==== 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 24-SEP-02 1MUW . 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) . 19319.0 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 . 20 5.2 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 . 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 0 132 0, 0.0 310,-0.1 0, 0.0 309,-0.0 0.000 360.0 360.0 360.0 146.5 10.8 39.9 35.6 2 2 A Y + 0 0 48 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.802 360.0 155.6 57.2 33.4 10.9 38.9 32.0 3 3 A Q - 0 0 133 307,-0.1 -1,-0.2 304,-0.0 2,-0.1 -0.789 37.1-134.7 -90.1 115.2 14.5 37.7 32.3 4 4 A P - 0 0 11 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.396 25.0-180.0 -69.7 149.9 15.3 35.1 29.6 5 5 A T > - 0 0 61 -2,-0.1 3,-2.6 1,-0.0 5,-0.4 -0.907 46.9 -95.9-138.5 166.0 17.2 32.0 30.5 6 6 A P G > S+ 0 0 76 0, 0.0 3,-1.9 0, 0.0 42,-0.1 0.783 118.6 73.0 -54.0 -30.4 18.4 29.0 28.3 7 7 A E G 3 S+ 0 0 157 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.750 87.5 63.8 -52.6 -27.9 15.3 27.2 29.5 8 8 A D G < S- 0 0 24 -3,-2.6 -1,-0.3 38,-0.2 275,-0.1 0.480 101.0-132.0 -81.1 -8.1 13.2 29.6 27.2 9 9 A R < + 0 0 57 -3,-1.9 274,-2.7 -4,-0.2 2,-0.3 0.734 42.2 166.4 69.9 25.5 14.9 28.2 24.0 10 10 A F E +a 283 0A 0 -5,-0.4 38,-2.8 36,-0.3 39,-1.5 -0.575 8.6 178.0 -79.2 133.1 15.7 31.6 22.4 11 11 A T E -ab 284 49A 0 272,-2.2 274,-2.7 -2,-0.3 2,-0.3 -0.907 12.6-162.5-133.3 160.0 18.1 31.5 19.5 12 12 A F E -ab 285 50A 0 37,-1.2 39,-1.7 -2,-0.3 2,-0.2 -1.000 22.7-116.1-142.0 144.0 19.6 34.0 17.1 13 13 A G E >> - b 0 51A 0 272,-1.2 3,-1.9 -2,-0.3 4,-0.7 -0.484 23.9-126.3 -73.2 149.0 21.3 33.9 13.7 14 14 A L H 3> S+ 0 0 12 37,-2.6 4,-1.1 1,-0.3 -1,-0.1 0.868 113.0 57.3 -56.6 -34.4 25.0 35.0 13.6 15 15 A W H 34 S+ 0 0 36 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.439 97.4 64.5 -78.5 -2.8 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 0.924 116.2 20.8 -84.7 -77.2 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 0.779 125.9 60.3 -60.7 -25.4 23.2 40.8 15.7 18 18 A G T 3< S+ 0 0 21 -4,-1.1 15,-0.3 -5,-0.4 -1,-0.3 0.419 72.6 125.7 -84.5 1.4 26.1 40.5 13.3 19 19 A W < - 0 0 54 -3,-2.1 -3,-0.1 1,-0.2 -4,-0.0 -0.451 51.0-154.5 -61.8 125.3 24.4 42.6 10.6 20 20 A Q - 0 0 47 -2,-0.3 9,-2.2 9,-0.1 10,-2.0 0.542 41.5-107.2 -80.9 -6.8 26.8 45.4 9.7 21 21 A G + 0 0 0 1,-0.3 2,-0.3 7,-0.3 270,-0.1 0.546 62.8 152.7 95.3 8.4 24.0 47.7 8.5 22 22 A R + 0 0 144 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.587 15.8 168.9 -67.9 133.4 24.4 47.6 4.7 23 23 A D B > -F 26 0B 61 3,-1.6 3,-1.6 -2,-0.3 5,-0.0 -0.718 53.8 -81.7-135.6-179.7 21.1 48.3 3.0 24 24 A P T 3 S+ 0 0 108 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.709 130.9 28.9 -64.8 -14.3 20.3 49.0 -0.6 25 25 A F T 3 S+ 0 0 199 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.087 116.3 64.9-126.9 18.2 21.1 52.7 -0.2 26 26 A G B < -F 23 0B 15 -3,-1.6 -3,-1.6 0, 0.0 3,-0.1 -0.995 63.7-130.8-154.1 142.0 23.7 52.5 2.6 27 27 A D - 0 0 140 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.282 56.9 -67.0 -80.6 170.0 27.2 51.4 3.6 28 28 A A - 0 0 39 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.282 37.4-171.2 -60.6 141.2 27.9 49.5 6.8 29 29 A T S S+ 0 0 64 -9,-2.2 -8,-0.2 1,-0.1 -1,-0.1 0.487 70.7 42.9-107.8 -7.2 27.4 51.4 10.1 30 30 A R S S- 0 0 16 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.968 84.8-107.6-137.1 154.1 28.9 48.7 12.4 31 31 A P - 0 0 108 0, 0.0 -2,-0.1 0, 0.0 -10,-0.0 -0.347 47.2 -86.3 -75.0 158.4 32.0 46.5 12.2 32 32 A A - 0 0 72 1,-0.1 2,-0.4 -2,-0.1 -13,-0.1 -0.346 44.5-132.0 -58.1 144.8 31.9 42.8 11.6 33 33 A L - 0 0 44 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.1 -0.818 12.3-121.7-101.7 140.5 31.4 40.7 14.7 34 34 A D >> - 0 0 61 -2,-0.4 4,-2.0 1,-0.1 3,-0.8 -0.648 21.2-131.7 -72.7 127.5 33.5 37.7 15.6 35 35 A P H 3> S+ 0 0 24 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.825 108.5 59.4 -50.6 -35.3 31.1 34.7 15.9 36 36 A V H 3> S+ 0 0 22 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.905 104.8 48.3 -60.2 -43.6 32.9 33.9 19.2 37 37 A E H <> S+ 0 0 68 -3,-0.8 4,-2.8 1,-0.2 5,-0.3 0.915 110.7 51.6 -62.1 -43.2 31.9 37.3 20.6 38 38 A T H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.932 108.7 50.0 -59.0 -46.5 28.4 36.8 19.5 39 39 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.935 114.6 45.2 -56.7 -46.8 28.1 33.4 21.2 40 40 A Q H X S+ 0 0 70 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.919 115.0 45.9 -65.6 -42.8 29.5 34.9 24.4 41 41 A R H X S+ 0 0 61 -4,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.918 114.0 48.0 -68.1 -44.5 27.3 38.0 24.4 42 42 A L H X>S+ 0 0 0 -4,-2.7 5,-2.4 -5,-0.3 4,-0.5 0.914 109.5 54.0 -65.1 -39.3 24.1 36.1 23.5 43 43 A A H ><5S+ 0 0 28 -4,-2.2 3,-1.5 -5,-0.3 -1,-0.2 0.929 107.8 50.1 -58.0 -46.2 24.9 33.6 26.3 44 44 A E H 3<5S+ 0 0 138 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.785 106.4 55.7 -67.5 -25.4 25.2 36.4 28.8 45 45 A L H 3<5S- 0 0 46 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.529 126.2-100.6 -77.7 -8.2 21.8 37.8 27.7 46 46 A G T <<5 + 0 0 8 -3,-1.5 -36,-0.3 -4,-0.5 -38,-0.2 0.567 66.5 156.4 100.3 12.5 20.2 34.4 28.4 47 47 A A < - 0 0 3 -5,-2.4 -1,-0.2 -6,-0.1 -36,-0.2 -0.286 39.3-146.3 -67.5 156.0 20.0 32.9 24.9 48 48 A H - 0 0 54 -38,-2.8 36,-2.1 1,-0.2 2,-0.3 0.709 67.9 -40.3 -84.7 -38.1 19.7 29.1 24.3 49 49 A G E -bc 11 84A 0 -39,-1.5 -37,-1.2 34,-0.3 2,-0.3 -0.975 50.6-108.7-177.2-176.1 21.7 29.0 21.1 50 50 A V E -b 12 0A 0 34,-2.4 37,-0.5 -2,-0.3 2,-0.3 -0.903 15.6-150.6-134.9 163.8 22.7 30.4 17.7 51 51 A T E -b 13 0A 0 -39,-1.7 -37,-2.6 -2,-0.3 2,-0.3 -0.831 15.6-167.1-131.0 165.8 22.2 29.5 14.1 52 52 A F E -g 88 0C 0 35,-0.6 37,-2.2 -2,-0.3 2,-0.4 -0.999 25.3-131.5-153.7 150.8 24.4 30.2 11.0 53 53 A H E >> -g 89 0C 15 -2,-0.3 3,-1.9 35,-0.2 4,-1.3 -0.808 44.7-110.6 -84.7 149.5 24.7 30.2 7.3 54 54 A D H >> S+ 0 0 14 35,-1.5 4,-2.6 -2,-0.4 3,-0.8 0.886 118.7 49.9 -37.8 -54.3 27.8 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 0.550 102.4 60.3 -79.9 -4.6 29.3 31.8 5.0 56 56 A D H <4 S+ 0 0 51 -3,-1.9 -1,-0.3 3,-0.1 -2,-0.2 0.793 115.2 34.8 -79.4 -35.4 28.6 33.5 8.3 57 57 A L H << S+ 0 0 4 -4,-1.3 -2,-0.2 -3,-0.8 -3,-0.1 0.836 130.2 28.9 -84.4 -42.8 30.8 31.0 10.1 58 58 A I S < S- 0 0 9 -4,-2.6 -1,-0.3 -5,-0.2 3,-0.1 -0.978 92.8-116.0-124.5 117.5 33.4 30.4 7.5 59 59 A P > - 0 0 63 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.222 44.3 -94.3 -53.9 137.9 34.2 33.3 5.1 60 60 A F T 3 S+ 0 0 91 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.227 111.0 22.8 -51.3 138.5 33.4 32.3 1.5 61 61 A G T 3 S+ 0 0 67 1,-0.2 -1,-0.3 -3,-0.1 2,-0.0 0.579 84.9 158.9 79.2 13.5 36.4 30.9 -0.3 62 62 A S < - 0 0 23 -3,-1.6 -1,-0.2 -4,-0.1 -4,-0.0 -0.359 42.1-115.0 -66.7 145.7 38.3 29.9 2.8 63 63 A S > - 0 0 52 1,-0.1 4,-2.8 -2,-0.0 5,-0.2 -0.249 33.0-102.0 -71.4 167.5 41.0 27.3 2.5 64 64 A D H > S+ 0 0 124 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.905 123.9 48.5 -61.8 -39.2 40.5 24.0 4.2 65 65 A T H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 111.9 48.6 -67.4 -40.7 42.9 25.0 7.0 66 66 A E H > S+ 0 0 100 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.938 110.7 51.6 -64.4 -44.0 41.2 28.3 7.5 67 67 A R H X S+ 0 0 45 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.916 109.1 49.3 -58.6 -44.8 37.8 26.6 7.6 68 68 A E H X S+ 0 0 97 -4,-2.2 4,-2.8 -5,-0.2 -1,-0.2 0.904 109.7 53.5 -65.1 -38.9 38.9 24.2 10.3 69 69 A S H X S+ 0 0 64 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.911 110.0 46.3 -57.7 -46.7 40.3 27.2 12.3 70 70 A H H X S+ 0 0 54 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.915 113.6 48.6 -66.6 -43.2 37.0 29.0 12.2 71 71 A I H X S+ 0 0 7 -4,-2.3 4,-2.9 -5,-0.2 5,-0.3 0.942 110.6 50.8 -63.4 -45.2 35.0 25.9 13.1 72 72 A K H X S+ 0 0 127 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.912 109.6 48.5 -60.2 -46.6 37.3 25.1 16.0 73 73 A R H X S+ 0 0 84 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.890 114.7 48.0 -62.3 -36.7 37.1 28.6 17.6 74 74 A F H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.943 111.0 48.1 -69.0 -49.5 33.3 28.5 17.3 75 75 A R H X S+ 0 0 69 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.897 110.2 54.7 -57.6 -40.9 32.9 25.0 18.8 76 76 A Q H X S+ 0 0 125 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.942 109.9 45.7 -56.2 -49.8 35.2 26.2 21.6 77 77 A A H X S+ 0 0 4 -4,-2.0 4,-1.6 2,-0.2 6,-0.3 0.882 113.4 49.4 -63.7 -44.5 32.9 29.1 22.4 78 78 A L H X>S+ 0 0 9 -4,-2.5 4,-1.7 1,-0.2 5,-0.7 0.925 112.9 47.9 -57.0 -50.0 29.7 26.9 22.2 79 79 A D H <5S+ 0 0 124 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.890 111.7 49.3 -64.4 -38.2 31.3 24.4 24.5 80 80 A A H <5S+ 0 0 87 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.807 120.3 34.4 -69.5 -33.0 32.4 27.1 27.0 81 81 A T H <5S- 0 0 50 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.580 101.5-121.4 -93.8 -18.8 29.0 28.8 27.2 82 82 A G T <5 + 0 0 57 -4,-1.7 2,-0.2 1,-0.3 -3,-0.2 0.616 58.9 153.8 74.6 13.7 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 -0.510 30.2-148.1 -71.9 143.2 25.2 27.5 23.8 84 84 A T B -c 49 0A 51 -36,-2.1 -34,-2.4 -2,-0.2 45,-0.1 -0.531 13.0-137.4-105.9 169.0 23.6 25.2 21.2 85 85 A V + 0 0 4 43,-0.5 -34,-0.1 -36,-0.2 -36,-0.1 -0.828 28.9 165.9-126.9 89.8 23.2 25.2 17.4 86 86 A P + 0 0 17 0, 0.0 45,-1.9 0, 0.0 46,-1.3 0.655 64.3 19.7 -80.4 -17.5 19.6 24.0 16.7 87 87 A M E - h 0 132C 1 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.992 58.3-179.7-150.8 146.9 19.5 25.0 13.1 88 88 A A E -gh 52 133C 0 44,-1.4 46,-2.4 -2,-0.3 2,-0.3 -0.940 5.6-174.4-144.2 171.0 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 -0.916 24.1-105.7-157.2 171.5 21.3 27.0 6.6 90 90 A T - 0 0 9 44,-0.7 2,-1.1 -2,-0.3 46,-0.3 -0.887 24.0-125.8-108.5 143.3 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 -0.782 43.6 155.3 -87.1 100.5 23.9 31.1 1.8 92 92 A L + 0 0 15 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.172 66.1 53.9-112.0 35.4 22.6 30.6 -1.7 93 93 A F S S+ 0 0 34 45,-0.1 8,-0.1 46,-0.1 -1,-0.1 0.653 89.0 60.1-140.2 -29.4 21.9 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 0.914 82.6 80.6 -79.6 -46.6 24.9 36.7 -1.6 95 95 A H S > S- 0 0 68 -4,-0.2 3,-2.3 1,-0.1 4,-0.0 -0.393 83.8-124.4 -64.6 139.1 27.5 35.5 -4.1 96 96 A P G > S+ 0 0 91 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.734 106.2 73.6 -56.3 -23.3 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 0.812 94.2 54.9 -58.4 -28.9 26.9 33.3 -9.0 98 98 A F G X + 0 0 1 -3,-2.3 3,-2.1 1,-0.2 -1,-0.3 0.186 69.8 119.3 -87.8 18.1 23.5 32.9 -7.4 99 99 A K T < S+ 0 0 149 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.742 86.4 31.3 -62.5 -22.4 22.0 35.9 -9.2 100 100 A D T 3 S- 0 0 31 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.174 130.8 -75.6-111.8 13.8 19.4 33.8 -10.9 101 101 A G < - 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