==== 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 20-APR-00 1EVQ . COMPND 2 MOLECULE: SERINE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS; . AUTHOR G.DE SIMONE,S.GALDIERO,G.MANCO,D.LANG,M.ROSSI,C.PEDONE . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13200.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 0 1 1 0 0 0 1 2 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 0 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 . 0 0 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 L 0 0 63 0, 0.0 277,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 126.6 48.3 3.2 -14.3 2 4 A D > - 0 0 14 275,-1.6 4,-1.1 1,-0.1 287,-0.0 -0.061 360.0-129.2 -44.9 138.0 51.7 1.6 -15.0 3 5 A P H > S+ 0 0 82 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.820 105.8 45.9 -62.7 -38.5 51.5 -2.2 -15.4 4 6 A V H > S+ 0 0 41 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.880 111.3 52.6 -74.5 -37.3 54.3 -3.1 -13.0 5 7 A I H > S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.785 105.5 58.6 -67.2 -23.3 52.9 -0.7 -10.4 6 8 A Q H X S+ 0 0 66 -4,-1.1 4,-2.7 2,-0.2 -1,-0.2 0.918 101.7 49.9 -72.4 -45.7 49.6 -2.5 -10.9 7 9 A Q H X S+ 0 0 136 -4,-1.4 4,-2.5 1,-0.2 5,-0.3 0.860 111.0 53.0 -62.1 -32.6 50.8 -6.0 -9.9 8 10 A V H X S+ 0 0 22 -4,-1.4 4,-1.3 1,-0.2 -1,-0.2 0.856 111.6 43.8 -70.0 -37.0 52.3 -4.3 -6.8 9 11 A L H X S+ 0 0 5 -4,-1.4 4,-3.1 3,-0.2 -2,-0.2 0.854 116.3 47.4 -76.6 -35.7 49.1 -2.7 -5.8 10 12 A D H < S+ 0 0 64 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.984 115.8 42.2 -68.2 -58.3 47.0 -5.8 -6.5 11 13 A Q H >X S+ 0 0 138 -4,-2.5 4,-0.8 -5,-0.2 3,-0.6 0.861 121.0 46.0 -56.6 -36.2 49.3 -8.3 -4.7 12 14 A L H >< S+ 0 0 50 -4,-1.3 3,-0.7 -5,-0.3 -2,-0.2 0.979 104.7 56.4 -70.6 -58.7 49.6 -5.7 -1.9 13 15 A N T 3< S+ 0 0 87 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.313 100.3 68.2 -59.5 11.8 46.0 -4.7 -1.6 14 16 A R T <4 S+ 0 0 191 -3,-0.6 -1,-0.2 -4,-0.1 -2,-0.2 0.878 77.7 80.5 -96.4 -54.4 45.3 -8.4 -0.9 15 17 A M S << S- 0 0 112 -4,-0.8 -3,-0.0 -3,-0.7 0, 0.0 0.007 103.5 -70.0 -47.4 161.0 46.9 -9.1 2.4 16 18 A P - 0 0 118 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.260 56.3-100.5 -59.4 142.2 44.9 -8.0 5.5 17 19 A A - 0 0 91 -3,-0.1 -4,-0.0 1,-0.1 -3,-0.0 -0.459 50.8-107.8 -62.0 130.0 44.6 -4.3 6.0 18 20 A P - 0 0 67 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 -0.162 15.8-128.5 -63.2 154.9 47.1 -3.4 8.7 19 21 A D >> + 0 0 90 1,-0.2 4,-2.2 -3,-0.1 3,-1.5 -0.825 25.7 178.2-106.7 89.2 46.2 -2.5 12.3 20 22 A Y T 34 S+ 0 0 57 -2,-0.9 -1,-0.2 1,-0.3 0, 0.0 0.653 74.1 76.1 -64.5 -15.7 48.0 0.8 12.8 21 23 A K T 34 S+ 0 0 171 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.839 117.3 12.6 -66.4 -32.9 46.4 0.8 16.3 22 24 A H T <4 S+ 0 0 120 -3,-1.5 -2,-0.2 2,-0.1 -1,-0.2 0.490 95.4 125.7-119.7 -10.7 48.8 -1.9 17.5 23 25 A L < - 0 0 17 -4,-2.2 2,-0.3 1,-0.1 -3,-0.0 -0.256 49.7-146.3 -53.7 131.7 51.4 -1.9 14.6 24 26 A S > - 0 0 50 1,-0.1 4,-2.1 0, 0.0 5,-0.2 -0.712 17.4-129.5-104.5 154.4 54.9 -1.3 16.0 25 27 A A H > S+ 0 0 6 -2,-0.3 4,-2.2 2,-0.2 5,-0.2 0.859 112.9 51.2 -67.6 -37.5 57.9 0.6 14.5 26 28 A Q H > S+ 0 0 110 1,-0.2 4,-3.5 2,-0.2 -1,-0.2 0.918 113.5 46.9 -63.1 -43.9 60.2 -2.4 15.1 27 29 A Q H > S+ 0 0 106 2,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.813 111.1 49.1 -68.1 -35.7 57.6 -4.5 13.4 28 30 A F H < S+ 0 0 33 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.871 116.8 43.9 -72.7 -37.0 57.1 -2.2 10.4 29 31 A R H >< S+ 0 0 49 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.976 114.3 47.0 -69.6 -54.7 60.9 -2.0 10.0 30 32 A S H 3< S+ 0 0 106 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.742 100.4 73.1 -57.2 -20.0 61.3 -5.8 10.5 31 33 A Q T 3< + 0 0 88 -4,-0.8 3,-0.3 -5,-0.2 -1,-0.3 0.110 65.5 148.7 -81.5 20.0 58.4 -5.9 8.0 32 34 A Q < + 0 0 156 -3,-1.5 -3,-0.1 1,-0.2 3,-0.1 -0.380 20.2 124.7 -54.6 129.0 60.8 -4.9 5.2 33 35 A S + 0 0 103 1,-0.1 2,-1.0 3,-0.0 -1,-0.2 0.400 33.1 78.0-148.9 -66.4 59.3 -6.7 2.3 34 36 A L S S+ 0 0 46 -3,-0.3 -1,-0.1 1,-0.1 -3,-0.0 -0.568 70.2 66.2 -74.1 88.9 58.3 -4.9 -0.8 35 37 A F - 0 0 81 -2,-1.0 3,-0.1 -3,-0.1 -1,-0.1 -0.190 64.5-146.5 164.0 88.5 61.1 -4.0 -3.3 36 38 A P - 0 0 77 0, 0.0 -3,-0.0 0, 0.0 252,-0.0 0.003 52.4 -59.9 -57.0 171.4 62.9 -6.8 -5.1 37 39 A P - 0 0 127 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.250 65.5-158.8 -53.8 150.0 66.5 -6.3 -5.9 38 40 A V - 0 0 38 -3,-0.1 2,-0.2 250,-0.0 249,-0.1 -0.859 24.2 -83.6-130.0 163.4 66.8 -3.3 -8.2 39 41 A K - 0 0 118 247,-0.4 2,-0.7 -2,-0.3 249,-0.1 -0.486 32.8-152.4 -71.5 133.4 69.5 -2.0 -10.7 40 42 A K - 0 0 94 -2,-0.2 54,-0.1 56,-0.1 -1,-0.0 -0.922 13.5-144.1-108.4 107.9 72.4 -0.1 -9.3 41 43 A E - 0 0 20 -2,-0.7 2,-0.2 52,-0.3 56,-0.1 -0.223 28.1-106.2 -61.2 159.5 73.8 2.3 -11.9 42 44 A P - 0 0 74 0, 0.0 2,-0.3 0, 0.0 24,-0.3 -0.633 35.8-178.3 -96.9 157.4 77.5 2.7 -11.7 43 45 A V - 0 0 18 -2,-0.2 3,-0.1 22,-0.2 53,-0.0 -0.935 39.2-110.2-140.8 161.5 79.5 5.6 -10.4 44 46 A A S S- 0 0 43 20,-0.7 2,-0.3 -2,-0.3 -1,-0.1 0.929 95.9 -0.3 -57.5 -49.0 83.2 6.4 -10.1 45 47 A E E -A 64 0A 55 19,-1.7 19,-2.7 -3,-0.1 2,-0.4 -0.990 52.0-161.4-148.2 151.3 83.3 6.1 -6.3 46 48 A V E -A 63 0A 58 -2,-0.3 2,-0.5 17,-0.2 17,-0.2 -0.982 16.7-173.5-134.5 118.9 81.0 5.4 -3.3 47 49 A R E -A 62 0A 115 15,-2.6 15,-4.2 -2,-0.4 2,-0.5 -0.957 7.3-171.0-124.0 123.8 82.2 6.5 0.2 48 50 A E E +A 61 0A 96 -2,-0.5 13,-0.2 13,-0.3 2,-0.2 -0.946 26.5 136.0-112.9 126.1 80.6 5.7 3.5 49 51 A F E -A 60 0A 41 11,-2.3 11,-2.8 -2,-0.5 2,-0.5 -0.791 47.8 -82.7-149.0-168.7 81.8 7.4 6.7 50 52 A D E -A 59 0A 70 9,-0.2 2,-0.7 -2,-0.2 9,-0.2 -0.925 17.8-153.2-117.0 129.6 80.8 9.2 9.9 51 53 A X E -A 58 0A 0 7,-3.3 7,-2.5 -2,-0.5 2,-0.9 -0.880 21.9-144.9 -94.5 117.3 79.8 12.8 10.4 52 54 A D E +A 57 0A 116 -2,-0.7 5,-0.2 5,-0.2 -2,-0.0 -0.793 28.0 174.5 -90.3 107.9 80.7 13.5 14.0 53 55 A L E > -A 56 0A 22 3,-1.8 3,-1.6 -2,-0.9 72,-0.0 -0.834 42.4 -81.0-114.2 150.9 78.1 15.9 15.3 54 56 A P T 3 S- 0 0 106 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.251 116.1 -0.0 -52.2 123.9 77.5 17.3 18.8 55 57 A G T 3 S+ 0 0 89 -3,-0.0 2,-0.3 2,-0.0 -3,-0.0 0.067 134.3 40.0 84.6 -25.7 75.6 14.7 20.8 56 58 A R E < -A 53 0A 39 -3,-1.6 -3,-1.8 2,-0.0 2,-0.5 -1.000 64.5-137.0-157.0 154.0 75.4 12.2 17.9 57 59 A T E -A 52 0A 80 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.951 22.3-159.9-115.8 128.4 77.3 10.7 15.0 58 60 A L E -A 51 0A 5 -7,-2.5 -7,-3.3 -2,-0.5 2,-0.2 -0.895 15.0-127.6-112.0 135.4 75.6 10.1 11.6 59 61 A K E -A 50 0A 79 51,-0.5 51,-2.6 -2,-0.4 2,-0.4 -0.528 26.7-170.0 -77.5 138.7 76.5 7.8 8.7 60 62 A V E -AB 49 109A 0 -11,-2.8 -11,-2.3 -2,-0.2 2,-0.5 -0.964 12.9-158.0-128.5 146.5 76.9 9.3 5.3 61 63 A R E -AB 48 108A 39 47,-1.8 47,-2.2 -2,-0.4 2,-0.4 -0.965 13.8-157.2-125.7 112.6 77.3 7.7 1.9 62 64 A X E -AB 47 107A 12 -15,-4.2 -15,-2.6 -2,-0.5 2,-0.5 -0.748 2.7-160.8 -94.4 138.6 78.9 9.8 -0.8 63 65 A Y E -AB 46 106A 0 43,-2.9 43,-2.1 -2,-0.4 -17,-0.2 -0.949 7.3-176.3-121.8 115.0 78.4 9.2 -4.5 64 66 A R E -A 45 0A 70 -19,-2.7 -19,-1.7 -2,-0.5 -20,-0.7 -0.931 16.7-148.2-109.9 128.0 80.7 10.5 -7.2 65 67 A P - 0 0 3 0, 0.0 -22,-0.2 0, 0.0 3,-0.1 -0.520 23.3 -96.4 -93.1 163.3 79.7 9.8 -10.9 66 68 A E S S+ 0 0 125 -24,-0.3 3,-0.1 1,-0.2 37,-0.1 -0.460 100.0 33.1 -77.6 147.6 82.0 9.3 -13.8 67 69 A G S S+ 0 0 60 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.990 86.9 112.8 71.8 61.4 82.8 12.2 -16.1 68 70 A V - 0 0 24 -3,-0.1 -1,-0.2 -4,-0.0 4,-0.1 -0.846 47.2-154.2-162.8 124.7 82.8 15.2 -13.7 69 71 A E - 0 0 153 -2,-0.3 -3,-0.0 2,-0.1 72,-0.0 -0.781 32.1 -60.6-109.0 150.0 85.7 17.4 -12.6 70 72 A P S S+ 0 0 60 0, 0.0 72,-0.1 0, 0.0 2,-0.1 -0.259 106.4 56.9 -64.6 154.1 86.3 19.4 -9.4 71 73 A P S S- 0 0 80 0, 0.0 71,-0.3 0, 0.0 -2,-0.1 0.453 90.5-151.3 -78.3 134.5 85.1 21.7 -8.1 72 74 A Y E -c 142 0A 28 69,-3.9 71,-2.7 68,-0.3 2,-0.4 -0.459 13.5-131.8 -82.3 143.6 82.0 19.5 -8.0 73 75 A P E - 0 0 12 0, 0.0 32,-2.1 0, 0.0 74,-0.2 -0.721 42.4-166.1 -85.1 134.2 78.2 20.5 -7.9 74 76 A A E -cd 147 105A 0 72,-1.8 74,-1.9 -2,-0.4 2,-0.3 -0.607 27.3-147.8-124.7-178.7 76.6 18.5 -5.2 75 77 A L E -cd 148 106A 0 30,-2.4 32,-3.2 72,-0.2 2,-0.8 -0.873 8.4-153.7-152.2 114.7 73.4 17.3 -3.5 76 78 A V E -cd 149 107A 0 72,-2.5 74,-1.9 -2,-0.3 2,-0.3 -0.825 30.9-160.0 -90.0 113.6 72.8 16.6 0.1 77 79 A Y E -cd 150 108A 0 30,-3.4 32,-2.9 -2,-0.8 2,-0.5 -0.782 19.0-161.9-105.6 143.9 70.1 14.0 0.1 78 80 A Y E -c 151 0A 0 72,-1.4 74,-1.1 -2,-0.3 81,-0.1 -0.969 21.6-135.4-125.4 113.9 67.5 12.9 2.7 79 81 A H - 0 0 0 -2,-0.5 2,-0.1 30,-0.5 32,-0.1 -0.203 18.7-121.4 -67.3 155.5 65.8 9.5 2.1 80 82 A G + 0 0 2 74,-0.2 73,-0.2 75,-0.1 -1,-0.1 -0.266 53.5 126.7 -88.3-179.9 62.0 9.1 2.6 81 83 A G S >> S- 0 0 17 71,-0.1 4,-3.0 -2,-0.1 3,-1.4 0.502 87.2 -79.0 141.9 19.5 60.3 6.6 5.0 82 84 A G T 34 S- 0 0 3 1,-0.3 134,-0.1 2,-0.2 133,-0.1 0.710 77.7 -75.4 68.4 21.6 57.8 8.6 7.2 83 85 A W T 34 S+ 0 0 6 2,-0.2 31,-2.9 1,-0.1 -1,-0.3 0.577 134.7 73.0 64.9 9.7 60.6 9.8 9.5 84 86 A V T <4 S+ 0 0 0 -3,-1.4 -2,-0.2 29,-0.2 -1,-0.1 0.740 94.1 26.3-117.6 -56.6 60.3 6.3 10.8 85 87 A V S < S+ 0 0 30 -4,-3.0 -2,-0.2 28,-0.1 -1,-0.1 -0.343 77.1 71.7-104.6-172.3 61.8 3.8 8.3 86 88 A G - 0 0 18 -2,-0.1 2,-0.2 -4,-0.1 -5,-0.1 0.228 42.1-170.2 86.1 150.6 64.4 3.8 5.5 87 89 A D > - 0 0 58 23,-0.0 4,-0.9 -7,-0.0 5,-0.1 -0.820 46.5 -65.9-154.7-167.4 68.3 4.0 5.6 88 90 A L T 4 S+ 0 0 8 -2,-0.2 20,-0.1 1,-0.2 4,-0.0 0.676 127.0 46.7 -69.2 -18.1 71.3 4.4 3.3 89 91 A E T >4 S+ 0 0 85 2,-0.2 3,-1.4 1,-0.1 -1,-0.2 0.880 101.8 61.0 -90.7 -41.8 70.8 1.1 1.4 90 92 A T T 34 S+ 0 0 55 1,-0.3 4,-0.2 2,-0.1 -2,-0.2 0.770 118.9 31.0 -56.4 -26.1 67.1 1.4 0.7 91 93 A H T 3X S+ 0 0 3 -4,-0.9 4,-2.4 1,-0.1 -1,-0.3 0.300 87.7 106.8-115.6 7.8 67.7 4.5 -1.3 92 94 A D H <> S+ 0 0 1 -3,-1.4 4,-1.5 1,-0.2 -2,-0.1 0.849 83.0 47.3 -53.0 -42.6 71.2 3.7 -2.5 93 95 A P H > S+ 0 0 20 0, 0.0 4,-1.9 0, 0.0 -52,-0.3 0.924 109.6 51.7 -70.1 -42.8 69.9 3.0 -6.1 94 96 A V H > S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.933 111.2 48.9 -57.1 -46.1 67.9 6.2 -6.3 95 97 A C H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.840 106.0 57.6 -62.1 -36.0 71.0 8.2 -5.2 96 98 A R H X S+ 0 0 38 -4,-1.5 4,-2.7 -5,-0.2 -1,-0.2 0.902 108.9 45.4 -62.1 -40.6 73.0 6.4 -7.9 97 99 A V H X>S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.7 0.949 111.7 49.7 -69.4 -48.7 70.7 7.6 -10.6 98 100 A L H X5S+ 0 0 0 -4,-2.4 4,-1.0 1,-0.2 6,-0.5 0.892 115.7 46.4 -57.1 -37.0 70.5 11.2 -9.3 99 101 A A H X>S+ 0 0 0 -4,-2.3 4,-0.7 -5,-0.2 5,-0.6 0.928 119.0 38.9 -69.2 -46.3 74.3 11.1 -9.2 100 102 A K H <5S+ 0 0 73 -4,-2.7 3,-0.5 2,-0.2 -2,-0.2 0.983 128.8 29.5 -68.5 -59.1 74.8 9.5 -12.7 101 103 A D H <5S+ 0 0 26 -4,-2.6 -3,-0.2 1,-0.2 203,-0.2 0.688 122.9 51.1 -76.7 -18.5 72.1 11.4 -14.6 102 104 A G H < - 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