==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-NOV-08 3FCY . COMPND 2 MOLECULE: XYLAN ESTERASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOANAEROBACTERIUM SP. 'JW/SL . AUTHOR I.KRASTANOVA,A.CASSETTA,D.LAMBA . 951 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 652 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 65 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 16.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 8 1 3 0 5 3 4 0 3 3 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 12 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 PARALLEL BRIDGES PER LADDER . 2 0 0 6 0 0 0 0 3 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 . 0 0 0 0 0 0 0 2 1 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 4 A F 0 0 99 0, 0.0 2,-0.3 0, 0.0 267,-0.0 0.000 360.0 360.0 360.0 0.2 -38.8 -0.2 0.4 2 5 A D - 0 0 37 265,-0.1 3,-0.1 272,-0.0 6,-0.1 -0.948 360.0 -73.0-148.1 165.5 -36.2 0.6 -2.3 3 6 A M - 0 0 46 -2,-0.3 5,-0.1 1,-0.1 272,-0.0 -0.132 60.5 -88.8 -60.0 156.0 -35.3 -0.6 -5.8 4 7 A P >> - 0 0 60 0, 0.0 4,-1.9 0, 0.0 3,-1.6 -0.284 37.7-107.3 -66.1 153.1 -33.6 -4.0 -6.3 5 8 A L H 3> S+ 0 0 57 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.852 118.0 64.9 -46.8 -43.1 -29.8 -4.2 -6.2 6 9 A Q H 34 S+ 0 0 138 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.874 111.3 35.9 -49.9 -41.2 -29.7 -4.7 -10.0 7 10 A K H X> S+ 0 0 120 -3,-1.6 4,-1.3 2,-0.2 3,-0.8 0.754 107.7 64.4 -86.7 -26.1 -31.1 -1.2 -10.4 8 11 A L H >< S+ 0 0 3 -4,-1.9 3,-0.8 1,-0.2 -2,-0.2 0.936 95.1 62.5 -60.2 -44.3 -29.2 0.4 -7.5 9 12 A R T 3< S+ 0 0 114 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.768 112.4 35.9 -50.5 -30.6 -26.0 -0.4 -9.4 10 13 A E T <4 S+ 0 0 158 -3,-0.8 -1,-0.3 -4,-0.3 2,-0.2 0.582 89.0 112.4-101.9 -14.0 -27.2 2.0 -12.1 11 14 A Y << + 0 0 29 -4,-1.3 271,-0.3 -3,-0.8 3,-0.1 -0.442 37.2 179.3 -66.6 127.0 -29.0 4.6 -10.1 12 15 A T - 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 2,-0.1 0.282 48.6 -84.8-112.4 9.0 -27.2 8.0 -10.2 13 16 A G - 0 0 22 262,-0.1 -1,-0.3 1,-0.1 263,-0.1 -0.278 18.5-137.1 112.4 162.8 -29.5 10.2 -8.0 14 17 A T + 0 0 57 -2,-0.1 -1,-0.1 -3,-0.1 194,-0.1 0.596 67.4 100.1-129.4 -36.1 -32.6 12.3 -8.0 15 18 A N S S- 0 0 6 1,-0.1 192,-0.1 230,-0.0 228,-0.1 -0.342 76.7-113.5 -60.4 133.6 -31.9 15.5 -6.0 16 19 A P - 0 0 39 0, 0.0 193,-0.1 0, 0.0 233,-0.1 -0.082 19.0-136.5 -63.3 167.2 -31.0 18.4 -8.3 17 20 A C - 0 0 55 230,-0.0 227,-0.1 235,-0.0 226,-0.1 -0.989 25.9-113.1-128.9 119.7 -27.6 20.1 -8.5 18 21 A P > - 0 0 7 0, 0.0 3,-1.5 0, 0.0 4,-0.2 -0.141 19.3-127.5 -50.6 145.6 -27.4 23.9 -8.6 19 22 A E T 3 S+ 0 0 185 1,-0.3 3,-0.3 2,-0.1 4,-0.2 0.783 112.4 46.4 -66.2 -27.3 -26.2 25.3 -11.9 20 23 A D T 3> S+ 0 0 50 1,-0.2 4,-3.3 2,-0.1 -1,-0.3 0.035 75.9 124.1-102.9 25.1 -23.6 27.4 -10.0 21 24 A F H <> S+ 0 0 4 -3,-1.5 4,-2.2 1,-0.2 5,-0.2 0.914 75.8 45.0 -49.2 -52.3 -22.6 24.4 -7.8 22 25 A D H > S+ 0 0 71 -3,-0.3 4,-2.4 -4,-0.2 -1,-0.2 0.917 114.8 46.8 -61.8 -45.8 -18.9 24.7 -8.8 23 26 A E H > S+ 0 0 105 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.917 109.7 55.7 -62.5 -42.8 -18.8 28.5 -8.4 24 27 A Y H X S+ 0 0 1 -4,-3.3 4,-1.9 1,-0.2 -2,-0.2 0.934 113.8 39.2 -53.7 -51.5 -20.5 28.1 -5.0 25 28 A W H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.819 111.1 55.7 -72.8 -32.6 -17.9 25.7 -3.7 26 29 A N H X S+ 0 0 82 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.890 110.8 48.5 -65.6 -35.3 -14.9 27.5 -5.2 27 30 A R H X S+ 0 0 94 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.920 110.6 50.1 -66.7 -45.7 -16.1 30.6 -3.4 28 31 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.910 109.4 50.6 -60.0 -45.8 -16.5 28.6 -0.1 29 32 A L H X S+ 0 0 8 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.874 107.4 55.0 -61.5 -37.4 -13.0 27.1 -0.4 30 33 A D H X S+ 0 0 106 -4,-1.7 4,-1.0 2,-0.2 -1,-0.2 0.937 109.0 47.0 -61.1 -46.8 -11.7 30.7 -0.9 31 34 A E H >< S+ 0 0 52 -4,-2.1 3,-0.5 1,-0.2 4,-0.4 0.916 113.6 48.7 -61.5 -42.5 -13.3 31.8 2.3 32 35 A M H >< S+ 0 0 16 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.938 109.2 52.5 -62.9 -46.0 -11.9 28.8 4.1 33 36 A R H 3< S+ 0 0 150 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.664 103.3 58.5 -66.3 -15.9 -8.4 29.3 2.8 34 37 A S T << S+ 0 0 96 -4,-1.0 -1,-0.3 -3,-0.5 2,-0.2 0.523 85.2 106.5 -90.4 -5.3 -8.4 32.9 4.0 35 38 A V < - 0 0 33 -3,-1.7 26,-0.1 -4,-0.4 3,-0.1 -0.531 68.6-136.4 -79.1 138.4 -9.0 31.9 7.6 36 39 A D - 0 0 101 -2,-0.2 23,-0.1 1,-0.2 -2,-0.1 -0.840 14.9-160.3 -91.0 110.0 -6.2 32.1 10.2 37 40 A P - 0 0 38 0, 0.0 22,-2.1 0, 0.0 -1,-0.2 0.795 5.0-161.4 -62.6 -30.0 -6.6 28.7 12.0 38 41 A K - 0 0 143 20,-0.2 -2,-0.1 1,-0.1 19,-0.0 0.925 22.5-150.1 43.2 54.9 -4.7 29.9 15.1 39 42 A I - 0 0 78 19,-0.1 2,-0.4 20,-0.1 19,-0.2 -0.218 18.7-171.9 -58.7 138.2 -4.2 26.3 16.1 40 43 A E E -A 57 0A 89 17,-2.2 17,-2.3 -3,-0.1 2,-0.4 -1.000 7.4-158.9-135.8 133.9 -3.9 25.4 19.8 41 44 A L E -A 56 0A 83 -2,-0.4 2,-0.4 15,-0.2 15,-0.2 -0.947 7.7-173.7-115.7 133.2 -3.0 22.0 21.3 42 45 A K E -A 55 0A 102 13,-2.1 13,-3.3 -2,-0.4 -2,-0.0 -0.993 30.8-113.3-128.0 128.4 -3.9 21.1 24.8 43 46 A E E -A 54 0A 135 -2,-0.4 11,-0.2 11,-0.2 2,-0.1 -0.340 36.5-125.9 -58.9 134.2 -2.7 17.9 26.5 44 47 A S - 0 0 7 9,-2.7 9,-0.2 2,-0.3 -1,-0.1 -0.441 9.4-126.4 -80.7 156.0 -5.7 15.6 27.2 45 48 A S S S+ 0 0 129 -2,-0.1 2,-0.6 2,-0.0 -1,-0.1 0.737 98.0 83.0 -71.4 -21.5 -6.5 14.2 30.6 46 49 A F + 0 0 67 7,-0.0 2,-0.4 2,-0.0 -2,-0.3 -0.759 67.9 174.9 -84.4 118.6 -6.5 10.9 28.9 47 50 A Q + 0 0 80 -2,-0.6 2,-0.3 5,-0.1 5,-0.1 -0.983 18.7 179.6-134.4 140.0 -2.8 9.7 28.6 48 51 A V B > -B 51 0A 32 3,-0.6 3,-0.6 -2,-0.4 5,-0.1 -0.902 32.6-126.5-128.8 158.4 -1.0 6.6 27.4 49 52 A S T 3 S+ 0 0 101 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.719 103.8 54.8 -79.7 -21.0 2.8 6.0 27.3 50 53 A F T 3 S+ 0 0 102 23,-0.0 24,-2.1 1,-0.0 2,-0.3 0.345 114.7 21.4 -96.5 6.5 3.0 5.1 23.6 51 54 A A E < S-BC 48 73A 0 -3,-0.6 -3,-0.6 22,-0.3 2,-0.5 -0.987 72.9-110.8-163.6 164.5 1.4 8.2 22.2 52 55 A E E - C 0 72A 41 20,-3.2 20,-2.8 -2,-0.3 2,-0.6 -0.917 26.6-157.1-106.2 124.5 0.5 11.8 22.8 53 56 A C E + C 0 71A 0 -2,-0.5 -9,-2.7 18,-0.2 2,-0.3 -0.906 19.3 174.4-106.3 116.5 -3.2 12.7 23.2 54 57 A Y E -AC 43 70A 53 16,-3.6 16,-2.3 -2,-0.6 2,-0.7 -0.920 34.2-134.3-124.7 148.2 -4.1 16.3 22.4 55 58 A D E -AC 42 69A 33 -13,-3.3 -13,-2.1 -2,-0.3 2,-0.4 -0.892 34.2-156.1 -95.6 116.7 -7.3 18.3 22.2 56 59 A L E -AC 41 68A 2 12,-3.0 12,-2.0 -2,-0.7 2,-0.4 -0.843 12.7-174.1-102.5 134.3 -6.8 20.3 19.0 57 60 A Y E +AC 40 67A 54 -17,-2.3 -17,-2.2 -2,-0.4 2,-0.3 -0.984 8.1 166.1-128.0 137.5 -8.6 23.5 18.3 58 61 A F E - C 0 66A 0 8,-2.0 8,-3.8 -2,-0.4 2,-0.5 -0.980 36.1-111.0-145.4 155.5 -8.7 25.6 15.2 59 62 A T E - C 0 65A 26 -22,-2.1 6,-0.2 -2,-0.3 2,-0.1 -0.784 35.1-172.4 -92.4 127.0 -10.8 28.5 13.8 60 63 A G > - 0 0 1 4,-3.4 3,-1.1 -2,-0.5 4,-0.1 -0.251 43.1 -45.9-101.0-167.1 -13.0 27.7 10.9 61 64 A V G > S+ 0 0 0 89,-0.2 3,-1.3 1,-0.2 -1,-0.3 -0.238 125.4 24.7 -62.0 151.9 -15.1 30.0 8.7 62 65 A R G 3 S- 0 0 88 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.664 129.7 -75.2 66.6 19.0 -17.2 32.6 10.4 63 66 A G G < S+ 0 0 47 -3,-1.1 2,-0.3 1,-0.2 -1,-0.2 0.571 82.1 158.6 74.0 11.1 -14.9 32.5 13.4 64 67 A A < - 0 0 0 -3,-1.3 -4,-3.4 -4,-0.1 2,-0.7 -0.494 40.2-133.3 -72.3 131.3 -16.1 29.2 14.8 65 68 A R E -C 59 0A 61 -2,-0.3 56,-2.4 -6,-0.2 2,-0.3 -0.760 27.0-158.4 -85.9 113.1 -13.6 27.4 17.1 66 69 A I E -C 58 0A 0 -8,-3.8 -8,-2.0 -2,-0.7 2,-0.4 -0.716 2.5-152.9 -96.8 144.7 -13.5 23.8 16.0 67 70 A H E +C 57 0A 5 45,-0.4 45,-3.0 -2,-0.3 2,-0.3 -0.897 17.3 166.4-119.9 147.1 -12.4 20.9 18.1 68 71 A A E -CD 56 111A 0 -12,-2.0 -12,-3.0 -2,-0.4 43,-0.3 -0.979 36.5-116.2-154.8 142.3 -10.9 17.5 17.3 69 72 A K E -CD 55 110A 23 41,-2.7 41,-1.9 -2,-0.3 2,-0.4 -0.562 32.9-163.2 -75.0 147.5 -9.2 14.8 19.3 70 73 A Y E -CD 54 109A 11 -16,-2.3 -16,-3.6 39,-0.2 2,-0.5 -0.939 10.3-176.9-141.6 113.4 -5.6 14.3 18.1 71 74 A I E -CD 53 108A 0 37,-2.9 37,-2.4 -2,-0.4 -18,-0.2 -0.955 4.0-171.1-115.4 123.2 -3.5 11.3 18.9 72 75 A K E -C 52 0A 67 -20,-2.8 -20,-3.2 -2,-0.5 35,-0.1 -0.953 20.7-129.4-117.1 122.1 0.2 11.2 17.8 73 76 A P E -C 51 0A 6 0, 0.0 2,-1.9 0, 0.0 -22,-0.3 -0.385 21.7-119.4 -68.5 145.9 2.2 7.9 18.1 74 77 A K S S+ 0 0 123 -24,-2.1 2,-0.3 -2,-0.1 -23,-0.1 -0.499 73.1 118.8 -84.7 69.1 5.6 8.2 19.8 75 78 A T - 0 0 77 -2,-1.9 2,-0.2 2,-0.1 -25,-0.0 -0.894 64.7-108.0-129.9 160.2 7.5 7.1 16.7 76 79 A E S S+ 0 0 187 -2,-0.3 -2,-0.0 2,-0.0 91,-0.0 -0.537 74.4 18.0 -87.9 155.7 10.2 8.7 14.6 77 80 A G S S- 0 0 52 -2,-0.2 -2,-0.1 2,-0.0 2,-0.1 0.104 93.4 -53.4 77.5 169.8 9.6 10.0 11.1 78 81 A K + 0 0 123 90,-0.1 90,-0.3 1,-0.0 89,-0.1 -0.453 58.5 162.6 -81.7 156.4 6.5 10.8 9.0 79 82 A H E -e 168 0A 10 88,-1.9 90,-2.2 -2,-0.1 93,-0.2 -0.929 39.1 -60.9-160.2 178.5 3.6 8.4 8.5 80 83 A P E - 0 0 0 0, 0.0 27,-1.7 0, 0.0 2,-0.3 -0.190 42.7-154.3 -68.6 165.1 -0.0 8.0 7.5 81 84 A A E -ef 173 107A 0 91,-1.9 93,-2.8 25,-0.2 2,-0.4 -0.984 3.8-152.5-140.4 148.8 -2.9 9.8 9.3 82 85 A L E -ef 174 108A 0 25,-2.4 27,-2.9 -2,-0.3 2,-0.6 -0.985 3.4-159.7-124.4 134.3 -6.6 9.0 9.6 83 86 A I E -ef 175 109A 0 91,-2.5 93,-2.3 -2,-0.4 2,-0.3 -0.959 12.4-159.4-115.9 115.9 -9.3 11.6 10.1 84 87 A R E -ef 176 110A 58 25,-3.4 27,-1.6 -2,-0.6 2,-0.4 -0.741 3.9-162.7 -97.5 143.6 -12.6 10.2 11.6 85 88 A F E - f 0 111A 5 91,-2.3 96,-0.2 -2,-0.3 2,-0.1 -0.953 17.7-132.2-122.4 142.4 -16.0 12.0 11.3 86 89 A H - 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