0 20 -4,-1.1 15,-0.4 -5,-0.4 -1,-0.3 0.449 72.3 125.1 -81.5 -1.3 26.1 40.5 13.2 19 19 A W < - 0 0 51 -3,-2.1 -3,-0.1 1,-0.2 -4,-0.0 -0.438 51.1-155.2 -61.7 125.6 24.4 42.6 10.6 20 20 A Q - 0 0 47 -2,-0.3 9,-2.1 9,-0.1 10,-1.9 0.539 41.4-107.8 -80.6 -6.9 26.8 45.5 9.7 21 21 A G + 0 0 0 1,-0.3 2,-0.3 7,-0.3 270,-0.1 0.558 62.6 152.3 94.3 9.8 24.0 47.7 8.5 22 22 A R + 0 0 142 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.585 16.9 170.4 -72.4 131.7 24.5 47.7 4.7 23 23 A D B > -F 26 0B 64 3,-1.8 3,-1.5 -2,-0.3 5,-0.0 -0.707 53.2 -82.1-132.8 179.9 21.1 48.3 3.0 24 24 A P T 3 S+ 0 0 107 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.704 130.9 29.0 -64.1 -14.0 20.2 49.0 -0.6 25 25 A F T 3 S+ 0 0 195 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.076 116.7 63.1-128.8 20.6 21.1 52.7 -0.2 26 26 A G B < -F 23 0B 15 -3,-1.5 -3,-1.8 0, 0.0 3,-0.1 -0.995 64.5-128.1-157.1 144.6 23.7 52.6 2.5 27 27 A D - 0 0 137 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.264 56.2 -67.7 -79.7 168.3 27.1 51.5 3.6 28 28 A A - 0 0 37 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.306 36.9-171.0 -56.9 140.9 27.9 49.6 6.8 29 29 A T S S+ 0 0 64 -9,-2.1 -8,-0.2 -3,-0.1 -1,-0.1 0.467 70.3 42.7-108.2 -8.2 27.4 51.4 10.1 30 30 A R S S- 0 0 15 -10,-1.9 -1,-0.1 264,-0.1 -8,-0.1 -0.966 85.2-106.5-136.3 154.0 28.9 48.8 12.4 31 31 A P - 0 0 108 0, 0.0 -2,-0.1 0, 0.0 -10,-0.0 -0.362 47.8 -85.7 -72.8 158.8 32.0 46.6 12.2 32 32 A A - 0 0 73 1,-0.1 2,-0.4 -2,-0.1 -13,-0.1 -0.333 45.4-131.8 -58.1 143.7 31.9 42.9 11.5 33 33 A L - 0 0 44 -15,-0.4 -1,-0.1 -19,-0.1 -15,-0.1 -0.820 11.9-122.4-101.9 138.4 31.4 40.8 14.7 34 34 A D >> - 0 0 61 -2,-0.4 4,-2.0 1,-0.1 3,-0.8 -0.651 20.3-131.4 -72.5 128.2 33.4 37.8 15.5 35 35 A P H 3> S+ 0 0 23 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.810 108.5 59.1 -48.8 -36.8 31.1 34.7 15.9 36 36 A V H 3> S+ 0 0 31 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.908 104.6 48.5 -60.2 -43.8 32.9 34.0 19.2 37 37 A E H <> S+ 0 0 74 -3,-0.8 4,-2.9 1,-0.2 5,-0.3 0.914 110.6 51.5 -62.1 -43.4 31.9 37.4 20.5 38 38 A T H X S+ 0 0 2 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.929 108.9 49.8 -59.3 -46.6 28.3 36.8 19.4 39 39 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.945 114.8 45.2 -57.5 -46.1 28.1 33.5 21.2 40 40 A Q H X S+ 0 0 72 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.916 115.0 45.6 -63.4 -45.9 29.5 35.0 24.4 41 41 A R H X S+ 0 0 67 -4,-2.9 4,-1.5 2,-0.2 -1,-0.2 0.932 114.3 47.9 -69.0 -42.8 27.3 38.1 24.4 42 42 A L H X>S+ 0 0 0 -4,-2.7 5,-2.4 -5,-0.3 4,-0.6 0.908 109.9 53.0 -65.2 -39.7 24.1 36.2 23.5 43 43 A A H ><5S+ 0 0 30 -4,-2.2 3,-1.5 -5,-0.3 -1,-0.2 0.936 107.7 51.6 -58.0 -45.1 24.8 33.6 26.3 44 44 A E H 3<5S+ 0 0 133 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.822 106.6 54.7 -63.4 -31.2 25.2 36.5 28.8 45 45 A L H 3<5S- 0 0 42 -4,-1.5 -1,-0.3 -3,-0.1 -2,-0.2 0.528 126.5 -99.1 -77.5 -9.0 21.8 37.9 27.7 46 46 A G T <<5 + 0 0 7 -3,-1.5 -36,-0.3 -4,-0.6 -38,-0.3 0.579 68.7 153.3 103.7 8.8 20.1 34.5 28.4 47 47 A A < - 0 0 4 -5,-2.4 -1,-0.2 -6,-0.1 -36,-0.2 -0.293 39.0-148.4 -67.3 158.2 20.0 33.0 24.9 48 48 A H - 0 0 57 -38,-3.1 36,-2.2 1,-0.2 2,-0.3 0.673 66.2 -30.8 -93.8 -29.9 19.9 29.2 24.4 49 49 A G E -bc 11 84A 0 -39,-1.5 -37,-1.2 34,-0.3 2,-0.3 -0.983 50.8-115.2-173.8-179.4 21.7 29.0 21.1 50 50 A V E -b 12 0A 0 34,-2.4 37,-0.4 -2,-0.3 2,-0.3 -0.935 14.8-149.9-133.9 160.1 22.7 30.4 17.7 51 51 A T E -b 13 0A 0 -39,-1.8 -37,-2.6 -2,-0.3 2,-0.3 -0.814 16.3-167.3-125.8 164.7 22.2 29.6 14.1 52 52 A F E -g 88 0C 0 35,-0.7 37,-2.2 -2,-0.3 2,-0.3 -1.000 25.5-133.0-153.2 149.9 24.3 30.2 11.0 53 53 A H E >> -g 89 0C 15 -2,-0.3 3,-1.8 35,-0.2 4,-1.3 -0.795 44.2-111.1 -84.7 149.6 24.7 30.2 7.3 54 54 A D H >> S+ 0 0 13 35,-1.5 4,-2.6 -2,-0.3 3,-0.8 0.892 118.6 50.5 -37.4 -54.1 27.9 28.5 6.1 55 55 A D H 34 S+ 0 0 39 1,-0.3 5,-0.3 2,-0.2 -1,-0.3 0.546 102.0 60.2 -79.8 -6.7 29.3 31.8 5.0 56 56 A D H <4 S+ 0 0 51 -3,-1.8 -1,-0.3 3,-0.1 -2,-0.2 0.780 115.6 34.3 -77.9 -33.9 28.6 33.5 8.3 57 57 A L H << S+ 0 0 3 -4,-1.3 -2,-0.2 -3,-0.8 -3,-0.1 0.834 130.4 29.2 -87.8 -42.1 30.8 31.0 10.1 58 58 A I S < S- 0 0 8 -4,-2.6 -1,-0.3 -5,-0.2 3,-0.1 -0.981 92.2-116.6-122.7 117.1 33.5 30.4 7.5 59 59 A P > - 0 0 63 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.262 44.4 -93.4 -54.4 137.2 34.2 33.3 5.0 60 60 A F T 3 S+ 0 0 92 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.296 111.6 21.8 -50.4 139.1 33.4 32.3 1.5 61 61 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 -3,-0.1 2,-0.0 0.556 84.6 159.3 78.2 12.8 36.4 30.9 -0.3 62 62 A S < - 0 0 22 -3,-1.6 -1,-0.2 -4,-0.1 2,-0.1 -0.321 41.8-117.1 -65.9 145.2 38.3 29.9 2.8 63 63 A S > - 0 0 52 1,-0.1 4,-3.3 -2,-0.0 5,-0.2 -0.350 33.2-100.7 -78.4 168.2 41.0 27.3 2.4 64 64 A D H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.881 123.8 51.0 -60.1 -39.2 40.5 24.0 4.3 65 65 A T H > S+ 0 0 102 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.918 112.2 46.1 -62.5 -48.8 43.0 25.2 7.1 66 66 A E H > S+ 0 0 97 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.924 111.7 53.3 -61.3 -45.8 41.1 28.5 7.5 67 67 A R H X S+ 0 0 39 -4,-3.3 4,-2.4 1,-0.2 -2,-0.2 0.937 108.6 47.8 -52.2 -53.0 37.8 26.7 7.6 68 68 A E H X S+ 0 0 101 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.881 111.3 52.4 -59.6 -41.0 38.9 24.3 10.3 69 69 A S H X S+ 0 0 54 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.928 109.4 47.7 -58.9 -48.9 40.2 27.2 12.4 70 70 A H H X S+ 0 0 56 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.928 114.2 47.9 -60.8 -40.3 37.0 29.2 12.2 71 71 A I H X S+ 0 0 21 -4,-2.4 4,-3.0 -5,-0.2 5,-0.3 0.958 110.5 51.0 -67.2 -47.5 35.0 26.1 13.1 72 72 A K H X S+ 0 0 113 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.914 109.5 48.7 -56.6 -47.8 37.3 25.2 16.1 73 73 A R H X S+ 0 0 88 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.894 114.4 48.1 -60.4 -37.1 37.1 28.7 17.6 74 74 A F H X S+ 0 0 1 -4,-1.7 4,-2.5 -5,-0.2 5,-0.2 0.942 111.0 48.4 -70.5 -47.6 33.3 28.6 17.3 75 75 A R H X S+ 0 0 72 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.898 109.6 54.3 -59.5 -39.7 32.9 25.2 18.8 76 76 A Q H X S+ 0 0 106 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.903 109.5 47.4 -61.2 -39.0 35.2 26.3 21.7 77 77 A A H X S+ 0 0 6 -4,-1.8 4,-1.6 2,-0.2 6,-0.3 0.897 113.2 47.8 -66.7 -42.8 32.9 29.2 22.3 78 78 A L H X>S+ 0 0 10 -4,-2.5 4,-1.9 1,-0.2 5,-0.7 0.918 113.1 48.7 -58.8 -46.8 29.8 27.0 22.2 79 79 A D H <5S+ 0 0 124 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.909 111.0 50.2 -66.3 -38.0 31.4 24.5 24.5 80 80 A A H <5S+ 0 0 79 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.819 120.6 33.3 -68.7 -35.9 32.5 27.2 27.0 81 81 A T H <5S- 0 0 42 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.609 101.2-121.0 -95.9 -18.4 29.0 28.9 27.2 82 82 A G T <5 + 0 0 55 -4,-1.9 2,-0.2 1,-0.3 -3,-0.2 0.597 58.7 154.9 75.2 14.6 26.7 25.9 26.8 83 83 A M < - 0 0 12 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.476 29.8-147.1 -71.4 141.5 25.1 27.6 23.8 84 84 A T B -c 49 0A 47 -36,-2.2 -34,-2.4 -2,-0.2 45,-0.1 -0.539 12.8-139.1-107.1 168.7 23.6 25.2 21.2 85 85 A V + 0 0 3 43,-0.5 -34,-0.1 -36,-0.2 -36,-0.1 -0.814 29.0 164.7-126.9 87.1 23.2 25.2 17.5 86 86 A P + 0 0 20 0, 0.0 45,-1.6 0, 0.0 46,-1.4 0.654 64.2 24.1 -82.8 -12.8 19.7 23.9 16.7 87 87 A M E + h 0 132C 2 -37,-0.4 -35,-0.7 43,-0.2 2,-0.3 -0.994 58.4 179.5-150.0 146.9 19.5 25.1 13.1 88 88 A A E -gh 52 133C 0 44,-1.5 46,-2.3 -2,-0.3 2,-0.3 -0.939 5.4-174.9-142.7 171.2 21.8 25.9 10.2 89 89 A T E -gh 53 134C 6 -37,-2.2 -35,-1.5 -2,-0.3 2,-0.4 -0.918 23.9-107.3-158.6 170.3 21.4 27.0 6.6 90 90 A T - 0 0 9 44,-0.7 2,-1.1 -2,-0.3 46,-0.3 -0.883 23.7-126.2-108.8 143.4 23.3 27.7 3.4 91 91 A N + 0 0 11 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.788 43.3 155.1 -88.0 101.2 24.0 31.1 1.8 92 92 A L + 0 0 15 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.180 65.9 53.8-112.3 35.5 22.6 30.6 -1.7 93 93 A F S S+ 0 0 36 45,-0.1 8,-0.1 46,-0.1 -1,-0.1 0.640 88.7 60.9-141.5 -28.8 22.0 34.3 -2.2 94 94 A T S S+ 0 0 94 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.923 82.5 79.9 -78.4 -47.3 24.9 36.7 -1.6 95 95 A H S > S- 0 0 68 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.387 84.2-123.8 -65.1 141.8 27.5 35.6 -4.1 96 96 A P G > S+ 0 0 90 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.740 106.3 73.4 -57.2 -22.8 26.9 36.9 -7.7 97 97 A V G 3 S+ 0 0 51 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.829 94.6 54.8 -59.0 -31.3 26.9 33.3 -9.0 98 98 A F G X S+ 0 0 1 -3,-2.4 3,-2.2 1,-0.2 -1,-0.3 0.184 70.2 119.2 -89.6 19.1 23.5 33.0 -7.4 99 99 A K T < S+ 0 0 148 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.752 86.5 31.3 -60.5 -26.3 22.0 36.0 -9.2 100 100 A D T 3 S- 0 0 31 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.174 131.0 -74.8-110.3 13.6 19.4 33.8 -10.9 101 101 A G < - 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