==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-MAR-05 2BNJ . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOASCUS AURANTIACUS; . AUTHOR M.VARDAKOU,J.W.MURRAY,J.FLINT,P.CHRISTAKOPOULOS,R.J.LEWIS, . 302 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10922.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 72.8 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 . 37 12.3 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 . 5 1.7 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 1 0 1 0 1 0 3 1 0 0 1 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 78 0, 0.0 2,-0.4 0, 0.0 34,-0.1 0.000 360.0 360.0 360.0 121.1 27.8 22.4 20.4 2 2 A A - 0 0 12 33,-0.1 287,-0.0 2,-0.1 0, 0.0 -0.693 360.0-125.2 -81.5 140.1 31.4 22.3 19.2 3 3 A A S S+ 0 0 102 -2,-0.4 2,-0.4 2,-0.1 -1,-0.1 0.871 97.1 56.7 -47.9 -51.5 32.4 25.0 16.7 4 4 A Q S S- 0 0 80 4,-0.0 2,-0.6 -3,-0.0 -2,-0.1 -0.752 82.2-140.7 -91.3 135.3 33.7 22.5 14.2 5 5 A S > - 0 0 17 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.852 6.0-158.0 -94.8 118.9 31.3 19.7 13.1 6 6 A V H > S+ 0 0 0 -2,-0.6 4,-2.2 33,-0.3 5,-0.2 0.829 96.8 54.1 -63.2 -32.2 32.8 16.3 12.6 7 7 A D H > S+ 0 0 16 32,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.936 109.5 46.4 -66.2 -47.1 29.9 15.4 10.3 8 8 A Q H > S+ 0 0 99 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.926 115.6 47.1 -56.8 -45.2 30.6 18.4 8.1 9 9 A L H < S+ 0 0 14 -4,-2.5 4,-0.5 2,-0.2 -2,-0.2 0.855 110.5 50.1 -71.8 -31.9 34.3 17.6 8.1 10 10 A I H ><>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 3,-0.9 0.884 108.8 52.8 -74.8 -34.4 33.8 13.9 7.3 11 11 A K H ><5S+ 0 0 89 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.884 103.4 58.2 -60.8 -35.7 31.5 14.8 4.4 12 12 A A T 3<5S+ 0 0 71 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.678 104.4 52.2 -67.1 -19.3 34.4 17.1 3.2 13 13 A R T < 5S- 0 0 117 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.253 128.1-100.9 -98.1 10.9 36.4 13.9 3.1 14 14 A G T < 5S+ 0 0 67 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.528 78.9 131.8 83.9 8.8 33.8 12.1 1.0 15 15 A K < - 0 0 23 -5,-2.2 -1,-0.3 -6,-0.1 248,-0.2 -0.474 59.1-126.8 -86.9 163.9 32.1 10.1 3.7 16 16 A V S S- 0 0 55 246,-2.4 2,-0.3 1,-0.2 247,-0.2 0.889 72.8 -23.1 -79.9 -41.3 28.3 9.9 4.2 17 17 A Y E -a 263 0A 0 245,-1.1 247,-1.4 -7,-0.1 2,-0.4 -0.995 33.0-144.9-163.8 158.0 27.9 10.8 7.9 18 18 A F E +a 264 0A 0 -2,-0.3 23,-2.7 245,-0.2 24,-0.4 -0.980 47.0 162.0-126.7 119.2 29.3 11.1 11.4 19 19 A G E -a 265 0A 0 245,-3.0 247,-2.5 -2,-0.4 2,-0.3 -0.626 27.7-136.9-130.0-172.7 26.4 10.3 13.8 20 20 A V E -ab 266 43A 0 22,-2.0 24,-1.6 245,-0.3 2,-0.3 -0.983 25.1-104.7-146.8 156.0 25.4 9.3 17.3 21 21 A A E + b 0 44A 2 245,-2.0 2,-0.3 -2,-0.3 248,-0.1 -0.637 55.2 141.7 -75.0 139.2 23.1 7.1 19.2 22 22 A T E - b 0 45A 2 22,-2.7 24,-2.7 -2,-0.3 25,-0.4 -0.900 24.2-174.0-159.8-174.1 20.2 9.0 20.8 23 23 A D >> - 0 0 11 -2,-0.3 4,-2.7 22,-0.2 3,-0.5 -0.953 52.2 -71.0-174.6 177.5 16.4 8.8 21.6 24 24 A Q H 3> S+ 0 0 84 -2,-0.3 4,-1.6 1,-0.2 -1,-0.1 0.852 124.3 60.7 -53.3 -40.5 13.6 10.9 23.0 25 25 A N H 34 S+ 0 0 88 1,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.933 114.6 33.3 -56.2 -44.4 15.0 10.8 26.5 26 26 A R H X4 S+ 0 0 67 -3,-0.5 3,-1.6 1,-0.2 7,-0.4 0.856 113.1 59.8 -79.6 -37.6 18.3 12.5 25.4 27 27 A L H 3< S+ 0 0 12 -4,-2.7 6,-0.3 1,-0.3 -1,-0.2 0.756 108.3 46.8 -64.4 -24.7 16.8 14.7 22.7 28 28 A T T 3< S+ 0 0 87 -4,-1.6 2,-0.3 -5,-0.2 -1,-0.3 0.087 109.5 60.4-108.0 22.6 14.5 16.4 25.4 29 29 A T S X S- 0 0 68 -3,-1.6 3,-1.1 -5,-0.0 4,-0.4 -0.986 98.5 -17.2-141.8 156.3 17.2 17.0 28.0 30 30 A G T 3 S- 0 0 57 -2,-0.3 3,-0.2 1,-0.2 4,-0.2 -0.105 106.3 -46.4 54.8-145.1 20.5 18.9 28.4 31 31 A K T 3> S+ 0 0 100 1,-0.2 4,-2.4 2,-0.1 -1,-0.2 0.156 100.1 112.4-108.8 15.9 22.2 20.1 25.2 32 32 A N H <> S+ 0 0 2 -3,-1.1 4,-2.8 -6,-0.4 5,-0.2 0.920 76.7 48.0 -59.1 -48.2 22.0 16.8 23.3 33 33 A A H > S+ 0 0 20 -7,-0.4 4,-3.0 -4,-0.4 -1,-0.2 0.936 113.7 48.1 -61.7 -43.4 19.6 18.0 20.6 34 34 A A H > S+ 0 0 38 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.888 112.3 48.7 -65.5 -38.8 21.7 21.2 20.0 35 35 A I H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.4 0.924 113.1 47.1 -64.6 -45.5 24.9 19.2 19.8 36 36 A I H X S+ 0 0 0 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.942 110.9 52.5 -62.9 -44.9 23.4 16.7 17.3 37 37 A Q H < S+ 0 0 93 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.926 120.1 34.2 -54.4 -45.7 21.9 19.6 15.2 38 38 A A H < S+ 0 0 47 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.877 130.9 22.5 -75.8 -42.8 25.4 21.2 15.0 39 39 A N H < S+ 0 0 2 -4,-3.0 -32,-1.8 -5,-0.2 2,-0.3 0.559 108.8 57.5-115.6 -11.6 27.9 18.4 14.9 40 40 A F < - 0 0 3 -4,-1.9 -21,-0.2 -5,-0.4 3,-0.1 -0.883 44.9-166.2-130.0 153.7 26.3 15.2 13.7 41 41 A G S S+ 0 0 4 -23,-2.7 38,-2.6 -2,-0.3 2,-0.3 0.295 72.5 39.8-121.1 9.8 24.5 14.1 10.5 42 42 A Q E - c 0 79A 0 -24,-0.4 -22,-2.0 36,-0.3 2,-0.4 -0.986 59.4-157.5-160.6 146.0 22.9 10.7 11.5 43 43 A V E -bc 20 80A 0 36,-2.7 38,-1.9 -2,-0.3 -22,-0.2 -0.980 3.9-161.4-132.5 145.1 21.2 9.1 14.5 44 44 A T E -b 21 0A 0 -24,-1.6 -22,-2.7 -2,-0.4 2,-0.4 -0.992 34.0-114.4-115.1 134.7 20.7 5.6 15.7 45 45 A P E -b 22 0A 0 0, 0.0 -22,-0.2 0, 0.0 4,-0.2 -0.549 20.9-151.5 -67.1 121.8 18.0 4.9 18.2 46 46 A E S S- 0 0 24 -24,-2.7 -23,-0.1 -2,-0.4 -25,-0.1 0.815 82.7 -21.3 -64.2 -28.5 19.9 3.7 21.3 47 47 A N S > S+ 0 0 62 -25,-0.4 3,-1.7 3,-0.1 6,-0.3 0.516 110.7 92.3-149.4 -24.3 16.9 1.6 22.4 48 48 A S T 3 S+ 0 0 13 1,-0.3 18,-0.5 17,-0.1 19,-0.1 0.584 91.7 48.2 -72.6 -10.9 13.5 2.6 20.9 49 49 A M T 3 S+ 0 0 0 34,-0.5 -1,-0.3 -4,-0.2 66,-0.0 0.380 86.5 110.7-105.3 5.4 13.7 0.3 17.9 50 50 A K S <> S- 0 0 12 -3,-1.7 4,-2.4 1,-0.1 5,-0.2 -0.232 83.0-106.4 -73.9 166.1 14.7 -2.8 19.8 51 51 A W H > S+ 0 0 7 33,-0.3 4,-2.9 38,-0.3 40,-0.2 0.897 117.8 53.5 -66.2 -41.8 12.3 -5.7 20.2 52 52 A D H 4 S+ 0 0 65 38,-1.8 -1,-0.2 1,-0.2 39,-0.1 0.885 115.2 42.1 -58.1 -39.6 11.5 -5.1 23.9 53 53 A A H 4 S+ 0 0 30 -6,-0.3 -2,-0.2 37,-0.2 -1,-0.2 0.895 123.4 34.9 -72.9 -40.7 10.6 -1.5 23.1 54 54 A T H < S+ 0 0 1 -4,-2.4 8,-2.4 1,-0.2 -2,-0.2 0.760 129.6 22.5 -94.3 -29.5 8.6 -2.1 19.9 55 55 A E < + 0 0 1 -4,-2.9 -1,-0.2 6,-0.2 6,-0.2 -0.488 61.8 158.1-139.7 64.1 6.8 -5.4 20.4 56 56 A P S S+ 0 0 59 0, 0.0 2,-0.3 0, 0.0 38,-0.3 0.772 80.1 24.9 -64.8 -24.4 6.5 -6.0 24.1 57 57 A S B > S-I 60 0B 68 3,-0.8 3,-2.3 -3,-0.1 0, 0.0 -0.975 110.2 -84.9-134.0 146.9 3.6 -8.3 23.5 58 58 A Q T 3 S- 0 0 108 -2,-0.3 3,-0.0 1,-0.3 -3,-0.0 -0.215 110.8 -2.3 -57.1 129.2 3.1 -10.2 20.2 59 59 A G T 3 S+ 0 0 48 1,-0.1 2,-0.6 48,-0.1 -1,-0.3 0.520 106.3 106.0 68.4 6.6 1.3 -8.1 17.6 60 60 A N B < -I 57 0B 114 -3,-2.3 -3,-0.8 2,-0.0 -1,-0.1 -0.790 58.4-168.5-116.6 81.2 0.9 -5.2 20.1 61 61 A F - 0 0 48 -2,-0.6 2,-0.5 -6,-0.2 -6,-0.2 -0.381 18.4-156.6 -79.4 150.2 3.5 -2.7 18.8 62 62 A N + 0 0 84 -8,-2.4 4,-0.3 -2,-0.1 3,-0.1 -0.918 23.7 160.2-126.1 99.6 4.7 0.4 20.6 63 63 A F > + 0 0 31 -2,-0.5 4,-3.2 1,-0.1 5,-0.3 0.313 42.5 104.6-100.2 3.4 6.1 2.9 18.1 64 64 A A H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.947 87.2 38.4 -55.3 -51.5 5.9 6.1 20.2 65 65 A G H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.931 118.6 47.8 -65.1 -45.1 9.6 6.3 20.9 66 66 A A H > S+ 0 0 1 -18,-0.5 4,-2.6 -4,-0.3 5,-0.2 0.927 111.4 50.7 -64.2 -41.9 10.8 5.2 17.5 67 67 A D H X S+ 0 0 37 -4,-3.2 4,-2.9 1,-0.2 5,-0.3 0.884 107.9 54.0 -60.5 -41.8 8.4 7.6 15.8 68 68 A Y H X S+ 0 0 74 -4,-2.0 4,-2.8 -5,-0.3 5,-0.2 0.949 111.6 45.1 -57.5 -49.2 9.7 10.4 18.0 69 69 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.928 115.2 45.9 -61.5 -47.1 13.3 9.6 16.9 70 70 A V H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.942 114.7 47.4 -65.0 -45.2 12.4 9.3 13.2 71 71 A N H X S+ 0 0 70 -4,-2.9 4,-2.6 -5,-0.2 -2,-0.2 0.939 113.1 48.4 -62.1 -46.3 10.3 12.5 13.2 72 72 A W H X S+ 0 0 20 -4,-2.8 4,-1.5 -5,-0.3 -2,-0.2 0.947 112.3 49.8 -58.6 -46.3 13.0 14.4 15.0 73 73 A A H <>S+ 0 0 0 -4,-2.7 5,-2.8 -5,-0.2 3,-0.5 0.948 112.5 45.9 -57.4 -50.4 15.7 13.1 12.6 74 74 A Q H ><5S+ 0 0 102 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.907 111.7 51.9 -61.8 -42.0 13.6 14.1 9.5 75 75 A Q H 3<5S+ 0 0 151 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.770 116.7 40.5 -62.7 -27.6 12.8 17.5 10.9 76 76 A N T 3<5S- 0 0 43 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.253 114.1-110.8-111.6 10.8 16.5 18.2 11.5 77 77 A G T < 5 + 0 0 66 -3,-1.0 2,-0.4 -4,-0.5 -3,-0.2 0.813 66.3 146.2 69.8 32.1 17.9 16.7 8.3 78 78 A K < - 0 0 29 -5,-2.8 -36,-0.3 -6,-0.2 -1,-0.2 -0.869 46.1-125.9-105.3 136.7 19.6 13.7 10.0 79 79 A L E -c 42 0A 67 -38,-2.6 -36,-2.7 -2,-0.4 2,-0.4 -0.314 25.7-136.7 -69.3 159.9 20.0 10.3 8.5 80 80 A I E -c 43 0A 1 42,-0.3 44,-1.8 -38,-0.2 45,-1.0 -0.976 15.5-165.3-127.0 132.4 18.7 7.2 10.4 81 81 A R E -d 125 0A 0 -38,-1.9 2,-0.3 -2,-0.4 45,-0.2 -0.987 25.8-137.6-106.1 119.0 20.1 3.8 11.0 82 82 A G E -d 126 0A 0 43,-2.8 45,-2.9 -2,-0.5 2,-0.3 -0.581 21.7-137.7 -73.2 141.7 17.4 1.4 12.3 83 83 A H E -d 127 0A 2 -2,-0.3 -34,-0.5 1,-0.2 45,-0.1 -0.960 50.4 -15.9-156.1 120.9 18.6 -0.8 15.2 84 84 A T E + 0 0 2 43,-0.6 -33,-0.3 -2,-0.3 -1,-0.2 0.670 39.0 166.0-146.0 144.2 18.0 -3.7 15.6 85 85 A L E S+ 0 0 0 42,-2.1 2,-0.5 1,-0.2 44,-0.2 0.882 80.8 28.7 -82.9 -43.9 15.5 -6.3 14.2 86 86 A V E S+d 129 0A 2 42,-1.6 44,-2.4 41,-0.3 2,-0.3 -0.976 75.8 132.4-126.5 117.7 16.8 -9.8 15.2 87 87 A W - 0 0 28 -2,-0.5 44,-0.1 42,-0.2 -36,-0.1 -0.971 52.9-133.5-165.2 145.2 18.9 -10.1 18.4 88 88 A H S S+ 0 0 58 42,-0.4 3,-0.5 -2,-0.3 2,-0.2 0.630 86.7 73.4 -83.1 -17.6 18.9 -12.3 21.5 89 89 A S S S+ 0 0 40 1,-0.2 -38,-0.3 0, 0.0 -37,-0.2 -0.651 98.0 20.6 -96.5 159.3 19.2 -9.5 24.0 90 90 A Q S S+ 0 0 67 -2,-0.2 -38,-1.8 1,-0.2 -1,-0.2 0.883 91.8 145.5 48.8 42.8 16.4 -7.1 24.9 91 91 A L - 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