==== 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 3WD2 . 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) . 20473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 64.6 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 . 38 7.6 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 1 0 0 0 0 0 1 0 0 0 1 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 0 162 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.6 -1.6 -26.3 -35.5 2 3 A T - 0 0 133 1,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.480 360.0 -91.5 -85.5 148.9 -5.4 -25.6 -35.7 3 4 A R - 0 0 88 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.305 36.9-122.4 -66.1 129.4 -6.8 -22.6 -37.7 4 5 A K - 0 0 44 417,-0.1 394,-0.3 -2,-0.1 2,-0.1 -0.450 30.8-114.1 -64.9 137.5 -7.4 -19.3 -35.7 5 6 A A E -a 398 0A 2 392,-3.0 394,-2.6 -2,-0.1 2,-0.4 -0.474 25.3-164.9 -67.6 145.1 -11.0 -18.1 -35.9 6 7 A V E -a 399 0A 0 392,-0.2 38,-3.1 -2,-0.1 39,-1.9 -0.920 12.1-173.6-132.2 103.1 -11.5 -14.8 -37.8 7 8 A I E -ab 400 45A 1 392,-2.7 394,-2.6 -2,-0.4 2,-0.5 -0.897 3.2-173.2-112.3 114.5 -15.0 -13.6 -36.9 8 9 A G E -ab 401 46A 0 37,-2.4 39,-2.3 -2,-0.6 2,-0.3 -0.924 19.3-133.9-111.6 125.0 -16.4 -10.5 -38.7 9 10 A Y E - b 0 47A 4 392,-2.3 395,-3.4 -2,-0.5 2,-0.6 -0.574 11.8-160.5 -70.6 136.1 -19.6 -8.9 -37.8 10 11 A Y E - b 0 48A 4 37,-2.7 39,-2.5 -2,-0.3 2,-0.5 -0.972 15.9-174.1-112.5 109.1 -21.9 -8.0 -40.7 11 12 A F E + b 0 49A 74 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.916 11.1 168.0-108.3 130.2 -24.3 -5.4 -39.5 12 13 A I - 0 0 6 37,-1.8 5,-0.1 -2,-0.5 -2,-0.0 -0.958 28.4-131.4-139.7 121.8 -27.1 -4.1 -41.6 13 14 A P >> - 0 0 34 0, 0.0 4,-1.8 0, 0.0 3,-0.6 -0.286 27.3-108.9 -70.6 158.3 -30.0 -2.0 -40.2 14 15 A T H 3> S+ 0 0 24 1,-0.2 4,-3.2 2,-0.2 52,-0.3 0.883 117.4 55.8 -51.3 -46.5 -33.6 -2.8 -40.9 15 16 A N H 3> S+ 0 0 96 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.884 108.6 49.1 -59.0 -34.5 -34.1 0.1 -43.3 16 17 A Q H <4 S+ 0 0 37 -3,-0.6 -1,-0.2 2,-0.2 -2,-0.2 0.861 111.0 48.4 -75.1 -33.0 -31.2 -1.1 -45.4 17 18 A I H >< S+ 0 0 5 -4,-1.8 3,-1.9 1,-0.2 -2,-0.2 0.950 110.9 52.0 -63.2 -48.3 -32.5 -4.6 -45.5 18 19 A N H 3< S+ 0 0 46 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.723 121.6 31.7 -64.1 -21.5 -35.9 -3.3 -46.5 19 20 A N T 3< S+ 0 0 97 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 -0.068 89.8 169.7-120.5 30.1 -34.4 -1.2 -49.4 20 21 A Y < + 0 0 15 -3,-1.9 2,-0.3 7,-0.1 -3,-0.1 -0.136 2.9 154.5 -58.3 131.9 -31.6 -3.6 -50.1 21 22 A T - 0 0 36 -5,-0.1 3,-0.4 3,-0.1 7,-0.1 -0.986 39.1-151.1-152.0 148.8 -29.6 -3.0 -53.2 22 23 A E S S+ 0 0 60 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.314 93.0 55.4 -99.8 10.2 -26.0 -3.8 -54.4 23 24 A T S S+ 0 0 132 1,-0.2 -1,-0.2 2,-0.0 2,-0.1 -0.017 94.8 62.7-134.0 31.1 -25.7 -0.8 -56.7 24 25 A D >> - 0 0 70 -3,-0.4 4,-2.6 4,-0.3 3,-2.2 -0.571 49.5-175.9-156.1 93.6 -26.3 2.3 -54.5 25 26 A T T 34 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.630 83.9 66.5 -70.3 -12.2 -24.0 2.9 -51.6 26 27 A S T 34 S+ 0 0 97 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.664 113.9 31.9 -81.1 -13.5 -26.1 5.9 -50.5 27 28 A V T <4 S+ 0 0 51 -3,-2.2 -2,-0.2 1,-0.3 -8,-0.1 0.800 141.5 14.4-100.9 -52.5 -28.9 3.4 -49.7 28 29 A V < - 0 0 1 -4,-2.6 -4,-0.3 1,-0.1 -1,-0.3 -0.890 67.1-173.8-121.0 102.5 -26.7 0.4 -48.7 29 30 A P S S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.839 82.1 28.6 -63.1 -33.9 -23.1 1.4 -48.1 30 31 A F S S- 0 0 27 -5,-0.0 375,-0.1 3,-0.0 -8,-0.1 -0.687 78.0-177.1-133.4 80.7 -21.7 -2.1 -47.7 31 32 A P > - 0 0 4 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.304 44.2-102.2 -74.4 162.9 -23.8 -4.7 -49.6 32 33 A V G > S+ 0 0 4 1,-0.3 3,-2.3 2,-0.2 -10,-0.0 0.831 117.1 70.7 -54.5 -30.1 -23.0 -8.4 -49.4 33 34 A S G 3 S+ 0 0 58 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.704 84.0 68.8 -66.5 -17.0 -21.3 -8.2 -52.9 34 35 A N G < S+ 0 0 43 -3,-2.2 2,-1.5 1,-0.2 -1,-0.3 0.674 79.8 84.3 -71.3 -16.2 -18.4 -6.2 -51.3 35 36 A I S < S- 0 0 5 -3,-2.3 -1,-0.2 -4,-0.3 -3,-0.0 -0.705 77.3-165.5 -83.7 88.6 -17.5 -9.4 -49.5 36 37 A T > - 0 0 58 -2,-1.5 4,-2.9 1,-0.1 3,-0.2 -0.194 35.3 -98.3 -70.3 166.2 -15.5 -10.9 -52.4 37 38 A P H > S+ 0 0 59 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.862 126.1 54.5 -49.0 -44.2 -14.3 -14.5 -52.7 38 39 A A H > S+ 0 0 53 2,-0.2 4,-0.9 1,-0.2 -3,-0.0 0.904 110.6 44.6 -61.1 -43.8 -10.9 -13.5 -51.3 39 40 A K H >> S+ 0 0 23 1,-0.2 4,-1.2 -3,-0.2 3,-0.8 0.913 109.7 56.7 -64.0 -41.8 -12.6 -11.9 -48.2 40 41 A A H 3< S+ 0 0 0 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.840 107.0 49.3 -59.2 -33.7 -14.8 -15.0 -47.9 41 42 A K H 3< S+ 0 0 107 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.711 107.3 54.4 -78.0 -22.9 -11.7 -17.1 -47.7 42 43 A Q H << S+ 0 0 36 -4,-0.9 2,-0.3 -3,-0.8 -1,-0.2 0.664 100.2 72.7 -85.0 -18.5 -10.1 -15.0 -45.1 43 44 A L < - 0 0 0 -4,-1.2 -36,-0.2 -3,-0.2 3,-0.1 -0.656 52.3-172.4 -92.1 149.5 -13.1 -15.2 -42.7 44 45 A T S S+ 0 0 10 -38,-3.1 44,-2.2 1,-0.4 2,-0.3 0.642 78.8 15.7-105.4 -26.3 -14.1 -18.2 -40.7 45 46 A H E -bc 7 88A 4 -39,-1.9 -37,-2.4 42,-0.2 2,-0.5 -0.998 56.7-160.1-143.8 143.5 -17.3 -16.7 -39.4 46 47 A I E -bc 8 89A 0 42,-2.6 44,-2.7 -2,-0.3 2,-0.9 -0.999 16.4-150.0-120.2 128.7 -19.5 -13.8 -40.4 47 48 A N E -bc 9 90A 1 -39,-2.3 -37,-2.7 -2,-0.5 2,-0.3 -0.843 10.1-150.8-100.2 101.9 -21.9 -12.8 -37.6 48 49 A F E -bc 10 91A 2 42,-2.8 44,-3.0 -2,-0.9 2,-0.3 -0.573 32.2-116.3 -69.0 131.7 -25.0 -11.4 -39.2 49 50 A S E +b 11 0A 1 -39,-2.5 -37,-1.8 -2,-0.3 44,-0.1 -0.982 54.9 4.7-144.5 149.8 -26.5 -8.8 -36.8 50 51 A F E + 0 0 36 42,-0.5 12,-0.3 -2,-0.3 -1,-0.2 0.473 44.6 153.2-125.5 139.6 -28.7 -8.0 -35.2 51 52 A L E - c 0 93A 0 41,-3.2 43,-2.9 -3,-0.3 2,-0.2 -0.486 30.8-150.8 -90.1-178.6 -31.8 -10.1 -34.4 52 53 A D E -I 60 0B 15 8,-2.7 8,-2.9 41,-0.2 2,-0.5 -0.750 18.9-104.9-141.6 174.1 -33.7 -9.4 -31.2 53 54 A I E -I 59 0B 3 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.981 40.6-148.4-107.6 123.5 -35.8 -11.1 -28.5 54 55 A N > - 0 0 49 4,-2.9 3,-2.0 -2,-0.5 4,-0.1 -0.124 32.5 -93.0 -84.2-177.2 -39.5 -10.0 -28.9 55 56 A S T 3 S+ 0 0 99 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.654 125.7 65.3 -77.0 -12.6 -42.2 -9.6 -26.2 56 57 A N T 3 S- 0 0 97 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.380 118.1-117.4 -77.5 -1.2 -43.3 -13.2 -26.9 57 58 A L S < S+ 0 0 37 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.863 74.0 124.5 64.7 39.6 -39.8 -14.0 -25.5 58 59 A E S S- 0 0 40 -4,-0.1 -4,-2.9 67,-0.1 -1,-0.3 -0.932 72.7 -99.8-125.4 151.7 -38.6 -15.5 -28.8 59 60 A C E +I 53 0B 6 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.512 59.6 162.4 -63.0 132.8 -35.7 -14.8 -31.0 60 61 A A E -I 52 0B 17 -8,-2.9 -8,-2.7 -2,-0.2 2,-0.1 -0.996 42.9-107.3-156.4 149.4 -37.1 -12.6 -33.8 61 62 A W - 0 0 27 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.397 62.7 -79.2 -65.2 156.0 -36.3 -10.2 -36.6 62 63 A D > - 0 0 39 -12,-0.3 3,-2.5 1,-0.2 -1,-0.1 -0.389 46.1-122.7 -53.9 133.6 -37.2 -6.6 -36.0 63 64 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.731 110.0 61.4 -63.7 -15.3 -40.9 -6.5 -36.7 64 65 A A T 3 S+ 0 0 66 2,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.452 81.3 117.9 -82.7 0.7 -40.4 -3.8 -39.3 65 66 A T < - 0 0 22 -3,-2.5 2,-0.8 1,-0.1 3,-0.1 -0.508 68.9-129.4 -74.8 131.8 -38.2 -6.1 -41.3 66 67 A N > - 0 0 77 -2,-0.3 4,-2.6 -52,-0.3 5,-0.2 -0.688 19.9-152.5 -72.8 110.3 -39.4 -7.2 -44.8 67 68 A D H > S+ 0 0 66 -2,-0.8 4,-2.8 1,-0.2 5,-0.2 0.883 89.2 50.3 -57.1 -45.4 -39.1 -11.0 -44.6 68 69 A A H > S+ 0 0 69 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.928 113.5 46.6 -61.3 -43.3 -38.4 -11.7 -48.3 69 70 A K H > S+ 0 0 59 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.915 111.4 52.3 -64.1 -43.3 -35.7 -9.0 -48.4 70 71 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.950 110.4 47.5 -55.7 -50.5 -34.2 -10.4 -45.2 71 72 A R H X S+ 0 0 72 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.880 111.6 52.4 -59.2 -38.0 -34.1 -14.0 -46.6 72 73 A D H X S+ 0 0 55 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.904 108.9 47.2 -66.6 -44.2 -32.5 -12.6 -49.7 73 74 A V H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.933 114.9 47.7 -61.6 -45.4 -29.7 -10.8 -47.9 74 75 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.898 107.7 55.8 -62.7 -41.7 -29.0 -13.9 -45.8 75 76 A N H X S+ 0 0 86 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.886 105.1 53.4 -58.1 -38.1 -29.1 -16.1 -49.0 76 77 A R H < S+ 0 0 95 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.852 110.6 46.2 -64.5 -37.9 -26.4 -13.9 -50.4 77 78 A L H >< S+ 0 0 0 -4,-1.4 3,-1.4 2,-0.2 4,-0.3 0.929 111.9 49.5 -71.6 -44.4 -24.2 -14.4 -47.3 78 79 A T H >< S+ 0 0 32 -4,-2.9 3,-1.8 1,-0.3 4,-0.2 0.845 100.8 65.3 -68.0 -24.2 -24.7 -18.1 -47.2 79 80 A A G >< S+ 0 0 61 -4,-1.9 3,-1.8 1,-0.3 -1,-0.3 0.776 87.4 72.3 -64.0 -22.6 -23.8 -18.3 -51.0 80 81 A L G X S+ 0 0 16 -3,-1.4 3,-1.7 -4,-0.5 4,-0.4 0.691 76.9 77.3 -64.4 -19.5 -20.3 -17.1 -49.9 81 82 A K G X S+ 0 0 53 -3,-1.8 3,-1.3 -4,-0.3 -1,-0.3 0.768 75.3 76.8 -65.2 -21.5 -19.8 -20.6 -48.5 82 83 A A G < S+ 0 0 89 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.813 98.7 44.4 -53.0 -31.4 -19.2 -21.7 -52.1 83 84 A H G < S+ 0 0 80 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.530 124.1 30.1 -92.5 -7.3 -15.7 -20.1 -51.8 84 85 A N X - 0 0 9 -3,-1.3 3,-1.6 -4,-0.4 -1,-0.3 -0.783 56.8-165.9-158.7 102.2 -14.8 -21.4 -48.3 85 86 A P T 3 S+ 0 0 115 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.601 93.8 56.5 -68.5 -12.1 -16.1 -24.7 -46.9 86 87 A S T 3 S+ 0 0 56 -43,-0.1 2,-0.2 -5,-0.1 -5,-0.1 0.560 83.9 112.3 -89.5 -9.6 -15.0 -23.7 -43.4 87 88 A L < - 0 0 0 -3,-1.6 2,-0.4 -6,-0.2 -42,-0.2 -0.434 47.4-165.6 -75.6 133.8 -17.0 -20.5 -43.5 88 89 A R E -c 45 0A 21 -44,-2.2 -42,-2.6 -2,-0.2 2,-0.8 -0.955 14.9-151.4-115.6 139.6 -20.0 -20.1 -41.1 89 90 A I E -c 46 0A 0 -2,-0.4 47,-3.3 -44,-0.2 48,-0.5 -0.902 27.6-179.2-103.5 101.7 -22.7 -17.5 -41.3 90 91 A M E -c 47 0A 0 -44,-2.7 -42,-2.8 -2,-0.8 2,-0.4 -0.485 18.4-137.8 -85.8 166.5 -23.8 -17.0 -37.7 91 92 A F E -cd 48 138A 0 46,-1.6 48,-2.8 -44,-0.2 2,-0.4 -0.993 12.6-142.1-122.9 146.9 -26.6 -14.7 -36.6 92 93 A S E - d 0 139A 0 -44,-3.0 -41,-3.2 -2,-0.4 -42,-0.5 -0.867 4.5-154.2-107.4 139.4 -26.3 -12.5 -33.5 93 94 A I E +cd 51 140A 0 46,-2.5 48,-3.3 -2,-0.4 2,-0.6 -0.924 65.1 5.9-109.7 123.9 -29.1 -11.7 -31.1 94 95 A G E - 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