==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARBOHYDRATE BINDING MODULE 01-MAR-04 1UXX . COMPND 2 MOLECULE: XYLANASE U; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR M.CZJZEK,V.M.R.PIRES,J.HENSHAW,J.A.M.PRATES,D.B.B.HENRISSAT, . 124 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6074.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 46.8 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 . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 4.8 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+4), 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 . 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 1 1 1 1 1 2 0 1 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 1 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 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 6 X K 0 0 142 0, 0.0 2,-0.4 0, 0.0 119,-0.2 0.000 360.0 360.0 360.0 134.9 12.3 -9.2 11.0 2 7 X I E -A 119 0A 39 117,-2.9 117,-2.4 36,-0.0 2,-0.5 -0.981 360.0-134.8-130.2 133.5 13.3 -5.5 10.9 3 8 X E E > -A 118 0A 44 -2,-0.4 3,-1.9 115,-0.2 115,-0.2 -0.782 12.2-142.8 -85.5 128.4 13.8 -3.1 13.8 4 9 X S G > S+ 0 0 0 113,-1.5 3,-0.9 -2,-0.5 -1,-0.1 0.856 100.8 59.4 -59.4 -33.7 12.1 0.3 13.2 5 10 X E G 3 S+ 0 0 44 112,-0.5 -1,-0.3 1,-0.3 21,-0.1 0.436 94.6 67.3 -76.8 -1.5 15.0 2.1 14.9 6 11 X E G < S+ 0 0 133 -3,-1.9 -1,-0.3 3,-0.0 -2,-0.1 -0.144 70.7 145.7-108.4 33.4 17.4 0.6 12.3 7 12 X Y < - 0 0 76 -3,-0.9 31,-0.2 1,-0.1 3,-0.1 -0.347 47.4-143.4 -63.1 150.8 15.9 2.6 9.4 8 13 X N S S- 0 0 100 29,-2.6 2,-0.3 1,-0.3 30,-0.2 0.798 78.0 -10.9 -83.0 -37.6 18.4 3.7 6.7 9 14 X S E -F 37 0B 66 28,-1.3 28,-2.8 2,-0.0 -1,-0.3 -0.947 64.6-166.0-151.3 170.3 16.6 7.0 6.1 10 15 X L E -F 36 0B 50 -2,-0.3 2,-0.4 26,-0.2 26,-0.2 -0.965 22.1-135.2-152.9 164.6 13.4 8.9 7.0 11 16 X K E +F 35 0B 96 24,-2.3 24,-1.8 -2,-0.3 2,-0.3 -0.959 60.3 104.2-123.2 109.5 11.2 11.9 6.1 12 17 X S - 0 0 32 -2,-0.4 -2,-0.1 22,-0.2 18,-0.1 -0.927 51.8-155.4-173.4 153.9 10.1 13.6 9.4 13 18 X S S S+ 0 0 120 -2,-0.3 17,-0.1 18,-0.0 -1,-0.0 0.309 100.3 36.1-113.8 3.6 10.8 16.6 11.5 14 19 X T S S+ 0 0 31 15,-0.1 16,-0.1 17,-0.1 14,-0.1 0.639 76.5 122.2-128.0 -29.1 9.5 14.9 14.6 15 20 X I - 0 0 18 16,-0.1 2,-0.3 12,-0.1 14,-0.2 -0.142 36.1-176.0 -53.0 137.0 10.4 11.2 14.8 16 21 X Q E -B 28 0A 107 12,-2.1 12,-2.6 0, 0.0 2,-0.4 -0.954 31.1-115.8-127.0 148.9 12.4 10.1 17.8 17 22 X T E -B 27 0A 83 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.738 45.6-175.1 -76.9 134.2 13.9 6.8 18.8 18 23 X I E -B 26 0A 29 8,-2.4 8,-2.1 -2,-0.4 2,-0.2 -0.793 19.4-121.1-126.9 167.1 12.1 5.7 22.0 19 24 X G E -B 25 0A 45 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.675 14.6-140.4-102.1 164.4 12.4 3.0 24.5 20 25 X T > - 0 0 15 4,-1.8 3,-1.8 -2,-0.2 68,-0.1 -0.835 30.0-110.7-112.1 162.0 9.8 0.4 25.6 21 26 X S T 3 S+ 0 0 108 -2,-0.3 67,-0.0 1,-0.3 68,-0.0 0.601 115.3 63.4 -69.7 -11.6 9.3 -0.8 29.2 22 27 X D T 3 S- 0 0 96 3,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.397 124.0 -98.4 -92.4 3.2 10.8 -4.2 28.3 23 28 X G S < S+ 0 0 72 -3,-1.8 -2,-0.1 1,-0.3 2,-0.1 0.492 86.5 119.5 93.6 6.4 14.2 -2.7 27.5 24 29 X G - 0 0 26 1,-0.0 -4,-1.8 0, 0.0 2,-0.3 -0.225 52.5-132.6 -88.9-177.9 13.7 -2.5 23.7 25 30 X S E +B 19 0A 48 -6,-0.3 2,-0.3 92,-0.1 -6,-0.2 -0.892 30.2 145.2-132.3 166.2 13.7 0.4 21.4 26 31 X G E -B 18 0A 0 -8,-2.1 -8,-2.4 -2,-0.3 2,-0.4 -0.888 43.4 -66.1-173.7-159.5 11.6 1.7 18.6 27 32 X I E +BC 17 116A 0 89,-2.6 89,-2.4 -2,-0.3 2,-0.2 -0.950 46.2 154.1-121.6 132.0 10.1 4.8 16.8 28 33 X G E +B 16 0A 0 -12,-2.6 -12,-2.1 -2,-0.4 87,-0.1 -0.746 44.5 65.7-138.5-169.7 7.7 7.4 18.1 29 34 X Y + 0 0 161 -14,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.826 67.1 165.8 55.2 39.5 6.6 11.0 17.6 30 35 X I - 0 0 3 84,-0.4 2,-0.3 -3,-0.1 -1,-0.2 -0.652 16.7-165.6 -81.3 137.8 5.4 10.1 14.1 31 36 X E > - 0 0 114 -2,-0.3 3,-2.2 82,-0.1 81,-0.3 -0.845 37.5 -69.6-120.2 159.4 3.2 12.6 12.3 32 37 X S T 3 S+ 0 0 89 79,-0.3 79,-0.3 -2,-0.3 3,-0.1 -0.152 118.8 19.2 -48.4 130.7 1.0 12.3 9.2 33 38 X G T 3 S+ 0 0 29 77,-2.8 -1,-0.3 1,-0.3 78,-0.1 0.244 90.8 130.5 88.4 -7.1 3.0 12.0 6.0 34 39 X D < - 0 0 10 -3,-2.2 76,-2.6 76,-0.3 -1,-0.3 -0.314 36.5-167.7 -66.7 157.0 6.2 10.8 7.7 35 40 X Y E -FG 11 109B 56 -24,-1.8 -24,-2.3 74,-0.2 2,-0.4 -0.993 18.9-145.3-147.2 152.9 8.0 7.8 6.4 36 41 X L E -FG 10 108B 0 72,-1.8 72,-2.6 -2,-0.3 2,-0.4 -0.935 19.4-148.5-108.4 142.4 10.7 5.3 7.3 37 42 X V E -FG 9 107B 7 -28,-2.8 -29,-2.6 -2,-0.4 -28,-1.3 -0.951 14.2-176.2-118.7 129.1 13.0 3.8 4.6 38 43 X F E - G 0 106B 2 68,-2.7 68,-2.5 -2,-0.4 3,-0.5 -0.959 23.1-146.3-122.2 105.6 14.6 0.3 4.8 39 44 X N E + 0 0 56 -2,-0.5 66,-0.2 66,-0.2 65,-0.1 -0.421 65.9 3.7 -75.4 142.4 16.8 -0.2 1.7 40 45 X K E S- 0 0 116 1,-0.2 2,-0.7 -2,-0.1 65,-0.2 0.845 71.6-179.6 61.8 44.0 17.4 -3.6 -0.1 41 46 X I E - G 0 104B 25 63,-2.0 63,-1.7 -3,-0.5 2,-0.8 -0.700 19.1-146.3 -76.6 114.4 15.0 -5.7 1.9 42 47 X N E - G 0 103B 102 -2,-0.7 61,-0.2 61,-0.2 3,-0.2 -0.770 12.3-168.9 -83.6 112.8 15.2 -9.2 0.5 43 48 X F - 0 0 16 59,-2.0 3,-0.4 -2,-0.8 2,-0.2 0.447 27.8-171.5 -80.1 0.1 11.8 -10.7 0.7 44 49 X G + 0 0 45 1,-0.2 58,-0.5 58,-0.2 -1,-0.3 -0.222 58.6 0.3 57.0-111.1 13.6 -13.9 -0.1 45 50 X N S S- 0 0 166 1,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.979 124.4 -41.0 -77.5 -62.7 11.3 -16.8 -0.8 46 51 X G - 0 0 18 -3,-0.4 2,-0.3 55,-0.1 -1,-0.3 -0.954 43.0-162.4-166.9 149.8 7.9 -15.2 -0.4 47 52 X A E +D 100 0A 2 53,-0.8 53,-1.9 -2,-0.3 76,-0.3 -0.938 23.5 152.4-140.6 119.6 5.9 -12.8 1.9 48 53 X N E + 0 0 52 74,-1.6 49,-1.4 -2,-0.3 2,-0.3 0.169 67.1 59.8-122.7 15.5 2.1 -12.5 2.0 49 54 X S E -DE 96 122A 12 73,-1.6 73,-2.0 47,-0.3 2,-0.4 -0.998 55.0-165.4-146.2 146.3 1.9 -11.2 5.6 50 55 X F E -DE 95 121A 0 45,-2.5 45,-2.3 -2,-0.3 2,-0.4 -0.999 9.4-177.3-131.4 129.8 3.1 -8.3 7.7 51 56 X K E -DE 94 120A 73 69,-2.3 69,-2.7 -2,-0.4 2,-0.4 -0.982 3.3-174.4-126.7 133.1 3.1 -8.2 11.5 52 57 X A E -DE 93 119A 0 41,-2.8 41,-2.5 -2,-0.4 2,-0.7 -0.998 25.8-134.2-127.6 144.4 4.2 -5.2 13.6 53 58 X R E +DE 92 118A 46 65,-2.4 64,-3.1 -2,-0.4 65,-0.7 -0.845 47.6 163.4 -92.1 112.0 4.6 -4.7 17.3 54 59 X V E -DE 91 116A 0 37,-2.7 37,-2.4 -2,-0.7 2,-0.4 -0.906 31.2-159.0-134.5 153.3 2.9 -1.4 17.9 55 60 X A E -DE 90 115A 0 60,-2.6 60,-3.0 -2,-0.3 2,-0.4 -0.993 14.4-179.7-131.7 143.5 1.5 0.8 20.6 56 61 X S E +D 86 0A 0 30,-0.6 28,-2.1 33,-0.5 30,-0.9 -0.974 27.7 172.7-146.7 133.5 -1.1 3.6 20.3 57 62 X G + 0 0 31 -2,-0.4 30,-0.1 26,-0.2 26,-0.1 0.106 51.0 127.8-109.8 17.8 -2.8 6.0 22.6 58 63 X A - 0 0 13 55,-0.1 25,-0.4 28,-0.1 27,-0.2 -0.375 58.7-142.7 -76.5 153.8 -4.3 7.8 19.6 59 64 X D S S+ 0 0 157 23,-0.1 -1,-0.1 -2,-0.1 23,-0.0 0.307 86.2 48.2-102.9 13.5 -8.0 8.5 19.4 60 65 X T S S- 0 0 85 21,-0.1 -2,-0.1 0, 0.0 2,-0.1 -0.968 96.1 -96.4-136.2 158.1 -8.1 7.9 15.6 61 66 X P - 0 0 77 0, 0.0 2,-0.5 0, 0.0 21,-0.2 -0.385 29.9-144.3 -73.6 148.4 -6.7 5.0 13.6 62 67 X T E -H 81 0B 1 19,-2.2 19,-2.8 50,-0.1 2,-0.4 -0.966 8.2-146.0-113.0 127.7 -3.2 5.3 11.9 63 68 X N E -H 80 0B 64 -2,-0.5 48,-2.0 17,-0.2 2,-0.7 -0.840 5.2-160.0 -91.6 131.4 -2.6 3.7 8.5 64 69 X I E -HI 79 110B 0 15,-2.8 15,-2.3 -2,-0.4 2,-0.3 -0.927 13.6-156.8-111.2 102.6 0.8 2.3 7.8 65 70 X Q E -HI 78 109B 56 44,-2.8 44,-2.3 -2,-0.7 2,-0.7 -0.617 6.1-145.6 -80.2 139.7 1.2 1.9 4.1 66 71 X L E +HI 77 108B 0 11,-2.6 10,-2.3 -2,-0.3 11,-0.9 -0.929 26.7 177.6-110.5 107.6 3.8 -0.5 2.8 67 72 X R E -HI 75 107B 50 40,-2.6 40,-2.9 -2,-0.7 2,-0.4 -0.899 19.3-146.1-118.6 140.8 5.3 0.8 -0.4 68 73 X L E S+HI 74 106B 19 6,-2.2 2,-0.8 -2,-0.4 6,-0.5 -0.844 75.6 0.4-106.9 139.7 8.0 -0.6 -2.6 69 74 X G S S+ 0 0 45 36,-1.8 37,-0.1 -2,-0.4 -1,-0.1 -0.124 128.6 6.2 86.1 -39.6 10.5 1.6 -4.5 70 75 X S S > S- 0 0 43 -2,-0.8 3,-1.8 35,-0.2 37,-0.2 -0.955 85.3 -91.8-164.6 166.5 9.4 5.0 -3.4 71 76 X P T 3 S+ 0 0 36 0, 0.0 -2,-0.1 0, 0.0 38,-0.1 0.704 131.5 36.8 -64.9 -20.7 6.9 6.6 -1.0 72 77 X T T 3 S+ 0 0 120 -5,-0.0 3,-0.1 -4,-0.0 -3,-0.1 0.099 100.3 111.6-112.6 19.7 4.3 6.6 -3.9 73 78 X G S < S- 0 0 17 -3,-1.8 -4,-0.2 1,-0.2 0, 0.0 0.088 81.7 -30.3 -74.7-170.2 5.4 3.3 -5.3 74 79 X T E -H 68 0B 97 -6,-0.5 -6,-2.2 -7,-0.1 2,-0.8 -0.239 60.7-142.0 -49.2 120.2 3.6 -0.1 -5.4 75 80 X L E +H 67 0B 71 -8,-0.2 -8,-0.2 -3,-0.1 -1,-0.1 -0.802 23.5 176.6 -86.1 108.7 1.4 -0.3 -2.4 76 81 X I E - 0 0 5 -10,-2.3 22,-2.3 -2,-0.8 2,-0.3 0.626 61.5 -34.4 -90.3 -15.4 1.5 -4.0 -1.2 77 82 X G E -H 66 0B 12 -11,-0.9 -11,-2.6 20,-0.2 2,-0.3 -0.952 49.6-125.6 173.8 175.5 -0.7 -3.5 1.9 78 83 X T E -H 65 0B 48 18,-0.4 2,-0.6 -2,-0.3 -13,-0.2 -0.955 11.0-153.0-145.1 120.2 -1.8 -1.2 4.7 79 84 X L E -H 64 0B 5 -15,-2.3 -15,-2.8 -2,-0.3 2,-0.5 -0.847 14.3-156.4 -92.6 121.3 -1.7 -2.0 8.5 80 85 X T E -H 63 0B 76 -2,-0.6 2,-0.6 -17,-0.2 -17,-0.2 -0.887 8.6-166.0-102.0 123.9 -4.4 0.1 10.3 81 86 X V E -H 62 0B 2 -19,-2.8 -19,-2.2 -2,-0.5 2,-0.2 -0.931 7.1-177.6-119.1 110.8 -3.6 0.6 14.0 82 87 X A - 0 0 59 -2,-0.6 -23,-0.1 -21,-0.2 -26,-0.1 -0.443 52.5 -52.3 -88.4 176.2 -6.2 1.8 16.5 83 88 X S - 0 0 67 -25,-0.4 -26,-0.2 -2,-0.2 -1,-0.2 -0.219 38.9-166.2 -51.7 136.7 -5.5 2.5 20.2 84 89 X T - 0 0 15 -28,-2.1 -1,-0.1 2,-0.2 -27,-0.1 0.255 64.7 -84.4-100.6 1.6 -3.9 -0.4 22.1 85 90 X G S S- 0 0 59 -29,-0.8 2,-0.3 -27,-0.2 -28,-0.2 0.070 98.1 -6.6 116.3 -17.0 -4.7 1.3 25.4 86 91 X G E > S-D 56 0A 13 -30,-0.9 3,-1.4 3,-0.3 -30,-0.6 -0.925 77.4 -86.1 168.0 165.9 -1.7 3.6 25.6 87 92 X W E 3 S+ 0 0 104 -2,-0.3 -32,-0.1 1,-0.3 -30,-0.1 0.644 124.7 40.3 -69.7 -17.4 1.6 4.7 24.1 88 93 X N E 3 S+ 0 0 96 -32,-0.1 2,-0.8 1,-0.1 -67,-0.3 0.216 89.7 98.0-114.1 16.5 3.6 2.0 26.0 89 94 X N E < - 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