==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAY-06 2CN3 . COMPND 2 MOLECULE: BETA-1,4-XYLOGLUCAN HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR C.MARTINEZ-FLEITES,E.J.TAYLOR,C.I.P.D.GUERREIRO, . 1456 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 835 57.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 445 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 13 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.8 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-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 . 104 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 139 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 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 . 4 2 0 2 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 . 11 18 12 29 12 3 8 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 . 2 0 24 2 2 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 33 A V 0 0 63 0, 0.0 2,-0.2 0, 0.0 685,-0.1 0.000 360.0 360.0 360.0 123.9 -3.5 49.5 0.4 2 34 A T E -a 686 0A 101 683,-0.6 685,-2.7 1,-0.0 2,-0.3 -0.582 360.0-121.6 -97.7 163.4 -6.3 49.5 -2.3 3 35 A S E -a 687 0A 78 683,-0.2 685,-0.2 -2,-0.2 687,-0.1 -0.804 13.0-158.2-107.6 145.0 -10.1 49.4 -1.7 4 36 A V - 0 0 38 683,-2.6 2,-0.2 -2,-0.3 682,-0.0 -0.975 33.7-104.8-118.7 140.5 -12.7 46.9 -2.8 5 37 A P + 0 0 99 0, 0.0 722,-2.6 0, 0.0 2,-0.3 -0.426 43.8 177.6 -70.8 130.2 -16.4 47.9 -3.0 6 38 A Y E -F 726 0B 17 720,-0.3 2,-0.5 -2,-0.2 718,-0.0 -0.908 28.5-129.9-126.4 153.9 -18.6 46.6 -0.2 7 39 A K E -F 725 0B 143 718,-3.2 718,-1.8 -2,-0.3 2,-0.4 -0.937 29.3-161.6-102.1 129.4 -22.3 47.0 0.7 8 40 A W E +F 724 0B 19 -2,-0.5 2,-0.3 716,-0.2 716,-0.2 -0.880 20.3 146.4-115.7 141.4 -22.8 48.0 4.4 9 41 A D E -F 723 0B 55 714,-1.9 714,-2.7 -2,-0.4 2,-0.3 -0.958 45.1 -91.5-156.0 170.0 -25.9 47.7 6.6 10 42 A N E -F 722 0B 13 -2,-0.3 2,-0.5 712,-0.2 712,-0.3 -0.712 30.7-125.8 -82.7 140.9 -27.0 47.1 10.1 11 43 A V E -F 721 0B 0 710,-2.9 710,-0.5 -2,-0.3 2,-0.4 -0.800 49.1-107.9 -73.2 128.0 -27.9 43.6 11.3 12 44 A V + 0 0 25 445,-2.9 447,-0.1 -2,-0.5 444,-0.1 -0.514 55.6 156.6 -75.1 120.8 -31.4 44.5 12.6 13 45 A I - 0 0 0 -2,-0.4 347,-0.2 447,-0.2 -1,-0.2 0.675 48.8-143.8 -96.5 -38.6 -31.9 44.6 16.4 14 46 A G + 0 0 8 411,-0.2 409,-0.1 -3,-0.2 344,-0.1 0.381 63.8 45.8 89.1 136.6 -34.9 46.9 15.8 15 47 A G S S- 0 0 0 1,-0.2 2,-1.7 342,-0.2 386,-0.2 0.662 109.0 -84.4 79.3 19.5 -36.3 49.8 17.8 16 48 A G B -i 426 0C 2 409,-1.7 411,-2.7 406,-0.3 412,-0.5 -0.545 46.0-144.9 88.5 -76.2 -33.1 51.8 18.5 17 49 A G + 0 0 2 382,-2.3 2,-0.2 -2,-1.7 383,-0.2 0.369 66.8 51.3 95.7 -2.3 -32.0 49.9 21.6 18 50 A G S S- 0 0 6 381,-0.3 2,-0.6 -3,-0.1 -1,-0.3 -0.767 94.6 -60.9-146.7-167.6 -30.5 52.9 23.5 19 51 A F - 0 0 11 -2,-0.2 19,-1.6 408,-0.2 20,-0.3 -0.762 31.4-172.9 -94.0 116.8 -31.1 56.4 24.7 20 52 A M - 0 0 2 377,-0.8 17,-0.2 -2,-0.6 379,-0.1 -0.926 10.7-162.6-100.2 103.2 -31.8 59.2 22.2 21 53 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 16,-0.1 0.663 64.6 26.1 -66.2 -13.8 -31.8 62.3 24.5 22 54 A G E -J 36 0D 0 14,-1.1 14,-2.7 373,-0.1 2,-0.4 -0.996 47.9-167.2-155.1 146.6 -33.7 64.5 22.0 23 55 A I E -J 35 0D 1 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.985 18.9-164.4-123.7 137.5 -36.1 64.7 19.1 24 56 A V E -J 34 0D 24 10,-2.9 10,-2.6 -2,-0.4 2,-0.3 -0.979 4.6-158.8-130.8 119.4 -36.4 68.0 17.1 25 57 A F E -J 33 0D 14 -2,-0.4 2,-0.3 8,-0.2 8,-0.2 -0.743 27.7-115.2 -87.1 141.1 -39.2 68.9 14.7 26 58 A N - 0 0 1 6,-2.8 6,-0.2 -2,-0.3 5,-0.1 -0.597 20.0-139.1 -71.2 139.1 -38.6 71.7 12.1 27 59 A E S S+ 0 0 125 47,-0.3 -1,-0.1 -2,-0.3 3,-0.1 0.607 92.9 27.0 -77.6 -15.1 -40.9 74.6 12.8 28 60 A T S S+ 0 0 74 1,-0.2 2,-0.6 47,-0.1 -1,-0.1 0.699 106.9 66.3-123.7 -29.1 -41.8 75.3 9.1 29 61 A E S > S- 0 0 68 3,-0.1 3,-1.4 50,-0.0 -3,-0.3 -0.887 77.3-128.0-104.4 120.7 -41.6 72.1 7.0 30 62 A K T 3 S+ 0 0 118 -2,-0.6 3,-0.1 1,-0.2 -3,-0.1 -0.327 90.4 15.2 -62.6 139.3 -44.1 69.3 7.8 31 63 A D T 3 S+ 0 0 49 1,-0.2 2,-0.9 -5,-0.1 -1,-0.2 0.450 87.4 130.9 72.7 4.2 -42.6 65.8 8.3 32 64 A L < + 0 0 5 -3,-1.4 -6,-2.8 -6,-0.2 2,-0.4 -0.795 30.6 156.4 -87.5 105.7 -39.0 67.2 8.8 33 65 A I E -J 25 0D 0 -2,-0.9 12,-2.9 12,-0.3 2,-0.3 -0.985 23.1-168.7-133.9 142.3 -37.8 65.6 12.0 34 66 A Y E -JK 24 44D 0 -10,-2.6 -10,-2.9 -2,-0.4 2,-0.4 -0.925 4.7-159.6-125.3 155.4 -34.3 64.8 13.5 35 67 A A E -JK 23 43D 0 8,-2.2 8,-2.3 -2,-0.3 2,-0.4 -0.998 6.6-149.2-136.0 139.5 -33.2 62.7 16.4 36 68 A R E -JK 22 42D 1 -14,-2.7 -14,-1.1 -2,-0.4 2,-0.3 -0.892 7.8-151.7-113.3 140.7 -30.0 62.8 18.4 37 69 A A - 0 0 0 4,-2.7 32,-1.9 -2,-0.4 4,-0.3 -0.757 19.1-133.4-106.9 154.0 -28.2 59.9 20.2 38 70 A A S S- 0 0 3 -19,-1.6 -18,-0.1 -2,-0.3 -1,-0.1 0.869 106.3 -2.4 -68.8 -41.1 -25.9 59.9 23.2 39 71 A I S S+ 0 0 20 -20,-0.3 29,-0.2 29,-0.2 -1,-0.1 0.290 126.4 70.9-131.7 6.1 -23.3 57.6 21.6 40 72 A G S S- 0 0 2 1,-0.3 386,-0.2 27,-0.1 28,-0.2 0.052 88.1-121.6-124.8 24.2 -24.9 56.9 18.1 41 73 A G - 0 0 2 26,-2.9 -4,-2.7 -4,-0.3 -1,-0.3 -0.425 45.4 -58.8 78.1-146.4 -24.8 60.1 16.0 42 74 A A E -K 36 0D 1 -6,-0.2 13,-2.9 -2,-0.1 14,-0.5 -0.934 39.6-153.4-139.2 160.9 -28.0 61.6 14.5 43 75 A Y E -KL 35 54D 0 -8,-2.3 -8,-2.2 -2,-0.3 2,-0.4 -0.952 8.0-144.5-134.8 151.1 -30.9 60.6 12.3 44 76 A R E -KL 34 53D 39 9,-2.2 9,-2.9 -2,-0.3 -10,-0.2 -0.960 30.4-115.9-113.1 136.0 -33.3 62.3 9.9 45 77 A W E - L 0 52D 5 -12,-2.9 -12,-0.3 -2,-0.4 7,-0.2 -0.471 17.3-153.0 -68.7 137.3 -36.9 61.0 9.6 46 78 A D E >>> - L 0 51D 42 5,-3.0 4,-1.9 -2,-0.2 5,-1.3 -0.920 6.9-169.5-111.0 100.9 -38.0 59.6 6.2 47 79 A P T 345S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.755 81.6 62.5 -65.3 -23.7 -41.8 60.1 6.1 48 80 A S T 345S+ 0 0 101 1,-0.2 -2,-0.0 3,-0.1 0, 0.0 0.853 121.5 21.5 -70.3 -34.2 -42.2 57.9 2.9 49 81 A T T <45S- 0 0 76 -3,-0.7 -1,-0.2 2,-0.2 3,-0.1 0.566 98.8-127.3-103.8 -12.2 -40.9 54.8 4.8 50 82 A E T <5S+ 0 0 76 -4,-1.9 2,-0.3 1,-0.3 373,-0.2 0.936 72.6 117.8 54.8 47.5 -41.6 55.9 8.4 51 83 A T E < -L 46 0D 37 -5,-1.3 -5,-3.0 371,-0.1 2,-0.4 -0.918 65.5-113.0-135.2 165.5 -38.0 55.1 9.2 52 84 A W E -L 45 0D 5 371,-2.5 -7,-0.2 -2,-0.3 -18,-0.1 -0.817 19.9-146.8-104.0 142.7 -34.9 57.0 10.4 53 85 A I E -L 44 0D 47 -9,-2.9 -9,-2.2 -2,-0.4 2,-0.1 -0.931 19.0-125.4-110.4 122.7 -31.8 57.6 8.3 54 86 A P E -L 43 0D 41 0, 0.0 -11,-0.3 0, 0.0 3,-0.1 -0.442 24.0-173.7 -69.9 139.1 -28.4 57.8 10.0 55 87 A L + 0 0 9 -13,-2.9 3,-0.2 -2,-0.1 -12,-0.1 0.614 69.1 47.8-109.5 -18.3 -26.5 61.0 9.2 56 88 A L > + 0 0 1 -14,-0.5 3,-1.8 -16,-0.2 -1,-0.1 0.131 62.6 121.6-119.4 21.6 -22.9 60.8 10.7 57 89 A D T 3 + 0 0 21 1,-0.3 637,-3.2 637,-0.1 638,-1.8 0.613 61.0 77.5 -69.1 -11.6 -21.6 57.4 9.6 58 90 A H T 3 + 0 0 64 635,-0.2 2,-0.3 -3,-0.2 -1,-0.3 0.698 67.5 107.8 -67.4 -21.8 -18.6 58.9 7.8 59 91 A F < - 0 0 3 -3,-1.8 637,-1.8 633,-0.1 2,-0.1 -0.458 61.0-153.1 -64.3 119.1 -16.9 59.5 11.2 60 92 A Q > - 0 0 21 -2,-0.3 3,-2.2 635,-0.2 637,-0.1 -0.229 36.8 -80.6 -85.6-179.3 -14.0 57.0 11.4 61 93 A M G > S+ 0 0 30 1,-0.3 3,-1.1 2,-0.2 4,-0.2 0.742 127.1 59.4 -61.4 -28.0 -12.6 55.6 14.7 62 94 A D G 3 S+ 0 0 92 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.600 111.7 42.4 -73.6 -13.8 -10.4 58.7 15.4 63 95 A E G X S+ 0 0 45 -3,-2.2 3,-1.8 1,-0.1 -1,-0.2 -0.013 71.6 126.2-121.8 27.9 -13.5 60.8 15.4 64 96 A Y G X + 0 0 18 -3,-1.1 3,-2.3 1,-0.3 4,-0.3 0.833 64.3 71.5 -47.9 -38.9 -15.8 58.4 17.4 65 97 A S G > S+ 0 0 2 1,-0.3 3,-1.9 2,-0.2 22,-0.6 0.779 84.2 67.7 -51.8 -31.4 -16.5 61.3 19.8 66 98 A Y G < S+ 0 0 5 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.494 82.3 72.3 -78.8 -1.9 -18.6 63.1 17.2 67 99 A Y G < S+ 0 0 2 -3,-2.3 -26,-2.9 -4,-0.2 2,-1.0 0.571 77.7 92.3 -76.2 -12.1 -21.2 60.4 17.4 68 100 A G < - 0 0 0 -3,-1.9 19,-2.7 -4,-0.3 2,-0.9 -0.741 69.8-162.6 -83.3 102.9 -21.9 62.0 20.8 69 101 A V E +M 86 0E 0 -32,-1.9 17,-0.2 -2,-1.0 3,-0.1 -0.782 18.5 175.7-100.2 103.0 -24.7 64.5 19.7 70 102 A E E - 0 0 4 15,-1.9 61,-0.3 -2,-0.9 2,-0.3 0.857 69.7 -8.9 -71.0 -39.5 -25.1 67.2 22.3 71 103 A S E -M 85 0E 0 14,-1.3 14,-2.5 59,-0.1 2,-0.4 -0.990 55.3-154.1-159.7 152.0 -27.7 69.2 20.3 72 104 A I E -M 84 0E 1 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.999 10.9-168.5-132.1 135.1 -29.3 69.3 16.9 73 105 A A E -M 83 0E 7 10,-2.9 10,-2.8 -2,-0.4 2,-0.5 -0.993 5.2-160.2-129.4 131.3 -30.8 72.4 15.3 74 106 A T E -M 82 0E 15 -2,-0.4 -47,-0.3 8,-0.2 8,-0.2 -0.935 27.5-116.1-114.7 127.0 -33.0 72.5 12.1 75 107 A D - 0 0 0 6,-2.0 6,-0.2 -2,-0.5 -47,-0.1 -0.404 19.9-167.8 -71.9 120.1 -33.3 75.8 10.2 76 108 A P S S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 59,-0.0 0.741 90.6 46.4 -77.7 -23.2 -36.9 77.3 10.1 77 109 A V S S+ 0 0 75 1,-0.3 -2,-0.0 58,-0.2 3,-0.0 0.940 131.2 18.1 -80.2 -53.5 -36.0 79.8 7.4 78 110 A D S > S- 0 0 53 1,-0.1 3,-2.6 61,-0.1 -3,-0.3 -0.850 70.0-167.1-119.6 92.8 -34.1 77.4 5.2 79 111 A P T 3 S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 27,-0.1 0.543 81.7 74.9 -60.1 -7.7 -35.1 73.8 6.1 80 112 A N T 3 S+ 0 0 68 25,-0.1 26,-0.5 -6,-0.1 2,-0.3 0.715 83.8 84.5 -69.9 -22.3 -32.2 72.5 4.0 81 113 A R < + 0 0 46 -3,-2.6 -6,-2.0 23,-0.2 2,-0.3 -0.642 52.9 167.6 -89.1 138.3 -29.9 73.6 6.8 82 114 A V E -MN 74 103E 0 21,-1.9 21,-1.9 -2,-0.3 2,-0.3 -0.985 12.0-164.6-146.9 142.4 -29.1 71.5 9.9 83 115 A Y E -MN 73 102E 0 -10,-2.8 -10,-2.9 -2,-0.3 2,-0.4 -0.955 0.3-163.4-130.2 147.7 -26.5 71.9 12.6 84 116 A I E -MN 72 101E 0 17,-2.2 17,-3.4 -2,-0.3 2,-0.7 -0.997 16.4-145.4-133.8 133.4 -25.1 69.6 15.2 85 117 A V E -MN 71 100E 0 -14,-2.5 -15,-1.9 -2,-0.4 -14,-1.3 -0.902 35.9-169.9 -92.9 116.4 -23.1 70.2 18.3 86 118 A A E +MN 69 99E 0 13,-3.1 13,-2.3 -2,-0.7 -17,-0.2 -0.889 31.4 101.8-121.3 143.3 -20.9 67.1 18.5 87 119 A G - 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