==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAR-12 4E4P . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS SP.; . AUTHOR E.POZHARSKI,F.J.ST JOHN . 586 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26290.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 447 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 2.7 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 33 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 208 35.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 5 0 2 0 0 0 2 0 4 0 0 2 0 2 0 2 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 12 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 PARALLEL BRIDGES PER LADDER . 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 0 0 2 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 5 A A 0 0 127 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 131.9 37.0 -36.5 26.8 2 6 A P >> - 0 0 25 0, 0.0 4,-1.7 0, 0.0 3,-1.4 -0.610 360.0-129.4 -83.1 141.0 33.2 -36.0 26.4 3 7 A L H 3> S+ 0 0 71 -2,-0.3 4,-2.3 1,-0.3 3,-0.3 0.919 109.7 63.5 -47.5 -48.7 32.0 -32.5 25.3 4 8 A K H 34 S+ 0 0 57 29,-1.1 -1,-0.3 1,-0.2 7,-0.1 0.791 106.0 43.0 -42.2 -42.3 29.6 -32.7 28.2 5 9 A D H X4 S+ 0 0 86 -3,-1.4 3,-0.8 2,-0.2 -1,-0.2 0.817 110.0 55.3 -77.7 -37.9 32.6 -32.8 30.7 6 10 A V H 3< S+ 0 0 70 -4,-1.7 3,-0.3 -3,-0.3 -2,-0.2 0.926 117.1 35.3 -63.0 -43.9 34.6 -30.1 29.0 7 11 A Y T >X S+ 0 0 31 -4,-2.3 4,-2.1 1,-0.2 3,-0.9 0.112 80.2 127.5-100.0 24.6 31.7 -27.5 29.1 8 12 A K T <4 S+ 0 0 146 -3,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.826 82.0 32.1 -49.6 -47.5 30.3 -28.6 32.5 9 13 A N T 34 S+ 0 0 149 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.620 121.1 55.1 -86.0 -11.4 30.3 -25.2 34.2 10 14 A D T <4 S- 0 0 46 -3,-0.9 2,-0.3 1,-0.3 278,-0.2 0.941 113.7 -35.9 -92.8 -59.4 29.6 -23.4 30.8 11 15 A F < - 0 0 10 -4,-2.1 -1,-0.3 -7,-0.1 279,-0.3 -0.990 62.6 -84.3-165.6 157.3 26.4 -24.7 29.2 12 16 A L E -a 290 0A 37 277,-2.8 279,-2.6 -2,-0.3 2,-0.5 -0.457 38.3-137.5 -65.1 140.9 24.4 -27.9 28.6 13 17 A I E -a 291 0A 1 277,-0.2 22,-2.8 -2,-0.1 23,-1.4 -0.927 32.5-175.1-104.5 125.2 25.6 -30.0 25.6 14 18 A G E -ab 292 36A 0 277,-2.7 279,-2.4 -2,-0.5 2,-0.3 -0.764 20.9-162.6-122.8 163.8 22.7 -31.3 23.6 15 19 A N E -ab 293 37A 34 21,-1.7 23,-1.7 -2,-0.3 2,-0.4 -0.993 21.3-127.0-142.4 150.6 21.6 -33.4 20.7 16 20 A A E + b 0 38A 15 277,-1.2 2,-0.3 -2,-0.3 23,-0.2 -0.830 40.7 173.9 -92.3 133.9 18.6 -33.9 18.5 17 21 A I E - b 0 39A 6 21,-2.5 23,-2.9 -2,-0.4 24,-0.3 -0.838 25.3-146.0-136.3 171.4 17.3 -37.4 18.4 18 22 A S > - 0 0 64 -2,-0.3 3,-0.6 21,-0.2 20,-0.0 -0.726 46.4 -86.6-121.0 174.1 14.5 -39.8 17.2 19 23 A A T 3 S+ 0 0 76 -2,-0.2 20,-0.0 1,-0.2 -2,-0.0 0.879 123.8 59.6 -45.3 -48.1 12.9 -43.0 18.6 20 24 A E T > S+ 0 0 122 2,-0.1 3,-0.6 6,-0.0 6,-0.2 0.783 95.0 70.7 -66.0 -22.1 15.7 -45.3 17.1 21 25 A D T < S+ 0 0 39 -3,-0.6 6,-0.1 1,-0.2 3,-0.1 -0.263 85.6 57.9 -64.2 176.1 18.3 -43.3 19.1 22 26 A L T 3 S+ 0 0 20 1,-0.2 2,-0.4 4,-0.2 -1,-0.2 0.674 88.8 103.6 74.9 5.4 17.6 -44.5 22.7 23 27 A E S X> S- 0 0 106 -3,-0.6 4,-1.6 0, 0.0 3,-0.9 -0.975 88.8 -64.8-123.5 137.1 18.2 -48.2 21.7 24 28 A G H 3> S+ 0 0 48 -2,-0.4 4,-1.3 1,-0.2 3,-0.1 0.179 121.3 16.6 37.6-112.5 21.3 -50.3 22.5 25 29 A T H 3> S+ 0 0 125 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.870 129.0 49.4 -67.4 -39.6 24.4 -49.0 20.8 26 30 A R H <> S+ 0 0 138 -3,-0.9 4,-1.8 -6,-0.2 -1,-0.2 0.804 105.4 60.7 -67.4 -30.2 23.1 -45.5 19.9 27 31 A L H X S+ 0 0 17 -4,-1.6 4,-2.3 1,-0.2 5,-0.2 0.901 100.8 50.4 -68.2 -42.6 21.8 -45.0 23.5 28 32 A E H X S+ 0 0 114 -4,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.855 111.4 47.7 -68.2 -34.8 25.2 -45.3 25.2 29 33 A L H X S+ 0 0 114 -4,-1.1 4,-1.8 2,-0.2 5,-0.2 0.894 109.4 56.0 -67.8 -40.9 26.9 -42.7 22.9 30 34 A L H X S+ 0 0 9 -4,-1.8 4,-1.8 1,-0.2 3,-0.3 0.968 113.0 39.1 -53.2 -55.5 24.0 -40.4 23.5 31 35 A K H < S+ 0 0 51 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.852 111.1 58.3 -66.1 -38.8 24.4 -40.5 27.3 32 36 A M H < S+ 0 0 117 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.886 119.8 26.4 -58.9 -37.4 28.2 -40.4 27.3 33 37 A H H < S+ 0 0 43 -4,-1.8 -29,-1.1 -3,-0.3 2,-0.3 0.719 113.8 56.9-104.1 -18.0 28.3 -37.2 25.3 34 38 A H < - 0 0 20 -4,-1.8 -20,-0.2 -5,-0.2 -1,-0.1 -0.904 39.3-172.5-130.8 141.8 25.1 -35.2 26.0 35 39 A D S S+ 0 0 42 -22,-2.8 38,-2.8 -2,-0.3 2,-0.3 0.570 80.7 34.3 -98.1 -22.7 23.1 -33.7 28.9 36 40 A V E -bc 14 73A 0 -23,-1.4 -21,-1.7 36,-0.2 2,-0.3 -0.971 62.9-163.1-137.9 149.3 20.1 -32.6 27.0 37 41 A V E -bc 15 74A 0 36,-2.0 38,-2.8 -2,-0.3 2,-0.4 -0.929 5.9-157.0-132.1 157.1 18.0 -33.9 24.0 38 42 A T E -bc 16 75A 2 -23,-1.7 -21,-2.5 -2,-0.3 2,-0.4 -0.982 28.4-118.5-126.1 141.8 15.5 -32.3 21.7 39 43 A A E -b 17 0A 1 36,-0.7 4,-0.2 -2,-0.4 -21,-0.2 -0.669 17.9-149.4 -83.6 132.3 13.0 -34.5 19.8 40 44 A G S S- 0 0 6 -23,-2.9 -1,-0.2 -2,-0.4 -22,-0.1 0.857 83.1 -12.3 -63.3 -39.3 13.6 -34.0 16.1 41 45 A N S > S+ 0 0 92 -24,-0.3 3,-1.4 -3,-0.1 6,-0.2 0.548 111.4 86.7-135.1 -26.8 10.0 -34.6 15.1 42 46 A A T 3 S+ 0 0 25 1,-0.2 18,-0.2 17,-0.1 -2,-0.1 0.556 93.3 44.6 -70.0 -13.1 7.9 -36.1 17.9 43 47 A M T 3 S+ 0 0 2 34,-0.5 -1,-0.2 -4,-0.2 5,-0.0 0.228 84.1 117.8-114.8 8.6 6.8 -32.8 19.6 44 48 A K S X> S- 0 0 9 -3,-1.4 4,-1.1 1,-0.1 3,-0.9 -0.352 80.5-105.3 -72.2 161.7 5.9 -30.9 16.5 45 49 A P H 3> S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 3,-0.3 0.830 118.4 54.1 -63.7 -32.6 2.3 -29.7 16.0 46 50 A D H 34 S+ 0 0 64 38,-2.1 39,-0.1 1,-0.2 38,-0.1 0.790 111.1 46.4 -71.6 -24.9 1.5 -32.4 13.4 47 51 A A H <4 S+ 0 0 38 -3,-0.9 -1,-0.2 37,-0.3 13,-0.2 0.725 119.3 38.8 -88.8 -17.7 2.6 -35.1 15.7 48 52 A L H < S+ 0 0 2 -4,-1.1 8,-2.1 -3,-0.3 -2,-0.2 0.722 131.1 17.4-109.0 -25.1 0.8 -33.8 18.7 49 53 A Q < + 0 0 4 -4,-2.4 6,-0.2 6,-0.2 -1,-0.2 -0.448 63.7 162.9-143.2 73.2 -2.5 -32.6 17.4 50 54 A P S S+ 0 0 52 0, 0.0 2,-0.3 0, 0.0 38,-0.2 0.771 72.5 21.9 -73.2 -25.5 -3.2 -34.0 13.9 51 55 A T B > S-I 54 0B 76 3,-0.7 3,-2.2 36,-0.1 2,-0.0 -0.940 107.7 -68.9-132.4 159.8 -6.9 -33.2 13.8 52 56 A K T 3 S- 0 0 125 -2,-0.3 3,-0.1 1,-0.3 -3,-0.0 -0.212 116.9 -4.7 -49.3 118.3 -9.0 -30.7 15.8 53 57 A G T 3 S+ 0 0 59 1,-0.1 2,-1.0 -4,-0.1 -1,-0.3 0.409 102.5 118.2 86.0 -0.5 -9.2 -31.7 19.6 54 58 A N B < -I 51 0B 78 -3,-2.2 -3,-0.7 -5,-0.1 2,-0.4 -0.727 43.4-174.0-108.6 81.9 -7.3 -34.9 19.0 55 59 A F - 0 0 50 -2,-1.0 2,-0.5 -6,-0.2 -6,-0.2 -0.622 6.7-166.7 -75.9 128.6 -4.2 -34.9 21.0 56 60 A T + 0 0 55 -8,-2.1 4,-0.3 -2,-0.4 3,-0.1 -0.873 24.7 151.2-122.9 94.1 -1.8 -37.7 20.4 57 61 A F > + 0 0 24 -2,-0.5 4,-3.3 2,-0.1 5,-0.2 0.396 40.7 99.7-103.5 0.8 0.9 -37.9 23.1 58 62 A T H > S+ 0 0 124 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.937 88.1 39.0 -57.9 -55.6 1.7 -41.6 23.3 59 63 A A H > S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.912 118.5 48.4 -62.7 -49.1 4.9 -41.7 21.2 60 64 A A H > S+ 0 0 5 -4,-0.3 4,-2.6 -18,-0.2 5,-0.2 0.933 112.0 50.6 -56.9 -46.0 6.2 -38.4 22.6 61 65 A D H X S+ 0 0 32 -4,-3.3 4,-2.9 1,-0.2 5,-0.3 0.907 108.4 52.3 -57.9 -42.6 5.5 -39.6 26.2 62 66 A A H X S+ 0 0 61 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.928 111.9 46.1 -60.9 -42.0 7.4 -42.8 25.6 63 67 A M H X S+ 0 0 14 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.939 113.8 46.0 -68.0 -48.3 10.4 -40.9 24.3 64 68 A I H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.930 109.4 54.6 -66.4 -40.8 10.5 -38.4 27.1 65 69 A D H X S+ 0 0 76 -4,-2.9 4,-2.8 -5,-0.2 -1,-0.2 0.922 110.7 47.5 -54.4 -42.1 10.0 -40.9 29.8 66 70 A K H X S+ 0 0 87 -4,-1.8 4,-1.3 -5,-0.3 -2,-0.2 0.908 109.8 50.7 -68.7 -40.7 13.0 -42.9 28.5 67 71 A V H <>S+ 0 0 0 -4,-2.1 5,-2.2 2,-0.2 3,-0.3 0.947 114.3 46.0 -59.9 -45.5 15.3 -39.8 28.2 68 72 A L H ><5S+ 0 0 74 -4,-2.6 3,-2.0 1,-0.3 -2,-0.2 0.927 109.1 54.1 -63.3 -47.9 14.4 -38.9 31.8 69 73 A A H 3<5S+ 0 0 76 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.793 105.3 57.0 -52.7 -30.7 14.9 -42.4 33.0 70 74 A E T 3<5S- 0 0 50 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.447 121.2-103.9 -88.5 3.9 18.4 -42.2 31.4 71 75 A G T < 5S+ 0 0 70 -3,-2.0 2,-0.2 1,-0.3 -3,-0.2 0.589 80.4 122.4 88.3 10.2 19.5 -39.2 33.4 72 76 A M < - 0 0 8 -5,-2.2 -1,-0.3 1,-0.0 -36,-0.2 -0.682 55.9-123.9-108.1 164.2 19.1 -36.6 30.6 73 77 A K E -c 36 0A 99 -38,-2.8 -36,-2.0 -2,-0.2 2,-0.4 -0.533 20.3-136.4 -97.4 164.3 17.1 -33.4 30.2 74 78 A M E -c 37 0A 1 51,-0.3 53,-2.7 -38,-0.2 54,-0.5 -0.984 6.0-157.7-127.6 134.6 14.7 -32.5 27.5 75 79 A H E -cd 38 128A 0 -38,-2.8 -36,-0.7 -2,-0.4 2,-0.5 -0.920 26.4-128.4-103.7 128.8 14.2 -29.4 25.5 76 80 A G E - d 0 129A 0 52,-3.1 54,-2.4 -2,-0.5 2,-0.3 -0.707 21.8-149.3 -84.6 126.2 10.7 -29.0 24.0 77 81 A H E - d 0 130A 3 -2,-0.5 -34,-0.5 1,-0.2 54,-0.1 -0.953 50.6 -11.0-141.7 115.6 10.4 -28.3 20.2 78 82 A V E + 0 0 0 52,-0.6 -1,-0.2 -2,-0.3 53,-0.2 0.676 34.1 167.3-153.6 144.8 8.1 -26.7 18.9 79 83 A L E S+ 0 0 4 51,-2.7 2,-0.4 1,-0.2 52,-0.2 0.882 85.0 26.6 -77.8 -33.2 4.7 -25.2 19.8 80 84 A V E S+ d 0 132A 2 51,-1.0 53,-1.6 50,-0.3 2,-0.3 -0.997 70.4 138.1-139.2 121.2 4.1 -22.9 16.8 81 85 A W - 0 0 19 -2,-0.4 53,-0.1 51,-0.2 54,-0.0 -0.975 50.5-130.1-158.2 158.2 5.5 -23.2 13.3 82 86 A H S S+ 0 0 52 51,-0.4 2,-0.3 -2,-0.3 3,-0.2 0.363 93.7 63.5 -92.5 -0.7 4.5 -22.9 9.6 83 87 A Q S S+ 0 0 98 1,-0.2 -37,-0.1 3,-0.0 -2,-0.0 -0.897 105.5 15.6-115.3 161.7 5.9 -26.3 8.7 84 88 A Q S S+ 0 0 65 -2,-0.3 -38,-2.1 1,-0.2 -37,-0.3 0.889 96.1 125.6 46.3 49.2 4.8 -29.8 10.0 85 89 A S - 0 0 33 -40,-0.2 -1,-0.2 -3,-0.2 2,-0.1 -0.997 65.3-115.3-143.8 122.7 1.7 -28.1 11.2 86 90 A P > - 0 0 22 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.408 17.8-125.7 -71.8 144.8 -1.7 -29.4 10.2 87 91 A A G >> S+ 0 0 63 1,-0.3 3,-1.7 2,-0.2 4,-1.6 0.797 100.2 70.9 -57.6 -36.0 -4.0 -27.2 8.1 88 92 A W G 34 S+ 0 0 51 1,-0.3 -1,-0.3 -38,-0.2 -37,-0.1 0.725 85.0 72.2 -61.2 -26.5 -7.1 -27.3 10.4 89 93 A L G <4 S- 0 0 2 -3,-1.6 -1,-0.3 1,-0.2 21,-0.2 0.873 122.8 -0.4 -54.2 -38.4 -5.3 -25.0 13.0 90 94 A N T <4 S+ 0 0 10 -3,-1.7 12,-2.1 -4,-0.3 2,-0.3 0.356 123.9 46.9-142.1 9.0 -5.5 -21.9 10.9 91 95 A T E < -J 101 0C 22 -4,-1.6 2,-0.3 10,-0.3 8,-0.1 -0.912 49.9-166.6-145.0 167.9 -7.2 -22.6 7.5 92 96 A K E -J 100 0C 108 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.962 32.7-101.6-148.8 165.6 -10.2 -24.2 6.0 93 97 A K E -J 99 0C 125 -2,-0.3 6,-0.2 6,-0.2 -2,-0.0 -0.823 37.0-144.9 -87.9 127.8 -11.4 -25.2 2.5 94 98 A D > - 0 0 50 4,-3.3 3,-1.3 -2,-0.5 -1,-0.1 -0.032 40.8 -79.0 -75.9-175.2 -14.0 -22.8 1.1 95 99 A D T 3 S+ 0 0 164 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.647 129.4 47.4 -61.6 -15.7 -16.8 -23.9 -1.2 96 100 A N T 3 S- 0 0 124 2,-0.2 -1,-0.2 0, 0.0 3,-0.1 -0.066 122.6 -94.9-123.7 29.0 -14.6 -24.3 -4.3 97 101 A N S < S+ 0 0 132 -3,-1.3 2,-0.4 1,-0.2 -2,-0.1 0.626 79.8 138.1 72.3 17.0 -11.7 -26.2 -2.8 98 102 A N - 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