==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-APR-00 1E15 . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.M.F.VAN AALTEN,B.SYNSTAD,M.B.BRURBERG,E.HOUGH,B.W.RIISE, . 992 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38008.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 653 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 8.7 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 . 63 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.5 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 4 5 3 4 1 3 0 2 2 2 0 0 0 0 2 0 0 2 0 0 0 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 2 6 2 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 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 0 187 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -30.9 29.2 66.2 115.3 2 4 A R - 0 0 110 1,-0.1 2,-0.2 395,-0.0 419,-0.1 -0.571 360.0-110.9 -67.6 133.9 28.5 63.0 117.2 3 5 A K - 0 0 49 -2,-0.2 394,-0.3 417,-0.1 2,-0.1 -0.472 31.0-112.8 -69.8 142.8 28.7 60.3 114.5 4 6 A A E -a 397 0A 1 392,-2.7 394,-2.8 -2,-0.2 2,-0.4 -0.448 24.4-166.1 -74.2 144.7 25.4 58.7 113.6 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-1.8 -0.899 14.0-175.0-132.3 99.7 24.9 55.0 114.4 6 8 A I E -ab 399 44A 1 392,-2.6 394,-2.3 -2,-0.4 2,-0.5 -0.871 3.0-173.3-106.4 111.9 21.8 53.8 112.5 7 9 A G E -ab 400 45A 0 37,-2.4 39,-2.6 -2,-0.6 2,-0.3 -0.892 18.8-133.8-108.4 133.5 20.6 50.3 113.1 8 10 A Y E - b 0 46A 3 392,-2.2 395,-3.1 -2,-0.5 2,-0.6 -0.621 10.5-159.1 -79.4 141.5 17.8 48.6 111.1 9 11 A Y E - b 0 47A 5 37,-2.8 39,-2.4 -2,-0.3 2,-0.6 -0.980 15.3-169.5-118.2 108.3 15.1 46.8 113.1 10 12 A F E + b 0 48A 73 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.920 12.6 169.9-106.7 122.5 13.5 44.4 110.7 11 13 A I - 0 0 4 37,-1.6 5,-0.1 -2,-0.6 -2,-0.1 -0.975 28.0-132.7-134.1 116.2 10.4 42.5 111.7 12 14 A P >> - 0 0 30 0, 0.0 4,-1.6 0, 0.0 3,-0.8 -0.271 28.2-108.7 -63.0 153.9 8.3 40.5 109.1 13 15 A T H 3> S+ 0 0 36 1,-0.3 4,-2.7 2,-0.2 3,-0.3 0.888 117.6 57.2 -53.5 -42.2 4.6 41.0 109.0 14 16 A N H 3> S+ 0 0 95 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.852 106.9 48.6 -62.4 -32.4 3.9 37.5 110.5 15 17 A Q H <4 S+ 0 0 30 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.796 109.6 51.7 -77.5 -29.1 6.0 38.4 113.6 16 18 A I H >< S+ 0 0 5 -4,-1.6 3,-1.8 -3,-0.3 -2,-0.2 0.966 110.6 49.3 -66.9 -48.4 4.2 41.7 114.0 17 19 A N H 3< S+ 0 0 51 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.743 123.4 31.6 -60.9 -25.3 0.8 39.9 113.9 18 20 A N T 3< S+ 0 0 101 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 -0.010 88.6 167.2-120.1 25.1 2.0 37.3 116.4 19 21 A Y < + 0 0 11 -3,-1.8 2,-0.3 2,-0.1 -3,-0.1 -0.045 2.5 155.0 -45.8 143.1 4.3 39.6 118.3 20 22 A T - 0 0 38 -5,-0.1 3,-0.2 3,-0.1 7,-0.1 -0.883 38.8-149.5-168.5 141.8 5.4 38.3 121.7 21 23 A E S S+ 0 0 61 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.299 91.7 55.3 -99.3 8.6 8.5 39.0 123.9 22 24 A T S S+ 0 0 132 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.350 92.1 64.3-125.8 9.2 8.7 35.5 125.4 23 25 A D >> - 0 0 69 -3,-0.2 3,-2.3 4,-0.2 4,-2.2 -0.764 49.3-174.6-137.5 94.2 8.9 33.0 122.6 24 26 A T T 34 S+ 0 0 96 -2,-0.4 -1,-0.1 1,-0.3 5,-0.0 0.619 83.8 71.3 -60.0 -12.0 12.0 33.2 120.4 25 27 A S T 34 S+ 0 0 106 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.791 112.1 27.9 -74.4 -27.3 10.5 30.6 118.2 26 28 A V T <4 S+ 0 0 54 -3,-2.3 -2,-0.2 1,-0.2 -1,-0.1 0.850 138.5 20.1 -99.9 -46.6 8.0 33.1 117.0 27 29 A V < - 0 0 0 -4,-2.2 -1,-0.2 1,-0.1 -2,-0.2 -0.858 64.8-172.7-130.6 93.9 9.9 36.5 117.4 28 30 A P S S+ 0 0 25 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.833 82.0 30.2 -52.9 -41.8 13.6 35.9 117.5 29 31 A F S S- 0 0 32 -5,-0.0 375,-0.1 3,-0.0 2,-0.1 -0.719 77.2-176.2-128.6 84.1 14.5 39.5 118.3 30 32 A P > - 0 0 3 0, 0.0 3,-2.2 0, 0.0 4,-0.2 -0.337 41.6-106.5 -73.8 160.5 11.8 41.3 120.3 31 33 A V G > S+ 0 0 5 1,-0.3 3,-2.6 2,-0.2 -10,-0.0 0.822 115.8 70.5 -56.6 -32.9 12.1 45.0 121.2 32 34 A S G 3 S+ 0 0 58 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.723 84.7 69.4 -61.4 -16.3 12.8 44.1 124.8 33 35 A N G < S+ 0 0 63 -3,-2.2 2,-1.2 1,-0.1 -1,-0.3 0.623 80.1 83.5 -76.3 -9.3 16.2 42.8 123.6 34 36 A I S < S- 0 0 5 -3,-2.6 -1,-0.1 -4,-0.2 -3,-0.0 -0.778 76.4-166.7 -92.5 90.9 17.1 46.5 122.9 35 37 A T > - 0 0 55 -2,-1.2 4,-2.8 1,-0.1 5,-0.2 -0.173 36.4 -98.1 -74.3 169.2 18.2 47.4 126.5 36 38 A P H > S+ 0 0 63 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.877 124.8 55.5 -58.1 -35.4 18.8 50.8 127.8 37 39 A A H > S+ 0 0 60 1,-0.2 4,-0.6 2,-0.2 -3,-0.0 0.923 110.6 43.4 -66.3 -38.7 22.5 50.3 127.2 38 40 A K H >> S+ 0 0 28 1,-0.2 4,-0.9 2,-0.2 3,-0.9 0.878 109.0 58.6 -73.3 -34.9 22.0 49.5 123.5 39 41 A A H >< S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.3 -1,-0.2 0.883 104.6 51.0 -60.7 -35.1 19.5 52.4 123.2 40 42 A K H 3< S+ 0 0 136 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.668 105.8 56.0 -75.3 -18.2 22.2 54.8 124.3 41 43 A Q H << S+ 0 0 35 -3,-0.9 2,-0.3 -4,-0.6 -1,-0.2 0.633 100.0 73.5 -87.2 -13.2 24.6 53.4 121.7 42 44 A L << - 0 0 0 -4,-0.9 -36,-0.2 -3,-0.5 3,-0.1 -0.678 50.4-174.9 -98.2 151.0 22.2 54.1 118.8 43 45 A T S S+ 0 0 16 -38,-2.8 44,-1.7 1,-0.4 2,-0.3 0.611 78.7 16.9-109.1 -29.1 21.3 57.4 117.3 44 46 A H E -bc 6 87A 4 -39,-1.8 -37,-2.4 42,-0.2 2,-0.4 -0.995 55.6-160.7-143.9 145.7 18.6 56.0 114.9 45 47 A I E -bc 7 88A 0 42,-2.2 44,-2.9 -2,-0.3 2,-0.8 -0.999 16.5-149.6-122.0 125.7 16.6 52.8 114.6 46 48 A N E -bc 8 89A 1 -39,-2.6 -37,-2.8 -2,-0.4 2,-0.4 -0.872 9.0-150.0-101.6 105.0 15.1 52.2 111.1 47 49 A F E -bc 9 90A 2 42,-2.9 44,-3.3 -2,-0.8 2,-0.3 -0.598 32.6-119.7 -69.0 124.1 11.8 50.3 111.5 48 50 A S E +bc 10 91A 1 -39,-2.4 -37,-1.6 -2,-0.4 44,-0.1 -0.970 56.4 7.7-135.2 148.3 11.4 48.2 108.3 49 51 A F E + 0 0 41 42,-0.5 12,-0.3 -2,-0.3 43,-0.2 0.587 45.5 151.7-127.9 147.3 9.6 47.8 106.0 50 52 A L E - c 0 92A 0 41,-2.8 43,-2.8 -3,-0.2 2,-0.2 -0.544 30.3-153.4-100.3 179.2 6.5 49.8 104.9 51 53 A D E -I 59 0B 12 8,-2.6 8,-2.4 41,-0.2 2,-0.5 -0.702 18.8-105.3-142.7-176.4 5.5 50.0 101.2 52 54 A I E -I 58 0B 5 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.997 41.1-148.5-119.5 129.0 3.7 52.1 98.6 53 55 A N > - 0 0 53 4,-2.4 3,-2.3 -2,-0.5 4,-0.1 -0.236 32.8 -88.1 -93.4-177.1 0.3 50.8 97.6 54 56 A S T 3 S+ 0 0 111 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.700 127.0 60.9 -61.1 -22.4 -1.8 50.8 94.5 55 57 A N T 3 S- 0 0 85 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.411 116.9-117.7 -84.6 3.2 -3.3 54.2 95.7 56 58 A L S < S+ 0 0 35 -3,-2.3 2,-0.3 1,-0.2 68,-0.2 0.841 73.6 123.7 62.3 37.0 0.3 55.5 95.5 57 59 A E S S- 0 0 42 -4,-0.1 -4,-2.4 67,-0.1 -1,-0.2 -0.933 72.4 -98.4-124.9 150.7 0.5 56.3 99.3 58 60 A C E +I 52 0B 2 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.426 60.5 159.4 -60.7 137.7 2.9 55.1 101.9 59 61 A A E -I 51 0B 17 -8,-2.4 -8,-2.6 -2,-0.1 2,-0.1 -0.998 44.6-101.1-162.0 155.9 1.2 52.2 103.7 60 62 A W - 0 0 30 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.401 61.6 -83.1 -72.1 158.1 1.7 49.2 105.9 61 63 A D > - 0 0 41 -12,-0.3 3,-2.2 1,-0.1 -1,-0.1 -0.435 44.1-118.0 -59.7 141.4 1.6 45.8 104.1 62 64 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.769 111.6 60.2 -54.1 -31.6 -2.2 44.9 103.7 63 65 A A T 3 S+ 0 0 65 2,-0.1 2,-0.2 0, 0.0 -2,-0.1 0.566 81.3 116.7 -76.3 -5.0 -1.8 41.7 105.8 64 66 A T < - 0 0 21 -3,-2.2 2,-1.0 1,-0.1 3,-0.1 -0.417 66.4-134.7 -69.9 131.2 -0.7 43.8 108.8 65 67 A N >> - 0 0 76 -52,-0.2 4,-2.4 -2,-0.2 3,-0.6 -0.767 18.2-152.7 -82.7 107.9 -2.8 43.8 111.9 66 68 A D H 3> S+ 0 0 64 -2,-1.0 4,-2.5 1,-0.2 5,-0.2 0.809 88.8 55.8 -54.9 -37.1 -2.8 47.5 112.7 67 69 A A H 3> S+ 0 0 73 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.889 111.9 43.6 -64.8 -39.8 -3.4 47.1 116.5 68 70 A K H <> S+ 0 0 61 -3,-0.6 4,-2.4 2,-0.2 -2,-0.2 0.918 111.1 54.8 -69.8 -44.0 -0.3 44.9 116.8 69 71 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.941 108.7 49.0 -53.7 -49.6 1.8 47.2 114.5 70 72 A R H X S+ 0 0 78 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.882 108.9 52.7 -59.8 -39.1 1.0 50.1 116.7 71 73 A D H X S+ 0 0 53 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.918 109.1 48.9 -64.2 -42.9 2.0 48.2 119.8 72 74 A V H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 3,-0.4 0.958 113.2 47.3 -60.9 -52.0 5.4 47.2 118.3 73 75 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.879 108.3 54.8 -57.6 -40.5 6.2 50.8 117.3 74 76 A N H X S+ 0 0 92 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.850 104.8 54.0 -63.5 -32.9 5.1 52.2 120.7 75 77 A R H < S+ 0 0 88 -4,-1.6 4,-0.5 -3,-0.4 -1,-0.2 0.864 110.0 48.9 -68.5 -32.7 7.6 49.8 122.4 76 78 A L H >< S+ 0 0 0 -4,-1.5 3,-1.5 1,-0.2 4,-0.2 0.942 109.9 48.2 -72.1 -44.3 10.3 51.3 120.1 77 79 A T H >< S+ 0 0 34 -4,-2.6 3,-1.8 1,-0.3 -1,-0.2 0.786 99.2 69.5 -68.2 -21.7 9.5 54.9 120.8 78 80 A A G >< S+ 0 0 60 -4,-1.3 3,-2.1 1,-0.3 4,-0.3 0.771 83.5 74.0 -64.3 -24.5 9.4 54.1 124.6 79 81 A L G X> S+ 0 0 12 -3,-1.5 3,-1.8 -4,-0.5 4,-1.0 0.724 75.8 78.5 -61.3 -19.5 13.2 53.6 124.2 80 82 A K G <4 S+ 0 0 51 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.707 77.8 71.2 -65.7 -14.0 13.5 57.4 124.0 81 83 A A G <4 S+ 0 0 88 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.824 104.6 40.5 -69.6 -27.4 13.1 57.5 127.7 82 84 A H T <4 S+ 0 0 83 -3,-1.8 -1,-0.2 -4,-0.3 -2,-0.2 0.663 131.3 24.3 -92.1 -20.5 16.6 56.0 127.9 83 85 A N >< - 0 0 12 -4,-1.0 3,-2.0 1,-0.1 -1,-0.3 -0.743 63.6-168.9-149.7 94.9 18.1 58.2 125.1 84 86 A P T 3 S+ 0 0 100 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.698 89.2 55.0 -55.1 -27.6 16.3 61.5 124.4 85 87 A S T 3 S+ 0 0 64 2,-0.1 2,-0.1 -45,-0.0 -5,-0.1 0.461 81.2 114.8 -86.7 -6.2 18.3 61.9 121.2 86 88 A L < - 0 0 0 -3,-2.0 2,-0.5 -6,-0.1 -42,-0.2 -0.408 51.6-156.0 -68.9 139.4 17.2 58.6 119.7 87 89 A R E -c 44 0A 27 -44,-1.7 -42,-2.2 -2,-0.1 2,-0.8 -0.976 8.8-152.3-117.8 133.0 15.1 58.7 116.5 88 90 A I E -c 45 0A 0 -2,-0.5 47,-3.3 -44,-0.2 48,-0.5 -0.901 25.9-176.8-101.3 104.4 12.8 55.9 115.5 89 91 A M E -cd 46 136A 0 -44,-2.9 -42,-2.9 -2,-0.8 2,-0.4 -0.584 19.2-134.8 -93.2 162.2 12.6 56.3 111.7 90 92 A F E -cd 47 137A 0 46,-1.3 48,-2.5 -44,-0.2 2,-0.4 -0.967 14.8-143.8-117.1 141.7 10.4 54.1 109.4 91 93 A S E -cd 48 138A 0 -44,-3.3 -41,-2.8 -2,-0.4 -42,-0.5 -0.879 7.4-156.6-103.9 135.5 11.9 52.7 106.2 92 94 A I E +cd 50 139A 0 46,-2.4 48,-3.5 -2,-0.4 2,-0.6 -0.928 61.7 4.5-110.6 129.7 9.8 52.3 103.0 93 95 A G E - 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