==== 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 29-APR-99 1CLK . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES DIASTATICUS; . AUTHOR L.NIU,M.TENG,X.ZHU,W.GONG . 387 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 69.0 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 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 144 37.2 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 4 2 0 0 1 1 1 1 1 0 1 0 0 0 1 0 1 1 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 5 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 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 0 145 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-174.9 36.0 -5.9 -10.7 2 2 A Y + 0 0 54 2,-0.0 308,-0.1 0, 0.0 309,-0.1 -0.750 360.0 172.5-113.1 86.0 32.7 -7.8 -11.1 3 3 A Q - 0 0 149 -2,-0.7 2,-0.2 307,-0.1 43,-0.1 -0.783 25.2-134.1 -98.0 129.9 32.6 -9.3 -14.6 4 4 A P - 0 0 20 0, 0.0 43,-0.1 0, 0.0 303,-0.0 -0.567 24.0-180.0 -82.4 144.2 29.8 -11.7 -15.5 5 5 A T > - 0 0 62 -2,-0.2 3,-3.6 1,-0.0 5,-0.3 -0.955 46.8 -99.3-137.2 153.7 30.5 -15.0 -17.3 6 6 A P G > S+ 0 0 69 0, 0.0 3,-1.7 0, 0.0 42,-0.1 0.755 119.8 70.2 -45.7 -26.2 28.1 -17.8 -18.5 7 7 A E G 3 S+ 0 0 169 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.736 85.9 68.8 -64.6 -21.1 29.1 -19.7 -15.3 8 8 A D G < S- 0 0 34 -3,-3.6 -1,-0.3 38,-0.2 275,-0.1 0.611 101.2-133.7 -73.8 -13.4 27.2 -17.0 -13.4 9 9 A K < + 0 0 62 -3,-1.7 274,-3.6 -4,-0.3 2,-0.6 0.779 43.1 162.7 65.4 31.4 23.9 -18.3 -14.8 10 10 A F E +a 283 0A 2 -5,-0.3 38,-3.8 36,-0.3 39,-1.1 -0.734 11.8 178.3 -85.7 120.6 22.5 -14.9 -15.7 11 11 A T E -ab 284 49A 0 272,-1.5 274,-2.5 -2,-0.6 2,-0.3 -0.864 13.0-161.5-122.6 156.9 19.6 -15.2 -18.2 12 12 A F E -ab 285 50A 0 37,-1.4 39,-2.0 -2,-0.3 2,-0.2 -0.986 19.1-124.7-137.0 145.6 17.3 -12.6 -19.8 13 13 A G E >> - b 0 51A 0 272,-0.9 3,-1.6 -2,-0.3 4,-0.8 -0.626 24.3-124.6 -86.3 150.0 13.9 -12.9 -21.5 14 14 A L H 3> S+ 0 0 11 37,-2.2 4,-0.9 1,-0.3 38,-0.1 0.832 111.1 61.3 -61.4 -31.6 13.7 -11.5 -25.1 15 15 A W H 34 S+ 0 0 40 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.566 97.6 61.4 -71.8 -10.4 10.8 -9.3 -23.9 16 16 A T H X4 S+ 0 0 0 -3,-1.6 3,-1.9 2,-0.2 -2,-0.2 0.971 115.1 23.6 -80.1 -73.5 13.1 -7.5 -21.4 17 17 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.670 125.2 59.9 -65.9 -14.2 15.8 -5.9 -23.4 18 18 A G T 3< S+ 0 0 22 -4,-0.9 2,-0.3 -5,-0.3 15,-0.3 0.316 72.0 125.5 -96.8 8.1 13.3 -6.0 -26.3 19 19 A W < - 0 0 56 -3,-1.9 -3,-0.1 1,-0.2 -4,-0.0 -0.534 49.8-154.7 -69.5 126.4 10.6 -3.9 -24.6 20 20 A Q - 0 0 51 -2,-0.3 9,-2.6 2,-0.1 10,-1.3 0.559 39.5-110.2 -80.6 -7.7 9.7 -1.1 -26.9 21 21 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.632 61.5 153.1 91.6 11.4 8.5 1.2 -24.1 22 22 A R + 0 0 150 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.638 18.3 171.5 -74.5 129.9 4.8 1.2 -24.8 23 23 A D B > -J 26 0B 59 3,-1.1 3,-2.1 -2,-0.4 5,-0.0 -0.822 51.7 -84.1-131.0 173.1 3.0 1.8 -21.6 24 24 A P T 3 S+ 0 0 118 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.722 130.0 33.3 -51.3 -21.9 -0.7 2.5 -20.6 25 25 A F T 3 S+ 0 0 199 2,-0.1 2,-0.3 1,-0.0 -3,-0.0 0.187 119.2 42.6-121.1 17.3 -0.2 6.2 -21.4 26 26 A G B < -J 23 0B 20 -3,-2.1 -3,-1.1 0, 0.0 2,-0.2 -0.992 66.7-112.4-160.3 167.1 2.4 6.2 -24.2 27 27 A D - 0 0 137 -2,-0.3 -2,-0.1 -5,-0.2 0, 0.0 -0.547 56.0 -72.2 -96.8 162.7 3.8 4.8 -27.5 28 28 A A - 0 0 37 -2,-0.2 -7,-0.3 1,-0.1 -1,-0.2 -0.131 33.3-168.9 -52.8 149.3 7.0 3.0 -28.0 29 29 A T S S+ 0 0 67 -9,-2.6 2,-0.3 1,-0.1 -8,-0.2 0.247 72.5 53.1-121.2 2.8 10.2 5.0 -27.7 30 30 A R S S- 0 0 14 -10,-1.3 -1,-0.1 264,-0.1 3,-0.1 -0.987 83.5-117.5-139.7 146.3 12.5 2.3 -29.1 31 31 A G - 0 0 45 -2,-0.3 -2,-0.1 1,-0.2 0, 0.0 -0.272 47.7 -74.6 -78.7 169.4 12.3 0.3 -32.3 32 32 A A - 0 0 81 1,-0.1 2,-0.4 -2,-0.0 -1,-0.2 -0.246 43.3-140.7 -63.5 150.9 11.8 -3.5 -32.5 33 33 A L - 0 0 31 -15,-0.3 -1,-0.1 -3,-0.1 3,-0.1 -0.940 14.2-124.6-115.4 136.6 14.8 -5.7 -31.7 34 34 A D >> - 0 0 74 -2,-0.4 4,-1.9 1,-0.1 3,-0.9 -0.674 17.3-133.5 -81.0 128.9 15.5 -8.9 -33.7 35 35 A P H 3> S+ 0 0 27 0, 0.0 4,-2.4 0, 0.0 3,-0.4 0.914 105.9 57.3 -45.2 -50.7 15.8 -11.9 -31.3 36 36 A A H 3> S+ 0 0 3 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.855 106.9 48.4 -49.8 -42.6 19.0 -13.0 -33.0 37 37 A E H <> S+ 0 0 63 -3,-0.9 4,-2.7 2,-0.2 -1,-0.3 0.863 107.7 54.3 -68.8 -37.0 20.6 -9.7 -32.2 38 38 A S H X S+ 0 0 2 -4,-1.9 4,-3.2 -3,-0.4 5,-0.3 0.942 107.1 51.9 -60.9 -46.9 19.5 -9.8 -28.6 39 39 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.902 114.0 42.2 -56.2 -45.8 21.1 -13.2 -28.2 40 40 A R H X S+ 0 0 88 -4,-1.6 4,-2.1 -5,-0.2 -1,-0.2 0.882 116.0 48.5 -71.4 -38.2 24.5 -12.0 -29.6 41 41 A R H X S+ 0 0 105 -4,-2.7 4,-1.0 2,-0.2 -2,-0.2 0.882 114.3 46.2 -69.5 -36.5 24.4 -8.8 -27.7 42 42 A L H X>S+ 0 0 0 -4,-3.2 5,-2.3 -5,-0.2 4,-0.7 0.893 109.9 53.6 -71.7 -40.4 23.5 -10.6 -24.5 43 43 A A H ><5S+ 0 0 30 -4,-2.3 3,-1.5 -5,-0.3 -2,-0.2 0.934 106.4 53.3 -58.7 -44.5 26.2 -13.2 -25.1 44 44 A E H 3<5S+ 0 0 159 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.813 105.6 55.3 -59.6 -31.2 28.7 -10.3 -25.5 45 45 A L H 3<5S- 0 0 49 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.615 125.5-100.8 -79.1 -12.6 27.6 -9.0 -22.2 46 46 A G T <<5 + 0 0 9 -3,-1.5 -36,-0.3 -4,-0.7 -38,-0.2 0.560 65.5 159.2 104.7 10.2 28.3 -12.3 -20.4 47 47 A A < - 0 0 2 -5,-2.3 -1,-0.2 1,-0.1 -36,-0.2 -0.245 36.9-146.9 -64.9 156.1 24.8 -13.7 -20.2 48 48 A H - 0 0 28 -38,-3.8 36,-1.7 1,-0.3 2,-0.3 0.762 67.1 -37.0 -94.4 -32.1 24.4 -17.4 -19.8 49 49 A G E -bc 11 84A 0 -39,-1.1 -37,-1.4 34,-0.2 -1,-0.3 -0.969 53.9-112.4-172.5-175.2 21.2 -17.8 -21.8 50 50 A V E -b 12 0A 0 34,-2.5 37,-0.6 -2,-0.3 2,-0.3 -0.900 14.0-153.2-135.5 164.4 17.8 -16.3 -22.9 51 51 A T E -bc 13 87A 0 -39,-2.0 -37,-2.2 -2,-0.3 2,-0.3 -0.846 14.9-166.6-131.5 167.4 14.1 -17.1 -22.4 52 52 A F E - c 0 88A 0 35,-0.6 37,-2.7 -2,-0.3 2,-0.3 -1.000 25.4-129.3-160.2 156.0 11.1 -16.3 -24.5 53 53 A H E >> - c 0 89A 16 -2,-0.3 4,-1.3 35,-0.2 3,-1.2 -0.724 41.2-116.1 -94.8 152.7 7.3 -16.1 -24.9 54 54 A D H >> S+ 0 0 13 35,-0.8 4,-2.7 -2,-0.3 3,-1.0 0.964 118.5 51.2 -56.3 -49.1 6.1 -18.0 -28.0 55 55 A D H 34 S+ 0 0 37 1,-0.3 -1,-0.3 2,-0.2 5,-0.3 0.611 102.0 62.7 -63.5 -13.2 4.8 -14.7 -29.4 56 56 A D H <4 S+ 0 0 52 -3,-1.2 -1,-0.3 3,-0.1 -2,-0.2 0.853 114.5 31.1 -78.6 -37.0 8.2 -13.1 -28.7 57 57 A L H << S+ 0 0 5 -4,-1.3 -2,-0.2 -3,-1.0 -3,-0.1 0.866 128.2 35.2 -86.9 -43.5 10.0 -15.5 -31.1 58 58 A I S < S- 0 0 9 -4,-2.7 -1,-0.2 -5,-0.2 3,-0.1 -0.965 88.8-114.9-120.0 123.8 7.1 -16.1 -33.6 59 59 A P > - 0 0 67 0, 0.0 3,-2.3 0, 0.0 -3,-0.1 -0.249 44.0 -97.2 -55.6 135.1 4.6 -13.4 -34.7 60 60 A F T 3 S+ 0 0 82 1,-0.3 -5,-0.0 -5,-0.3 -6,-0.0 -0.274 110.4 15.8 -54.8 134.0 1.1 -14.2 -33.6 61 61 A G T 3 S+ 0 0 74 1,-0.2 -1,-0.3 -3,-0.1 0, 0.0 0.482 89.1 155.2 79.8 1.9 -0.8 -15.8 -36.4 62 62 A A < - 0 0 19 -3,-2.3 -1,-0.2 1,-0.1 2,-0.1 -0.316 44.8-112.2 -62.4 144.6 2.4 -16.5 -38.4 63 63 A T > - 0 0 74 1,-0.1 4,-3.4 4,-0.0 5,-0.2 -0.336 27.4-103.6 -76.5 161.2 2.1 -19.4 -40.9 64 64 A D H > S+ 0 0 109 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.771 122.9 53.6 -54.6 -27.6 4.0 -22.6 -40.5 65 65 A S H > S+ 0 0 78 2,-0.2 4,-1.3 1,-0.1 -1,-0.2 0.930 113.3 38.6 -74.3 -48.0 6.4 -21.4 -43.2 66 66 A E H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.897 113.2 58.5 -68.8 -40.9 7.2 -18.1 -41.5 67 67 A R H >X S+ 0 0 38 -4,-3.4 4,-2.1 1,-0.2 3,-0.7 0.965 106.9 45.8 -51.2 -60.1 7.2 -19.7 -38.1 68 68 A A H 3X S+ 0 0 58 -4,-1.8 4,-2.1 1,-0.3 -1,-0.2 0.837 110.4 55.9 -52.8 -36.1 10.0 -22.2 -39.1 69 69 A E H 3X S+ 0 0 108 -4,-1.3 4,-1.7 1,-0.2 -1,-0.3 0.883 107.5 48.6 -65.1 -38.8 11.8 -19.2 -40.7 70 70 A H H X>S+ 0 0 12 -4,-1.9 4,-3.5 2,-0.2 5,-1.1 0.974 111.2 49.4 -66.1 -53.2 22.2 -19.6 -30.3 79 79 A D H 3<5S+ 0 0 127 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.918 112.6 46.9 -50.7 -51.5 24.4 -22.1 -32.1 80 80 A E H 3<5S+ 0 0 122 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.699 121.7 37.7 -66.2 -20.6 27.0 -19.5 -33.0 81 81 A T H <<5S- 0 0 49 -4,-1.0 -2,-0.2 -3,-0.9 -1,-0.2 0.713 96.8-130.5-103.2 -25.2 26.9 -18.1 -29.4 82 82 A G T <5 + 0 0 55 -4,-3.5 2,-0.2 1,-0.3 -3,-0.2 0.718 50.9 160.8 78.4 21.1 26.6 -21.2 -27.3 83 83 A M < - 0 0 15 -5,-1.1 -1,-0.3 -6,-0.3 -34,-0.2 -0.565 30.9-135.5 -78.4 138.6 23.7 -19.5 -25.5 84 84 A K E -c 49 0A 113 -36,-1.7 -34,-2.5 -2,-0.2 3,-0.1 -0.498 8.5-148.0 -94.2 162.7 21.3 -21.7 -23.6 85 85 A V E + 0 0 5 43,-0.5 -34,-0.1 -36,-0.2 -36,-0.1 -0.749 29.3 162.5-127.8 79.4 17.5 -21.6 -23.4 86 86 A P E + 0 0 7 0, 0.0 46,-1.6 0, 0.0 45,-1.3 0.661 63.7 29.6 -74.8 -18.0 16.9 -22.8 -19.9 87 87 A M E +cd 51 132A 2 -37,-0.6 -35,-0.6 43,-0.2 2,-0.3 -0.999 57.6 177.8-147.3 147.4 13.3 -21.5 -19.7 88 88 A A E -cd 52 133A 0 44,-1.5 46,-2.0 -2,-0.3 2,-0.3 -0.972 6.8-176.5-143.5 155.3 10.4 -20.8 -22.0 89 89 A T E -cd 53 134A 5 -37,-2.7 -35,-0.8 -2,-0.3 2,-0.3 -0.933 23.0-112.0-147.7 168.1 6.8 -19.5 -21.5 90 90 A T - 0 0 12 44,-0.7 2,-0.9 -2,-0.3 46,-0.3 -0.785 20.3-128.9-106.5 150.0 3.6 -18.8 -23.4 91 91 A N + 0 0 9 -2,-0.3 4,-0.2 1,-0.1 44,-0.0 -0.849 41.9 151.9 -99.3 105.3 1.9 -15.5 -24.1 92 92 A L + 0 0 18 -2,-0.9 47,-0.3 44,-0.3 -1,-0.1 -0.249 64.2 57.6-123.7 41.6 -1.7 -15.8 -23.0 93 93 A F S S+ 0 0 33 45,-0.1 8,-0.1 8,-0.1 -1,-0.1 0.530 88.0 63.0-142.5 -23.3 -2.3 -12.1 -22.1 94 94 A T S S+ 0 0 91 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.964 82.4 77.5 -77.2 -52.9 -1.6 -9.9 -25.1 95 95 A H S > S- 0 0 66 -4,-0.2 3,-2.6 1,-0.1 4,-0.0 -0.332 84.6-122.3 -62.7 135.1 -4.2 -10.9 -27.8 96 96 A P G > S+ 0 0 91 0, 0.0 3,-1.9 0, 0.0 4,-0.1 0.744 107.6 71.9 -46.5 -29.3 -7.7 -9.6 -27.2 97 97 A V G 3 S+ 0 0 46 1,-0.3 3,-0.5 2,-0.1 -2,-0.1 0.825 95.0 52.9 -61.5 -28.3 -9.0 -13.2 -27.1 98 98 A F G X S+ 0 0 0 -3,-2.6 3,-2.0 1,-0.2 -1,-0.3 0.105 71.7 120.4 -93.0 23.5 -7.4 -13.6 -23.7 99 99 A K T < S+ 0 0 149 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.779 84.9 34.1 -59.4 -27.7 -9.1 -10.5 -22.3 100 100 A D T 3 S- 0 0 34 1,-0.5 41,-0.3 -3,-0.5 -1,-0.3 0.126 130.0 -87.4-111.6 18.3 -10.8 -12.6 -19.6 101 101 A G < - 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