==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-NOV-11 4A8N . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR K.DECANNIERE,L.-D.PATINO-LOPEZ,M.SLEUTEL,C.EVRARD,C.VAN DE W . 386 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19222.0 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 . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 38.1 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 2 0 0 1 1 0 0 0 1 0 1 0 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 2 A N 0 0 111 0, 0.0 306,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-146.2 -5.4 -11.1 35.3 2 3 A Y + 0 0 53 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.872 360.0 172.1 55.7 43.4 -7.4 -10.7 32.1 3 4 A Q - 0 0 157 307,-0.1 -1,-0.2 1,-0.0 2,-0.1 -0.765 23.7-138.6 -91.0 123.0 -8.7 -14.3 32.3 4 5 A P - 0 0 19 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.432 19.9-175.7 -79.0 152.4 -11.4 -15.2 29.7 5 6 A T > - 0 0 56 -2,-0.1 3,-2.6 1,-0.0 5,-0.4 -0.920 45.3 -95.1-134.2 168.8 -14.3 -17.2 30.6 6 7 A P G > S+ 0 0 71 0, 0.0 3,-1.9 0, 0.0 42,-0.1 0.803 118.5 70.8 -56.3 -28.5 -17.2 -18.5 28.3 7 8 A E G 3 S+ 0 0 87 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.720 86.0 67.7 -58.0 -22.3 -19.3 -15.4 29.3 8 9 A D G < S- 0 0 40 -3,-2.6 -1,-0.3 38,-0.3 275,-0.2 0.530 102.1-134.2 -74.4 -11.0 -16.9 -13.3 27.2 9 10 A R < + 0 0 54 -3,-1.9 274,-2.6 -4,-0.3 2,-0.4 0.763 40.8 165.9 62.5 37.0 -18.2 -15.0 24.0 10 11 A F E -a 283 0A 1 -5,-0.4 38,-3.1 36,-0.3 39,-1.4 -0.632 10.3-178.6 -82.0 130.9 -14.8 -15.6 22.4 11 12 A T E -ab 284 49A 0 272,-2.2 274,-2.7 -2,-0.4 2,-0.3 -0.890 11.2-162.5-130.0 160.3 -15.0 -18.0 19.5 12 13 A F E -ab 285 50A 0 37,-1.3 39,-1.8 -2,-0.3 2,-0.2 -1.000 22.5-116.9-141.8 142.2 -12.4 -19.6 17.2 13 14 A G E >> - b 0 51A 0 272,-1.3 3,-1.9 -2,-0.3 4,-0.8 -0.464 23.2-127.2 -72.8 146.6 -12.6 -21.3 13.8 14 15 A L H 3> S+ 0 0 12 37,-2.6 4,-1.2 1,-0.3 -1,-0.1 0.872 112.2 58.6 -56.4 -33.5 -11.4 -24.9 13.7 15 16 A W H 34 S+ 0 0 38 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.428 97.2 64.0 -76.6 -3.9 -9.1 -23.8 10.8 16 17 A T H X4 S+ 0 0 0 -3,-1.9 3,-2.0 2,-0.2 -2,-0.1 0.926 115.8 21.8 -84.1 -76.8 -7.3 -21.2 13.1 17 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.767 125.4 59.8 -61.2 -23.8 -5.6 -23.3 15.7 18 19 A G T 3< S+ 0 0 21 -4,-1.2 15,-0.3 -5,-0.4 -1,-0.3 0.443 72.5 124.4 -84.4 1.0 -5.9 -26.2 13.3 19 20 A W < - 0 0 52 -3,-2.0 -3,-0.1 1,-0.2 -4,-0.0 -0.443 51.3-154.5 -65.3 126.0 -3.8 -24.4 10.6 20 21 A Q - 0 0 48 -2,-0.3 9,-2.3 9,-0.1 10,-2.0 0.522 41.8-105.7 -83.8 -3.4 -0.9 -26.8 9.7 21 22 A G + 0 0 0 1,-0.3 2,-0.3 7,-0.3 270,-0.1 0.534 63.5 152.1 98.4 6.0 1.3 -24.0 8.5 22 23 A R + 0 0 139 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.555 16.4 167.3 -72.7 134.0 1.3 -24.4 4.7 23 24 A D B > -F 26 0B 64 3,-1.8 3,-1.6 -2,-0.3 5,-0.0 -0.739 53.7 -78.2-135.7-174.9 1.9 -21.2 2.9 24 25 A P T 3 S+ 0 0 108 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.712 131.7 25.8 -59.2 -25.9 2.7 -20.1 -0.7 25 26 A F T 3 S+ 0 0 193 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.122 117.2 62.5-124.1 16.0 6.3 -21.1 -0.2 26 27 A G B < -F 23 0B 15 -3,-1.6 -3,-1.8 0, 0.0 3,-0.1 -0.994 62.9-127.7-157.0 143.6 6.2 -23.7 2.5 27 28 A D - 0 0 137 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.263 56.4 -65.7 -80.5 170.0 5.1 -27.1 3.6 28 29 A A - 0 0 36 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.283 36.3-170.7 -58.8 141.4 3.2 -27.9 6.8 29 30 A T S S+ 0 0 61 -9,-2.3 2,-0.3 1,-0.1 -8,-0.2 0.469 70.2 45.6-106.8 -10.0 5.0 -27.3 10.1 30 31 A R S S- 0 0 16 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.975 83.8-109.7-134.9 150.7 2.4 -29.0 12.4 31 32 A R - 0 0 90 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.325 49.3 -87.0 -66.5 160.6 0.4 -32.1 12.3 32 33 A A - 0 0 69 1,-0.1 2,-0.5 -2,-0.1 -1,-0.1 -0.343 42.1-132.8 -66.3 145.9 -3.3 -32.0 11.7 33 34 A L - 0 0 36 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.0 -0.868 11.7-125.3-101.1 137.4 -5.5 -31.5 14.8 34 35 A D >> - 0 0 70 -2,-0.5 4,-2.0 1,-0.1 3,-0.9 -0.612 22.4-128.4 -70.6 130.7 -8.6 -33.5 15.5 35 36 A P H 3> S+ 0 0 29 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.828 109.1 60.9 -50.0 -34.2 -11.5 -31.1 16.0 36 37 A V H 3> S+ 0 0 9 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.905 104.8 46.9 -59.2 -43.7 -12.3 -32.9 19.2 37 38 A E H <> S+ 0 0 77 -3,-0.9 4,-2.8 2,-0.2 5,-0.2 0.901 111.4 51.0 -65.5 -41.5 -8.9 -32.0 20.6 38 39 A S H X S+ 0 0 2 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.929 109.1 51.2 -64.6 -39.7 -9.3 -28.3 19.5 39 40 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.932 113.1 45.6 -60.2 -45.2 -12.6 -28.1 21.1 40 41 A R H X S+ 0 0 110 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.925 115.5 45.7 -64.4 -43.8 -11.2 -29.4 24.4 41 42 A R H X S+ 0 0 33 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.885 113.2 48.8 -67.8 -41.9 -8.1 -27.2 24.3 42 43 A L H <>S+ 0 0 0 -4,-2.8 5,-2.3 -5,-0.2 4,-0.5 0.906 110.1 51.7 -63.7 -40.7 -10.0 -24.0 23.4 43 44 A A H ><5S+ 0 0 27 -4,-2.4 3,-1.5 -5,-0.3 -2,-0.2 0.911 105.4 56.2 -60.5 -39.8 -12.5 -24.7 26.2 44 45 A E H 3<5S+ 0 0 145 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.844 105.6 52.8 -58.7 -36.7 -9.6 -25.1 28.7 45 46 A L T 3<5S- 0 0 46 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.545 126.8-100.2 -75.2 -13.3 -8.4 -21.6 27.6 46 47 A G T < 5 + 0 0 8 -3,-1.5 -36,-0.3 -4,-0.5 -38,-0.3 0.580 66.7 156.6 101.6 12.4 -11.9 -20.1 28.4 47 48 A A < - 0 0 2 -5,-2.3 -1,-0.2 1,-0.1 -36,-0.2 -0.329 37.1-147.6 -63.6 156.8 -13.3 -19.9 24.8 48 49 A H - 0 0 44 -38,-3.1 36,-2.1 1,-0.2 2,-0.3 0.699 65.9 -30.8 -91.9 -33.8 -17.1 -19.9 24.4 49 50 A G E -bc 11 84A 0 -39,-1.4 -37,-1.3 34,-0.3 2,-0.3 -0.982 51.0-115.0-171.0-176.3 -17.3 -21.8 21.1 50 51 A V E -b 12 0A 0 34,-2.4 37,-0.5 -2,-0.3 2,-0.3 -0.895 14.6-151.8-136.1 161.3 -16.0 -22.8 17.8 51 52 A T E -b 13 0A 0 -39,-1.8 -37,-2.6 -2,-0.3 2,-0.3 -0.848 14.6-166.0-131.0 166.6 -16.9 -22.3 14.1 52 53 A F E -g 88 0C 0 35,-0.7 37,-2.1 -2,-0.3 2,-0.3 -0.999 24.5-132.2-152.9 148.9 -16.3 -24.4 11.0 53 54 A H E >> -g 89 0C 16 -2,-0.3 3,-2.0 35,-0.2 4,-1.2 -0.784 45.3-109.6 -83.9 150.8 -16.3 -24.7 7.3 54 55 A D H >> S+ 0 0 13 35,-1.6 4,-2.4 -2,-0.3 3,-0.9 0.889 119.0 50.2 -37.6 -54.1 -18.0 -27.8 6.1 55 56 A D H 34 S+ 0 0 41 1,-0.3 5,-0.3 2,-0.2 -1,-0.3 0.562 101.6 61.4 -78.8 -5.9 -14.7 -29.3 5.0 56 57 A D H <4 S+ 0 0 49 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.774 115.4 33.2 -80.8 -29.2 -12.9 -28.6 8.3 57 58 A L H << S+ 0 0 4 -4,-1.2 -2,-0.2 -3,-0.9 -3,-0.1 0.816 130.5 29.4 -91.9 -40.0 -15.4 -30.8 10.2 58 59 A I S < S- 0 0 7 -4,-2.4 -1,-0.3 -5,-0.2 4,-0.1 -0.980 91.8-119.1-124.9 112.0 -16.1 -33.5 7.5 59 60 A P > - 0 0 67 0, 0.0 3,-1.5 0, 0.0 -3,-0.1 -0.241 42.8 -92.4 -49.6 140.9 -13.3 -34.2 5.0 60 61 A F T 3 S+ 0 0 96 -5,-0.3 -5,-0.0 1,-0.2 -6,-0.0 -0.238 112.3 23.6 -53.1 136.5 -14.3 -33.5 1.5 61 62 A G T 3 S+ 0 0 70 1,-0.2 -1,-0.2 -3,-0.1 2,-0.1 0.584 86.1 158.8 84.5 6.8 -15.7 -36.6 -0.3 62 63 A S < - 0 0 23 -3,-1.5 -1,-0.2 -4,-0.1 2,-0.1 -0.370 40.4-119.4 -61.3 146.8 -16.7 -38.3 2.9 63 64 A S > - 0 0 52 1,-0.1 4,-3.0 -2,-0.1 5,-0.2 -0.327 31.0-102.8 -74.2 166.5 -19.4 -41.1 2.8 64 65 A D H > S+ 0 0 122 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.897 123.7 50.3 -59.9 -40.2 -22.6 -40.6 4.8 65 66 A S H > S+ 0 0 90 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.915 111.5 47.0 -70.6 -36.9 -21.4 -43.0 7.5 66 67 A E H > S+ 0 0 100 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.932 112.3 51.9 -64.6 -43.3 -18.1 -41.1 7.8 67 68 A R H X S+ 0 0 44 -4,-3.0 4,-2.5 1,-0.2 5,-0.2 0.934 109.2 49.6 -54.8 -50.8 -20.0 -37.8 8.0 68 69 A E H X S+ 0 0 81 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.892 111.6 47.8 -59.8 -41.3 -22.2 -39.1 10.7 69 70 A E H X S+ 0 0 97 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.889 110.9 50.9 -70.0 -39.8 -19.3 -40.3 12.8 70 71 A H H X S+ 0 0 68 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.932 113.9 44.7 -61.3 -42.8 -17.4 -37.0 12.4 71 72 A V H X S+ 0 0 26 -4,-2.5 4,-3.1 -5,-0.2 -2,-0.2 0.907 111.7 53.6 -67.7 -41.7 -20.4 -35.0 13.5 72 73 A K H X S+ 0 0 140 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.927 110.5 46.3 -59.3 -47.0 -21.1 -37.5 16.4 73 74 A R H X S+ 0 0 111 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.898 113.3 49.0 -63.6 -40.3 -17.6 -37.1 17.8 74 75 A F H X S+ 0 0 1 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.941 109.5 51.7 -64.2 -44.6 -17.7 -33.3 17.4 75 76 A R H X S+ 0 0 100 -4,-3.1 4,-2.7 1,-0.2 -1,-0.2 0.881 108.3 52.9 -59.7 -37.4 -21.1 -33.1 19.2 76 77 A Q H X S+ 0 0 106 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.904 108.3 49.3 -63.4 -40.5 -19.7 -35.2 22.1 77 78 A A H X S+ 0 0 2 -4,-1.9 4,-1.3 2,-0.2 6,-0.3 0.909 111.4 49.5 -64.8 -41.4 -16.7 -32.8 22.4 78 79 A L H X>S+ 0 0 8 -4,-2.5 4,-2.2 1,-0.2 5,-0.7 0.937 113.9 45.8 -58.0 -47.3 -19.2 -29.8 22.5 79 80 A D H <5S+ 0 0 105 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.875 110.7 53.5 -66.4 -36.2 -21.3 -31.6 25.1 80 81 A D H <5S+ 0 0 93 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.752 122.1 29.1 -65.1 -30.1 -18.2 -32.6 27.2 81 82 A T H <5S- 0 0 47 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.588 100.0-120.2-109.0 -18.3 -17.0 -29.0 27.3 82 83 A G T <5 + 0 0 44 -4,-2.2 -3,-0.2 1,-0.3 -4,-0.1 0.539 59.7 154.3 80.6 7.9 -20.1 -26.8 27.1 83 84 A M < - 0 0 8 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.405 30.5-146.3 -70.0 147.5 -18.7 -25.2 23.9 84 85 A K B -c 49 0A 117 -36,-2.1 -34,-2.4 -2,-0.1 45,-0.1 -0.639 12.2-139.4-106.6 168.2 -21.1 -23.7 21.4 85 86 A V + 0 0 6 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.807 29.9 164.5-125.6 88.3 -21.2 -23.4 17.6 86 87 A P + 0 0 19 0, 0.0 45,-1.8 0, 0.0 46,-1.5 0.685 63.8 24.9 -81.8 -20.2 -22.5 -19.9 16.9 87 88 A M E + h 0 132C 1 -37,-0.5 -35,-0.7 43,-0.2 2,-0.3 -0.996 57.4 179.7-146.6 146.5 -21.4 -19.7 13.2 88 89 A A E -gh 52 133C 0 44,-1.6 46,-2.3 -2,-0.3 2,-0.3 -0.929 6.9-175.7-141.2 169.8 -20.6 -22.0 10.3 89 90 A T E -gh 53 134C 4 -37,-2.1 -35,-1.6 -2,-0.3 2,-0.4 -0.928 24.5-106.3-156.9 171.5 -19.6 -21.5 6.7 90 91 A T - 0 0 9 44,-0.6 2,-1.1 -2,-0.3 46,-0.3 -0.879 22.9-127.9-109.4 142.2 -18.8 -23.3 3.4 91 92 A N + 0 0 10 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.780 42.6 155.6 -87.6 101.2 -15.4 -23.9 1.9 92 93 A L + 0 0 16 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.126 66.0 53.7-111.7 34.4 -16.0 -22.6 -1.7 93 94 A F S S+ 0 0 35 45,-0.1 -1,-0.1 46,-0.1 8,-0.1 0.637 89.3 60.8-139.6 -27.4 -12.3 -21.9 -2.2 94 95 A T S S+ 0 0 94 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.919 82.4 79.0 -79.5 -46.3 -9.9 -24.9 -1.6 95 96 A H S > S- 0 0 67 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.406 84.5-123.6 -66.7 142.4 -11.0 -27.5 -4.1 96 97 A P G > S+ 0 0 92 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.735 106.1 74.5 -57.4 -24.5 -9.7 -26.9 -7.7 97 98 A V G 3 S+ 0 0 51 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.816 94.4 53.5 -57.5 -27.2 -13.3 -26.9 -9.0 98 99 A F G X S+ 0 0 0 -3,-2.4 3,-2.1 1,-0.2 -1,-0.3 0.189 70.5 120.1 -92.1 20.8 -13.7 -23.5 -7.4 99 100 A K T < S+ 0 0 147 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.751 86.1 32.2 -62.4 -23.6 -10.6 -22.0 -9.2 100 101 A D T 3 S- 0 0 30 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.217 131.4 -73.9-109.5 13.0 -12.8 -19.4 -10.9 101 102 A G < - 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