==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-JUL-00 1FFQ . COMPND 2 MOLECULE: CHITINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR Y.PAPANIKOLAU,G.TAVLAS,C.E.VORGIAS,K.PETRATOS . 540 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21747.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 362 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 13.3 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 . 40 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 18.1 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 2 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 . 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 2 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 24 A A 0 0 101 0, 0.0 94,-0.3 0, 0.0 95,-0.2 0.000 360.0 360.0 360.0 153.5 39.6 99.2 15.6 2 25 A A - 0 0 38 93,-0.4 47,-0.3 1,-0.2 95,-0.1 -0.241 360.0 -83.0 -62.2 171.2 39.3 95.4 16.0 3 26 A P - 0 0 6 0, 0.0 47,-0.2 0, 0.0 -1,-0.2 -0.210 50.2 -88.4 -74.7 171.2 40.2 93.3 12.9 4 27 A G - 0 0 15 45,-2.6 87,-0.2 1,-0.1 94,-0.2 -0.198 51.3 -92.9 -62.5 162.1 37.9 92.5 10.0 5 28 A K - 0 0 104 42,-0.2 41,-0.4 85,-0.1 42,-0.3 -0.718 44.9-135.1 -83.3 116.5 35.6 89.5 10.2 6 29 A P - 0 0 3 0, 0.0 2,-0.5 0, 0.0 95,-0.4 -0.337 6.2-136.9 -70.0 153.4 37.4 86.5 8.6 7 30 A T E -A 44 0A 67 37,-2.8 37,-2.3 93,-0.1 2,-0.2 -0.965 21.5-122.9-110.6 120.2 35.7 84.1 6.2 8 31 A I E -A 43 0A 28 -2,-0.5 35,-0.3 35,-0.2 2,-0.1 -0.534 32.3-119.1 -61.5 133.8 36.4 80.4 6.7 9 32 A A - 0 0 27 33,-2.5 33,-0.3 -2,-0.2 -1,-0.1 -0.397 28.8-101.6 -71.4 144.5 37.8 78.9 3.5 10 33 A W + 0 0 260 -2,-0.1 2,-0.3 31,-0.1 -1,-0.1 -0.431 69.8 123.1 -58.8 139.5 35.9 76.2 1.8 11 34 A G - 0 0 55 -3,-0.1 2,-0.0 -2,-0.0 -3,-0.0 -0.955 64.1 -45.5 174.6 168.7 37.6 72.9 2.6 12 35 A N + 0 0 89 -2,-0.3 28,-0.2 1,-0.1 3,-0.0 -0.375 42.6 176.3 -52.2 130.3 37.3 69.4 4.1 13 36 A T + 0 0 50 26,-0.1 93,-2.9 28,-0.0 2,-0.6 0.231 52.2 90.3-119.2 9.7 35.4 69.5 7.4 14 37 A K E +c 106 0B 49 91,-0.2 2,-0.3 93,-0.1 93,-0.2 -0.900 51.1 166.3-115.4 123.8 35.3 65.8 8.1 15 38 A F E -c 107 0B 20 91,-4.2 93,-3.2 -2,-0.6 2,-0.4 -0.777 19.5-145.1-137.4 164.9 38.2 64.3 10.1 16 39 A A E -c 108 0B 18 -2,-0.3 22,-0.4 91,-0.2 93,-0.2 -0.987 18.6-161.7-143.5 138.5 38.9 61.0 11.9 17 40 A I S S+ 0 0 7 91,-2.6 17,-2.3 -2,-0.4 2,-0.6 0.848 100.4 42.6 -82.0 -40.2 40.8 59.9 15.1 18 41 A V E S-H 33 0C 2 90,-0.4 2,-0.3 15,-0.2 15,-0.3 -0.954 92.6-150.4-106.2 106.5 40.9 56.3 13.8 19 42 A E E -H 32 0C 68 13,-3.1 13,-2.5 -2,-0.6 2,-0.5 -0.668 5.1-150.7 -86.8 149.3 41.8 56.6 10.1 20 43 A V E -H 31 0C 22 -2,-0.3 2,-0.7 11,-0.2 11,-0.2 -0.943 12.8-137.4-118.8 123.7 40.6 54.1 7.5 21 44 A D > - 0 0 80 9,-2.7 3,-0.6 -2,-0.5 8,-0.0 -0.830 10.0-156.7 -82.8 121.3 42.8 53.5 4.4 22 45 A Q T 3 S+ 0 0 113 -2,-0.7 -1,-0.1 1,-0.3 8,-0.1 0.560 88.1 49.7 -76.6 -8.3 40.4 53.4 1.4 23 46 A A T 3 S+ 0 0 91 6,-0.1 2,-0.3 7,-0.0 -1,-0.3 -0.450 89.8 98.4-127.9 58.3 43.0 51.4 -0.7 24 47 A A < + 0 0 17 -3,-0.6 3,-0.1 1,-0.1 -4,-0.0 -0.955 37.9 178.8-134.4 151.3 44.0 48.6 1.6 25 48 A T + 0 0 80 -2,-0.3 2,-0.5 168,-0.1 171,-0.1 0.432 65.2 85.2-123.8 -12.2 42.8 45.0 1.9 26 49 A A S >> S- 0 0 4 1,-0.1 4,-1.9 169,-0.1 3,-1.4 -0.790 78.3-133.4 -90.4 135.7 45.0 43.9 4.8 27 50 A Y H 3> S+ 0 0 12 167,-2.7 4,-1.4 -2,-0.5 168,-0.1 0.860 104.7 59.2 -52.6 -42.1 43.7 44.7 8.3 28 51 A N H 34 S+ 0 0 70 166,-0.5 -1,-0.3 168,-0.3 167,-0.1 0.834 115.0 35.6 -59.3 -30.5 47.1 46.1 9.4 29 52 A N H <4 S+ 0 0 108 -3,-1.4 -1,-0.2 1,-0.1 -2,-0.2 0.745 108.5 66.9 -91.6 -22.5 46.9 48.7 6.6 30 53 A L H < S+ 0 0 0 -4,-1.9 -9,-2.7 -10,-0.1 2,-0.4 0.821 102.0 41.4 -69.8 -38.8 43.2 49.3 6.8 31 54 A V E < -H 20 0C 20 -4,-1.4 2,-0.4 -11,-0.2 -11,-0.2 -0.939 56.5-178.0-116.3 134.0 42.9 50.9 10.2 32 55 A K E -H 19 0C 118 -13,-2.5 -13,-3.1 -2,-0.4 2,-0.6 -0.928 13.5-156.5-129.9 109.1 45.2 53.4 11.9 33 56 A V E -H 18 0C 76 -2,-0.4 2,-0.3 -15,-0.3 -15,-0.2 -0.720 16.8-176.5 -76.4 120.3 44.4 54.4 15.5 34 57 A K - 0 0 37 -17,-2.3 3,-0.1 -2,-0.6 -2,-0.0 -0.783 35.6-124.0-107.9 169.0 45.8 57.8 16.3 35 58 A N S S+ 0 0 161 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.746 95.0 7.9 -79.8 -17.3 45.7 59.6 19.7 36 59 A A S S- 0 0 13 -19,-0.2 2,-0.3 -20,-0.1 44,-0.2 -0.977 81.2-103.5-157.3 152.5 44.0 62.6 18.0 37 60 A A E - B 0 79A 0 42,-2.8 42,-2.1 -2,-0.3 2,-0.8 -0.670 32.0-126.1 -79.6 135.6 42.5 63.7 14.6 38 61 A D E - B 0 78A 69 -22,-0.4 2,-0.3 -2,-0.3 40,-0.2 -0.850 35.6-174.0 -79.9 109.2 44.6 65.9 12.5 39 62 A V E - B 0 77A 3 38,-3.4 38,-2.1 -2,-0.8 2,-0.3 -0.814 7.4-170.2-107.6 147.3 42.3 68.9 11.7 40 63 A S E + B 0 76A 50 -2,-0.3 2,-0.3 -28,-0.2 36,-0.2 -0.993 5.2 178.5-133.2 145.4 43.1 71.8 9.3 41 64 A V E - B 0 75A 7 34,-2.2 34,-2.8 -2,-0.3 2,-0.3 -0.993 5.6-167.8-143.3 141.8 41.2 75.1 8.7 42 65 A S E - B 0 74A 42 -2,-0.3 -33,-2.5 -33,-0.3 2,-0.3 -0.861 6.3-171.9-127.7 160.6 42.0 78.0 6.4 43 66 A W E -AB 8 73A 10 30,-1.9 30,-1.8 -35,-0.3 2,-0.3 -0.984 11.5-154.0-147.3 156.8 40.5 81.5 6.2 44 67 A N E -AB 7 72A 44 -37,-2.3 -37,-2.8 -2,-0.3 2,-0.6 -0.984 12.5-143.4-124.9 149.4 40.5 84.7 4.1 45 68 A L + 0 0 12 26,-2.9 3,-0.1 -2,-0.3 5,-0.1 -0.968 17.2 178.9-113.7 114.4 39.9 88.3 5.1 46 69 A W + 0 0 179 -2,-0.6 2,-0.4 -41,-0.4 -1,-0.1 0.630 69.4 25.5 -85.2 -25.0 38.0 90.1 2.4 47 70 A N S S- 0 0 134 -42,-0.3 -1,-0.2 2,-0.1 -42,-0.2 -0.957 101.3 -2.3-141.6 124.0 37.7 93.4 4.2 48 71 A G S S- 0 0 65 -2,-0.4 2,-0.3 -3,-0.1 -3,-0.1 -0.540 90.0 -13.9 117.6-165.8 39.8 95.1 6.9 49 72 A D - 0 0 92 -47,-0.3 -45,-2.6 -2,-0.2 3,-0.1 -0.710 51.1-141.2 -83.4 137.9 42.7 94.9 9.2 50 73 A T - 0 0 28 -2,-0.3 20,-0.2 1,-0.2 42,-0.2 0.368 35.5-131.9 -85.3 3.0 44.0 91.3 9.5 51 74 A G - 0 0 5 40,-0.1 42,-0.3 1,-0.1 -1,-0.2 -0.123 16.2-100.3 78.3 174.3 44.7 91.5 13.3 52 75 A T S S+ 0 0 91 40,-2.7 16,-1.7 1,-0.3 2,-0.4 0.536 101.9 41.6-114.0 -13.7 47.9 90.4 14.9 53 76 A T E -DE 67 92B 46 39,-2.2 39,-2.8 14,-0.3 2,-0.4 -0.999 64.2-161.0-131.8 139.0 46.8 87.0 16.3 54 77 A A E -DE 66 91B 0 12,-3.4 12,-2.4 -2,-0.4 2,-0.4 -0.926 13.5-175.2-114.9 144.8 44.6 84.4 14.6 55 78 A K E -DE 65 90B 53 35,-2.4 35,-2.6 -2,-0.4 2,-0.5 -0.985 20.6-145.1-135.7 147.5 42.9 81.7 16.6 56 79 A V E -DE 64 89B 0 8,-2.2 7,-3.3 -2,-0.4 8,-1.3 -0.964 23.6-167.1-107.4 127.4 40.8 78.6 15.8 57 80 A L E -DE 62 88B 28 31,-2.8 31,-2.2 -2,-0.5 2,-0.5 -0.925 14.6-159.0-109.5 142.5 38.0 78.0 18.3 58 81 A L E > S-DE 61 87B 18 3,-2.8 3,-2.0 -2,-0.4 29,-0.2 -0.988 88.4 -17.9-116.4 117.6 35.9 74.8 18.8 59 82 A N T 3 S- 0 0 100 27,-2.4 -1,-0.2 -2,-0.5 28,-0.1 0.890 132.6 -50.9 53.9 41.4 32.7 75.7 20.7 60 83 A G T 3 S+ 0 0 52 26,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.321 115.6 115.0 83.2 -8.1 34.4 78.9 21.8 61 84 A K E < S-D 58 0B 159 -3,-2.0 -3,-2.8 1,-0.0 -1,-0.2 -0.814 71.6-109.9-108.3 129.6 37.6 77.1 23.1 62 85 A E E +D 57 0B 99 -2,-0.5 -5,-0.3 -5,-0.2 3,-0.1 -0.319 38.2 166.0 -58.8 127.6 41.0 77.7 21.5 63 86 A A E S+ 0 0 36 -7,-3.3 2,-0.3 1,-0.4 15,-0.3 0.519 72.6 4.5-112.2 -15.5 42.4 74.8 19.6 64 87 A W E -D 56 0B 59 -8,-1.3 -8,-2.2 13,-0.1 -1,-0.4 -0.972 59.6-177.5-162.2 149.2 45.1 76.7 17.8 65 88 A S E +D 55 0B 47 -2,-0.3 -10,-0.2 -10,-0.2 -12,-0.0 -0.988 12.9 151.1-152.1 150.9 46.6 80.2 17.8 66 89 A G E -D 54 0B 12 -12,-2.4 -12,-3.4 -2,-0.3 2,-0.1 -0.961 51.5 -64.3-165.5 172.1 49.4 81.9 15.8 67 90 A P E -D 53 0B 102 0, 0.0 2,-0.8 0, 0.0 -14,-0.3 -0.471 45.2-130.8 -63.2 135.0 50.5 85.3 14.4 68 91 A S + 0 0 13 -16,-1.7 5,-0.1 24,-0.2 -18,-0.1 -0.923 35.3 170.6 -91.6 110.8 48.1 86.8 11.8 69 92 A T - 0 0 133 -2,-0.8 2,-0.3 3,-0.2 -1,-0.1 0.307 52.3 -23.6-110.9 5.2 50.5 87.7 9.0 70 93 A G S S- 0 0 28 -20,-0.2 -1,-0.1 -19,-0.0 0, 0.0 -0.972 88.7 -53.4 173.6-161.6 48.3 88.6 6.0 71 94 A S S S+ 0 0 73 -2,-0.3 -26,-2.9 -27,-0.1 2,-0.3 0.534 114.0 34.8 -82.8 -11.4 44.9 88.2 4.4 72 95 A S E +B 44 0A 72 -28,-0.2 2,-0.3 -66,-0.1 -28,-0.2 -0.967 65.2 170.7-130.0 163.9 44.8 84.4 4.4 73 96 A G E -B 43 0A 19 -30,-1.8 -30,-1.9 -2,-0.3 2,-0.4 -0.958 19.1-145.0-161.7 166.5 46.1 81.7 6.8 74 97 A T E -B 42 0A 79 -2,-0.3 2,-0.4 -32,-0.2 -32,-0.2 -0.988 9.8-164.7-137.0 143.4 46.0 78.0 7.5 75 98 A A E -B 41 0A 1 -34,-2.8 -34,-2.2 -2,-0.4 2,-0.4 -0.999 2.9-167.9-129.4 141.1 46.1 76.2 10.8 76 99 A N E +B 40 0A 114 -2,-0.4 2,-0.3 -36,-0.2 -36,-0.2 -0.988 26.2 145.9-128.2 124.6 46.8 72.5 11.5 77 100 A F E -B 39 0A 17 -38,-2.1 -38,-3.4 -2,-0.4 2,-0.3 -0.921 41.6-101.7-153.4 172.8 46.0 71.2 15.0 78 101 A K E -B 38 0A 133 -15,-0.3 2,-0.5 -2,-0.3 -40,-0.2 -0.785 17.1-164.3-111.7 142.8 44.8 68.0 16.8 79 102 A V E -B 37 0A 10 -42,-2.1 -42,-2.8 -2,-0.3 -16,-0.0 -0.975 3.1-172.9-122.9 121.0 41.4 67.2 18.2 80 103 A N + 0 0 129 -2,-0.5 2,-0.4 -44,-0.2 -1,-0.1 0.372 62.1 66.6-104.1 14.2 41.4 64.2 20.6 81 104 A K S S- 0 0 139 -44,-0.1 26,-0.1 2,-0.0 -1,-0.1 -0.985 77.3-126.0-131.3 127.7 37.7 63.7 21.2 82 105 A G + 0 0 4 -2,-0.4 2,-0.3 24,-0.1 26,-0.2 -0.235 59.2 83.7 -64.9 151.8 35.1 62.6 18.6 83 106 A G E S- F 0 107B 10 24,-2.6 24,-2.6 2,-0.0 2,-0.4 -0.944 77.7 -64.1 146.9-173.1 32.0 64.7 18.0 84 107 A R E - 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