==== 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 3WD1 . 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) . 20590.0 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 . 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 . 114 22.9 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 1 4 1 2 0 2 0 1 0 2 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 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 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 0 180 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.5 -1.8 -26.6 -36.5 2 3 A T - 0 0 124 1,-0.1 2,-0.1 3,-0.0 3,-0.1 -0.623 360.0-116.1 -76.6 127.5 -5.5 -25.4 -35.6 3 4 A R - 0 0 83 -2,-0.4 2,-0.2 1,-0.1 -1,-0.1 -0.348 29.0-116.1 -58.3 128.9 -6.5 -22.5 -37.8 4 5 A K - 0 0 43 417,-0.1 394,-0.3 -2,-0.1 393,-0.1 -0.492 32.6-116.1 -63.3 132.6 -7.1 -19.3 -35.8 5 6 A A E -a 398 0A 2 392,-2.9 394,-1.8 -2,-0.2 2,-0.3 -0.430 25.3-162.6 -67.7 152.5 -10.8 -18.3 -36.1 6 7 A V E -a 399 0A 0 392,-0.2 38,-2.7 -2,-0.1 39,-1.9 -0.891 12.0-172.4-141.4 98.8 -11.3 -14.9 -37.9 7 8 A I E -ab 400 45A 0 392,-2.3 394,-2.3 -2,-0.3 2,-0.5 -0.905 2.3-173.0-111.7 120.0 -14.8 -13.7 -37.0 8 9 A G E -ab 401 46A 0 37,-2.6 39,-2.2 -2,-0.5 2,-0.2 -0.939 18.2-133.2-123.5 124.8 -16.2 -10.6 -38.8 9 10 A Y E - b 0 47A 3 392,-2.5 395,-2.9 -2,-0.5 2,-0.5 -0.521 11.7-162.6 -75.3 141.5 -19.5 -8.9 -38.0 10 11 A Y E - b 0 48A 2 37,-2.2 39,-2.4 -2,-0.2 2,-0.4 -0.994 14.7-172.8-121.3 111.8 -21.8 -7.9 -40.9 11 12 A F E + b 0 49A 74 -2,-0.5 39,-0.2 37,-0.2 394,-0.1 -0.910 12.1 166.1-109.7 135.5 -24.2 -5.3 -39.7 12 13 A I - 0 0 6 37,-1.6 2,-0.1 -2,-0.4 -2,-0.0 -0.923 27.8-132.1-149.0 126.4 -27.2 -4.1 -41.8 13 14 A P >> - 0 0 35 0, 0.0 4,-2.0 0, 0.0 3,-0.6 -0.329 26.2-105.8 -84.4 164.6 -30.1 -2.1 -40.4 14 15 A T H 3> S+ 0 0 28 1,-0.3 4,-2.9 2,-0.2 3,-0.5 0.919 117.9 52.9 -52.6 -54.5 -33.8 -2.8 -41.1 15 16 A N H 3> S+ 0 0 100 1,-0.3 4,-1.0 2,-0.2 -1,-0.3 0.867 111.0 48.3 -49.7 -37.1 -34.3 0.2 -43.5 16 17 A Q H <4 S+ 0 0 35 -3,-0.6 -1,-0.3 2,-0.2 -2,-0.2 0.861 110.9 48.5 -78.7 -34.7 -31.4 -1.1 -45.6 17 18 A I H >< S+ 0 0 5 -4,-2.0 3,-1.8 -3,-0.5 -2,-0.2 0.933 111.4 51.5 -61.0 -47.3 -32.6 -4.7 -45.7 18 19 A N H 3< S+ 0 0 44 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.710 121.7 32.4 -67.5 -17.9 -36.0 -3.4 -46.7 19 20 A N T 3< S+ 0 0 91 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 -0.105 91.2 169.1-122.6 32.8 -34.5 -1.3 -49.5 20 21 A Y < + 0 0 18 -3,-1.8 2,-0.3 2,-0.1 -3,-0.1 -0.155 3.4 150.7 -59.4 139.7 -31.7 -3.7 -50.2 21 22 A T - 0 0 37 -5,-0.1 3,-0.3 3,-0.1 6,-0.1 -0.936 40.4-150.4-162.1 149.5 -29.7 -3.2 -53.3 22 23 A E S S+ 0 0 62 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.286 91.5 58.0-101.2 10.3 -26.1 -3.8 -54.5 23 24 A T S S+ 0 0 131 1,-0.2 -1,-0.2 2,-0.0 2,-0.1 0.082 93.9 59.8-132.1 22.5 -25.8 -0.9 -56.9 24 25 A D >> - 0 0 69 -3,-0.3 3,-2.8 4,-0.3 4,-2.1 -0.567 52.9-172.4-154.4 90.1 -26.4 2.3 -54.8 25 26 A T T 34 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.588 83.4 67.2 -64.8 -13.5 -24.1 2.9 -51.9 26 27 A S T 34 S+ 0 0 101 2,-0.2 -1,-0.3 1,-0.1 0, 0.0 0.522 113.2 33.8 -80.4 -4.6 -26.2 5.9 -50.6 27 28 A V T <4 S+ 0 0 47 -3,-2.8 -2,-0.2 1,-0.2 -8,-0.1 0.703 140.6 13.2-108.4 -48.9 -28.9 3.3 -49.8 28 29 A V < - 0 0 1 -4,-2.1 -4,-0.3 1,-0.1 -1,-0.2 -0.864 67.0-175.9-124.7 99.8 -26.8 0.4 -48.9 29 30 A P S S+ 0 0 33 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.825 80.7 31.3 -57.9 -39.9 -23.1 1.4 -48.4 30 31 A F S S- 0 0 24 -5,-0.0 375,-0.1 3,-0.0 2,-0.1 -0.684 77.4-179.3-130.8 78.8 -21.8 -2.2 -47.8 31 32 A P > - 0 0 4 0, 0.0 3,-2.7 0, 0.0 4,-0.3 -0.333 44.1-103.0 -76.9 159.9 -23.7 -4.8 -49.7 32 33 A V G > S+ 0 0 3 1,-0.3 3,-2.9 2,-0.2 -10,-0.0 0.857 116.1 69.2 -55.5 -33.7 -23.0 -8.5 -49.5 33 34 A S G 3 S+ 0 0 59 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.676 85.2 70.7 -59.3 -19.3 -21.2 -8.4 -53.0 34 35 A N G < S+ 0 0 50 -3,-2.7 2,-1.5 1,-0.1 -1,-0.3 0.689 77.6 83.9 -70.4 -17.6 -18.5 -6.4 -51.4 35 36 A I S < S- 0 0 4 -3,-2.9 -1,-0.1 -4,-0.3 -5,-0.0 -0.723 79.4-160.4 -84.1 93.0 -17.5 -9.5 -49.5 36 37 A T >> - 0 0 56 -2,-1.5 4,-2.6 1,-0.1 3,-0.5 -0.188 31.0-103.2 -72.7 167.0 -15.4 -10.9 -52.4 37 38 A P H 3> S+ 0 0 65 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.815 123.9 56.0 -61.8 -28.1 -14.4 -14.5 -52.7 38 39 A A H 3> S+ 0 0 58 2,-0.2 4,-0.7 1,-0.2 -3,-0.0 0.828 109.1 47.2 -74.7 -27.7 -10.9 -13.6 -51.5 39 40 A K H X> S+ 0 0 24 -3,-0.5 4,-1.1 2,-0.2 3,-0.9 0.905 106.8 56.7 -71.6 -42.6 -12.4 -12.1 -48.3 40 41 A A H 3< S+ 0 0 0 -4,-2.6 3,-0.3 1,-0.3 -2,-0.2 0.835 105.3 52.9 -57.5 -31.2 -14.7 -15.1 -47.8 41 42 A K H 3< S+ 0 0 115 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.749 106.6 52.3 -75.0 -25.2 -11.5 -17.2 -47.8 42 43 A Q H << S+ 0 0 33 -3,-0.9 2,-0.3 -4,-0.7 -1,-0.2 0.622 100.0 74.2 -86.9 -19.3 -9.9 -15.0 -45.1 43 44 A L < - 0 0 0 -4,-1.1 -36,-0.2 -3,-0.3 3,-0.1 -0.712 51.0-172.8 -89.0 143.0 -12.9 -15.3 -42.7 44 45 A T S S+ 0 0 12 -38,-2.7 44,-2.2 1,-0.4 2,-0.3 0.648 80.9 17.3 -96.8 -24.7 -13.8 -18.4 -40.6 45 46 A H E -bc 7 88A 4 -39,-1.9 -37,-2.6 42,-0.2 2,-0.4 -0.999 57.2-160.1-147.4 140.7 -17.1 -16.8 -39.4 46 47 A I E -bc 8 89A 0 42,-2.7 44,-1.9 -2,-0.3 2,-0.9 -0.992 17.5-148.7-118.3 131.4 -19.4 -13.9 -40.4 47 48 A N E -bc 9 90A 1 -39,-2.2 -37,-2.2 -2,-0.4 2,-0.3 -0.815 9.9-149.7-102.5 93.2 -21.7 -12.7 -37.6 48 49 A F E -bc 10 91A 2 42,-2.9 44,-2.9 -2,-0.9 2,-0.3 -0.541 31.4-122.4 -61.5 131.9 -24.9 -11.4 -39.3 49 50 A S E +bc 11 92A 0 -39,-2.4 -37,-1.6 -2,-0.3 44,-0.1 -0.991 55.8 13.0-140.6 140.4 -26.2 -8.7 -37.0 50 51 A F E + 0 0 37 42,-0.6 12,-0.3 -2,-0.3 43,-0.2 0.492 45.0 150.9-130.9 136.1 -28.7 -7.9 -35.3 51 52 A L E - c 0 93A 0 41,-3.2 43,-2.7 -3,-0.3 10,-0.2 -0.551 30.6-151.3 -89.3 171.3 -31.7 -10.0 -34.4 52 53 A D E -I 60 0B 17 8,-2.9 8,-2.1 41,-0.2 2,-0.5 -0.643 19.6-109.2-130.4 179.3 -33.6 -9.3 -31.2 53 54 A I E -I 59 0B 3 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.995 40.0-154.4-111.3 115.9 -35.7 -10.8 -28.5 54 55 A N > - 0 0 54 4,-2.2 3,-2.0 -2,-0.5 4,-0.2 -0.095 35.0 -88.7 -80.1-178.4 -39.4 -9.6 -28.8 55 56 A S T 3 S+ 0 0 100 1,-0.3 -1,-0.1 2,-0.2 50,-0.0 0.645 125.4 66.8 -76.9 -9.8 -42.1 -9.3 -26.1 56 57 A N T 3 S- 0 0 88 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.418 115.3-119.6 -74.4 -4.5 -43.1 -12.8 -26.8 57 58 A L S < S+ 0 0 41 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.883 73.9 121.2 65.4 44.4 -39.6 -13.7 -25.3 58 59 A E S S- 0 0 45 -4,-0.2 -4,-2.2 67,-0.1 2,-0.4 -0.951 75.3 -98.9-129.5 150.4 -38.5 -15.3 -28.5 59 60 A C E +I 53 0B 3 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.612 60.3 159.9 -65.0 126.0 -35.6 -14.6 -30.9 60 61 A A E -I 52 0B 21 -8,-2.1 -8,-2.9 -2,-0.4 2,-0.1 -0.974 44.0-107.5-146.2 155.9 -37.1 -12.5 -33.7 61 62 A W - 0 0 27 -2,-0.3 -10,-0.1 -10,-0.2 4,-0.1 -0.493 61.6 -80.7 -67.1 153.5 -36.2 -10.1 -36.5 62 63 A D > - 0 0 42 -12,-0.3 3,-1.9 1,-0.1 -1,-0.1 -0.385 47.1-125.5 -50.2 134.1 -37.2 -6.5 -35.9 63 64 A P T 3 S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.753 107.1 64.8 -67.5 -17.4 -41.0 -6.7 -36.8 64 65 A A T 3 S+ 0 0 66 2,-0.1 2,-0.2 0, 0.0 -2,-0.1 0.465 81.5 116.6 -73.1 3.4 -40.6 -3.8 -39.3 65 66 A T S < S- 0 0 20 -3,-1.9 2,-0.8 1,-0.1 3,-0.1 -0.516 72.4-125.5 -82.2 139.6 -38.3 -6.1 -41.3 66 67 A N > - 0 0 77 -52,-0.3 4,-2.8 -2,-0.2 3,-0.4 -0.708 21.6-153.4 -78.8 111.8 -39.4 -7.2 -44.8 67 68 A D H > S+ 0 0 68 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.867 88.2 48.5 -58.9 -37.8 -39.2 -11.1 -44.5 68 69 A A H > S+ 0 0 69 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.864 113.9 46.5 -73.1 -34.7 -38.5 -11.9 -48.2 69 70 A K H > S+ 0 0 73 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.869 108.9 55.6 -75.0 -36.9 -35.8 -9.3 -48.5 70 71 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.952 109.7 47.1 -51.9 -48.0 -34.3 -10.5 -45.2 71 72 A R H X S+ 0 0 72 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.895 109.6 53.9 -63.4 -36.3 -34.1 -14.1 -46.7 72 73 A D H X S+ 0 0 59 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.912 110.2 46.3 -65.0 -41.6 -32.6 -12.7 -49.9 73 74 A V H X S+ 0 0 0 -4,-2.2 4,-1.4 1,-0.2 3,-0.4 0.948 113.7 47.8 -66.9 -50.0 -29.8 -10.9 -47.9 74 75 A V H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.898 107.6 56.5 -57.7 -40.8 -29.0 -14.0 -45.8 75 76 A N H X S+ 0 0 86 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.2 0.845 103.8 53.7 -62.5 -31.1 -29.0 -16.3 -48.9 76 77 A R H X S+ 0 0 92 -4,-1.3 4,-0.6 -3,-0.4 -1,-0.2 0.869 110.9 46.4 -69.2 -40.6 -26.2 -14.1 -50.5 77 78 A L H >< S+ 0 0 0 -4,-1.4 3,-1.5 2,-0.2 4,-0.4 0.947 112.4 48.7 -61.0 -49.6 -24.1 -14.5 -47.3 78 79 A T H >< S+ 0 0 32 -4,-3.0 3,-1.4 1,-0.3 -2,-0.2 0.834 101.9 65.4 -70.2 -21.7 -24.7 -18.3 -47.1 79 80 A A H >< S+ 0 0 59 -4,-1.8 3,-1.6 1,-0.3 -1,-0.3 0.787 87.3 70.4 -66.1 -23.1 -23.8 -18.5 -50.8 80 81 A L G X< S+ 0 0 17 -3,-1.5 3,-1.9 -4,-0.6 4,-0.4 0.775 77.4 79.8 -64.7 -24.2 -20.3 -17.4 -49.8 81 82 A K G X S+ 0 0 52 -3,-1.4 3,-1.2 -4,-0.4 -1,-0.3 0.729 76.4 72.9 -58.0 -22.8 -19.8 -20.8 -48.2 82 83 A A G < S+ 0 0 93 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.796 97.3 48.9 -60.6 -29.6 -19.1 -22.2 -51.7 83 84 A H G < S+ 0 0 75 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.537 123.1 29.9 -83.8 -7.1 -15.6 -20.4 -51.7 84 85 A N X - 0 0 9 -3,-1.2 3,-1.5 -4,-0.4 -1,-0.3 -0.776 58.2-165.0-160.2 102.8 -14.8 -21.7 -48.3 85 86 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.569 94.7 54.2 -72.1 -7.8 -15.9 -25.0 -46.8 86 87 A S T 3 S+ 0 0 55 -43,-0.1 2,-0.3 -45,-0.0 -5,-0.1 0.503 84.5 111.9 -90.7 -10.1 -14.9 -23.8 -43.3 87 88 A L < - 0 0 0 -3,-1.5 2,-0.4 -6,-0.2 -42,-0.2 -0.505 48.1-163.9 -79.4 135.3 -16.9 -20.6 -43.4 88 89 A R E -c 45 0A 21 -44,-2.2 -42,-2.7 -2,-0.3 2,-0.8 -0.946 16.0-149.9-117.4 138.2 -19.9 -20.1 -41.1 89 90 A I E -c 46 0A 0 -2,-0.4 47,-2.8 -44,-0.2 48,-0.5 -0.833 28.1-179.1 -99.4 93.3 -22.6 -17.6 -41.3 90 91 A M E -c 47 0A 0 -44,-1.9 -42,-2.9 -2,-0.8 2,-0.4 -0.405 17.6-138.3 -75.4 159.6 -23.7 -17.0 -37.7 91 92 A F E -cd 48 138A 0 46,-1.9 48,-2.5 -44,-0.2 2,-0.4 -0.975 12.5-141.3-122.2 149.9 -26.4 -14.7 -36.6 92 93 A S E -cd 49 139A 0 -44,-2.9 -41,-3.2 -2,-0.4 2,-0.6 -0.882 5.3-156.6-115.0 133.3 -26.2 -12.4 -33.6 93 94 A I E +cd 51 140A 0 46,-2.2 48,-2.7 -2,-0.4 2,-0.5 -0.924 63.3 4.0-109.7 112.4 -29.0 -11.5 -31.1 94 95 A G E > + d 0 141A 1 -43,-2.7 4,-0.6 -2,-0.6 48,-0.2 -0.931 53.9 179.0 132.7-108.3 -28.7 -8.3 -29.2 95 96 A G H > - 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