==== 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 1S5N . 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) . 19232.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 273 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 8.8 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 . 148 38.3 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 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 . 2 1 4 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 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 0 0 0 0 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 1 A S 0 0 125 0, 0.0 310,-0.1 0, 0.0 306,-0.0 0.000 360.0 360.0 360.0 146.1 11.1 40.4 35.4 2 2 A Y + 0 0 50 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.850 360.0 164.6 58.1 39.2 10.9 38.9 32.0 3 3 A Q - 0 0 132 307,-0.1 -1,-0.2 304,-0.0 2,-0.1 -0.770 31.1-135.2 -92.6 118.9 14.5 37.7 32.2 4 4 A P - 0 0 10 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.457 24.3-178.8 -71.1 149.0 15.3 35.1 29.6 5 5 A T > - 0 0 61 -2,-0.1 3,-2.5 1,-0.0 5,-0.4 -0.905 46.3 -95.8-137.3 166.9 17.2 31.9 30.4 6 6 A P G > S+ 0 0 74 0, 0.0 3,-1.7 0, 0.0 42,-0.1 0.755 118.2 72.1 -58.2 -24.0 18.3 29.0 28.2 7 7 A E G 3 S+ 0 0 161 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.755 86.9 65.9 -55.9 -29.1 15.2 27.1 29.3 8 8 A D G < S- 0 0 22 -3,-2.5 -1,-0.3 38,-0.2 275,-0.1 0.533 101.2-133.7 -80.0 -6.5 13.3 29.5 27.1 9 9 A R < + 0 0 58 -3,-1.7 274,-2.8 -4,-0.2 2,-0.4 0.735 41.4 165.8 67.4 25.7 14.9 28.2 23.9 10 10 A F E +a 283 0A 0 -5,-0.4 38,-3.2 36,-0.3 39,-1.5 -0.581 9.1 178.0 -78.0 133.1 15.7 31.6 22.3 11 11 A T E -ab 284 49A 0 272,-2.3 274,-2.8 -2,-0.4 2,-0.3 -0.902 12.7-163.0-133.6 160.1 18.1 31.5 19.4 12 12 A F E -ab 285 50A 0 37,-1.1 39,-1.8 -2,-0.3 2,-0.2 -0.999 22.7-116.4-142.4 143.2 19.6 34.0 17.0 13 13 A G E >> - b 0 51A 0 272,-1.2 3,-1.9 -2,-0.3 4,-0.7 -0.485 23.7-126.1 -72.6 147.7 21.4 33.9 13.7 14 14 A L H 3> S+ 0 0 10 37,-2.5 4,-1.1 1,-0.3 -1,-0.1 0.872 112.9 57.6 -55.7 -34.5 25.0 35.0 13.5 15 15 A W H 34 S+ 0 0 37 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.436 97.5 64.1 -78.2 -3.0 23.8 37.3 10.7 16 16 A T H X4 S+ 0 0 0 -3,-1.9 3,-2.1 2,-0.2 -2,-0.1 0.924 116.4 20.7 -85.5 -76.4 21.2 39.1 12.9 17 17 A V H 3< S+ 0 0 2 -4,-0.7 -2,-0.2 1,-0.3 -3,-0.1 0.759 125.4 61.1 -60.2 -25.8 23.2 40.8 15.6 18 18 A G T 3< S+ 0 0 21 -4,-1.1 15,-0.3 -5,-0.4 2,-0.3 0.413 72.6 125.3 -85.0 2.7 26.1 40.5 13.2 19 19 A W < - 0 0 55 -3,-2.1 -3,-0.1 1,-0.2 -4,-0.0 -0.454 51.4-154.3 -62.9 124.1 24.4 42.6 10.5 20 20 A Q - 0 0 47 -2,-0.3 9,-2.2 9,-0.1 10,-2.0 0.534 41.7-106.4 -80.2 -6.3 26.8 45.5 9.6 21 21 A G + 0 0 0 1,-0.3 2,-0.2 7,-0.3 270,-0.1 0.534 62.9 152.8 96.8 8.2 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 -0.538 15.8 167.8 -69.3 134.6 24.4 47.7 4.7 23 23 A D B > -J 26 0B 64 3,-1.7 3,-1.6 -2,-0.2 5,-0.0 -0.757 54.1 -80.8-136.9 178.6 21.0 48.3 3.0 24 24 A P T 3 S+ 0 0 111 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.690 132.1 27.3 -60.6 -18.1 20.1 49.2 -0.7 25 25 A F T 3 S+ 0 0 200 2,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.047 116.5 68.4-125.0 18.0 21.0 52.8 -0.1 26 26 A G B < -J 23 0B 14 -3,-1.6 -3,-1.7 0, 0.0 3,-0.1 -0.995 61.7-134.8-153.2 139.5 23.6 52.5 2.6 27 27 A D - 0 0 137 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.307 56.7 -66.1 -81.6 169.9 27.1 51.5 3.6 28 28 A A - 0 0 38 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.294 37.8-171.9 -61.9 141.9 27.8 49.6 6.8 29 29 A T S S+ 0 0 63 -9,-2.2 -8,-0.2 1,-0.1 -1,-0.1 0.496 70.1 42.5-107.8 -7.3 27.3 51.4 10.0 30 30 A R S S- 0 0 17 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.965 84.4-107.4-137.0 154.3 28.9 48.7 12.3 31 31 A P - 0 0 109 0, 0.0 -2,-0.1 0, 0.0 -10,-0.0 -0.356 47.1 -87.6 -74.8 159.0 32.0 46.6 12.2 32 32 A A - 0 0 73 -2,-0.1 2,-0.4 1,-0.1 -13,-0.1 -0.349 43.9-130.7 -59.3 145.7 31.8 42.8 11.6 33 33 A L - 0 0 42 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.1 -0.817 11.9-122.0-101.2 138.3 31.4 40.8 14.7 34 34 A D >> - 0 0 64 -2,-0.4 4,-2.1 1,-0.1 3,-0.8 -0.654 22.0-131.1 -69.4 128.8 33.5 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 0.819 108.4 59.2 -52.5 -33.2 31.2 34.8 15.9 36 36 A V H 3> S+ 0 0 22 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.906 104.5 49.0 -60.0 -45.5 32.9 34.0 19.2 37 37 A E H <> S+ 0 0 67 -3,-0.8 4,-2.9 1,-0.2 5,-0.3 0.919 110.7 51.4 -59.2 -45.7 31.9 37.4 20.5 38 38 A T H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.939 108.4 50.0 -58.9 -44.6 28.4 36.8 19.4 39 39 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.936 114.3 45.9 -59.8 -47.0 28.1 33.5 21.1 40 40 A Q H X S+ 0 0 72 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.922 114.6 45.8 -63.5 -43.4 29.5 35.0 24.4 41 41 A R H X S+ 0 0 70 -4,-2.9 4,-1.4 2,-0.2 -2,-0.2 0.895 114.0 48.2 -68.9 -42.3 27.2 38.1 24.3 42 42 A L H X>S+ 0 0 0 -4,-2.7 5,-2.5 -5,-0.3 4,-0.6 0.917 109.9 52.7 -65.5 -39.5 24.1 36.1 23.5 43 43 A A H ><5S+ 0 0 30 -4,-2.3 3,-1.5 -5,-0.3 -2,-0.2 0.930 108.1 51.5 -58.3 -43.8 24.9 33.6 26.2 44 44 A E H 3<5S+ 0 0 131 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.812 106.4 54.2 -62.6 -33.0 25.2 36.5 28.7 45 45 A L H 3<5S- 0 0 45 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.532 125.8 -99.6 -78.4 -8.3 21.8 37.8 27.6 46 46 A G T <<5 + 0 0 8 -3,-1.5 -36,-0.3 -4,-0.6 -38,-0.2 0.569 67.7 154.3 101.4 10.2 20.1 34.4 28.3 47 47 A A < - 0 0 4 -5,-2.5 -1,-0.2 -6,-0.1 -36,-0.2 -0.286 39.0-147.5 -67.8 159.1 19.9 32.9 24.8 48 48 A H - 0 0 53 -38,-3.2 36,-2.0 1,-0.2 2,-0.3 0.707 67.3 -30.6 -92.1 -34.2 19.8 29.2 24.3 49 49 A G E -bc 11 84A 0 -39,-1.5 -37,-1.1 34,-0.3 2,-0.3 -0.974 51.4-117.5-171.4-178.9 21.7 29.0 21.0 50 50 A V E -b 12 0A 0 34,-2.5 37,-0.5 -2,-0.3 2,-0.3 -0.900 14.7-151.2-133.2 166.3 22.7 30.4 17.7 51 51 A T E -bc 13 87A 0 -39,-1.8 -37,-2.5 -2,-0.3 2,-0.3 -0.850 14.3-167.7-134.6 166.8 22.3 29.6 14.1 52 52 A F E - c 0 88A 0 35,-0.6 37,-2.3 -2,-0.3 2,-0.4 -0.998 25.4-129.1-154.5 150.5 24.4 30.3 11.0 53 53 A H E >> - c 0 89A 16 -2,-0.3 3,-2.0 35,-0.2 4,-1.4 -0.791 44.5-110.7 -83.2 149.5 24.7 30.3 7.2 54 54 A D H >> S+ 0 0 14 35,-1.6 4,-2.6 -2,-0.4 3,-0.8 0.895 119.1 49.7 -37.1 -54.0 27.8 28.5 6.1 55 55 A D H 34 S+ 0 0 42 1,-0.3 5,-0.4 2,-0.2 -1,-0.3 0.526 102.8 59.9 -82.9 -2.0 29.3 31.8 4.9 56 56 A D H <4 S+ 0 0 50 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.765 115.0 35.3 -81.1 -33.6 28.6 33.6 8.2 57 57 A L H << S+ 0 0 3 -4,-1.4 -2,-0.2 -3,-0.8 -3,-0.1 0.843 130.2 28.5 -88.2 -40.1 30.8 31.1 10.1 58 58 A I S < S- 0 0 8 -4,-2.6 -1,-0.3 -5,-0.3 3,-0.1 -0.988 93.1-115.0-123.8 117.6 33.5 30.4 7.5 59 59 A P > - 0 0 64 0, 0.0 3,-1.8 0, 0.0 -3,-0.1 -0.238 44.8 -92.7 -53.3 140.0 34.3 33.3 5.0 60 60 A F T 3 S+ 0 0 96 -5,-0.4 -5,-0.0 1,-0.2 -6,-0.0 -0.258 111.0 20.6 -52.2 137.6 33.4 32.3 1.5 61 61 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.2 -3,-0.1 -6,-0.0 0.488 85.4 160.9 82.3 4.5 36.3 30.8 -0.4 62 62 A S < - 0 0 20 -3,-1.8 -1,-0.2 1,-0.1 2,-0.0 -0.249 41.5-114.4 -58.4 146.4 38.3 29.8 2.8 63 63 A S > - 0 0 50 1,-0.1 4,-3.2 4,-0.0 5,-0.2 -0.285 32.7-102.6 -73.1 166.2 41.0 27.2 2.4 64 64 A D H > S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.930 124.1 49.9 -60.7 -40.8 40.5 23.9 4.2 65 65 A T H > S+ 0 0 103 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.945 112.3 46.6 -59.4 -51.2 42.9 25.0 7.0 66 66 A E H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.902 111.3 52.7 -61.5 -42.2 41.2 28.4 7.4 67 67 A R H X S+ 0 0 43 -4,-3.2 4,-2.5 1,-0.2 5,-0.2 0.934 108.3 49.8 -56.4 -48.5 37.8 26.6 7.5 68 68 A E H X S+ 0 0 102 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.909 109.6 52.1 -65.0 -37.9 38.9 24.3 10.2 69 69 A S H X S+ 0 0 52 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.920 109.0 48.3 -63.7 -43.6 40.2 27.2 12.3 70 70 A H H X S+ 0 0 55 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.909 113.9 48.3 -64.7 -42.7 37.0 29.1 12.2 71 71 A I H X S+ 0 0 14 -4,-2.5 4,-3.0 -5,-0.2 5,-0.3 0.944 110.0 52.2 -61.7 -47.0 35.0 26.0 13.1 72 72 A K H X S+ 0 0 128 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.917 109.7 46.3 -55.8 -49.9 37.3 25.2 16.0 73 73 A R H X S+ 0 0 80 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.892 113.5 50.5 -63.9 -36.2 37.1 28.6 17.6 74 74 A F H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 3,-0.3 0.923 111.2 47.3 -64.2 -48.5 33.3 28.6 17.2 75 75 A R H X S+ 0 0 81 -4,-3.0 4,-3.0 1,-0.2 5,-0.2 0.897 109.3 56.8 -58.2 -38.8 33.0 25.1 18.8 76 76 A Q H X S+ 0 0 135 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.884 110.1 43.6 -56.0 -44.8 35.4 26.4 21.6 77 77 A A H X S+ 0 0 4 -4,-1.7 4,-1.8 -3,-0.3 6,-0.3 0.864 113.7 49.8 -70.9 -43.8 32.9 29.2 22.3 78 78 A L H X>S+ 0 0 9 -4,-2.5 4,-1.9 1,-0.2 5,-0.7 0.924 112.6 48.2 -59.1 -46.2 29.8 27.0 22.2 79 79 A D H <5S+ 0 0 126 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.917 111.6 49.7 -65.3 -37.7 31.4 24.5 24.5 80 80 A A H <5S+ 0 0 86 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.849 120.8 33.6 -67.4 -36.9 32.5 27.2 27.0 81 81 A T H <5S- 0 0 52 -4,-1.8 -1,-0.2 2,-0.1 -2,-0.2 0.630 102.0-122.0 -93.9 -20.6 29.1 28.9 27.2 82 82 A G T <5 + 0 0 56 -4,-1.9 -3,-0.2 1,-0.3 2,-0.1 0.570 57.8 155.3 73.7 18.8 26.8 25.9 26.8 83 83 A M < - 0 0 14 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.459 30.0-146.2 -73.1 144.1 25.2 27.6 23.8 84 84 A T E -c 49 0A 49 -36,-2.0 -34,-2.5 -2,-0.1 45,-0.1 -0.582 12.8-139.0-108.5 170.2 23.6 25.2 21.3 85 85 A V E + 0 0 3 43,-0.5 -34,-0.1 -36,-0.2 3,-0.1 -0.830 29.0 164.9-128.5 88.2 23.2 25.2 17.5 86 86 A P E + 0 0 21 0, 0.0 45,-1.7 0, 0.0 46,-1.4 0.651 65.2 19.7 -82.2 -14.8 19.7 23.9 16.8 87 87 A M E +cd 51 132A 1 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.992 58.5 178.0-151.4 147.8 19.5 25.0 13.1 88 88 A A E -cd 52 133A 0 44,-1.4 46,-2.1 -2,-0.3 2,-0.3 -0.942 6.8-172.1-144.8 173.0 21.8 26.0 10.3 89 89 A T E -cd 53 134A 5 -37,-2.3 -35,-1.6 -2,-0.3 2,-0.4 -0.918 23.3-105.7-156.2 173.4 21.4 26.9 6.6 90 90 A T - 0 0 8 44,-0.6 2,-1.1 -2,-0.3 46,-0.3 -0.869 24.4-126.1-108.9 143.5 23.3 27.6 3.4 91 91 A N + 0 0 10 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.797 43.1 155.4 -87.7 101.1 23.9 31.0 1.8 92 92 A L + 0 0 15 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.168 66.2 53.7-110.8 33.5 22.5 30.5 -1.7 93 93 A F S S+ 0 0 32 45,-0.1 -1,-0.1 46,-0.1 8,-0.1 0.645 89.4 60.2-138.8 -31.0 21.8 34.2 -2.2 94 94 A T S S+ 0 0 92 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.923 81.9 80.2 -77.8 -46.9 24.8 36.6 -1.7 95 95 A H S > S- 0 0 69 -4,-0.2 3,-2.3 1,-0.1 4,-0.0 -0.387 84.4-123.1 -65.5 141.2 27.5 35.5 -4.1 96 96 A P G > S+ 0 0 91 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.733 106.8 73.4 -55.7 -24.5 26.9 36.8 -7.7 97 97 A V G 3 S+ 0 0 51 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.815 94.6 54.7 -57.5 -31.8 26.9 33.2 -9.0 98 98 A F G X S+ 0 0 1 -3,-2.3 3,-2.1 1,-0.2 -1,-0.3 0.187 70.2 119.3 -88.4 18.5 23.4 32.9 -7.4 99 99 A K T < S+ 0 0 147 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.751 86.4 31.3 -60.3 -25.7 22.0 35.9 -9.2 100 100 A D T 3 S- 0 0 30 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.192 131.0 -73.6-110.6 13.4 19.3 33.7 -10.9 101 101 A G < - 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