==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-MAY-09 2WHJ . COMPND 2 MOLECULE: BETA-MANNANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AGARADHAERENS; . AUTHOR L.E.TAILFORD,V.M.A.DUCROS,J.E.FLINT,S.M.ROBERTS,C.MORLAND, . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 20 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 2 0 0 0 1 0 1 1 1 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 1 3 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 PARALLEL BRIDGES PER LADDER . 4 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 3 A A 0 0 107 0, 0.0 115,-0.4 0, 0.0 114,-0.3 0.000 360.0 360.0 360.0 108.3 69.5 1.1 11.1 2 4 A G - 0 0 14 113,-0.3 114,-0.3 114,-0.1 13,-0.2 -0.876 360.0 -20.8-149.0-104.3 70.5 3.3 9.2 3 5 A F + 0 0 5 112,-2.2 2,-0.3 -2,-0.2 9,-0.2 -0.210 50.6 174.2 -63.5 147.5 73.2 5.1 7.4 4 6 A Y E -A 11 0A 97 7,-2.3 7,-3.5 150,-0.1 2,-0.4 -0.993 23.6-133.2-150.8 160.8 76.8 5.0 8.6 5 7 A V E +A 10 0A 13 178,-0.3 2,-0.4 -2,-0.3 5,-0.2 -0.907 17.5 176.7-114.4 130.9 80.2 6.1 7.6 6 8 A D E > -A 9 0A 109 3,-2.7 3,-1.8 -2,-0.4 208,-0.1 -0.958 67.6 -47.7-133.9 115.7 83.4 4.0 7.6 7 9 A G T 3 S- 0 0 28 -2,-0.4 208,-0.4 1,-0.2 205,-0.0 -0.353 122.4 -19.7 59.5-138.5 86.5 5.7 6.2 8 10 A N T 3 S+ 0 0 61 206,-0.2 208,-0.5 202,-0.2 2,-0.4 0.188 120.2 91.9 -85.6 17.8 85.6 7.5 2.9 9 11 A T E < -A 6 0A 38 -3,-1.8 -3,-2.7 206,-0.1 2,-0.4 -0.946 61.2-150.7-118.2 136.7 82.5 5.3 2.3 10 12 A L E -A 5 0A 9 -2,-0.4 8,-2.8 8,-0.4 2,-0.4 -0.868 20.9-159.9 -96.7 130.8 78.9 6.0 3.2 11 13 A Y E -AB 4 17A 50 -7,-3.5 -7,-2.3 -2,-0.4 -9,-0.1 -0.930 11.3-131.7-115.4 141.1 76.9 2.7 3.8 12 14 A D > - 0 0 2 4,-3.0 3,-2.1 -2,-0.4 105,-0.1 -0.227 45.7 -86.3 -77.9 177.8 73.2 2.2 3.8 13 15 A A T 3 S+ 0 0 28 1,-0.3 -1,-0.1 103,-0.3 103,-0.0 0.586 129.6 57.0 -68.8 -13.5 71.5 0.3 6.6 14 16 A N T 3 S- 0 0 89 2,-0.2 -1,-0.3 -13,-0.0 -11,-0.1 0.155 121.7-105.8 -99.1 14.5 72.1 -3.0 4.9 15 17 A G S < S+ 0 0 23 -3,-2.1 -2,-0.2 1,-0.2 -12,-0.0 0.633 75.8 138.9 73.5 17.4 75.9 -2.3 4.8 16 18 A Q - 0 0 96 1,-0.1 -4,-3.0 -4,-0.1 -1,-0.2 -0.826 61.3-108.4-100.2 128.9 75.9 -1.5 1.1 17 19 A P B -B 11 0A 80 0, 0.0 2,-0.5 0, 0.0 -6,-0.3 -0.214 33.5-153.2 -52.8 141.3 78.1 1.5 -0.1 18 20 A F - 0 0 12 -8,-2.8 2,-0.7 225,-0.1 -8,-0.4 -0.988 10.4-169.1-128.6 118.4 75.8 4.3 -1.2 19 21 A V - 0 0 46 -2,-0.5 272,-0.4 272,-0.2 2,-0.1 -0.937 25.1-129.5-113.6 109.2 77.1 6.8 -3.7 20 22 A M + 0 0 3 -2,-0.7 226,-2.3 223,-0.2 2,-0.3 -0.404 32.3 170.6 -65.1 134.7 74.8 9.8 -3.9 21 23 A R E +c 246 0B 1 224,-0.2 26,-2.6 -2,-0.1 27,-0.7 -0.881 37.3 96.7-142.4 95.6 73.7 10.6 -7.5 22 24 A G E -cd 247 48B 0 224,-2.1 226,-2.6 -2,-0.3 2,-0.3 -0.777 58.7 -81.0-163.9-155.8 71.0 13.2 -7.3 23 25 A I E -cd 248 49B 1 25,-1.5 27,-2.3 224,-0.3 2,-0.4 -0.976 23.6-127.0-140.5 137.1 69.5 16.7 -7.4 24 26 A N E - d 0 50B 0 224,-2.8 227,-3.0 -2,-0.3 2,-0.5 -0.719 23.1-162.3 -79.4 138.3 69.0 19.7 -5.2 25 27 A H E - d 0 51B 0 25,-3.0 2,-2.3 -2,-0.4 27,-2.2 -0.990 17.7-139.4-124.9 122.1 65.4 21.0 -4.9 26 28 A G >> + 0 0 2 226,-0.5 3,-1.5 -2,-0.5 4,-0.7 -0.272 41.4 157.0 -79.1 57.1 64.8 24.6 -3.6 27 29 A H G >4 + 0 0 0 -2,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.841 61.6 64.9 -48.0 -46.9 61.8 23.5 -1.5 28 30 A A G 34 S+ 0 0 5 24,-1.6 3,-0.4 -3,-0.3 32,-0.3 0.806 108.5 41.3 -54.1 -31.9 62.0 26.5 1.0 29 31 A W G <4 S+ 0 0 86 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.551 127.2 31.1 -90.2 -14.9 61.3 28.9 -1.9 30 32 A Y S X< S+ 0 0 85 -3,-1.5 3,-1.4 -4,-0.7 -1,-0.2 -0.522 70.8 162.9-143.4 62.0 58.6 26.9 -3.6 31 33 A K G > S+ 0 0 34 -3,-0.4 3,-1.1 1,-0.3 -1,-0.1 0.798 70.1 58.7 -58.7 -33.9 57.0 25.0 -0.7 32 34 A D G 3 S+ 0 0 161 1,-0.2 3,-0.4 2,-0.1 -1,-0.3 0.637 93.0 70.1 -72.8 -15.0 53.8 24.0 -2.6 33 35 A T G X> + 0 0 20 -3,-1.4 4,-3.0 1,-0.2 3,-2.0 0.520 66.6 100.8 -82.3 -5.9 55.7 22.1 -5.3 34 36 A A H <> S+ 0 0 0 -3,-1.1 4,-2.3 1,-0.3 -1,-0.2 0.869 79.6 49.7 -53.1 -47.3 56.9 19.2 -3.1 35 37 A S H 34 S+ 0 0 72 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.588 121.8 37.2 -73.6 -6.1 54.4 16.6 -4.3 36 38 A T H <> S+ 0 0 61 -3,-2.0 4,-1.7 -4,-0.1 -2,-0.2 0.801 119.1 43.0-103.7 -52.9 55.2 17.5 -7.9 37 39 A A H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.2 0.848 109.4 58.1 -65.6 -39.2 59.0 18.1 -7.8 38 40 A I H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.4 5,-0.2 0.976 111.5 38.0 -67.1 -51.9 59.8 15.1 -5.6 39 41 A P H > S+ 0 0 24 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.894 115.6 55.6 -61.8 -33.0 58.4 12.4 -7.8 40 42 A A H X S+ 0 0 2 -4,-1.7 4,-0.6 2,-0.2 -2,-0.2 0.898 108.0 47.8 -65.9 -39.9 59.6 14.3 -11.0 41 43 A I H ><>S+ 0 0 0 -4,-2.5 5,-1.3 1,-0.2 3,-1.0 0.910 111.1 51.0 -64.7 -43.7 63.2 14.2 -9.6 42 44 A A H ><5S+ 0 0 21 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.883 102.4 61.4 -60.2 -37.6 62.8 10.5 -8.8 43 45 A E H 3<5S+ 0 0 123 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.701 96.3 60.9 -64.0 -20.2 61.6 9.9 -12.4 44 46 A Q T <<5S- 0 0 18 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.484 124.1-102.3 -83.4 -3.5 65.0 11.2 -13.6 45 47 A G T < 5 + 0 0 24 -3,-2.0 -3,-0.2 1,-0.3 2,-0.1 0.523 65.5 158.0 95.5 4.6 66.8 8.4 -11.8 46 48 A A < - 0 0 6 -5,-1.3 -1,-0.3 1,-0.1 -24,-0.2 -0.448 27.5-166.2 -61.4 135.4 68.0 10.4 -8.8 47 49 A N S S+ 0 0 3 -26,-2.6 33,-2.6 1,-0.2 2,-0.3 0.536 76.1 32.8 -92.8 -8.3 68.8 8.2 -5.8 48 50 A T E -de 22 80B 0 -27,-0.7 -25,-1.5 31,-0.3 2,-0.4 -0.993 63.1-160.6-148.1 140.2 69.0 11.2 -3.5 49 51 A I E -de 23 81B 0 31,-2.7 33,-3.1 -2,-0.3 2,-0.6 -0.993 13.5-145.9-121.6 133.5 67.3 14.6 -3.3 50 52 A R E -de 24 82B 0 -27,-2.3 -25,-3.0 -2,-0.4 2,-0.7 -0.906 19.5-152.8 -98.4 122.1 68.7 17.4 -1.3 51 53 A I E -de 25 83B 0 31,-2.9 33,-1.9 -2,-0.6 2,-0.6 -0.880 6.7-139.7-107.7 114.8 65.8 19.4 0.2 52 54 A V E - e 0 84B 0 -27,-2.2 -24,-1.6 -2,-0.7 2,-0.3 -0.614 28.4-178.7 -72.7 111.5 66.4 23.1 0.9 53 55 A L E - e 0 85B 0 31,-2.8 33,-2.6 -2,-0.6 2,-0.4 -0.835 16.1-143.8-108.9 154.7 64.6 24.0 4.3 54 56 A S - 0 0 0 -2,-0.3 8,-2.9 6,-0.2 31,-0.1 -0.956 10.8-158.7-118.0 135.8 64.4 27.3 6.1 55 57 A D - 0 0 14 -2,-0.4 6,-0.2 6,-0.2 -1,-0.1 0.200 63.4 -93.2 -89.0 13.7 64.5 27.9 9.8 56 58 A G S S+ 0 0 40 4,-0.2 5,-0.2 0, 0.0 -2,-0.0 0.398 98.7 115.2 92.4 -2.7 62.7 31.2 9.3 57 59 A G S S- 0 0 48 1,-0.1 3,-0.1 3,-0.1 -3,-0.0 0.908 96.0 -3.8 -70.3 -45.7 66.0 33.2 9.1 58 60 A Q S S+ 0 0 84 1,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.497 136.3 22.8-124.5 -13.5 65.9 34.5 5.5 59 61 A W S S- 0 0 79 3,-0.0 2,-0.3 0, 0.0 -30,-0.1 -0.768 104.8 -55.0-140.3-177.8 62.7 32.9 4.2 60 62 A E - 0 0 145 -32,-0.3 -6,-0.2 -2,-0.2 -4,-0.2 -0.523 64.8-109.1 -68.5 130.2 59.5 31.4 5.5 61 63 A K - 0 0 77 -2,-0.3 2,-0.7 -6,-0.2 -6,-0.2 -0.288 20.9-129.8 -60.7 139.2 60.1 28.7 8.1 62 64 A D - 0 0 0 -8,-2.9 -1,-0.1 -3,-0.1 -34,-0.0 -0.855 31.0-145.8 -92.1 115.7 59.4 25.1 7.1 63 65 A D > - 0 0 76 -2,-0.7 4,-2.1 1,-0.1 3,-0.3 -0.118 25.8 -95.8 -83.9 174.6 57.3 23.7 9.9 64 66 A I H > S+ 0 0 43 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.824 122.6 52.5 -65.3 -30.5 57.3 20.2 11.3 65 67 A D H > S+ 0 0 104 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.868 109.3 50.8 -74.0 -33.8 54.3 19.0 9.2 66 68 A T H > S+ 0 0 29 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.923 109.3 50.4 -64.0 -45.8 56.0 20.3 6.0 67 69 A I H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.942 110.9 48.9 -58.3 -48.6 59.2 18.3 7.0 68 70 A R H X S+ 0 0 109 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.914 111.2 52.2 -56.6 -42.8 57.1 15.1 7.6 69 71 A E H X S+ 0 0 97 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.920 110.9 43.8 -61.3 -47.3 55.4 15.7 4.2 70 72 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.893 113.5 51.5 -69.6 -38.9 58.7 16.0 2.2 71 73 A I H X S+ 0 0 4 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.958 110.9 48.5 -61.1 -47.2 60.3 13.1 3.9 72 74 A E H X S+ 0 0 87 -4,-2.6 4,-2.9 -5,-0.2 5,-0.2 0.920 110.9 50.3 -58.8 -46.1 57.3 10.9 3.2 73 75 A L H X S+ 0 0 35 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.927 111.5 48.9 -56.4 -45.4 57.3 12.0 -0.5 74 76 A A H <>S+ 0 0 1 -4,-2.6 5,-2.7 2,-0.2 -2,-0.2 0.943 114.0 45.7 -60.8 -47.8 61.1 11.2 -0.7 75 77 A E H ><5S+ 0 0 37 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.922 110.7 52.0 -59.4 -49.6 60.6 7.7 0.9 76 78 A Q H 3<5S+ 0 0 130 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.811 112.2 47.8 -57.7 -31.6 57.5 6.9 -1.3 77 79 A N T 3<5S- 0 0 49 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.233 116.5-115.7 -95.7 11.3 59.6 7.8 -4.4 78 80 A K T < 5 + 0 0 118 -3,-1.8 2,-0.4 1,-0.2 215,-0.3 0.841 69.7 132.9 60.3 39.6 62.6 5.7 -3.2 79 81 A M < - 0 0 0 -5,-2.7 -31,-0.3 -6,-0.1 -1,-0.2 -0.965 59.2-121.5-116.8 140.4 65.0 8.5 -2.7 80 82 A V E -e 48 0B 0 -33,-2.6 -31,-2.7 -2,-0.4 2,-0.6 -0.541 31.2-136.8 -65.6 135.1 67.3 9.3 0.2 81 83 A A E -ef 49 118B 1 36,-2.6 38,-2.7 -2,-0.2 2,-0.8 -0.909 15.2-166.4-102.2 119.2 66.5 12.7 1.6 82 84 A V E -ef 50 119B 0 -33,-3.1 -31,-2.9 -2,-0.6 2,-0.3 -0.908 17.6-163.2 -96.4 108.6 69.4 15.0 2.5 83 85 A V E +ef 51 120B 0 36,-2.4 38,-3.0 -2,-0.8 2,-0.3 -0.743 12.0 177.1 -94.3 144.9 67.6 17.7 4.5 84 86 A E E -ef 52 121B 0 -33,-1.9 -31,-2.8 -2,-0.3 2,-0.5 -1.000 30.8-131.1-149.3 145.9 69.5 21.0 5.0 85 87 A V E -e 53 0B 0 36,-0.9 39,-2.7 37,-0.3 3,-0.3 -0.873 21.5-173.3 -98.9 126.6 68.8 24.4 6.7 86 88 A H > + 0 0 17 -33,-2.6 3,-1.4 -2,-0.5 -32,-0.1 0.501 57.9 91.1-101.5 -5.2 69.8 27.2 4.2 87 89 A D T 3 S+ 0 0 5 -34,-0.3 -1,-0.2 1,-0.3 -33,-0.1 0.620 82.2 54.9 -76.5 -13.9 69.5 30.4 6.3 88 90 A A T > S+ 0 0 0 -3,-0.3 3,-2.4 36,-0.2 39,-0.5 0.207 74.3 149.2 -98.8 13.0 73.1 30.5 7.7 89 91 A T T < S- 0 0 19 -3,-1.4 37,-0.2 1,-0.3 36,-0.2 -0.243 76.4 -2.6 -50.3 121.0 74.6 30.4 4.2 90 92 A G T 3 S+ 0 0 14 35,-3.1 2,-0.5 1,-0.2 38,-0.4 0.471 99.9 135.4 77.1 2.3 77.9 32.4 4.2 91 93 A R < - 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