==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-MAY-10 3AIQ . COMPND 2 MOLECULE: BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR M.SUE,C.NAKAMURA,T.MIYAMOTO,S.YAJIMA . 491 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19044.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 360 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 1 0.2 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 . 37 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.9 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 3 1 3 0 0 0 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 3 2 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 PARALLEL BRIDGES PER LADDER . 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 12 A G 0 0 100 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 83.7 -24.5 11.0 -44.3 2 13 A P - 0 0 69 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.379 360.0-125.1 -72.9 133.0 -22.5 8.9 -43.9 3 14 A V - 0 0 116 1,-0.1 2,-0.4 -2,-0.1 0, 0.0 -0.223 33.2-176.9 -47.9 118.8 -25.0 7.7 -41.2 4 15 A F - 0 0 23 358,-0.1 2,-0.3 360,-0.0 -1,-0.1 -0.784 7.1-163.9-129.9 93.0 -23.1 7.5 -38.0 5 16 A T - 0 0 100 -2,-0.4 2,-0.2 1,-0.1 -2,-0.0 -0.523 12.3-144.0 -75.3 132.9 -25.0 6.1 -35.0 6 17 A K - 0 0 115 -2,-0.3 -1,-0.1 1,-0.1 410,-0.1 -0.585 25.5 -91.5 -97.0 159.8 -23.5 6.7 -31.6 7 18 A L - 0 0 28 -2,-0.2 -1,-0.1 1,-0.1 5,-0.1 -0.269 45.8-104.6 -62.6 152.5 -23.6 4.4 -28.6 8 19 A K > - 0 0 108 1,-0.1 3,-2.4 3,-0.0 4,-0.3 -0.550 37.4-108.7 -74.9 148.7 -26.5 4.8 -26.1 9 20 A P G > S+ 0 0 92 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.793 117.7 54.9 -50.6 -34.5 -25.3 6.6 -23.0 10 21 A W G 3 S+ 0 0 190 1,-0.2 -3,-0.0 0, 0.0 -2,-0.0 0.532 101.9 60.6 -79.3 -2.7 -25.5 3.5 -20.7 11 22 A Q G < S+ 0 0 86 -3,-2.4 -1,-0.2 2,-0.1 415,-0.1 0.391 77.6 110.6-101.2 0.6 -23.2 1.6 -23.2 12 23 A I S < S- 0 0 47 -3,-1.1 411,-0.1 -4,-0.3 407,-0.0 -0.614 76.0-110.5 -78.4 130.7 -20.3 4.0 -22.7 13 24 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.212 26.8-153.4 -60.4 149.9 -17.3 2.5 -20.9 14 25 A K > - 0 0 139 1,-0.1 3,-2.0 472,-0.0 4,-0.3 -0.888 27.2-115.9-119.4 152.1 -16.5 3.7 -17.4 15 26 A R G > S+ 0 0 48 470,-0.4 3,-2.1 -2,-0.3 -1,-0.1 0.889 113.8 63.6 -56.0 -39.0 -12.9 3.4 -16.0 16 27 A D G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.0 4,-0.1 0.482 79.7 81.7 -65.8 -3.2 -14.2 1.0 -13.3 17 28 A W G < S+ 0 0 82 -3,-2.0 2,-0.3 2,-0.1 -1,-0.3 0.761 96.2 52.2 -70.0 -23.5 -15.1 -1.5 -16.1 18 29 A F S < S- 0 0 12 -3,-2.1 411,-0.0 -4,-0.3 0, 0.0 -0.799 98.2-102.0-112.1 153.8 -11.4 -2.4 -15.9 19 30 A D > - 0 0 108 -2,-0.3 3,-1.6 1,-0.1 -1,-0.1 -0.202 37.9 -98.4 -73.1 167.4 -9.3 -3.3 -12.9 20 31 A K T 3 S+ 0 0 182 1,-0.3 -1,-0.1 -4,-0.1 -2,-0.0 0.762 121.9 54.8 -54.0 -29.8 -6.9 -0.9 -11.1 21 32 A D T 3 S+ 0 0 136 2,-0.1 -1,-0.3 419,-0.0 -2,-0.0 0.652 80.7 108.4 -81.4 -17.3 -3.9 -2.4 -12.9 22 33 A F < - 0 0 9 -3,-1.6 2,-0.5 1,-0.1 418,-0.2 -0.324 63.2-139.3 -61.1 144.3 -5.3 -1.8 -16.4 23 34 A L E -a 440 0A 39 416,-2.0 418,-2.4 63,-0.0 2,-0.4 -0.926 16.3-167.9-119.4 124.5 -3.5 1.0 -18.3 24 35 A F E +a 441 0A 3 -2,-0.5 63,-2.5 416,-0.2 64,-1.3 -0.866 29.3 136.3-104.0 136.5 -4.9 3.7 -20.5 25 36 A G E -ab 442 88A 1 416,-2.4 418,-2.4 -2,-0.4 2,-0.3 -0.828 41.4-114.4-156.1-165.4 -2.6 5.8 -22.6 26 37 A A E -ab 443 89A 0 62,-1.3 64,-2.6 416,-0.3 2,-0.3 -0.956 23.4-141.5-143.5 159.1 -1.8 7.4 -25.9 27 38 A S E +ab 444 90A 0 416,-2.3 419,-1.8 -2,-0.3 418,-1.6 -0.879 20.7 161.6-129.5 158.6 0.9 6.9 -28.6 28 39 A T - 0 0 1 62,-1.8 2,-0.3 -2,-0.3 3,-0.1 -0.875 25.1-132.6-154.1 177.1 3.1 8.8 -31.0 29 40 A S > - 0 0 0 -2,-0.3 4,-1.1 62,-0.2 5,-0.3 -0.978 25.0-112.3-141.0 152.4 6.3 8.1 -33.0 30 41 A A H >> S+ 0 0 1 -2,-0.3 4,-2.3 1,-0.2 3,-0.9 0.901 112.3 42.6 -51.1 -57.4 9.5 10.1 -33.4 31 42 A Y H 34 S+ 0 0 14 103,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.838 112.0 57.6 -63.7 -30.1 9.3 11.1 -37.1 32 43 A Q H 34 S+ 0 0 2 -3,-0.2 418,-2.1 1,-0.1 -1,-0.2 0.709 126.1 8.8 -75.5 -18.8 5.6 11.8 -36.8 33 44 A I H << S+ 0 0 7 -4,-1.1 37,-2.7 -3,-0.9 35,-0.6 0.656 107.7 75.8-131.7 -28.1 5.9 14.5 -34.0 34 45 A E < + 0 0 7 -4,-2.3 37,-2.3 -5,-0.3 38,-0.4 0.885 55.7 178.5 -60.0 -50.9 9.4 15.5 -33.2 35 46 A G + 0 0 4 -5,-0.4 31,-0.3 29,-0.4 -1,-0.1 -0.506 45.7 105.4 75.5-150.5 10.6 17.8 -36.0 36 47 A A > + 0 0 8 29,-0.4 3,-1.4 1,-0.1 30,-0.2 0.869 46.9 171.5 41.1 45.0 14.1 19.2 -35.5 37 48 A W T 3 S+ 0 0 67 28,-1.3 -1,-0.1 1,-0.3 8,-0.1 0.675 75.4 23.0 -58.5 -22.3 15.1 16.8 -38.2 38 49 A N T 3 S+ 0 0 97 27,-0.2 3,-0.5 6,-0.1 -1,-0.3 0.064 97.0 127.1-132.3 21.9 18.6 18.2 -38.5 39 50 A E S X S- 0 0 62 -3,-1.4 3,-1.8 1,-0.2 4,-0.0 -0.583 70.9 -0.2 -90.9 147.1 19.0 19.8 -35.2 40 51 A D T 3 S- 0 0 86 1,-0.3 69,-0.2 -2,-0.2 -1,-0.2 0.834 133.2 -47.2 49.2 43.3 21.8 19.3 -32.6 41 52 A G T 3 S+ 0 0 53 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.414 89.6 156.7 86.1 -2.4 23.7 16.8 -34.7 42 53 A K < - 0 0 17 -3,-1.8 -1,-0.2 -6,-0.1 55,-0.2 -0.319 34.0-138.3 -59.5 137.1 20.8 14.6 -35.7 43 54 A G - 0 0 8 53,-2.6 2,-0.1 1,-0.1 58,-0.1 -0.519 27.9 -89.7 -91.8 163.9 21.5 12.6 -38.9 44 55 A P - 0 0 61 0, 0.0 95,-2.3 0, 0.0 96,-0.6 -0.455 37.9-148.2 -75.7 146.2 18.9 12.1 -41.6 45 56 A S B > -J 138 0B 0 93,-0.3 4,-2.5 94,-0.2 5,-0.2 -0.525 34.5 -96.3-102.7 174.7 16.6 9.1 -41.5 46 57 A T H > S+ 0 0 3 91,-3.0 4,-2.3 1,-0.2 5,-0.1 0.794 127.5 50.9 -61.8 -27.9 15.1 7.1 -44.4 47 58 A W H > S+ 0 0 0 90,-0.2 4,-2.4 2,-0.2 5,-0.3 0.853 106.4 51.9 -80.1 -33.7 12.0 9.2 -44.1 48 59 A D H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.970 116.1 43.6 -60.7 -49.9 13.9 12.5 -44.1 49 60 A H H X S+ 0 0 69 -4,-2.5 4,-2.1 2,-0.2 5,-0.3 0.906 112.2 51.4 -60.3 -47.9 15.5 11.3 -47.3 50 61 A F H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 7,-0.2 0.943 114.5 42.4 -57.1 -51.7 12.3 10.0 -48.8 51 62 A C H < S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.875 116.7 48.0 -64.4 -39.0 10.4 13.2 -48.3 52 63 A H H < S+ 0 0 73 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.767 120.4 35.9 -74.9 -26.2 13.3 15.4 -49.4 53 64 A T H < S+ 0 0 57 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.781 132.7 25.2 -96.7 -31.8 14.1 13.5 -52.5 54 65 A Y >< + 0 0 72 -4,-2.7 3,-2.3 -5,-0.3 -1,-0.2 -0.458 68.2 158.3-130.4 59.2 10.5 12.5 -53.6 55 66 A P G > + 0 0 53 0, 0.0 3,-1.8 0, 0.0 6,-0.2 0.790 69.5 68.3 -53.3 -31.4 8.3 15.2 -52.0 56 67 A E G 3 S+ 0 0 112 1,-0.3 5,-0.1 -3,-0.1 -5,-0.1 0.675 83.5 74.4 -64.1 -17.3 5.5 14.4 -54.5 57 68 A R G < S+ 0 0 78 -3,-2.3 2,-0.5 -7,-0.2 -1,-0.3 0.481 82.2 78.5 -76.6 -2.4 5.1 11.0 -52.8 58 69 A I S X S- 0 0 2 -3,-1.8 3,-2.5 1,-0.1 396,-0.2 -0.952 86.4-130.7-109.0 123.7 3.4 12.8 -49.9 59 70 A S T 3 S+ 0 0 82 394,-3.4 395,-0.1 -2,-0.5 -1,-0.1 0.799 104.6 28.7 -36.3 -54.7 -0.3 13.7 -50.6 60 71 A D T 3 S- 0 0 56 393,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.152 111.7-111.0-100.4 17.4 -0.1 17.3 -49.4 61 72 A M S < S+ 0 0 129 -3,-2.5 2,-0.2 -6,-0.2 -2,-0.1 0.833 75.9 129.9 59.3 34.6 3.6 17.8 -50.2 62 73 A T - 0 0 39 -7,-0.1 2,-0.3 391,-0.1 -1,-0.2 -0.547 34.2-172.9-110.5 178.6 4.5 18.0 -46.5 63 74 A N > - 0 0 39 -2,-0.2 4,-0.5 -3,-0.1 3,-0.4 -0.909 39.7 -91.1-156.8-176.7 7.1 16.2 -44.4 64 75 A G T 4 S+ 0 0 2 -2,-0.3 -29,-0.4 1,-0.2 -27,-0.2 0.111 78.0 117.0 -95.0 22.7 8.4 15.7 -40.9 65 76 A D T 4 S- 0 0 49 1,-0.1 -28,-1.3 -29,-0.1 -29,-0.4 0.904 103.9 -4.5 -53.6 -43.6 10.9 18.6 -40.8 66 77 A V T >4 S+ 0 0 64 -3,-0.4 3,-2.7 -31,-0.3 4,-0.2 0.706 83.7 162.2-118.5 -42.7 8.9 20.2 -38.0 67 78 A A T 3< S- 0 0 1 -4,-0.5 -34,-0.2 1,-0.3 -33,-0.1 -0.297 84.0 -23.2 54.2-130.0 5.8 18.1 -37.4 68 79 A A T 3 S- 0 0 2 -35,-0.6 -1,-0.3 -36,-0.1 -34,-0.1 0.336 87.5-124.3 -91.4 5.5 4.4 19.0 -34.0 69 80 A N X> + 0 0 36 -3,-2.7 4,-2.6 -36,-0.1 3,-1.3 0.853 52.9 160.0 54.2 40.0 7.8 20.2 -33.0 70 81 A S H 3> + 0 0 0 -37,-2.7 4,-1.0 1,-0.3 -36,-0.2 0.662 60.8 75.3 -66.6 -14.8 7.8 17.9 -30.0 71 82 A Y H 34 S+ 0 0 20 -37,-2.3 -1,-0.3 -38,-0.3 -36,-0.1 0.895 116.0 20.5 -62.1 -36.7 11.6 18.1 -29.9 72 83 A H H <4 S+ 0 0 89 -3,-1.3 3,-0.3 -38,-0.4 -2,-0.2 0.756 131.4 44.8-100.4 -31.3 11.1 21.5 -28.4 73 84 A L H >X + 0 0 48 -4,-2.6 3,-1.9 -39,-0.2 4,-0.8 0.133 67.7 121.5-104.2 21.6 7.5 21.3 -27.1 74 85 A Y H >X + 0 0 33 -4,-1.0 4,-2.4 1,-0.3 3,-0.7 0.809 68.1 66.8 -54.1 -32.6 7.5 17.9 -25.4 75 86 A E H 3> S+ 0 0 85 -3,-0.3 4,-2.0 1,-0.3 -1,-0.3 0.835 98.9 52.8 -59.1 -29.4 6.5 19.5 -22.1 76 87 A E H <> S+ 0 0 86 -3,-1.9 4,-1.9 2,-0.2 -1,-0.3 0.789 106.4 52.6 -75.4 -27.7 3.1 20.3 -23.8 77 88 A D H S+ 0 0 0 -4,-2.0 5,-2.1 2,-0.2 4,-1.0 0.928 113.4 47.1 -64.5 -45.6 -1.3 13.4 -21.1 82 93 A K H ><5S+ 0 0 114 -4,-2.5 3,-0.8 1,-0.2 -2,-0.2 0.926 109.1 53.4 -62.2 -46.6 -1.7 14.7 -17.6 83 94 A D H 3<5S+ 0 0 48 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.808 112.8 44.8 -60.0 -30.4 -4.8 16.7 -18.4 84 95 A M H 3<5S- 0 0 0 -4,-1.4 402,-0.3 -5,-0.2 -1,-0.3 0.606 111.2-123.2 -88.1 -13.8 -6.4 13.6 -19.8 85 96 A G T <<5 + 0 0 10 -4,-1.0 -3,-0.2 -3,-0.8 -61,-0.2 0.707 48.6 167.8 79.9 19.3 -5.3 11.5 -16.9 86 97 A M < - 0 0 3 -5,-2.1 -1,-0.2 -6,-0.2 -61,-0.2 -0.397 26.6-160.3 -66.5 143.4 -3.4 9.0 -19.1 87 98 A K S S+ 0 0 98 -63,-2.5 40,-3.1 1,-0.1 2,-0.4 0.574 72.0 44.6-100.4 -13.1 -1.2 6.6 -17.1 88 99 A V E -bc 25 127A 0 -64,-1.3 -62,-1.3 38,-0.2 2,-0.5 -0.983 56.8-165.5-135.5 144.6 1.0 5.6 -20.0 89 100 A Y E -bc 26 128A 2 38,-2.2 40,-2.6 -2,-0.4 2,-0.6 -0.983 9.5-161.0-128.6 117.0 2.7 7.3 -22.9 90 101 A R E +bc 27 129A 0 -64,-2.6 -62,-1.8 -2,-0.5 2,-0.3 -0.894 27.4 152.5 -99.7 118.0 4.0 5.2 -25.8 91 102 A F E - c 0 130A 4 38,-1.9 40,-2.9 -2,-0.6 2,-0.3 -0.881 34.0-121.4-137.5 169.2 6.6 7.0 -27.9 92 103 A S E - c 0 131A 2 -2,-0.3 2,-0.5 38,-0.2 40,-0.2 -0.822 14.0-126.5-118.2 157.3 9.6 6.1 -30.0 93 104 A I - 0 0 0 38,-2.0 2,-0.8 -2,-0.3 41,-0.2 -0.867 26.7-124.6-100.7 129.7 13.3 6.9 -30.0 94 105 A S >> - 0 0 3 -2,-0.5 4,-1.5 1,-0.2 3,-1.0 -0.649 14.8-159.6 -78.5 111.0 14.8 8.3 -33.2 95 106 A W H >> S+ 0 0 0 -2,-0.8 4,-3.3 1,-0.3 3,-0.5 0.921 92.4 51.2 -54.0 -48.9 17.7 6.1 -34.3 96 107 A S H 34 S+ 0 0 0 40,-0.6 -53,-2.6 1,-0.2 -1,-0.3 0.688 107.9 52.6 -66.2 -18.5 19.2 8.8 -36.4 97 108 A R H <4 S+ 0 0 1 -3,-1.0 13,-0.4 -55,-0.2 -1,-0.2 0.761 116.9 38.7 -85.7 -26.7 19.0 11.3 -33.5 98 109 A I H << S+ 0 0 0 -4,-1.5 9,-3.1 -3,-0.5 -2,-0.2 0.865 134.5 20.6 -87.5 -42.9 20.9 8.9 -31.2 99 110 A L >< - 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