==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-OCT-01 1GOQ . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOASCUS AURANTIACUS; . AUTHOR L.LO LEGGIO,S.LARSEN . 302 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.0 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 . 2 0.7 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 . 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 0 1 1 1 0 1 0 3 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 3 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 . 1 1 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 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 X 0 0 87 0, 0.0 2,-0.3 0, 0.0 34,-0.1 0.000 360.0 360.0 360.0 134.9 10.2 2.9 27.2 2 2 A A - 0 0 15 33,-0.2 287,-0.0 2,-0.1 0, 0.0 -0.637 360.0-126.3 -91.9 147.8 7.4 1.5 29.6 3 3 A A S S+ 0 0 111 -2,-0.3 2,-0.5 1,-0.1 -1,-0.1 0.816 96.8 53.8 -59.4 -34.8 7.9 -1.2 32.2 4 4 A Q S S- 0 0 94 4,-0.0 2,-0.6 3,-0.0 -2,-0.1 -0.913 79.1-141.2-110.2 128.7 5.0 -3.3 30.8 5 5 A S > - 0 0 11 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 -0.763 5.0-160.9 -89.7 116.8 4.8 -4.3 27.2 6 6 A V H > S+ 0 0 0 -2,-0.6 4,-2.4 33,-0.4 5,-0.2 0.826 95.9 54.8 -64.9 -28.7 1.3 -4.2 25.7 7 7 A D H > S+ 0 0 12 32,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.911 108.4 46.4 -70.2 -42.6 2.6 -6.5 22.9 8 8 A Q H > S+ 0 0 140 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.923 115.2 47.6 -65.1 -42.2 3.9 -9.1 25.4 9 9 A L H X S+ 0 0 25 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.891 110.6 49.4 -67.4 -39.8 0.6 -8.9 27.3 10 10 A I H <>S+ 0 0 0 -4,-2.4 5,-2.3 1,-0.2 3,-0.4 0.843 109.3 54.5 -68.3 -29.8 -1.6 -9.2 24.2 11 11 A K H ><5S+ 0 0 87 -4,-1.8 3,-1.5 1,-0.2 -1,-0.2 0.892 103.7 54.6 -67.6 -38.7 0.6 -12.2 23.2 12 12 A A H 3<5S+ 0 0 85 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.684 103.5 57.3 -67.7 -17.2 -0.3 -13.7 26.6 13 13 A R T 3<5S- 0 0 126 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.512 128.1 -98.9 -90.4 -6.4 -3.9 -13.3 25.7 14 14 A G T < 5S+ 0 0 64 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.513 82.3 125.9 103.9 5.6 -3.4 -15.4 22.6 15 15 A K < - 0 0 29 -5,-2.3 -1,-0.3 -6,-0.1 248,-0.2 -0.409 61.1-126.2 -91.7 171.6 -3.1 -12.6 20.0 16 16 A V S S- 0 0 55 246,-2.7 2,-0.3 1,-0.2 247,-0.2 0.894 70.7 -23.8 -86.7 -42.3 -0.2 -12.2 17.5 17 17 A Y E -a 263 0A 0 245,-1.3 247,-1.5 -7,-0.1 2,-0.4 -0.999 30.5-145.2-166.3 165.5 0.9 -8.6 18.1 18 18 A F E +a 264 0A 0 -2,-0.3 23,-2.5 245,-0.2 24,-0.6 -0.981 44.7 162.4-135.1 117.3 0.5 -5.0 19.2 19 19 A G E -ab 265 42A 0 245,-3.1 247,-2.4 -2,-0.4 2,-0.3 -0.609 27.5-137.1-129.5-168.3 2.5 -2.7 17.0 20 20 A V E -ab 266 43A 0 22,-2.1 24,-1.5 245,-0.3 2,-0.2 -0.979 23.1-109.6-151.6 157.6 3.0 0.9 15.8 21 21 A A E + b 0 44A 1 245,-1.7 2,-0.3 -2,-0.3 247,-0.1 -0.611 51.7 138.6 -85.8 151.2 3.6 2.8 12.7 22 22 A T E - b 0 45A 0 22,-2.2 24,-2.5 -2,-0.2 25,-0.3 -0.954 27.1-161.6-171.8-175.6 7.1 4.4 12.3 23 23 A D >> - 0 0 11 -2,-0.3 4,-2.6 22,-0.2 3,-1.7 -0.961 47.6 -75.2-171.4 171.5 9.9 5.1 9.8 24 24 A Q H 3> S+ 0 0 84 -2,-0.3 4,-1.7 1,-0.3 5,-0.1 0.856 125.1 56.1 -47.7 -44.4 13.6 5.9 9.6 25 25 A N H 34 S+ 0 0 88 1,-0.2 -1,-0.3 2,-0.2 40,-0.0 0.757 114.1 41.0 -63.9 -22.3 13.0 9.6 10.6 26 26 A R H X4 S+ 0 0 58 -3,-1.7 3,-1.3 2,-0.1 7,-0.4 0.842 111.5 54.9 -90.0 -41.1 11.2 8.4 13.8 27 27 A L H 3< S+ 0 0 12 -4,-2.6 6,-0.3 1,-0.3 -2,-0.2 0.731 107.7 50.6 -66.2 -23.8 13.6 5.6 14.6 28 28 A T T 3< S+ 0 0 82 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.331 111.2 51.7 -97.2 6.4 16.6 7.9 14.6 29 29 A T S X S+ 0 0 68 -3,-1.3 3,-1.0 -5,-0.1 4,-0.5 -0.869 97.0 0.3-137.3 170.7 15.2 10.5 16.9 30 30 A G T 3 S- 0 0 57 -2,-0.3 3,-0.2 1,-0.2 4,-0.1 -0.062 105.9 -55.6 50.9-150.5 13.5 10.9 20.3 31 31 A K T 3> S+ 0 0 90 1,-0.1 4,-2.2 2,-0.1 -1,-0.2 0.112 100.8 116.7-108.3 17.6 12.9 7.8 22.4 32 32 A N H <> S+ 0 0 1 -3,-1.0 4,-2.5 -6,-0.3 5,-0.3 0.916 71.7 48.5 -53.2 -54.4 11.0 6.0 19.6 33 33 A A H > S+ 0 0 24 -4,-0.5 4,-2.3 -7,-0.4 -1,-0.2 0.916 112.3 50.3 -55.5 -45.1 13.4 3.1 18.9 34 34 A A H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.917 111.9 46.7 -60.5 -45.7 13.6 2.3 22.7 35 35 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.889 113.6 47.3 -65.1 -42.5 9.8 2.3 23.1 36 36 A I H X S+ 0 0 0 -4,-2.5 4,-1.4 -5,-0.2 -1,-0.2 0.890 111.9 52.9 -66.5 -38.5 9.2 0.1 20.0 37 37 A Q H < S+ 0 0 87 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.928 122.0 27.0 -63.0 -46.9 11.9 -2.2 21.2 38 38 A A H < S+ 0 0 49 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.822 131.8 32.0 -88.2 -32.1 10.5 -2.8 24.7 39 39 A D H < S+ 0 0 1 -4,-2.8 -32,-1.3 -5,-0.3 -33,-0.4 0.594 110.1 50.3-106.2 -12.2 6.8 -2.2 24.2 40 40 A F < - 0 0 2 -4,-1.4 -21,-0.2 -5,-0.4 3,-0.1 -0.916 46.1-164.9-129.8 156.1 5.8 -3.3 20.7 41 41 A G S S+ 0 0 5 -23,-2.5 38,-2.9 -2,-0.3 2,-0.3 0.265 73.6 43.7-120.2 11.7 6.2 -6.4 18.5 42 42 A Q E -bc 19 79A 0 -24,-0.6 -22,-2.1 36,-0.3 2,-0.3 -0.994 57.9-162.7-156.1 148.6 5.3 -5.1 15.1 43 43 A V E -bc 20 80A 0 36,-2.7 38,-1.8 -2,-0.3 -22,-0.2 -0.962 5.0-159.6-134.9 152.1 5.9 -2.0 12.9 44 44 A T E -b 21 0A 0 -24,-1.5 -22,-2.2 -2,-0.3 2,-0.3 -0.997 31.1-115.8-131.7 125.0 4.3 -0.5 9.8 45 45 A P E -b 22 0A 0 0, 0.0 -22,-0.2 0, 0.0 4,-0.2 -0.459 21.6-154.8 -60.6 120.3 6.1 1.9 7.5 46 46 A E S S- 0 0 18 -24,-2.5 -23,-0.1 -2,-0.3 -25,-0.0 0.882 80.8 -19.0 -65.8 -37.1 4.2 5.2 7.8 47 47 A N S > S+ 0 0 65 -25,-0.3 3,-1.5 3,-0.1 6,-0.3 0.552 110.4 91.9-143.8 -23.2 5.3 6.4 4.4 48 48 A S T 3 S+ 0 0 15 1,-0.2 18,-0.5 17,-0.1 19,-0.1 0.573 92.8 45.0 -61.5 -12.4 8.4 4.7 3.1 49 49 A M T 3 S+ 0 0 1 34,-0.5 -1,-0.2 -4,-0.2 35,-0.1 0.397 86.0 111.2-112.1 2.2 6.6 2.0 1.1 50 50 A K S <> S- 0 0 13 -3,-1.5 4,-2.2 33,-0.1 3,-0.4 -0.278 81.8-104.0 -71.9 163.6 3.9 4.1 -0.5 51 51 A W H > S+ 0 0 6 33,-0.3 4,-2.4 1,-0.2 40,-0.2 0.863 117.4 55.0 -57.6 -42.8 4.0 4.7 -4.3 52 52 A D H 4 S+ 0 0 61 38,-1.4 -1,-0.2 1,-0.2 39,-0.1 0.877 114.8 41.3 -63.1 -33.3 5.3 8.2 -4.2 53 53 A A H 4 S+ 0 0 39 -3,-0.4 -2,-0.2 -6,-0.3 -1,-0.2 0.863 122.0 37.3 -81.1 -37.4 8.3 7.1 -2.2 54 54 A T H < S+ 0 0 1 -4,-2.2 8,-2.1 1,-0.2 -2,-0.2 0.740 128.8 20.9 -90.6 -27.0 9.1 3.8 -4.0 55 55 A E < + 0 0 0 -4,-2.4 -1,-0.2 6,-0.2 6,-0.2 -0.471 60.1 158.6-142.8 68.8 8.4 4.4 -7.7 56 56 A P S S+ 0 0 72 0, 0.0 2,-0.3 0, 0.0 38,-0.3 0.722 80.8 27.9 -64.2 -21.7 8.6 8.2 -8.4 57 57 A S B > S-I 60 0B 66 3,-0.7 3,-2.1 -3,-0.1 2,-0.0 -0.984 108.9 -86.0-137.3 144.9 9.2 7.4 -12.0 58 58 A Q T 3 S- 0 0 103 -2,-0.3 3,-0.1 1,-0.3 -3,-0.0 -0.271 111.4 -1.3 -56.4 129.3 8.1 4.3 -13.8 59 59 A G T 3 S+ 0 0 47 1,-0.1 2,-0.8 48,-0.1 -1,-0.3 0.443 105.7 108.0 72.3 -2.1 10.5 1.4 -13.4 60 60 A N B < -I 57 0B 106 -3,-2.1 -3,-0.7 2,-0.0 -1,-0.1 -0.784 55.2-171.3-109.1 86.9 12.8 3.6 -11.3 61 61 A F - 0 0 51 -2,-0.8 2,-0.4 -6,-0.2 -6,-0.2 -0.430 17.0-163.8 -83.1 154.0 12.4 2.3 -7.8 62 62 A N + 0 0 84 -8,-2.1 4,-0.2 -2,-0.1 3,-0.1 -0.945 16.8 165.2-137.2 111.2 13.7 3.7 -4.5 63 63 A F > + 0 0 28 -2,-0.4 4,-4.0 1,-0.1 5,-0.3 0.228 39.7 116.6-110.1 12.8 13.8 1.4 -1.5 64 64 A A H > S+ 0 0 64 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.932 84.9 31.9 -45.3 -66.9 16.1 3.5 0.7 65 65 A G H > S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 -41,-0.2 0.884 121.6 51.1 -61.9 -39.8 13.6 4.3 3.5 66 66 A A H > S+ 0 0 0 -18,-0.5 4,-2.4 1,-0.2 5,-0.2 0.942 108.8 50.8 -63.4 -47.4 11.8 1.0 3.1 67 67 A D H X S+ 0 0 42 -4,-4.0 4,-2.4 1,-0.2 5,-0.3 0.894 107.4 55.5 -56.1 -42.8 15.1 -1.0 3.3 68 68 A Y H X S+ 0 0 84 -4,-2.0 4,-2.5 -5,-0.3 -1,-0.2 0.931 109.9 44.7 -56.4 -49.6 16.0 0.8 6.5 69 69 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.923 113.1 48.4 -63.3 -48.8 12.7 -0.2 8.2 70 70 A V H X S+ 0 0 3 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.952 114.6 46.6 -58.3 -49.1 12.7 -3.8 7.2 71 71 A N H X S+ 0 0 81 -4,-2.4 4,-2.4 -5,-0.2 5,-0.2 0.922 113.4 48.2 -60.0 -46.0 16.4 -4.2 8.2 72 72 A W H X S+ 0 0 29 -4,-2.5 4,-1.6 -5,-0.3 -1,-0.2 0.910 113.4 49.1 -61.4 -40.9 15.8 -2.5 11.6 73 73 A A H <>S+ 0 0 0 -4,-2.8 5,-3.0 2,-0.2 4,-0.2 0.903 111.7 46.8 -65.6 -44.5 12.7 -4.6 12.2 74 74 A Q H ><5S+ 0 0 85 -4,-2.8 3,-1.5 3,-0.2 -2,-0.2 0.939 110.6 52.7 -64.6 -46.2 14.4 -7.9 11.4 75 75 A Q H 3<5S+ 0 0 157 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.857 116.9 39.5 -57.3 -36.1 17.4 -7.0 13.6 76 76 A N T 3<5S- 0 0 47 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.296 113.1-116.5 -99.0 9.4 15.1 -6.3 16.5 77 77 A G T < 5 + 0 0 65 -3,-1.5 2,-0.4 -4,-0.2 -3,-0.2 0.832 60.3 150.9 61.3 37.9 12.7 -9.2 15.8 78 78 A K < - 0 0 33 -5,-3.0 -36,-0.3 -6,-0.1 -1,-0.2 -0.815 46.5-118.2-103.1 141.2 9.6 -7.1 15.1 79 79 A L E -c 42 0A 61 -38,-2.9 -36,-2.7 -2,-0.4 2,-0.4 -0.390 29.7-141.3 -71.6 154.6 6.8 -8.2 12.7 80 80 A I E -c 43 0A 3 42,-0.3 44,-1.8 -38,-0.2 45,-1.1 -0.959 14.6-164.6-124.8 137.8 6.2 -6.1 9.6 81 81 A R E -d 125 0A 1 -38,-1.8 45,-0.2 -2,-0.4 2,-0.2 -0.985 25.6-133.9-117.7 117.7 3.0 -5.0 7.9 82 82 A G E -d 126 0A 0 43,-3.1 45,-2.0 -2,-0.5 2,-0.3 -0.518 24.1-138.5 -71.6 140.0 3.7 -3.7 4.4 83 83 A H E -d 127 0A 2 1,-0.2 -34,-0.5 -2,-0.2 -33,-0.1 -0.909 51.2 -16.7-157.0 120.6 1.8 -0.5 3.6 84 84 A T E + 0 0 2 43,-0.5 -33,-0.3 -2,-0.3 -1,-0.2 0.628 40.8 165.8-143.2 148.1 0.5 0.1 1.1 85 85 A L E S+ 0 0 1 42,-2.0 2,-0.6 1,-0.2 44,-0.2 0.990 79.9 28.7 -73.4 -64.5 0.4 -1.1 -2.5 86 86 A V E S+d 129 0A 2 42,-3.4 44,-2.8 41,-0.2 2,-0.3 -0.899 73.7 140.8-106.7 119.8 -2.6 0.3 -4.4 87 87 A W - 0 0 33 -2,-0.6 44,-0.1 42,-0.2 -36,-0.1 -0.983 48.5-140.6-154.5 144.7 -3.9 3.7 -3.2 88 88 A H S S+ 0 0 58 42,-0.5 3,-0.4 -2,-0.3 2,-0.1 0.747 84.9 75.8 -80.4 -23.4 -5.3 6.8 -4.9 89 89 A S S S+ 0 0 41 1,-0.2 -38,-0.2 -38,-0.0 -2,-0.1 -0.427 96.5 19.0 -84.7 163.1 -3.5 9.1 -2.5 90 90 A Q S S+ 0 0 69 1,-0.2 -38,-1.4 -2,-0.1 -1,-0.2 0.891 89.6 153.8 42.3 50.0 0.2 9.9 -2.6 91 91 A L - 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