==== 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 3WD4 . 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) . 20449.0 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 . 49 9.9 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 . 36 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 1 0 2 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 2 5 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 0 177 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.4 -1.8 -26.3 -36.0 2 3 A T - 0 0 128 1,-0.1 2,-0.0 0, 0.0 0, 0.0 -0.233 360.0-109.8 -49.2 126.6 -5.5 -25.6 -35.3 3 4 A R - 0 0 83 1,-0.1 2,-0.2 419,-0.0 -1,-0.1 -0.329 32.3-116.3 -61.0 136.1 -6.6 -22.7 -37.6 4 5 A K - 0 0 45 -3,-0.1 394,-0.3 414,-0.1 393,-0.1 -0.521 30.2-113.8 -72.7 136.6 -7.2 -19.4 -35.7 5 6 A A E -a 398 0A 2 392,-2.6 394,-2.6 -2,-0.2 2,-0.4 -0.433 25.5-166.0 -64.9 145.2 -10.9 -18.2 -35.9 6 7 A V E -a 399 0A 0 392,-0.2 38,-2.9 -2,-0.1 39,-1.8 -0.888 12.6-175.3-136.2 102.7 -11.4 -15.0 -37.8 7 8 A I E -ab 400 45A 1 392,-2.5 394,-2.3 -2,-0.4 2,-0.5 -0.898 2.9-173.8-113.1 113.2 -14.9 -13.8 -36.9 8 9 A G E -ab 401 46A 0 37,-2.6 39,-2.4 -2,-0.6 2,-0.3 -0.915 19.9-132.0-113.5 128.9 -16.3 -10.7 -38.6 9 10 A Y E - b 0 47A 3 392,-2.4 395,-3.0 -2,-0.5 2,-0.6 -0.568 11.9-160.5 -68.6 137.7 -19.6 -9.0 -37.9 10 11 A Y E - b 0 48A 2 37,-2.8 39,-2.3 -2,-0.3 2,-0.5 -0.977 16.6-172.1-114.6 110.6 -21.8 -8.1 -40.8 11 12 A F E + b 0 49A 75 -2,-0.6 39,-0.2 37,-0.2 19,-0.1 -0.902 12.5 168.4-106.1 132.6 -24.2 -5.5 -39.6 12 13 A I - 0 0 5 37,-1.7 -2,-0.0 -2,-0.5 5,-0.0 -0.949 27.5-132.7-141.5 120.8 -27.1 -4.3 -41.6 13 14 A P >> - 0 0 34 0, 0.0 4,-2.1 0, 0.0 3,-0.6 -0.279 27.9-107.7 -71.3 160.7 -29.9 -2.1 -40.2 14 15 A T H 3> S+ 0 0 27 1,-0.2 4,-3.0 2,-0.2 52,-0.3 0.893 117.7 55.2 -52.3 -46.8 -33.6 -2.9 -40.9 15 16 A N H 3> S+ 0 0 97 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.862 109.2 48.7 -58.8 -34.7 -34.1 0.0 -43.3 16 17 A Q H <4 S+ 0 0 37 -3,-0.6 -1,-0.2 2,-0.2 -2,-0.2 0.865 110.8 49.9 -74.7 -36.1 -31.1 -1.2 -45.4 17 18 A I H >< S+ 0 0 4 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.964 111.3 49.4 -60.8 -48.6 -32.6 -4.8 -45.4 18 19 A N H 3< S+ 0 0 49 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.752 122.9 32.6 -66.2 -23.4 -36.0 -3.4 -46.5 19 20 A N T 3< S+ 0 0 100 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 -0.012 88.9 168.0-116.6 28.2 -34.3 -1.4 -49.3 20 21 A Y < + 0 0 12 -3,-1.7 2,-0.3 7,-0.1 -3,-0.1 -0.080 2.9 154.6 -52.5 132.9 -31.5 -3.9 -50.1 21 22 A T - 0 0 36 3,-0.1 3,-0.4 -5,-0.1 7,-0.1 -0.971 39.1-151.0-154.4 142.3 -29.5 -3.2 -53.2 22 23 A E S S+ 0 0 61 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.391 92.1 57.4 -92.7 10.7 -26.0 -4.0 -54.3 23 24 A T S S+ 0 0 132 1,-0.2 2,-0.2 2,-0.0 -1,-0.2 0.107 93.0 62.5-129.8 24.6 -25.7 -1.0 -56.7 24 25 A D >> - 0 0 69 -3,-0.4 4,-2.5 4,-0.3 3,-2.1 -0.660 48.4-175.2-152.3 93.9 -26.3 2.1 -54.5 25 26 A T T 34 S+ 0 0 99 1,-0.3 -1,-0.1 2,-0.2 5,-0.1 0.639 85.7 66.1 -66.5 -14.9 -23.9 2.8 -51.7 26 27 A S T 34 S+ 0 0 100 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.659 115.2 31.0 -78.1 -15.3 -26.1 5.8 -50.6 27 28 A V T <4 S+ 0 0 50 -3,-2.1 -2,-0.2 1,-0.2 -8,-0.1 0.806 141.1 13.9-101.9 -54.3 -28.8 3.2 -49.7 28 29 A V < - 0 0 1 -4,-2.5 -4,-0.3 -7,-0.1 -1,-0.2 -0.896 66.3-173.8-122.2 100.2 -26.7 0.2 -48.7 29 30 A P S S+ 0 0 32 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.834 81.9 30.0 -59.1 -35.6 -23.0 1.2 -48.2 30 31 A F S S- 0 0 22 -19,-0.1 375,-0.1 -5,-0.1 -8,-0.1 -0.612 76.4-179.8-133.6 76.0 -21.8 -2.4 -47.7 31 32 A P > - 0 0 5 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.272 45.0-102.5 -71.5 162.4 -23.8 -5.0 -49.6 32 33 A V G > S+ 0 0 4 1,-0.3 3,-2.5 2,-0.2 -10,-0.0 0.822 116.7 70.6 -56.4 -32.2 -22.9 -8.7 -49.4 33 34 A S G 3 S+ 0 0 58 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.715 84.7 69.3 -64.4 -16.2 -21.2 -8.6 -52.8 34 35 A N G < S+ 0 0 47 -3,-2.2 2,-1.5 1,-0.2 -1,-0.3 0.690 80.4 81.2 -71.1 -14.4 -18.4 -6.5 -51.2 35 36 A I S < S- 0 0 3 -3,-2.5 -1,-0.2 -4,-0.3 -3,-0.0 -0.731 79.7-166.9 -89.1 87.0 -17.5 -9.7 -49.4 36 37 A T > - 0 0 55 -2,-1.5 4,-2.9 1,-0.1 3,-0.3 -0.193 36.1 -97.7 -69.6 167.0 -15.6 -11.1 -52.3 37 38 A P H > S+ 0 0 61 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.853 125.3 55.2 -52.8 -39.0 -14.4 -14.7 -52.6 38 39 A A H > S+ 0 0 57 2,-0.2 4,-0.9 1,-0.2 -3,-0.0 0.912 111.0 44.2 -63.2 -40.2 -10.9 -13.7 -51.4 39 40 A K H >> S+ 0 0 27 -3,-0.3 4,-0.9 1,-0.2 3,-0.9 0.931 109.5 56.4 -68.8 -43.4 -12.4 -12.1 -48.3 40 41 A A H 3< S+ 0 0 0 -4,-2.9 3,-0.4 1,-0.3 -1,-0.2 0.819 105.4 52.5 -54.6 -35.8 -14.7 -15.1 -47.7 41 42 A K H 3< S+ 0 0 109 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.772 106.3 53.6 -72.6 -26.0 -11.6 -17.4 -47.7 42 43 A Q H << S+ 0 0 37 -4,-0.9 2,-0.3 -3,-0.9 -1,-0.2 0.597 99.8 73.7 -86.8 -12.9 -10.0 -15.2 -45.0 43 44 A L < - 0 0 0 -4,-0.9 -36,-0.2 -3,-0.4 3,-0.1 -0.746 51.3-172.5 -95.7 148.2 -13.0 -15.4 -42.6 44 45 A T S S+ 0 0 11 -38,-2.9 44,-2.2 1,-0.4 2,-0.4 0.644 79.4 17.7-103.3 -24.8 -14.0 -18.4 -40.5 45 46 A H E -bc 7 88A 4 -39,-1.8 -37,-2.6 42,-0.2 2,-0.5 -0.999 57.1-160.5-144.7 139.3 -17.2 -16.9 -39.3 46 47 A I E -bc 8 89A 0 42,-2.8 44,-2.1 -2,-0.4 2,-0.9 -0.993 17.0-149.0-113.9 127.4 -19.4 -14.0 -40.3 47 48 A N E -bc 9 90A 1 -39,-2.4 -37,-2.8 -2,-0.5 2,-0.3 -0.823 9.5-150.1 -97.0 103.7 -21.8 -12.9 -37.5 48 49 A F E -bc 10 91A 2 42,-3.0 44,-2.8 -2,-0.9 2,-0.3 -0.554 31.7-119.8 -68.8 132.6 -24.9 -11.6 -39.2 49 50 A S E +b 11 0A 0 -39,-2.3 -37,-1.7 -2,-0.3 44,-0.1 -0.983 55.1 7.9-142.4 146.9 -26.3 -8.8 -36.8 50 51 A F E + 0 0 35 42,-0.5 12,-0.4 -2,-0.3 43,-0.2 0.513 45.0 150.6-125.0 141.1 -28.7 -8.1 -35.2 51 52 A L E - c 0 93A 0 41,-3.1 43,-2.6 -3,-0.3 2,-0.2 -0.493 31.2-152.2 -94.0 178.1 -31.7 -10.1 -34.3 52 53 A D E -I 60 0B 16 8,-2.7 8,-2.8 41,-0.2 2,-0.5 -0.723 19.8-104.7-138.1-179.9 -33.5 -9.4 -31.0 53 54 A I E -I 59 0B 4 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.993 41.5-149.1-114.4 127.2 -35.7 -11.0 -28.3 54 55 A N > - 0 0 46 4,-2.7 3,-2.1 -2,-0.5 8,-0.0 -0.174 32.1 -92.8 -92.4-178.2 -39.3 -9.9 -28.6 55 56 A S T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.699 125.8 64.8 -73.2 -14.7 -42.1 -9.5 -26.0 56 57 A N T 3 S- 0 0 98 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.308 117.2-119.0 -79.0 4.8 -43.1 -13.1 -26.7 57 58 A L S < S+ 0 0 39 -3,-2.1 2,-0.3 1,-0.2 -2,-0.1 0.797 73.3 123.6 58.8 36.1 -39.6 -13.9 -25.3 58 59 A E S S- 0 0 42 67,-0.1 -4,-2.7 66,-0.1 -1,-0.2 -0.889 74.0 -98.8-118.6 152.4 -38.5 -15.5 -28.5 59 60 A C E +I 53 0B 5 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.521 61.3 161.8 -60.1 132.5 -35.6 -14.8 -30.8 60 61 A A E -I 52 0B 18 -8,-2.8 -8,-2.7 -2,-0.2 2,-0.1 -0.996 42.8-106.6-157.8 150.4 -37.0 -12.7 -33.6 61 62 A W - 0 0 28 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.465 61.5 -81.0 -67.0 151.1 -36.2 -10.3 -36.4 62 63 A D > - 0 0 42 -12,-0.4 3,-2.2 1,-0.2 -1,-0.1 -0.375 47.5-125.2 -45.0 129.5 -37.1 -6.6 -35.8 63 64 A P T 3 S+ 0 0 131 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.752 108.1 64.0 -64.6 -20.4 -40.8 -6.8 -36.7 64 65 A A T 3 S+ 0 0 65 2,-0.1 2,-0.2 3,-0.0 -2,-0.1 0.578 79.9 116.6 -74.3 -6.5 -40.5 -4.0 -39.2 65 66 A T S < S- 0 0 20 -3,-2.2 2,-0.7 1,-0.1 3,-0.1 -0.430 70.9-129.1 -66.7 130.9 -38.2 -6.3 -41.2 66 67 A N > - 0 0 79 -52,-0.3 4,-2.0 -2,-0.2 5,-0.1 -0.710 20.7-151.9 -73.3 116.2 -39.4 -7.3 -44.7 67 68 A D H > S+ 0 0 65 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.888 89.3 51.9 -67.5 -40.6 -39.1 -11.1 -44.4 68 69 A A H > S+ 0 0 72 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.910 112.2 47.0 -60.1 -41.4 -38.5 -11.8 -48.1 69 70 A K H > S+ 0 0 60 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.863 110.7 53.7 -69.1 -35.5 -35.7 -9.2 -48.3 70 71 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.947 108.9 47.3 -62.1 -47.5 -34.2 -10.6 -45.1 71 72 A R H X S+ 0 0 68 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.889 110.0 54.4 -63.7 -36.3 -34.0 -14.1 -46.5 72 73 A D H X S+ 0 0 53 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.929 110.4 45.3 -61.8 -47.5 -32.5 -12.8 -49.7 73 74 A V H X S+ 0 0 1 -4,-2.2 4,-1.7 2,-0.2 3,-0.2 0.949 115.0 47.2 -60.0 -49.5 -29.7 -11.0 -47.8 74 75 A V H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.3 0.917 108.7 55.8 -62.3 -41.7 -29.0 -14.1 -45.6 75 76 A N H X S+ 0 0 87 -4,-2.8 4,-2.0 -5,-0.3 -1,-0.2 0.874 104.4 53.2 -58.4 -37.8 -29.0 -16.3 -48.7 76 77 A R H X S+ 0 0 92 -4,-1.7 4,-0.7 -3,-0.2 -1,-0.2 0.885 110.7 47.9 -63.6 -40.0 -26.3 -14.2 -50.3 77 78 A L H >< S+ 0 0 0 -4,-1.7 3,-1.2 1,-0.2 4,-0.3 0.944 112.0 46.8 -64.9 -48.1 -24.2 -14.6 -47.2 78 79 A T H >< S+ 0 0 29 -4,-3.0 3,-1.7 1,-0.3 -2,-0.2 0.825 101.3 67.7 -69.6 -23.0 -24.7 -18.4 -47.0 79 80 A A H >< S+ 0 0 61 -4,-2.0 3,-2.1 1,-0.3 -1,-0.3 0.836 87.5 70.1 -57.4 -31.5 -23.9 -18.6 -50.8 80 81 A L G X< S+ 0 0 17 -3,-1.2 3,-1.7 -4,-0.7 -1,-0.3 0.680 76.8 78.4 -60.5 -22.4 -20.4 -17.5 -49.8 81 82 A K G X S+ 0 0 54 -3,-1.7 3,-0.9 -4,-0.3 -1,-0.3 0.674 76.9 75.0 -64.1 -15.8 -19.9 -20.9 -48.2 82 83 A A G < S+ 0 0 89 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.864 98.6 45.9 -58.8 -34.4 -19.3 -22.2 -51.8 83 84 A H G < S+ 0 0 79 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.473 124.0 28.4 -86.8 -3.1 -15.9 -20.5 -51.6 84 85 A N X - 0 0 11 -3,-0.9 3,-1.7 -4,-0.3 -1,-0.2 -0.724 56.2-165.9-164.0 97.7 -14.9 -21.8 -48.2 85 86 A P T 3 S+ 0 0 116 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.563 94.7 57.1 -68.8 -5.4 -16.1 -25.1 -46.7 86 87 A S T 3 S+ 0 0 56 -43,-0.1 2,-0.2 -45,-0.0 -5,-0.1 0.547 84.5 109.8 -93.2 -12.2 -14.9 -23.9 -43.3 87 88 A L < - 0 0 1 -3,-1.7 2,-0.4 -6,-0.2 -42,-0.2 -0.467 48.5-165.8 -73.3 136.1 -17.0 -20.7 -43.3 88 89 A R E -c 45 0A 22 -44,-2.2 -42,-2.8 -2,-0.2 2,-0.8 -0.961 15.1-149.9-115.8 138.6 -19.9 -20.3 -41.0 89 90 A I E -c 46 0A 0 -2,-0.4 47,-3.0 -44,-0.2 48,-0.5 -0.855 27.7-177.1 -99.6 98.0 -22.6 -17.7 -41.2 90 91 A M E -cd 47 137A 0 -44,-2.1 -42,-3.0 -2,-0.8 2,-0.4 -0.436 17.2-138.4 -81.4 162.8 -23.7 -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 -0.976 13.1-142.7-120.5 147.0 -26.5 -14.8 -36.4 92 93 A S E - d 0 139A 0 -44,-2.8 -41,-3.1 -2,-0.4 2,-0.5 -0.895 5.2-156.4-111.6 136.0 -26.2 -12.5 -33.4 93 94 A I E +cd 51 140A 0 46,-2.4 48,-3.5 -2,-0.4 2,-0.5 -0.939 64.1 7.9-110.6 123.8 -29.0 -11.7 -31.0 94 95 A G E - 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