==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-APR-10 3MSD . COMPND 2 MOLECULE: INTRA-CELLULAR XYLANASE IXT6; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR V.SOLOMON,G.ZOLOTNITSKY,R.EL-HADAF,Y.SHOHAM,G.SHOHAM . 658 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26375.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 472 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 2.4 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 40 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 211 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 0 4 4 0 0 0 0 6 0 0 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 10 4 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 . 8 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 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 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 51 0, 0.0 3,-1.4 0, 0.0 589,-0.0 0.000 360.0 360.0 360.0 -15.9 -56.3 -19.6 -90.3 2 3 A S T 3 + 0 0 80 1,-0.3 588,-0.0 0, 0.0 0, 0.0 0.870 360.0 29.8 -52.0 -42.1 -58.4 -22.4 -88.9 3 4 A S T 3 S+ 0 0 15 587,-0.1 -1,-0.3 2,-0.0 587,-0.0 0.264 94.5 123.5-102.4 10.1 -61.0 -22.0 -91.6 4 5 A L < - 0 0 28 -3,-1.4 590,-0.0 1,-0.1 589,-0.0 -0.479 67.0-112.5 -73.6 139.2 -58.5 -20.7 -94.3 5 6 A P - 0 0 24 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.352 28.6-120.0 -67.5 153.4 -58.4 -22.6 -97.6 6 7 A S >> - 0 0 20 1,-0.1 4,-2.7 322,-0.0 3,-0.6 -0.869 13.0-141.6 -98.1 122.9 -55.1 -24.5 -98.2 7 8 A L H 3> S+ 0 0 7 -2,-0.6 4,-2.0 1,-0.3 -1,-0.1 0.904 100.5 48.7 -48.6 -53.2 -53.3 -23.3 -101.4 8 9 A R H 34 S+ 0 0 64 28,-1.8 -1,-0.3 1,-0.2 7,-0.2 0.842 114.5 47.2 -59.7 -32.4 -52.2 -26.8 -102.5 9 10 A D H X4 S+ 0 0 105 -3,-0.6 3,-1.4 2,-0.2 4,-0.3 0.900 107.9 53.6 -75.5 -41.7 -55.7 -28.1 -102.0 10 11 A V H 3< S+ 0 0 47 -4,-2.7 3,-0.3 1,-0.3 -2,-0.2 0.891 119.8 35.3 -58.3 -39.3 -57.5 -25.3 -103.8 11 12 A F T >X S+ 0 0 2 -4,-2.0 3,-2.4 -5,-0.3 4,-2.3 0.159 80.6 122.7-102.4 19.1 -55.2 -26.0 -106.8 12 13 A A T <4 S+ 0 0 64 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.802 80.9 40.5 -49.7 -37.5 -55.0 -29.8 -106.3 13 14 A N T 34 S+ 0 0 134 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.1 0.327 120.5 44.4 -97.6 9.8 -56.4 -30.4 -109.8 14 15 A D T <4 S- 0 0 16 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.770 116.6 -39.6-116.8 -51.5 -54.4 -27.6 -111.5 15 16 A F < - 0 0 9 -4,-2.3 -1,-0.3 -7,-0.2 271,-0.3 -0.966 59.5 -84.2-173.9 159.5 -50.8 -27.5 -110.4 16 17 A R E -a 286 0A 97 269,-2.1 271,-2.5 -2,-0.3 2,-0.5 -0.334 37.4-138.4 -68.9 158.8 -48.5 -27.9 -107.4 17 18 A I E -a 287 0A 1 269,-0.2 21,-2.6 19,-0.1 22,-0.8 -0.991 29.7-179.8-121.7 121.0 -48.0 -24.9 -105.2 18 19 A G E -ab 288 39A 1 269,-2.5 271,-2.4 -2,-0.5 2,-0.3 -0.697 19.7-154.6-122.4 173.9 -44.4 -24.3 -104.1 19 20 A A E -ab 289 40A 0 20,-1.3 22,-2.0 269,-0.2 2,-0.3 -0.997 20.8-125.6-145.9 142.9 -42.2 -22.0 -102.1 20 21 A A E + b 0 41A 0 269,-1.3 2,-0.3 -2,-0.3 22,-0.2 -0.711 44.3 164.5 -85.6 139.3 -38.5 -21.1 -102.1 21 22 A V E - b 0 42A 0 20,-2.6 22,-2.8 -2,-0.3 23,-0.5 -0.893 30.1-156.7-147.6 175.0 -36.9 -21.7 -98.7 22 23 A N > - 0 0 22 -2,-0.3 4,-2.2 20,-0.2 3,-0.3 -0.922 49.4 -89.8-147.2 163.0 -33.6 -22.0 -96.8 23 24 A P H > S+ 0 0 24 0, 0.0 4,-1.2 0, 0.0 5,-0.1 0.850 126.3 50.3 -46.8 -38.6 -33.0 -23.8 -93.4 24 25 A V H > S+ 0 0 106 1,-0.2 4,-2.3 2,-0.2 3,-0.1 0.920 112.0 44.2 -68.3 -45.4 -33.7 -20.5 -91.5 25 26 A T H > S+ 0 0 2 -3,-0.3 4,-3.1 1,-0.2 -1,-0.2 0.780 104.8 63.8 -73.0 -24.4 -37.0 -19.7 -93.3 26 27 A I H < S+ 0 0 6 -4,-2.2 4,-0.2 2,-0.2 -1,-0.2 0.922 110.3 39.9 -62.8 -40.4 -38.2 -23.3 -93.0 27 28 A E H >< S+ 0 0 126 -4,-1.2 3,-0.8 -5,-0.2 4,-0.2 0.948 118.8 45.9 -71.4 -48.7 -38.2 -22.8 -89.2 28 29 A M H 3< S+ 0 0 87 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.825 128.0 26.3 -64.4 -35.4 -39.5 -19.2 -89.3 29 30 A Q T 3X S+ 0 0 1 -4,-3.1 4,-2.2 -5,-0.1 3,-0.3 0.085 83.4 128.0-117.1 23.0 -42.4 -20.0 -91.8 30 31 A K H <> S+ 0 0 74 -3,-0.8 4,-2.8 1,-0.2 5,-0.2 0.859 71.5 47.3 -47.2 -52.1 -42.8 -23.7 -91.0 31 32 A Q H > S+ 0 0 115 -4,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.888 110.7 51.7 -63.2 -40.4 -46.5 -23.7 -90.3 32 33 A L H > S+ 0 0 14 -3,-0.3 4,-1.9 2,-0.2 5,-0.3 0.941 112.6 46.7 -59.9 -47.2 -47.4 -21.7 -93.5 33 34 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 3,-0.4 0.964 113.1 48.3 -59.3 -52.8 -45.3 -24.1 -95.6 34 35 A I H < S+ 0 0 40 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.854 116.2 44.1 -57.1 -36.9 -46.9 -27.2 -93.9 35 36 A D H < S+ 0 0 72 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.734 127.1 22.4 -82.8 -21.3 -50.4 -25.8 -94.4 36 37 A H H < S+ 0 0 9 -4,-1.9 -28,-1.8 -3,-0.4 2,-0.2 0.754 101.2 67.3-120.6 -28.4 -50.1 -24.5 -98.0 37 38 A V < - 0 0 3 -4,-2.2 -19,-0.2 -5,-0.3 3,-0.1 -0.664 31.0-179.3-107.2 157.0 -47.4 -26.0 -100.2 38 39 A N S S+ 0 0 29 -21,-2.6 38,-2.7 -2,-0.2 2,-0.3 0.044 76.7 54.9-130.9 22.2 -46.6 -29.4 -101.9 39 40 A S E -bc 18 76A 0 -22,-0.8 -20,-1.3 36,-0.3 2,-0.3 -0.979 61.3-166.0-154.3 144.4 -43.4 -28.3 -103.5 40 41 A I E -bc 19 77A 0 36,-2.0 38,-2.5 -2,-0.3 2,-0.4 -0.983 3.4-170.1-135.2 143.3 -40.2 -26.7 -102.3 41 42 A T E -bc 20 78A 0 -22,-2.0 -20,-2.6 -2,-0.3 2,-0.6 -0.989 30.4-118.4-130.4 140.5 -37.2 -25.1 -104.0 42 43 A A E -b 21 0A 0 36,-0.7 4,-0.2 -2,-0.4 -20,-0.2 -0.697 19.1-151.7 -78.1 121.9 -33.9 -24.1 -102.3 43 44 A E S S- 0 0 10 -22,-2.8 -1,-0.2 -2,-0.6 -21,-0.1 0.871 83.3 -20.0 -62.4 -35.1 -33.6 -20.3 -102.6 44 45 A N S > S+ 0 0 44 -23,-0.5 3,-1.7 -3,-0.1 6,-0.3 0.548 115.0 86.9-144.2 -27.3 -29.8 -20.5 -102.6 45 46 A H T 3 S+ 0 0 34 -24,-0.3 18,-0.4 1,-0.3 -2,-0.1 0.391 89.8 50.6 -72.5 4.9 -28.5 -23.7 -101.1 46 47 A M T 3 S+ 0 0 0 34,-0.5 -1,-0.3 -4,-0.2 2,-0.1 0.223 85.1 110.0-118.6 10.8 -28.5 -25.9 -104.3 47 48 A K S X> S- 0 0 12 -3,-1.7 3,-1.2 1,-0.1 4,-0.8 -0.482 86.4-101.2 -80.7 158.4 -26.6 -23.3 -106.4 48 49 A F H >> S+ 0 0 3 33,-0.5 4,-2.9 1,-0.3 3,-1.6 0.884 119.2 52.1 -47.8 -53.1 -23.1 -24.1 -107.4 49 50 A E H 34 S+ 0 0 67 38,-2.2 -1,-0.3 1,-0.3 39,-0.1 0.757 112.1 47.3 -59.5 -25.2 -21.3 -21.9 -104.8 50 51 A H H <4 S+ 0 0 66 -3,-1.2 -1,-0.3 -6,-0.3 13,-0.2 0.498 119.1 38.8 -95.0 -3.7 -23.3 -23.5 -102.0 51 52 A L H << S+ 0 0 0 -3,-1.6 8,-2.0 -4,-0.8 -2,-0.2 0.726 132.1 16.3-112.5 -37.2 -22.7 -27.1 -103.2 52 53 A Q < + 0 0 7 -4,-2.9 6,-0.2 6,-0.2 -2,-0.1 -0.542 65.3 163.6-138.5 70.8 -19.1 -27.1 -104.4 53 54 A P S S+ 0 0 40 0, 0.0 2,-0.3 0, 0.0 38,-0.2 0.764 77.3 22.5 -57.9 -30.5 -17.4 -24.0 -102.9 54 55 A E B > S-I 57 0B 115 3,-0.9 3,-2.5 -3,-0.1 2,-0.1 -0.963 106.9 -84.3-135.6 149.1 -14.0 -25.5 -103.7 55 56 A E T 3 S+ 0 0 115 -2,-0.3 3,-0.1 1,-0.3 -3,-0.0 -0.357 116.9 7.3 -60.1 124.7 -13.1 -28.2 -106.2 56 57 A G T 3 S+ 0 0 59 1,-0.2 2,-0.7 -2,-0.1 -1,-0.3 0.410 104.6 109.6 85.7 -4.5 -13.7 -31.6 -104.6 57 58 A K B < -I 54 0B 101 -3,-2.5 -3,-0.9 2,-0.0 2,-0.5 -0.884 48.3-174.2-108.5 102.6 -15.3 -30.0 -101.6 58 59 A F - 0 0 59 -2,-0.7 2,-0.5 -6,-0.2 -6,-0.2 -0.838 11.2-169.2-100.2 131.7 -19.0 -30.7 -101.5 59 60 A T + 0 0 34 -8,-2.0 4,-0.3 -2,-0.5 3,-0.3 -0.723 22.4 154.8-120.4 80.3 -21.2 -29.1 -98.8 60 61 A F > + 0 0 23 -2,-0.5 4,-3.2 1,-0.2 5,-0.2 0.483 41.9 103.3 -84.2 -3.8 -24.6 -30.7 -99.0 61 62 A Q H > S+ 0 0 99 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.880 84.3 39.7 -48.2 -54.0 -25.6 -30.1 -95.4 62 63 A E H > S+ 0 0 67 -3,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.921 117.8 48.6 -65.9 -43.2 -28.0 -27.2 -96.0 63 64 A A H > S+ 0 0 0 -18,-0.4 4,-2.5 -4,-0.3 -2,-0.2 0.895 108.8 55.1 -63.1 -38.8 -29.5 -28.8 -99.2 64 65 A D H X S+ 0 0 37 -4,-3.2 4,-2.7 1,-0.2 -1,-0.2 0.898 106.4 51.1 -60.3 -41.2 -29.9 -32.0 -97.3 65 66 A R H X S+ 0 0 133 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.894 110.1 49.0 -63.8 -40.5 -31.9 -30.2 -94.6 66 67 A I H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.932 113.6 46.1 -65.5 -44.4 -34.2 -28.7 -97.1 67 68 A V H X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.893 110.6 53.3 -65.7 -39.6 -34.8 -32.0 -98.8 68 69 A D H X S+ 0 0 94 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.922 109.6 49.0 -60.8 -44.5 -35.4 -33.8 -95.5 69 70 A F H X S+ 0 0 19 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.952 113.2 46.5 -59.9 -50.4 -38.0 -31.2 -94.6 70 71 A A H ><>S+ 0 0 0 -4,-2.4 5,-2.8 1,-0.2 3,-1.2 0.947 113.7 47.1 -58.7 -51.0 -39.8 -31.6 -98.0 71 72 A C H ><5S+ 0 0 59 -4,-2.9 3,-1.4 1,-0.3 -1,-0.2 0.856 106.6 57.6 -62.3 -34.4 -39.8 -35.4 -97.9 72 73 A S H 3<5S+ 0 0 84 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.673 113.6 40.7 -71.1 -14.9 -41.0 -35.5 -94.3 73 74 A H T <<5S- 0 0 71 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.088 115.9-110.5-118.5 22.1 -44.1 -33.5 -95.4 74 75 A R T < 5 + 0 0 88 -3,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.860 67.9 149.1 51.9 41.6 -44.7 -35.3 -98.7 75 76 A M < - 0 0 10 -5,-2.8 -36,-0.3 -6,-0.1 -1,-0.2 -0.851 44.9-125.6-105.5 140.8 -43.6 -32.1 -100.7 76 77 A A E -c 39 0A 16 -38,-2.7 -36,-2.0 -2,-0.4 2,-0.4 -0.305 22.8-138.9 -75.7 167.8 -41.9 -32.3 -104.1 77 78 A V E -c 40 0A 0 47,-0.3 49,-1.2 -38,-0.2 50,-0.8 -0.997 7.2-154.8-134.9 132.4 -38.6 -30.6 -104.7 78 79 A R E -cd 41 127A 1 -38,-2.5 -36,-0.7 -2,-0.4 2,-0.5 -0.914 23.4-132.1-102.7 129.4 -37.4 -28.6 -107.6 79 80 A G E - d 0 128A 0 48,-3.2 50,-2.8 -2,-0.5 2,-0.3 -0.708 22.3-145.6 -83.9 129.1 -33.6 -28.5 -108.0 80 81 A H E - d 0 129A 2 -2,-0.5 -34,-0.5 1,-0.2 50,-0.1 -0.960 50.4 -13.8-143.5 118.4 -32.2 -25.0 -108.5 81 82 A T E + 0 0 1 48,-0.6 -33,-0.5 -2,-0.3 -1,-0.2 0.705 37.8 162.9-150.0 154.2 -29.8 -24.6 -110.3 82 83 A L E S+ 0 0 1 47,-1.9 2,-0.6 1,-0.2 49,-0.2 0.971 82.0 26.4 -83.9 -58.4 -26.8 -26.3 -112.0 83 84 A V E S+ d 0 131A 3 47,-2.6 49,-2.3 46,-0.2 2,-0.3 -0.935 73.8 141.7-116.7 114.6 -25.3 -24.0 -114.7 84 85 A W E - d 0 132A 24 -2,-0.6 49,-0.1 2,-0.2 64,-0.0 -0.981 55.2-126.2-148.1 152.2 -25.7 -20.3 -114.3 85 86 A H S S+ 0 0 55 47,-0.5 2,-0.2 -2,-0.3 3,-0.2 0.564 94.8 62.7 -77.4 -8.1 -23.6 -17.1 -114.9 86 87 A N S S+ 0 0 72 1,-0.2 -38,-0.2 46,-0.1 -2,-0.2 -0.725 98.8 18.4-113.7 166.2 -24.2 -16.1 -111.2 87 88 A Q S S+ 0 0 51 -2,-0.2 -38,-2.2 1,-0.2 -37,-0.3 0.818 84.8 128.3 41.3 48.0 -23.3 -17.7 -107.9 88 89 A T - 0 0 22 -3,-0.2 -1,-0.2 -40,-0.2 -5,-0.0 -0.996 62.1-113.1-130.3 122.3 -20.6 -19.9 -109.3 89 90 A P > - 0 0 22 0, 0.0 3,-0.9 0, 0.0 4,-0.4 -0.120 17.8-122.8 -55.1 148.8 -17.1 -19.9 -107.7 90 91 A D G >> S+ 0 0 97 1,-0.2 3,-1.4 2,-0.2 4,-0.6 0.810 104.7 72.4 -63.4 -30.6 -14.1 -18.5 -109.6 91 92 A W G >4 S+ 0 0 41 1,-0.3 3,-1.2 -38,-0.2 -1,-0.2 0.849 84.5 69.8 -54.3 -35.3 -12.2 -21.8 -109.3 92 93 A V G <4 S+ 0 0 0 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.812 106.7 35.0 -52.1 -37.1 -14.6 -23.4 -111.8 93 94 A F G <4 S+ 0 0 10 -3,-1.4 8,-1.8 -4,-0.4 2,-0.3 0.428 108.7 77.6-102.0 1.1 -13.2 -21.5 -114.7 94 95 A Q B << -J 100 0C 68 -3,-1.2 6,-0.2 -4,-0.6 2,-0.1 -0.735 59.4-147.0-115.2 160.9 -9.5 -21.2 -113.7 95 96 A D > - 0 0 61 4,-2.1 3,-1.4 -2,-0.3 6,-0.1 -0.292 50.9 -77.0-104.2-166.8 -6.4 -23.5 -113.7 96 97 A G T 3 S+ 0 0 91 1,-0.3 -2,-0.0 -2,-0.1 -1,-0.0 0.835 132.4 51.7 -64.5 -31.6 -3.5 -23.5 -111.2 97 98 A Q T 3 S- 0 0 69 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.373 119.5-108.3 -86.3 4.2 -2.0 -20.4 -112.8 98 99 A G S < S+ 0 0 43 -3,-1.4 2,-0.2 1,-0.3 -2,-0.1 0.577 79.1 130.5 80.6 8.3 -5.3 -18.5 -112.5 99 100 A H - 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