==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-JUN-02 1H0G . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.R.HOUSTON,K.SHIOMI,N.ARAI,S.OMURA,M.G.PETER,A.TURBERG,B.SY . 1001 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36430.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 659 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 75 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 231 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.3 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 5 4 3 4 0 4 0 2 0 4 0 0 0 0 2 0 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 2 4 8 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 PARALLEL BRIDGES PER LADDER . 7 2 3 5 3 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 . 2 0 0 4 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 3 A T 0 0 184 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.5 29.4 64.6 114.7 2 4 A R - 0 0 94 1,-0.1 2,-0.1 395,-0.0 419,-0.1 -0.321 360.0-123.4 -65.2 131.1 28.1 61.2 115.7 3 5 A K - 0 0 48 -2,-0.1 394,-0.3 1,-0.1 2,-0.1 -0.451 30.9-111.8 -70.2 142.9 28.3 58.4 113.1 4 6 A A E -a 397 0A 2 392,-2.7 394,-2.6 -2,-0.1 2,-0.4 -0.471 24.8-164.5 -74.2 148.1 25.0 56.8 112.2 5 7 A V E -a 398 0A 0 392,-0.2 38,-3.1 -2,-0.1 39,-2.1 -0.869 14.2-174.8-135.3 98.7 24.4 53.2 113.3 6 8 A I E -ab 399 44A 1 392,-2.6 394,-2.5 -2,-0.4 2,-0.5 -0.864 5.3-172.0-106.6 109.4 21.5 51.9 111.4 7 9 A G E -ab 400 45A 0 37,-2.8 39,-2.4 -2,-0.6 2,-0.2 -0.872 16.7-139.7-105.8 126.0 20.1 48.5 112.1 8 10 A Y E - b 0 46A 0 392,-2.4 395,-2.5 -2,-0.5 2,-0.5 -0.576 11.1-160.0 -76.1 141.4 17.4 46.9 110.0 9 11 A Y E - b 0 47A 5 37,-3.0 39,-2.6 -2,-0.2 2,-0.5 -0.930 12.8-171.3-125.1 100.9 14.8 45.0 111.9 10 12 A F E + b 0 48A 68 -2,-0.5 39,-0.2 37,-0.2 394,-0.1 -0.827 8.9 173.8 -98.9 131.5 13.1 42.6 109.6 11 13 A I - 0 0 5 37,-2.1 5,-0.1 -2,-0.5 -2,-0.0 -0.949 26.0-129.5-141.3 117.9 10.1 40.7 110.7 12 14 A P > - 0 0 27 0, 0.0 4,-1.7 0, 0.0 3,-0.4 -0.199 25.4-115.0 -59.4 152.3 7.9 38.4 108.5 13 15 A T H > S+ 0 0 30 1,-0.2 4,-2.9 2,-0.2 52,-0.3 0.890 117.4 56.3 -57.2 -39.9 4.2 38.9 108.4 14 16 A N H 4 S+ 0 0 97 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.886 108.0 47.6 -61.7 -37.5 3.8 35.4 109.9 15 17 A Q H 4 S+ 0 0 30 -3,-0.4 -1,-0.2 2,-0.2 -2,-0.2 0.778 112.6 48.1 -74.5 -28.5 5.9 36.4 112.9 16 18 A I H >< S+ 0 0 4 -4,-1.7 3,-1.8 1,-0.2 -2,-0.2 0.939 110.7 51.1 -73.8 -47.5 4.0 39.7 113.4 17 19 A N T 3< S+ 0 0 46 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.569 123.3 32.1 -65.7 -8.1 0.7 37.9 113.2 18 20 A N T 3 S+ 0 0 102 -4,-0.3 -1,-0.3 -5,-0.2 -2,-0.2 0.048 89.2 167.2-135.0 23.6 2.0 35.4 115.8 19 21 A Y < + 0 0 13 -3,-1.8 2,-0.3 2,-0.1 -3,-0.1 -0.066 2.6 152.7 -48.1 135.8 4.2 37.7 117.8 20 22 A T - 0 0 34 -5,-0.1 3,-0.1 3,-0.1 -2,-0.1 -0.969 40.5-148.0-159.0 153.7 5.6 36.6 121.1 21 23 A E S S+ 0 0 66 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.080 92.4 58.9-113.6 23.5 8.6 37.3 123.3 22 24 A T S S+ 0 0 129 1,-0.2 2,-0.2 0, 0.0 -1,-0.1 0.327 92.8 58.7-133.6 7.5 8.8 33.8 124.8 23 25 A D >> - 0 0 76 4,-0.2 3,-2.5 -3,-0.1 4,-2.3 -0.682 49.9-172.8-144.8 90.1 9.2 31.3 122.0 24 26 A T T 34 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 5,-0.0 0.668 84.1 70.0 -53.8 -18.8 12.2 31.7 119.6 25 27 A S T 34 S+ 0 0 71 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.782 113.6 26.8 -73.0 -24.9 10.8 28.9 117.4 26 28 A V T <4 S+ 0 0 60 -3,-2.5 -2,-0.2 1,-0.3 -1,-0.1 0.830 140.9 20.9 -99.8 -48.0 8.0 31.3 116.3 27 29 A V < - 0 0 1 -4,-2.3 -1,-0.3 1,-0.1 -4,-0.2 -0.909 68.8-173.6-123.7 98.5 9.7 34.6 116.8 28 30 A P S S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.839 81.4 23.2 -61.4 -35.6 13.5 34.1 116.8 29 31 A F S S- 0 0 15 -5,-0.0 -8,-0.1 3,-0.0 375,-0.1 -0.630 77.4-177.0-137.3 78.6 14.4 37.7 117.7 30 32 A P > - 0 0 6 0, 0.0 3,-2.4 0, 0.0 4,-0.3 -0.295 44.0-101.8 -71.2 160.3 11.6 39.6 119.5 31 33 A V G > S+ 0 0 5 1,-0.3 3,-2.6 2,-0.2 -10,-0.1 0.782 116.1 74.1 -53.5 -30.7 12.0 43.3 120.4 32 34 A S G 3 S+ 0 0 59 1,-0.3 -1,-0.3 3,-0.0 -11,-0.1 0.780 83.3 69.7 -56.1 -25.3 12.7 42.3 124.0 33 35 A N G < S+ 0 0 36 -3,-2.4 2,-1.2 1,-0.1 -1,-0.3 0.757 81.5 81.8 -64.9 -21.7 16.1 41.2 122.8 34 36 A I S < S- 0 0 6 -3,-2.6 -1,-0.1 -4,-0.3 -3,-0.0 -0.727 74.1-168.8 -87.3 96.4 16.9 44.8 122.2 35 37 A T > - 0 0 51 -2,-1.2 4,-3.0 1,-0.1 5,-0.2 -0.193 38.3 -98.3 -79.3 173.7 17.9 45.9 125.7 36 38 A P H > S+ 0 0 58 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.870 125.4 55.5 -60.8 -34.7 18.5 49.5 126.9 37 39 A A H > S+ 0 0 56 2,-0.2 4,-0.7 1,-0.2 3,-0.2 0.950 112.3 40.0 -62.5 -49.9 22.2 48.9 126.4 38 40 A K H >> S+ 0 0 25 1,-0.2 4,-1.1 2,-0.2 3,-1.0 0.880 109.3 59.8 -68.7 -38.0 21.7 47.9 122.7 39 41 A A H 3< S+ 0 0 0 -4,-3.0 3,-0.4 1,-0.3 -1,-0.2 0.857 105.0 52.3 -58.0 -32.2 19.1 50.6 122.1 40 42 A K H 3< S+ 0 0 107 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.735 103.3 57.5 -75.5 -23.2 21.8 53.1 123.1 41 43 A Q H << S+ 0 0 33 -3,-1.0 2,-0.2 -4,-0.7 -1,-0.2 0.686 99.1 70.6 -80.2 -20.9 24.2 51.6 120.6 42 44 A L < - 0 0 0 -4,-1.1 -36,-0.2 -3,-0.4 3,-0.1 -0.617 52.5-171.9 -94.3 155.2 21.9 52.2 117.6 43 45 A T S S+ 0 0 10 -38,-3.1 44,-1.6 1,-0.4 2,-0.3 0.580 79.3 18.2-113.0 -29.0 21.0 55.6 116.1 44 46 A H E -bc 6 87A 5 -39,-2.1 -37,-2.8 42,-0.2 2,-0.5 -1.000 56.9-159.9-144.0 143.7 18.3 54.1 113.8 45 47 A I E -bc 7 88A 0 42,-2.6 44,-1.7 -2,-0.3 2,-1.1 -0.972 15.3-151.4-122.8 116.3 16.2 51.0 113.5 46 48 A N E -bc 8 89A 2 -39,-2.4 -37,-3.0 -2,-0.5 2,-0.3 -0.727 9.2-150.1 -90.9 98.1 14.7 50.3 110.1 47 49 A F E -bc 9 90A 1 42,-2.6 44,-3.3 -2,-1.1 2,-0.3 -0.514 32.0-120.0 -65.7 128.3 11.5 48.3 110.6 48 50 A S E +bc 10 91A 0 -39,-2.6 -37,-2.1 -2,-0.3 44,-0.1 -0.980 56.4 8.0-134.9 146.5 11.1 46.2 107.4 49 51 A F E + 0 0 28 42,-0.5 12,-0.3 -2,-0.3 43,-0.2 0.596 47.3 151.2-126.9 150.4 9.3 45.7 105.2 50 52 A L E - c 0 92A 0 41,-3.1 43,-3.2 -3,-0.2 10,-0.2 -0.597 29.6-146.4-108.4 176.3 6.2 47.6 104.1 51 53 A D E -I 59 0B 12 8,-3.3 8,-2.6 41,-0.2 2,-0.4 -0.610 16.6-112.6-132.7-172.9 4.9 47.8 100.5 52 54 A I E -I 58 0B 5 6,-0.3 6,-0.2 -2,-0.2 55,-0.2 -0.999 39.4-147.9-124.7 122.0 3.2 50.0 97.9 53 55 A N > - 0 0 53 4,-2.5 3,-2.0 -2,-0.4 4,-0.1 -0.214 32.4 -91.1 -87.5-180.0 -0.2 48.6 97.0 54 56 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.2 50,-0.0 0.682 125.3 65.3 -64.7 -17.3 -2.2 48.7 93.7 55 57 A N T 3 S- 0 0 74 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.274 116.7-118.4 -85.9 12.6 -3.8 51.9 94.9 56 58 A L S < S+ 0 0 37 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.788 74.5 120.7 54.1 37.2 -0.2 53.3 94.7 57 59 A E S S- 0 0 34 -4,-0.1 -4,-2.5 67,-0.1 -1,-0.2 -0.869 72.5 -96.4-124.5 157.7 -0.0 54.1 98.4 58 60 A C E +I 52 0B 5 63,-0.4 2,-0.3 -2,-0.3 -6,-0.3 -0.505 58.6 154.0 -70.7 140.8 2.3 53.0 101.1 59 61 A A E -I 51 0B 21 -8,-2.6 -8,-3.3 -2,-0.2 2,-0.1 -0.994 44.6 -96.4-166.2 159.5 0.8 50.1 103.1 60 62 A W - 0 0 30 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.369 63.0 -77.7 -74.4 160.4 1.4 47.0 105.2 61 63 A D > - 0 0 27 -12,-0.3 3,-2.5 1,-0.1 -1,-0.2 -0.350 45.4-119.1 -56.7 139.7 1.5 43.6 103.6 62 64 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.797 113.1 56.6 -53.2 -31.1 -2.2 42.6 103.0 63 65 A A T 3 S+ 0 0 63 2,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.429 83.5 118.6 -82.2 1.5 -1.8 39.5 105.2 64 66 A T < - 0 0 23 -3,-2.5 2,-1.1 1,-0.1 3,-0.1 -0.506 65.8-133.2 -76.2 133.8 -0.7 41.7 108.2 65 67 A N > - 0 0 74 -52,-0.3 4,-2.8 -2,-0.3 3,-0.3 -0.747 18.6-156.6 -83.3 102.9 -2.6 41.7 111.4 66 68 A D H > S+ 0 0 65 -2,-1.1 4,-2.6 1,-0.2 5,-0.2 0.817 87.8 54.6 -52.2 -37.5 -2.7 45.5 112.0 67 69 A A H > S+ 0 0 69 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.936 112.3 42.8 -65.0 -44.4 -3.3 45.2 115.7 68 70 A K H > S+ 0 0 62 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.927 112.6 54.7 -65.4 -44.4 -0.2 43.0 116.2 69 71 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.932 107.5 49.3 -54.9 -49.2 1.8 45.2 113.8 70 72 A R H X S+ 0 0 71 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.889 110.8 51.1 -59.0 -39.5 0.9 48.3 115.9 71 73 A D H X S+ 0 0 57 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.876 110.3 47.5 -67.6 -38.4 2.0 46.5 119.1 72 74 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 3,-0.3 0.961 113.5 48.0 -67.2 -48.8 5.3 45.4 117.6 73 75 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.923 109.3 54.3 -57.3 -41.8 6.0 48.9 116.4 74 76 A N H X S+ 0 0 84 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.861 104.9 53.5 -61.1 -36.2 5.0 50.3 119.7 75 77 A R H X S+ 0 0 91 -4,-1.7 4,-0.6 -3,-0.3 -1,-0.2 0.905 110.8 48.1 -65.3 -39.3 7.6 48.0 121.5 76 78 A L H >< S+ 0 0 0 -4,-2.0 3,-2.2 1,-0.2 4,-0.3 0.977 111.7 46.6 -66.3 -50.9 10.2 49.4 119.2 77 79 A T H >< S+ 0 0 29 -4,-2.9 3,-1.9 1,-0.3 -1,-0.2 0.803 100.3 70.4 -62.5 -23.6 9.4 53.1 119.7 78 80 A A H >< S+ 0 0 58 -4,-1.7 3,-1.6 -5,-0.3 -1,-0.3 0.796 84.9 70.2 -60.5 -26.9 9.3 52.3 123.4 79 81 A L G XX S+ 0 0 13 -3,-2.2 3,-1.4 -4,-0.6 4,-0.6 0.701 76.9 79.7 -64.9 -19.1 13.0 51.9 123.1 80 82 A K G <4 S+ 0 0 59 -3,-1.9 -1,-0.3 -4,-0.3 6,-0.2 0.679 77.5 71.7 -63.9 -16.2 13.3 55.7 122.6 81 83 A A G <4 S+ 0 0 89 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.877 102.0 43.4 -65.7 -34.1 13.0 56.1 126.3 82 84 A H T <4 S+ 0 0 76 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.604 124.1 33.6 -86.2 -14.1 16.5 54.6 126.6 83 85 A N >< - 0 0 10 -4,-0.6 3,-2.0 -3,-0.2 -1,-0.3 -0.785 60.5-167.1-147.9 98.4 18.0 56.6 123.8 84 86 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.678 93.3 52.7 -57.8 -20.2 16.8 60.2 123.0 85 87 A S T 3 S+ 0 0 58 -43,-0.1 2,-0.1 -45,-0.0 -5,-0.1 0.529 84.1 116.1 -93.3 -8.6 18.6 60.1 119.7 86 88 A L < - 0 0 0 -3,-2.0 2,-0.4 -6,-0.2 -42,-0.2 -0.387 45.4-165.7 -69.6 136.2 17.1 56.8 118.5 87 89 A R E -c 44 0A 24 -44,-1.6 -42,-2.6 -2,-0.1 2,-0.8 -0.974 13.3-151.7-121.6 134.4 14.8 56.8 115.5 88 90 A I E -c 45 0A 0 -2,-0.4 47,-3.1 -44,-0.2 48,-0.5 -0.877 26.1-177.3-103.9 101.3 12.5 54.0 114.5 89 91 A M E -cd 46 136A 0 -44,-1.7 -42,-2.6 -2,-0.8 2,-0.4 -0.400 18.0-136.2 -89.3 169.2 12.2 54.3 110.7 90 92 A F E -cd 47 137A 0 46,-1.2 48,-2.8 -44,-0.2 2,-0.4 -0.990 12.9-142.5-127.0 140.8 10.1 52.1 108.4 91 93 A S E -cd 48 138A 0 -44,-3.3 -41,-3.1 -2,-0.4 -42,-0.5 -0.891 5.9-156.7-107.0 133.9 11.3 50.6 105.1 92 94 A I E +cd 50 139A 0 46,-2.6 48,-3.4 -2,-0.4 2,-0.5 -0.915 63.4 9.7-107.1 124.7 9.1 50.3 102.0 93 95 A G E + d 0 140A 0 -43,-3.2 4,-0.4 -2,-0.5 48,-0.2 -0.932 55.3 175.4 121.6-125.4 10.2 47.6 99.5 94 96 A G > - 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