==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-JUN-13 3WD3 . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR T.HIROSE,N.MAITA,H.GOUDA,J.KOSEKI,T.YAMAMOTO,A.SUGAWARA,H.NA . 497 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20524.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 319 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 35 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 22.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 2 3 1 2 0 2 0 2 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 3 4 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 . 3 1 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 2 A S 0 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -77.4 -2.1 -26.9 -36.5 2 3 A T - 0 0 127 1,-0.1 2,-0.0 2,-0.0 0, 0.0 0.093 360.0-120.4 -45.9 119.7 -5.6 -25.5 -35.5 3 4 A R - 0 0 85 1,-0.1 2,-0.2 419,-0.0 -1,-0.1 -0.317 27.7-118.3 -57.0 130.2 -6.7 -22.6 -37.7 4 5 A K - 0 0 44 417,-0.1 394,-0.3 414,-0.1 393,-0.1 -0.492 30.8-112.3 -66.4 138.2 -7.4 -19.4 -35.7 5 6 A A E -a 398 0A 2 392,-2.8 394,-2.5 -2,-0.2 2,-0.4 -0.440 25.1-164.1 -68.0 146.8 -11.0 -18.2 -35.9 6 7 A V E -a 399 0A 0 392,-0.2 38,-3.0 -2,-0.1 39,-1.9 -0.917 13.1-173.8-133.0 102.4 -11.5 -14.9 -37.8 7 8 A I E -ab 400 45A 1 392,-2.6 394,-2.5 -2,-0.4 2,-0.5 -0.891 2.4-173.9-111.8 113.0 -15.0 -13.7 -36.9 8 9 A G E -ab 401 46A 0 37,-2.7 39,-2.4 -2,-0.6 2,-0.3 -0.909 19.7-132.0-112.4 128.4 -16.4 -10.6 -38.6 9 10 A Y E - b 0 47A 4 392,-2.5 395,-3.3 -2,-0.5 2,-0.6 -0.581 11.9-161.5 -73.0 134.9 -19.6 -8.9 -37.8 10 11 A Y E - b 0 48A 4 37,-2.6 39,-2.5 -2,-0.3 2,-0.5 -0.967 16.4-174.2-110.2 108.9 -21.9 -8.1 -40.7 11 12 A F E + b 0 49A 73 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.907 11.3 167.5-107.4 132.1 -24.3 -5.4 -39.4 12 13 A I - 0 0 5 37,-1.8 -2,-0.0 -2,-0.5 16,-0.0 -0.964 28.1-131.5-142.3 123.2 -27.2 -4.2 -41.5 13 14 A P >> - 0 0 34 0, 0.0 4,-2.0 0, 0.0 3,-0.8 -0.312 28.0-107.5 -72.9 160.1 -30.0 -2.0 -40.1 14 15 A T H 3> S+ 0 0 27 1,-0.3 4,-2.9 2,-0.2 52,-0.3 0.887 118.0 55.5 -51.0 -48.0 -33.7 -2.8 -40.8 15 16 A N H 3> S+ 0 0 96 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.870 108.0 49.6 -55.9 -34.9 -34.1 0.1 -43.2 16 17 A Q H <4 S+ 0 0 36 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.878 110.5 48.8 -77.0 -34.4 -31.2 -1.2 -45.4 17 18 A I H >< S+ 0 0 5 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.955 110.7 51.6 -61.9 -48.2 -32.6 -4.7 -45.5 18 19 A N H 3< S+ 0 0 48 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.753 122.6 31.0 -63.9 -23.9 -36.0 -3.3 -46.4 19 20 A N T 3< S+ 0 0 101 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 -0.089 90.2 170.5-119.1 32.2 -34.4 -1.3 -49.3 20 21 A Y < + 0 0 14 -3,-1.9 2,-0.3 2,-0.1 -3,-0.1 -0.134 4.1 153.7 -57.5 134.1 -31.6 -3.7 -50.0 21 22 A T - 0 0 35 -5,-0.1 3,-0.4 3,-0.1 7,-0.1 -0.970 39.1-153.3-156.9 145.4 -29.6 -3.1 -53.1 22 23 A E S S+ 0 0 59 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.329 91.8 57.9 -98.9 9.8 -26.1 -3.8 -54.3 23 24 A T S S+ 0 0 131 1,-0.2 2,-0.2 2,-0.0 -1,-0.2 0.096 94.6 61.7-129.3 23.5 -25.8 -0.9 -56.7 24 25 A D >> - 0 0 69 -3,-0.4 4,-2.5 4,-0.3 3,-2.2 -0.631 50.0-175.2-152.7 94.7 -26.4 2.2 -54.5 25 26 A T T 34 S+ 0 0 98 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.618 85.0 64.5 -71.1 -12.9 -24.0 2.9 -51.6 26 27 A S T 34 S+ 0 0 98 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.623 114.7 33.8 -81.3 -11.1 -26.1 5.9 -50.4 27 28 A V T <4 S+ 0 0 53 -3,-2.2 -2,-0.2 1,-0.3 -8,-0.1 0.807 140.5 13.0-101.6 -52.2 -28.8 3.3 -49.6 28 29 A V < - 0 0 0 -4,-2.5 -4,-0.3 1,-0.1 -1,-0.3 -0.896 67.1-172.5-122.0 100.3 -26.7 0.3 -48.6 29 30 A P S S+ 0 0 31 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.858 82.3 28.8 -58.0 -35.7 -23.1 1.4 -48.0 30 31 A F S S- 0 0 22 -5,-0.0 375,-0.1 3,-0.0 -8,-0.1 -0.646 76.8-178.4-134.5 78.0 -21.9 -2.2 -47.6 31 32 A P > - 0 0 3 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.260 44.4-102.3 -72.6 163.0 -23.9 -4.9 -49.5 32 33 A V G > S+ 0 0 3 1,-0.3 3,-2.4 2,-0.2 -10,-0.0 0.825 116.7 69.3 -56.0 -32.4 -23.1 -8.6 -49.4 33 34 A S G 3 S+ 0 0 58 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.733 85.0 68.8 -65.0 -19.0 -21.4 -8.4 -52.8 34 35 A N G < S+ 0 0 49 -3,-1.9 2,-1.4 1,-0.2 -1,-0.3 0.660 81.0 82.3 -70.0 -14.3 -18.5 -6.4 -51.3 35 36 A I S < S- 0 0 2 -3,-2.4 -1,-0.2 -4,-0.3 -3,-0.0 -0.747 78.9-166.0 -87.3 88.3 -17.6 -9.5 -49.4 36 37 A T > - 0 0 57 -2,-1.4 4,-2.9 1,-0.1 3,-0.3 -0.217 35.4 -98.8 -72.2 165.6 -15.7 -11.0 -52.3 37 38 A P H > S+ 0 0 58 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.849 125.5 55.2 -49.5 -41.9 -14.5 -14.7 -52.6 38 39 A A H > S+ 0 0 55 2,-0.2 4,-0.9 1,-0.2 -3,-0.0 0.913 110.5 44.1 -61.9 -44.0 -11.1 -13.6 -51.4 39 40 A K H >> S+ 0 0 26 -3,-0.3 3,-1.2 1,-0.2 4,-1.0 0.943 110.7 56.0 -63.1 -44.6 -12.6 -12.0 -48.2 40 41 A A H 3< S+ 0 0 0 -4,-2.9 3,-0.4 1,-0.3 -2,-0.2 0.845 105.5 51.6 -57.2 -35.3 -14.8 -15.0 -47.7 41 42 A K H 3< S+ 0 0 108 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.758 107.0 53.6 -72.4 -24.4 -11.8 -17.3 -47.7 42 43 A Q H << S+ 0 0 36 -3,-1.2 2,-0.3 -4,-0.9 -1,-0.2 0.642 99.5 73.8 -86.8 -16.3 -10.2 -15.1 -45.1 43 44 A L < - 0 0 0 -4,-1.0 -36,-0.2 -3,-0.4 3,-0.1 -0.682 51.7-172.0 -91.0 147.6 -13.1 -15.3 -42.6 44 45 A T S S+ 0 0 10 -38,-3.0 44,-2.2 1,-0.4 2,-0.3 0.646 79.6 16.0-102.3 -26.1 -14.1 -18.3 -40.6 45 46 A H E -bc 7 88A 3 -39,-1.9 -37,-2.7 42,-0.2 2,-0.5 -0.999 56.9-159.7-144.3 140.6 -17.4 -16.8 -39.4 46 47 A I E -bc 8 89A 0 42,-2.6 44,-2.4 -2,-0.3 2,-0.9 -0.994 16.6-149.7-114.3 129.0 -19.6 -13.9 -40.3 47 48 A N E -bc 9 90A 1 -39,-2.4 -37,-2.6 -2,-0.5 2,-0.3 -0.822 9.9-150.8-100.0 100.9 -21.9 -12.8 -37.5 48 49 A F E -bc 10 91A 2 42,-2.7 44,-2.8 -2,-0.9 2,-0.3 -0.564 31.7-117.8 -67.8 133.4 -25.0 -11.4 -39.1 49 50 A S E +b 11 0A 0 -39,-2.5 -37,-1.8 -2,-0.3 44,-0.1 -0.986 55.2 6.5-142.5 147.8 -26.4 -8.8 -36.8 50 51 A F E + 0 0 35 42,-0.5 12,-0.3 -2,-0.3 43,-0.2 0.510 44.6 151.3-126.2 139.4 -28.8 -8.0 -35.1 51 52 A L E - c 0 93A 0 41,-3.1 43,-2.8 -3,-0.3 2,-0.2 -0.523 30.6-153.2 -92.1-179.5 -31.8 -10.1 -34.3 52 53 A D E -I 60 0B 16 8,-2.6 8,-2.7 41,-0.2 2,-0.5 -0.700 20.1-103.0-141.3 178.0 -33.6 -9.5 -31.0 53 54 A I E -I 59 0B 4 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.992 40.4-149.1-112.7 123.8 -35.9 -11.1 -28.3 54 55 A N > - 0 0 49 4,-2.6 3,-1.8 -2,-0.5 4,-0.0 -0.146 32.2 -93.7 -85.4-177.2 -39.5 -10.0 -28.7 55 56 A S T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.605 125.6 66.0 -79.9 -11.4 -42.2 -9.6 -25.9 56 57 A N T 3 S- 0 0 97 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.360 117.7-119.3 -77.6 0.2 -43.3 -13.1 -26.7 57 58 A L S < S+ 0 0 39 -3,-1.8 2,-0.3 1,-0.2 -2,-0.2 0.857 72.8 123.5 61.6 39.1 -39.8 -13.9 -25.3 58 59 A E S S- 0 0 39 67,-0.1 -4,-2.6 66,-0.1 -1,-0.2 -0.928 74.1 -98.4-123.6 152.4 -38.6 -15.5 -28.5 59 60 A C E +I 53 0B 4 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.515 61.1 161.6 -60.8 129.4 -35.7 -14.8 -30.8 60 61 A A E -I 52 0B 19 -8,-2.7 -8,-2.6 -2,-0.2 2,-0.1 -0.990 42.7-106.9-151.5 155.5 -37.2 -12.7 -33.6 61 62 A W - 0 0 28 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.497 61.2 -80.4 -69.6 153.6 -36.3 -10.3 -36.4 62 63 A D > - 0 0 39 -12,-0.3 3,-2.3 1,-0.1 -1,-0.1 -0.373 47.3-124.4 -47.9 131.0 -37.2 -6.6 -35.8 63 64 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.755 108.3 62.4 -66.0 -18.8 -41.0 -6.7 -36.6 64 65 A A T 3 S+ 0 0 66 2,-0.1 2,-0.3 3,-0.0 -2,-0.1 0.477 80.6 118.6 -77.1 1.3 -40.6 -3.9 -39.2 65 66 A T < - 0 0 22 -3,-2.3 2,-0.7 1,-0.1 3,-0.1 -0.508 69.7-129.1 -73.0 131.2 -38.3 -6.2 -41.1 66 67 A N > - 0 0 79 -2,-0.3 4,-2.4 -52,-0.3 5,-0.2 -0.668 20.5-151.7 -72.1 115.6 -39.5 -7.2 -44.6 67 68 A D H > S+ 0 0 65 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.891 88.9 49.7 -65.6 -43.4 -39.2 -11.0 -44.5 68 69 A A H > S+ 0 0 71 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.915 113.4 48.0 -58.5 -43.3 -38.6 -11.7 -48.2 69 70 A K H > S+ 0 0 60 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.908 110.7 51.7 -65.0 -42.5 -35.8 -9.1 -48.3 70 71 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.947 110.4 47.9 -57.7 -48.8 -34.3 -10.5 -45.0 71 72 A R H X S+ 0 0 72 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.898 110.5 52.9 -60.5 -39.3 -34.2 -14.0 -46.5 72 73 A D H X S+ 0 0 57 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.921 109.7 47.0 -62.3 -46.1 -32.6 -12.7 -49.7 73 74 A V H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.954 114.5 47.2 -58.5 -48.7 -29.8 -10.9 -47.8 74 75 A V H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.909 108.6 55.1 -62.8 -42.2 -29.1 -14.0 -45.7 75 76 A N H X S+ 0 0 85 -4,-2.8 4,-2.0 -5,-0.2 -1,-0.2 0.881 105.0 53.9 -57.9 -38.0 -29.1 -16.2 -48.8 76 77 A R H X S+ 0 0 90 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.887 111.0 46.1 -61.8 -40.5 -26.5 -14.0 -50.3 77 78 A L H >< S+ 0 0 0 -4,-1.6 3,-1.3 1,-0.2 4,-0.3 0.942 112.7 47.7 -69.7 -46.2 -24.3 -14.5 -47.2 78 79 A T H >< S+ 0 0 29 -4,-3.1 3,-1.8 1,-0.3 4,-0.2 0.835 101.6 65.6 -68.0 -25.1 -24.8 -18.2 -47.0 79 80 A A H >< S+ 0 0 63 -4,-2.0 3,-2.0 1,-0.3 4,-0.3 0.815 87.4 72.2 -62.9 -24.8 -24.0 -18.5 -50.8 80 81 A L G X< S+ 0 0 17 -3,-1.3 3,-1.9 -4,-0.6 4,-0.4 0.745 77.3 77.7 -59.6 -21.8 -20.5 -17.3 -49.8 81 82 A K G X S+ 0 0 56 -3,-1.8 3,-1.3 -4,-0.3 -1,-0.3 0.751 75.4 75.2 -63.7 -19.2 -19.9 -20.7 -48.3 82 83 A A G < S+ 0 0 91 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.831 98.8 46.8 -57.5 -30.3 -19.4 -22.0 -51.9 83 84 A H G < S+ 0 0 81 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.543 123.4 28.1 -88.8 -8.5 -16.0 -20.3 -51.7 84 85 A N X - 0 0 10 -3,-1.3 3,-1.8 -4,-0.4 -1,-0.2 -0.756 56.3-165.8-160.3 99.4 -15.0 -21.6 -48.3 85 86 A P T 3 S+ 0 0 116 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.564 94.2 56.7 -69.3 -6.8 -16.2 -24.9 -46.8 86 87 A S T 3 S+ 0 0 55 -43,-0.1 2,-0.2 -5,-0.1 -5,-0.1 0.562 84.8 110.5 -90.5 -11.1 -15.0 -23.8 -43.3 87 88 A L < - 0 0 1 -3,-1.8 2,-0.4 -6,-0.2 -42,-0.2 -0.423 47.7-166.9 -77.6 136.0 -17.1 -20.6 -43.4 88 89 A R E -c 45 0A 22 -44,-2.2 -42,-2.6 -2,-0.2 2,-0.8 -0.958 15.7-150.0-117.0 141.5 -20.0 -20.2 -41.0 89 90 A I E -c 46 0A 0 -2,-0.4 47,-3.0 -44,-0.2 48,-0.5 -0.889 27.1-176.4-103.4 100.4 -22.7 -17.5 -41.2 90 91 A M E -c 47 0A 0 -44,-2.4 -42,-2.7 -2,-0.8 2,-0.4 -0.429 16.7-139.0 -82.1 165.6 -23.8 -17.1 -37.5 91 92 A F E -cd 48 138A 0 46,-1.4 48,-2.6 -44,-0.2 2,-0.4 -0.989 13.5-142.5-122.3 145.9 -26.6 -14.7 -36.4 92 93 A S E - d 0 139A 0 -44,-2.8 -41,-3.1 -2,-0.4 -42,-0.5 -0.887 4.4-155.0-108.3 139.9 -26.4 -12.5 -33.4 93 94 A I E +cd 51 140A 0 46,-2.4 48,-3.4 -2,-0.4 2,-0.5 -0.933 64.4 6.8-111.4 124.5 -29.1 -11.7 -30.9 94 95 A G E - 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