==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-OCT-01 1GOO . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOASCUS AURANTIACUS; . AUTHOR K.ECKERT,C.ANDREI,S.LARSEN,L.LO LEGGIO . 302 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 15.2 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 . 17 5.6 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 . 96 31.8 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 1 0 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 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 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 84 0, 0.0 2,-0.3 0, 0.0 34,-0.1 0.000 360.0 360.0 360.0 137.5 9.6 2.8 27.4 2 2 A A - 0 0 14 33,-0.2 287,-0.0 2,-0.1 0, 0.0 -0.632 360.0-130.9 -85.2 142.5 6.9 1.5 29.6 3 3 A A S S+ 0 0 104 -2,-0.3 2,-0.5 2,-0.1 -1,-0.1 0.920 96.5 61.3 -57.7 -46.1 7.7 -1.3 32.0 4 4 A Q S S- 0 0 83 -3,-0.0 2,-0.6 4,-0.0 -2,-0.1 -0.736 81.6-145.3 -87.2 127.5 4.6 -3.2 30.9 5 5 A S > - 0 0 12 -2,-0.5 4,-2.6 1,-0.2 5,-0.2 -0.828 8.3-158.1 -97.1 119.2 4.5 -4.1 27.2 6 6 A V H > S+ 0 0 0 -2,-0.6 4,-2.6 33,-0.3 5,-0.2 0.841 97.2 54.0 -62.1 -31.6 1.1 -4.1 25.5 7 7 A D H > S+ 0 0 15 32,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.938 109.3 45.2 -68.0 -47.6 2.6 -6.4 22.9 8 8 A Q H > S+ 0 0 129 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.922 116.7 47.3 -61.2 -44.1 3.8 -9.0 25.4 9 9 A L H X S+ 0 0 19 -4,-2.6 4,-0.9 2,-0.2 -2,-0.2 0.896 111.6 48.0 -66.2 -41.0 0.4 -8.8 27.2 10 10 A I H <>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-0.3 0.845 109.1 55.1 -70.8 -29.0 -1.7 -9.0 24.1 11 11 A K H ><5S+ 0 0 89 -4,-2.0 3,-1.2 1,-0.2 -1,-0.2 0.870 104.5 54.2 -67.2 -35.4 0.4 -12.0 23.0 12 12 A A H 3<5S+ 0 0 82 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.719 102.9 56.7 -70.0 -22.3 -0.4 -13.6 26.4 13 13 A R T 3<5S- 0 0 121 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.481 130.5 -95.8 -86.1 -4.2 -4.1 -13.1 25.6 14 14 A G T < 5S+ 0 0 64 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.461 82.8 127.0 106.0 2.4 -3.6 -15.1 22.4 15 15 A K < - 0 0 24 -5,-2.4 -1,-0.3 -6,-0.1 248,-0.2 -0.419 60.5-127.1 -90.7 168.6 -3.1 -12.4 19.8 16 16 A V S S- 0 0 52 246,-2.5 2,-0.3 1,-0.2 247,-0.2 0.872 73.1 -27.1 -82.3 -39.2 -0.3 -12.1 17.4 17 17 A Y E -a 263 0A 0 245,-1.3 247,-1.5 -7,-0.1 2,-0.4 -0.998 31.1-142.4-168.8 167.8 0.9 -8.5 18.1 18 18 A F E +a 264 0A 0 -2,-0.3 23,-2.2 245,-0.2 24,-0.4 -0.937 45.9 159.8-139.4 110.4 0.4 -4.9 19.2 19 19 A G E -a 265 0A 0 245,-3.0 247,-2.5 -2,-0.4 2,-0.3 -0.528 28.4-135.9-124.7-168.0 2.4 -2.6 17.0 20 20 A V E -ab 266 43A 0 22,-2.0 24,-1.4 245,-0.3 2,-0.2 -0.974 24.4-107.1-149.4 159.0 2.8 0.9 15.8 21 21 A A E + b 0 44A 1 245,-1.8 2,-0.3 -2,-0.3 247,-0.1 -0.622 53.7 141.4 -84.8 149.3 3.5 2.9 12.6 22 22 A T E - b 0 45A 0 22,-2.2 24,-2.5 -2,-0.2 2,-0.3 -0.949 25.0-168.3-169.4-177.4 7.0 4.3 12.3 23 23 A D >> - 0 0 12 -2,-0.3 4,-2.7 22,-0.2 3,-1.5 -0.961 48.8 -71.9-172.5 175.9 9.8 5.0 9.9 24 24 A Q H 3> S+ 0 0 86 -2,-0.3 4,-1.7 1,-0.3 5,-0.1 0.867 124.6 57.5 -50.1 -45.8 13.5 6.1 9.8 25 25 A N H 34 S+ 0 0 90 1,-0.2 -1,-0.3 2,-0.2 4,-0.0 0.765 114.8 39.7 -61.1 -23.1 12.8 9.7 10.8 26 26 A R H X4 S+ 0 0 54 -3,-1.5 3,-1.5 2,-0.1 7,-0.4 0.873 112.7 52.6 -90.2 -46.0 11.2 8.4 14.0 27 27 A L H 3< S+ 0 0 11 -4,-2.7 6,-0.2 1,-0.3 -2,-0.2 0.690 105.3 58.0 -64.9 -18.7 13.6 5.6 14.8 28 28 A T T 3< S+ 0 0 77 -4,-1.7 2,-0.3 -5,-0.3 -1,-0.3 0.415 109.0 39.9 -94.0 1.8 16.6 8.0 14.5 29 29 A T S X S+ 0 0 83 -3,-1.5 3,-0.9 -5,-0.1 4,-0.5 -0.890 98.1 4.6-142.1 172.9 15.4 10.4 17.2 30 30 A G T 3 S- 0 0 62 -2,-0.3 3,-0.2 1,-0.2 4,-0.2 0.008 105.8 -52.2 50.0-156.3 13.8 10.7 20.6 31 31 A K T 3> S+ 0 0 103 1,-0.2 4,-2.8 2,-0.1 5,-0.2 0.219 101.4 113.2 -98.5 12.6 12.9 7.5 22.6 32 32 A N H <> S+ 0 0 1 -3,-0.9 4,-2.9 -6,-0.3 5,-0.3 0.924 74.9 47.6 -49.2 -58.2 11.0 6.0 19.7 33 33 A A H > S+ 0 0 24 -4,-0.5 4,-2.7 -7,-0.4 -1,-0.2 0.926 115.2 45.7 -51.5 -51.8 13.4 3.1 19.0 34 34 A A H > S+ 0 0 36 2,-0.2 4,-2.2 -4,-0.2 -1,-0.2 0.914 113.1 50.0 -59.9 -45.2 13.6 2.1 22.7 35 35 A I H X S+ 0 0 0 -4,-2.8 4,-3.5 2,-0.2 5,-0.4 0.937 113.8 44.4 -60.7 -48.4 9.8 2.4 23.2 36 36 A I H X S+ 0 0 0 -4,-2.9 4,-1.7 -5,-0.2 -1,-0.2 0.913 111.7 53.6 -63.8 -42.3 9.1 0.2 20.1 37 37 A Q H < S+ 0 0 91 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.897 120.4 33.0 -59.0 -39.7 11.8 -2.3 21.1 38 38 A A H < S+ 0 0 47 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.862 130.8 25.0 -87.5 -37.7 10.2 -2.7 24.6 39 39 A D H < S+ 0 0 0 -4,-3.5 -32,-1.4 -5,-0.2 2,-0.3 0.525 110.8 56.0-110.7 -4.5 6.5 -2.2 24.1 40 40 A F < - 0 0 2 -4,-1.7 -21,-0.2 -5,-0.4 3,-0.1 -0.939 45.6-168.6-130.7 151.4 5.6 -3.2 20.5 41 41 A G S S+ 0 0 4 -23,-2.2 38,-2.8 -2,-0.3 2,-0.3 0.254 72.5 42.4-121.6 14.2 6.1 -6.3 18.4 42 42 A Q E - c 0 79A 0 -24,-0.4 -22,-2.0 36,-0.3 2,-0.3 -0.988 59.6-160.5-158.2 147.7 5.1 -5.1 14.9 43 43 A V E -bc 20 80A 0 36,-2.7 38,-1.9 -2,-0.3 -22,-0.2 -0.977 5.7-160.7-135.6 148.8 5.7 -2.0 12.8 44 44 A T E -b 21 0A 0 -24,-1.4 -22,-2.2 -2,-0.3 2,-0.3 -0.998 32.8-115.8-126.1 127.3 4.1 -0.5 9.7 45 45 A P E -b 22 0A 0 0, 0.0 -22,-0.2 0, 0.0 4,-0.2 -0.486 20.1-150.4 -65.3 123.1 6.1 2.0 7.6 46 46 A E S S- 0 0 15 -24,-2.5 -23,-0.1 -2,-0.3 -25,-0.0 0.908 81.4 -22.9 -62.1 -40.9 4.2 5.3 7.9 47 47 A N S > S+ 0 0 63 -25,-0.3 3,-1.8 3,-0.1 6,-0.3 0.533 111.6 93.5-144.0 -21.8 5.3 6.5 4.4 48 48 A S T 3 S+ 0 0 14 1,-0.3 18,-0.5 17,-0.1 19,-0.1 0.625 91.9 45.1 -58.7 -18.2 8.5 4.7 3.2 49 49 A M T 3 S+ 0 0 0 34,-0.5 -1,-0.3 -4,-0.2 2,-0.1 0.316 86.7 113.1-108.6 8.3 6.7 1.9 1.3 50 50 A K S X> S- 0 0 14 -3,-1.8 4,-2.5 1,-0.1 3,-0.6 -0.335 79.9-107.0 -76.9 163.2 4.1 4.0 -0.5 51 51 A W H 3> S+ 0 0 7 33,-0.4 4,-2.5 1,-0.2 40,-0.2 0.895 116.4 56.1 -57.4 -45.3 4.1 4.5 -4.3 52 52 A D H 34 S+ 0 0 60 38,-1.4 -1,-0.2 1,-0.2 39,-0.1 0.824 116.0 38.4 -60.3 -29.1 5.3 8.1 -4.2 53 53 A A H <4 S+ 0 0 39 -3,-0.6 -2,-0.2 -6,-0.3 -1,-0.2 0.839 121.2 40.9 -89.2 -37.3 8.3 7.1 -2.2 54 54 A T H < S+ 0 0 0 -4,-2.5 8,-2.0 1,-0.2 -2,-0.2 0.768 129.8 18.4 -86.2 -28.4 9.2 3.7 -3.8 55 55 A E < + 0 0 1 -4,-2.5 -1,-0.2 6,-0.2 6,-0.2 -0.467 62.4 156.9-143.2 66.7 8.6 4.4 -7.5 56 56 A P S S+ 0 0 69 0, 0.0 2,-0.4 0, 0.0 38,-0.3 0.729 81.5 31.6 -62.6 -22.3 8.6 8.2 -8.1 57 57 A S B > S-I 60 0B 59 3,-0.7 3,-2.3 -3,-0.1 2,-0.0 -0.988 108.2 -91.5-134.9 140.3 9.6 7.4 -11.7 58 58 A Q T 3 S+ 0 0 107 -2,-0.4 -3,-0.0 1,-0.3 3,-0.0 -0.298 110.4 0.8 -57.9 129.2 8.4 4.3 -13.6 59 59 A G T 3 S+ 0 0 48 1,-0.1 2,-0.6 48,-0.1 -1,-0.3 0.496 108.3 104.8 72.7 2.2 10.9 1.5 -13.2 60 60 A N B < -I 57 0B 100 -3,-2.3 -3,-0.7 2,-0.0 2,-0.1 -0.711 55.2-174.3-116.7 78.9 13.1 3.7 -11.1 61 61 A F - 0 0 50 -2,-0.6 2,-0.5 -6,-0.2 -6,-0.2 -0.400 16.4-160.3 -78.3 149.0 12.6 2.4 -7.5 62 62 A N + 0 0 87 -8,-2.0 4,-0.2 -9,-0.1 3,-0.1 -0.969 17.0 167.6-129.2 111.4 13.9 3.9 -4.3 63 63 A F > + 0 0 22 -2,-0.5 4,-3.7 1,-0.1 5,-0.3 0.257 41.5 113.7-108.0 10.3 14.0 1.5 -1.4 64 64 A A H > S+ 0 0 65 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.933 86.3 32.0 -45.4 -65.4 16.2 3.7 0.9 65 65 A G H > S+ 0 0 20 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.900 120.3 51.7 -63.1 -42.8 13.6 4.4 3.6 66 66 A A H > S+ 0 0 1 -18,-0.5 4,-2.5 -4,-0.2 -1,-0.2 0.913 110.0 49.7 -61.0 -44.1 11.8 1.1 3.1 67 67 A D H X S+ 0 0 39 -4,-3.7 4,-2.8 1,-0.2 5,-0.3 0.905 106.8 55.9 -61.3 -43.3 15.0 -0.9 3.5 68 68 A Y H X S+ 0 0 71 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.943 112.1 42.3 -54.2 -50.7 15.9 1.1 6.7 69 69 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.919 114.7 48.5 -64.2 -47.5 12.6 0.1 8.3 70 70 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.924 114.1 46.5 -60.7 -45.6 12.6 -3.6 7.2 71 71 A N H X S+ 0 0 70 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.895 113.0 49.5 -65.2 -39.7 16.2 -4.1 8.4 72 72 A W H X S+ 0 0 27 -4,-2.2 4,-1.5 -5,-0.3 -2,-0.2 0.919 111.1 50.2 -64.8 -42.5 15.5 -2.4 11.7 73 73 A A H <>S+ 0 0 0 -4,-2.7 5,-3.2 2,-0.2 -2,-0.2 0.917 113.4 44.6 -61.4 -46.1 12.4 -4.5 12.2 74 74 A Q H ><5S+ 0 0 97 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.912 111.2 52.5 -66.7 -43.1 14.3 -7.8 11.5 75 75 A Q H 3<5S+ 0 0 155 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.803 117.6 40.2 -62.3 -27.0 17.3 -6.8 13.6 76 76 A N T 3<5S- 0 0 46 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.223 112.9-115.6-107.7 14.0 14.8 -6.1 16.5 77 77 A G T < 5 + 0 0 68 -3,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.795 62.6 148.4 58.3 34.8 12.5 -9.1 15.9 78 78 A K < - 0 0 32 -5,-3.2 -36,-0.3 -6,-0.2 -1,-0.2 -0.818 47.2-121.4-103.3 139.1 9.5 -7.0 15.0 79 79 A L E -c 42 0A 63 -38,-2.8 -36,-2.7 -2,-0.4 2,-0.4 -0.371 28.5-141.3 -70.8 156.5 6.8 -8.2 12.6 80 80 A I E -c 43 0A 4 -38,-0.2 45,-1.4 42,-0.2 44,-1.1 -0.971 14.1-161.9-127.1 137.3 6.1 -6.0 9.6 81 81 A R E -d 125 0A 1 -38,-1.9 45,-0.3 -2,-0.4 2,-0.1 -0.975 26.5-133.5-114.9 114.3 2.9 -5.0 7.7 82 82 A G E -d 126 0A 0 43,-3.1 45,-2.4 -2,-0.6 2,-0.3 -0.449 24.7-137.7 -66.0 139.9 3.7 -3.7 4.2 83 83 A H E -d 127 0A 4 1,-0.2 -34,-0.5 43,-0.2 45,-0.1 -0.910 53.1 -16.3-156.0 118.7 1.9 -0.4 3.5 84 84 A T E + 0 0 2 43,-0.6 -33,-0.4 -2,-0.3 -1,-0.2 0.640 41.6 165.3-141.8 146.6 0.5 0.1 0.9 85 85 A L E S+ 0 0 1 42,-1.9 2,-0.5 1,-0.2 44,-0.2 0.917 82.4 28.2 -75.8 -48.6 0.6 -1.2 -2.7 86 86 A V E S+d 129 0A 2 42,-2.1 44,-2.7 41,-0.4 2,-0.3 -0.951 74.9 137.7-122.7 114.5 -2.4 0.2 -4.5 87 87 A W - 0 0 31 -2,-0.5 44,-0.1 42,-0.2 -36,-0.1 -0.987 48.8-139.3-155.0 142.8 -3.8 3.5 -3.3 88 88 A H S S+ 0 0 55 42,-0.4 3,-0.5 -2,-0.3 2,-0.1 0.743 84.9 74.3 -76.8 -25.1 -5.1 6.7 -5.1 89 89 A S S S+ 0 0 41 1,-0.2 -38,-0.2 -38,-0.0 -37,-0.2 -0.472 97.9 20.3 -86.0 162.2 -3.4 9.1 -2.6 90 90 A Q S S+ 0 0 70 1,-0.2 -38,-1.4 -2,-0.1 -1,-0.2 0.912 90.0 153.5 43.9 49.4 0.3 9.8 -2.6 91 91 A L - 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