==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-AUG-04 1X6N . COMPND 2 MOLECULE: CHITINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR N.N.ARONSON JR.,B.A.HALLORAN,M.F.ALEXYEV,X.E.ZHOU,Y.WANG, . 539 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21694.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 364 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 13.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 3 0.6 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 . 44 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 3 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 3 3 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 . 4 2 3 2 2 2 0 1 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 1 0 0 1 1 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 24 A A 0 0 103 0, 0.0 94,-0.3 0, 0.0 95,-0.2 0.000 360.0 360.0 360.0 161.1 -18.6 -33.6 57.2 2 25 A A - 0 0 45 93,-0.3 47,-0.3 1,-0.1 95,-0.1 -0.159 360.0 -83.8 -64.4 162.6 -18.3 -29.8 57.5 3 26 A P - 0 0 5 0, 0.0 47,-0.2 0, 0.0 -1,-0.1 -0.127 49.7 -92.3 -65.0 163.9 -15.8 -27.9 55.3 4 27 A G - 0 0 13 45,-2.6 87,-0.2 1,-0.1 94,-0.2 -0.182 49.7 -91.6 -68.4 170.7 -12.1 -27.4 56.2 5 28 A K - 0 0 103 42,-0.4 41,-0.4 85,-0.1 42,-0.3 -0.781 43.6-141.7 -91.2 116.9 -10.9 -24.4 58.1 6 29 A P - 0 0 3 0, 0.0 2,-0.5 0, 0.0 95,-0.4 -0.352 4.4-134.8 -76.1 158.3 -10.0 -21.5 55.8 7 30 A T E -A 44 0A 73 37,-3.7 37,-2.6 93,-0.1 2,-0.2 -0.955 20.1-121.9-115.1 128.3 -7.0 -19.1 56.4 8 31 A I E -A 43 0A 32 -2,-0.5 35,-0.3 35,-0.2 2,-0.1 -0.519 33.4-125.2 -69.4 130.8 -7.5 -15.4 55.9 9 32 A A - 0 0 27 33,-2.3 33,-0.3 -2,-0.2 -1,-0.1 -0.429 29.4 -88.4 -79.1 152.4 -5.0 -14.1 53.3 10 33 A W S S+ 0 0 251 -2,-0.1 2,-0.2 31,-0.1 -1,-0.1 -0.225 70.7 118.3 -56.1 143.6 -2.5 -11.2 53.8 11 34 A G - 0 0 35 -3,-0.1 -3,-0.0 30,-0.0 31,-0.0 -0.837 65.9 -58.8 164.2 158.4 -3.9 -7.8 53.0 12 35 A N - 0 0 92 -2,-0.2 28,-0.2 1,-0.1 93,-0.0 -0.281 36.9-175.7 -56.6 137.4 -4.8 -4.3 54.3 13 36 A T + 0 0 49 26,-0.1 93,-2.8 28,-0.0 2,-0.6 0.255 53.0 95.4-118.4 7.0 -7.4 -4.4 57.1 14 37 A K E +c 106 0B 51 91,-0.2 2,-0.3 93,-0.1 93,-0.2 -0.902 46.2 162.1-110.0 118.6 -7.9 -0.6 57.6 15 38 A F E -c 107 0B 34 91,-3.5 93,-3.0 -2,-0.6 2,-0.4 -0.827 21.1-146.3-128.0 165.4 -10.9 1.0 55.8 16 39 A A E -c 108 0B 10 -2,-0.3 22,-0.4 91,-0.3 3,-0.2 -0.996 18.1-158.9-140.3 142.9 -12.8 4.2 56.2 17 40 A I S S+ 0 0 3 91,-3.1 17,-1.3 -2,-0.4 2,-0.6 0.869 100.9 38.4 -80.2 -41.9 -16.4 5.4 55.7 18 41 A V E S-H 33 0C 0 90,-0.6 2,-0.3 15,-0.2 -1,-0.3 -0.953 91.2-148.6-110.6 114.6 -15.3 9.0 55.3 19 42 A E E -H 32 0C 87 13,-2.5 13,-2.6 -2,-0.6 2,-0.4 -0.677 10.0-163.1 -91.5 139.3 -12.0 9.0 53.3 20 43 A V E -H 31 0C 22 -2,-0.3 2,-1.1 11,-0.2 11,-0.2 -0.967 18.3-135.4-121.4 134.9 -9.3 11.6 53.9 21 44 A D > - 0 0 78 9,-2.4 3,-1.6 -2,-0.4 8,-0.1 -0.774 13.6-160.8 -90.0 100.1 -6.5 12.3 51.5 22 45 A Q T 3 S+ 0 0 54 -2,-1.1 -1,-0.2 1,-0.3 8,-0.1 0.565 90.3 47.4 -59.0 -7.6 -3.4 12.5 53.7 23 46 A A T 3 S+ 0 0 80 7,-0.1 -1,-0.3 -3,-0.0 7,-0.1 0.543 85.2 113.8-109.6 -11.0 -1.6 14.5 51.0 24 47 A A < - 0 0 8 -3,-1.6 3,-0.1 5,-0.2 170,-0.0 -0.277 36.4-179.3 -65.5 145.7 -4.3 17.0 50.1 25 48 A T + 0 0 78 168,-0.1 2,-0.5 183,-0.1 -1,-0.1 0.544 67.6 74.8-114.3 -21.4 -3.8 20.7 50.7 26 49 A A S >> S- 0 0 2 1,-0.1 3,-1.6 169,-0.1 4,-1.1 -0.815 77.6-138.0 -96.9 131.4 -7.1 21.9 49.3 27 50 A Y H 3> S+ 0 0 13 167,-2.8 4,-1.0 -2,-0.5 3,-0.5 0.852 102.7 61.9 -56.8 -35.6 -10.2 21.2 51.5 28 51 A N H 34 S+ 0 0 70 166,-0.5 -1,-0.3 168,-0.4 167,-0.1 0.752 112.7 36.9 -63.9 -22.0 -12.2 20.1 48.5 29 52 A N H <4 S+ 0 0 110 -3,-1.6 -1,-0.2 1,-0.1 -8,-0.2 0.501 103.2 77.5-103.6 -9.3 -9.7 17.2 47.9 30 53 A L H < S+ 0 0 0 -4,-1.1 -9,-2.4 -3,-0.5 2,-0.4 0.860 97.9 23.3 -70.6 -40.2 -9.2 16.5 51.6 31 54 A V E < -H 20 0C 26 -4,-1.0 2,-0.4 -11,-0.2 -11,-0.2 -0.982 51.2-174.7-138.5 145.1 -12.3 14.6 52.5 32 55 A K E -H 19 0C 128 -13,-2.6 -13,-2.5 -2,-0.4 2,-0.4 -0.970 18.0-145.7-138.7 118.8 -15.0 12.4 50.9 33 56 A V E -H 18 0C 71 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.695 18.4-176.6 -87.3 133.6 -18.0 11.1 52.7 34 57 A K - 0 0 33 -17,-1.3 3,-0.1 -2,-0.4 -17,-0.0 -0.817 35.6-124.0-121.2 162.6 -19.4 7.7 51.6 35 58 A N S S- 0 0 134 -2,-0.3 2,-0.3 1,-0.2 -17,-0.1 0.633 93.3 -5.8 -82.4 -11.4 -22.5 5.9 52.9 36 59 A A S S- 0 0 4 -19,-0.3 2,-0.3 -20,-0.1 44,-0.3 -0.966 78.1 -96.3-171.7 159.8 -20.3 2.9 53.9 37 60 A A E - B 0 79A 0 42,-2.9 42,-1.8 -2,-0.3 2,-0.9 -0.648 31.0-128.1 -87.7 143.4 -16.7 1.6 53.6 38 61 A D E - B 0 78A 80 -22,-0.4 2,-0.3 -2,-0.3 40,-0.2 -0.814 34.1-172.5 -92.6 107.2 -15.8 -0.8 50.8 39 62 A V E - B 0 77A 2 38,-3.0 38,-2.5 -2,-0.9 2,-0.4 -0.765 7.5-166.2-103.0 147.3 -14.1 -3.8 52.6 40 63 A S E + B 0 76A 48 -2,-0.3 2,-0.3 -28,-0.2 36,-0.2 -0.995 6.4 179.6-135.0 140.4 -12.4 -6.7 50.9 41 64 A V E - B 0 75A 9 34,-2.3 34,-3.2 -2,-0.4 2,-0.3 -0.999 4.5-169.6-141.4 139.5 -11.2 -10.0 52.3 42 65 A S E - B 0 74A 39 -2,-0.3 -33,-2.3 -33,-0.3 2,-0.3 -0.853 7.8-174.7-124.4 161.1 -9.5 -13.0 50.8 43 66 A W E -AB 8 73A 12 30,-2.2 30,-1.9 -2,-0.3 2,-0.3 -0.977 12.6-152.4-153.1 164.0 -8.9 -16.5 52.0 44 67 A N E -AB 7 72A 49 -37,-2.6 -37,-3.7 -2,-0.3 2,-0.4 -0.952 4.6-156.3-137.5 154.2 -7.1 -19.9 51.3 45 68 A L + 0 0 10 26,-1.2 3,-0.1 -2,-0.3 5,-0.1 -0.972 16.6 168.0-136.6 120.1 -7.8 -23.5 52.3 46 69 A W + 0 0 189 -2,-0.4 2,-0.5 -41,-0.4 -1,-0.1 0.747 69.3 40.8-101.7 -30.6 -5.1 -26.1 52.3 47 70 A N S S+ 0 0 137 -42,-0.3 -42,-0.4 2,-0.1 -1,-0.2 -0.964 102.4 7.6-127.2 120.9 -6.8 -29.0 54.2 48 71 A G S S- 0 0 61 -2,-0.5 2,-0.2 -44,-0.2 -3,-0.0 -0.384 93.2 -39.7 108.7 172.3 -10.3 -30.2 53.7 49 72 A D - 0 0 100 -47,-0.3 -45,-2.6 -2,-0.1 3,-0.1 -0.508 44.3-135.4 -74.3 138.6 -13.4 -29.5 51.5 50 73 A A - 0 0 19 1,-0.2 42,-0.2 -2,-0.2 20,-0.1 0.461 41.5-137.5 -75.9 1.2 -14.0 -25.9 50.5 51 74 A G - 0 0 9 40,-0.2 42,-0.2 1,-0.1 -1,-0.2 -0.212 18.6 -91.6 73.5-168.7 -17.7 -26.3 51.2 52 75 A T S S+ 0 0 91 40,-3.1 16,-1.9 1,-0.3 2,-0.4 0.591 102.8 41.8-119.5 -19.9 -20.5 -24.9 49.0 53 76 A T E -DE 67 92B 46 39,-2.5 39,-3.4 14,-0.3 2,-0.4 -0.994 63.9-157.1-133.1 136.7 -21.1 -21.5 50.5 54 77 A A E -DE 66 91B 0 12,-3.2 12,-2.1 -2,-0.4 2,-0.3 -0.899 14.4-175.2-111.9 141.8 -18.6 -18.9 51.8 55 78 A K E -DE 65 90B 48 35,-2.5 35,-3.0 -2,-0.4 2,-0.5 -0.980 21.1-141.6-137.7 148.5 -19.6 -16.2 54.4 56 79 A I E -DE 64 89B 0 8,-2.0 7,-3.1 -2,-0.3 8,-0.9 -0.947 22.5-162.6-109.0 127.1 -17.9 -13.2 56.0 57 80 A L E -DE 62 88B 30 31,-3.1 31,-2.4 -2,-0.5 2,-0.5 -0.909 10.7-164.8-112.9 138.5 -18.7 -12.7 59.6 58 81 A L E > S-DE 61 87B 15 3,-2.5 3,-2.1 -2,-0.4 29,-0.2 -0.975 85.6 -21.7-121.7 111.8 -18.2 -9.5 61.6 59 82 A N T 3 S- 0 0 99 27,-2.8 -1,-0.1 -2,-0.5 28,-0.1 0.862 130.5 -51.1 54.6 36.7 -18.4 -10.2 65.4 60 83 A G T 3 S+ 0 0 57 26,-0.5 2,-0.5 1,-0.2 -1,-0.3 0.407 115.4 118.2 84.3 -2.7 -20.3 -13.3 64.5 61 84 A K E < -D 58 0B 142 -3,-2.1 -3,-2.5 1,-0.0 -1,-0.2 -0.866 69.4-115.6-104.7 125.5 -22.8 -11.5 62.2 62 85 A E E +D 57 0B 85 -2,-0.5 -5,-0.2 -5,-0.2 3,-0.1 -0.303 38.8 165.1 -58.0 130.0 -23.0 -12.4 58.5 63 86 A A E + 0 0 27 -7,-3.1 2,-0.3 1,-0.4 15,-0.2 0.403 67.1 11.7-124.4 -5.3 -22.0 -9.5 56.3 64 87 A W E -D 56 0B 61 -8,-0.9 -8,-2.0 13,-0.1 -1,-0.4 -0.954 57.0-177.4-169.1 150.4 -21.5 -11.4 53.0 65 88 A S E +D 55 0B 59 -2,-0.3 -10,-0.2 -10,-0.2 -12,-0.0 -0.981 15.0 147.6-153.4 148.9 -22.3 -14.8 51.5 66 89 A G E -D 54 0B 13 -12,-2.1 -12,-3.2 -2,-0.3 2,-0.1 -0.973 51.7 -60.7-170.2 171.7 -21.5 -16.3 48.1 67 90 A P E -D 53 0B 104 0, 0.0 2,-1.2 0, 0.0 -14,-0.3 -0.427 40.5-137.8 -66.9 137.9 -20.8 -19.6 46.3 68 91 A S + 0 0 14 -16,-1.9 -15,-0.1 1,-0.2 -18,-0.1 -0.732 39.1 158.9 -97.9 86.4 -17.6 -21.3 47.5 69 92 A T + 0 0 139 -2,-1.2 2,-0.3 3,-0.1 -1,-0.2 0.590 54.5 23.9 -87.5 -11.2 -16.2 -22.4 44.1 70 93 A G S S- 0 0 28 2,-0.2 0, 0.0 -3,-0.1 0, 0.0 -0.910 80.3 -99.5-148.3 175.9 -12.6 -22.8 45.0 71 94 A S S S+ 0 0 78 -2,-0.3 -26,-1.2 -27,-0.0 2,-0.3 0.652 112.5 34.2 -70.3 -14.8 -9.9 -23.5 47.6 72 95 A S E S+B 44 0A 64 -28,-0.2 2,-0.3 -66,-0.1 -28,-0.2 -0.916 73.6 162.5-135.0 161.0 -9.3 -19.7 47.6 73 96 A G E -B 43 0A 19 -30,-1.9 -30,-2.2 -2,-0.3 2,-0.4 -0.994 25.9-133.3-170.8 169.2 -11.6 -16.7 47.3 74 97 A T E -B 42 0A 77 -2,-0.3 2,-0.4 -32,-0.2 -32,-0.2 -0.992 12.1-161.8-136.9 141.9 -12.3 -13.1 47.7 75 98 A A E -B 41 0A 0 -34,-3.2 -34,-2.3 -2,-0.4 2,-0.5 -0.981 0.2-166.0-126.5 135.8 -15.3 -11.2 49.1 76 99 A N E +B 40 0A 112 -2,-0.4 2,-0.3 -36,-0.2 -36,-0.2 -0.983 27.1 145.3-120.0 128.5 -16.1 -7.5 48.5 77 100 A F E -B 39 0A 17 -38,-2.5 -38,-3.0 -2,-0.5 2,-0.3 -0.969 40.3-105.6-156.6 169.8 -18.7 -5.9 50.8 78 101 A K E -B 38 0A 128 -2,-0.3 2,-0.4 -15,-0.2 -40,-0.2 -0.761 14.1-164.6-108.4 149.5 -19.8 -2.8 52.5 79 102 A V E -B 37 0A 9 -42,-1.8 -42,-2.9 -2,-0.3 -16,-0.0 -0.975 3.6-175.8-130.6 114.2 -19.7 -1.8 56.2 80 103 A N + 0 0 126 -2,-0.4 2,-0.4 -44,-0.3 -1,-0.1 0.240 64.0 67.8 -96.4 12.8 -21.9 1.2 57.1 81 104 A K S S- 0 0 137 -44,-0.1 26,-0.1 2,-0.0 -1,-0.1 -0.985 78.7-125.3-137.3 126.8 -20.9 1.5 60.7 82 105 A G + 0 0 4 -2,-0.4 2,-0.3 24,-0.1 26,-0.2 -0.212 55.0 92.6 -66.2 156.6 -17.6 2.5 62.1 83 106 A G E S- F 0 107B 10 24,-3.0 24,-3.0 2,-0.1 2,-0.6 -0.885 73.7 -73.0 149.4 179.2 -15.7 0.3 64.6 84 107 A R E - 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