==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-JUL-04 1U4N . COMPND 2 MOLECULE: CARBOXYLESTERASE EST2; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS; . AUTHOR G.DE SIMONE,V.MENCHISE,V.ALTERIO,L.MANDRICH,M.ROSSI,G.MANCO, . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13791.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 216 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 5.5 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 . 1 0.3 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 . 37 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 0 1 0 0 0 3 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 1 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 0 136 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.9 -11.1 44.7 -5.9 2 4 A D > - 0 0 89 1,-0.1 4,-2.5 3,-0.1 3,-0.3 -0.229 360.0-135.2 -47.2 116.8 -7.5 45.7 -4.8 3 5 A P H > S+ 0 0 99 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.847 98.4 51.0 -43.7 -52.8 -5.4 42.7 -6.0 4 6 A V H > S+ 0 0 101 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.925 114.5 44.2 -57.4 -45.8 -3.3 42.2 -2.9 5 7 A I H > S+ 0 0 85 -3,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.913 107.1 59.2 -65.9 -42.1 -6.3 42.1 -0.7 6 8 A Q H X S+ 0 0 65 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.872 103.6 54.1 -54.2 -37.6 -8.2 39.8 -3.0 7 9 A Q H X S+ 0 0 38 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.918 109.5 45.7 -63.5 -44.1 -5.4 37.3 -2.6 8 10 A V H X S+ 0 0 12 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.892 111.4 53.7 -65.9 -39.3 -5.8 37.4 1.2 9 11 A L H X S+ 0 0 54 -4,-2.8 4,-3.2 1,-0.2 5,-0.2 0.907 102.0 57.7 -61.7 -43.2 -9.6 37.1 0.8 10 12 A D H X S+ 0 0 86 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.919 107.6 48.3 -54.0 -45.5 -9.3 34.0 -1.4 11 13 A Q H < S+ 0 0 17 -4,-1.4 4,-0.4 276,-0.3 -1,-0.2 0.866 114.7 44.8 -63.9 -38.4 -7.3 32.3 1.4 12 14 A L H >< S+ 0 0 52 -4,-1.7 3,-0.9 1,-0.2 -2,-0.2 0.897 110.5 53.6 -73.4 -41.5 -9.9 33.3 4.1 13 15 A N H 3< S+ 0 0 123 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.704 100.9 59.4 -68.5 -21.9 -13.0 32.4 2.0 14 16 A R T 3< S+ 0 0 178 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.664 90.6 86.7 -82.5 -14.8 -11.9 28.8 1.3 15 17 A M S < S- 0 0 43 -3,-0.9 26,-0.0 -4,-0.4 -3,-0.0 -0.447 98.0 -75.0 -84.2 158.8 -11.7 27.9 4.9 16 18 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.200 51.6-112.8 -51.7 135.9 -14.7 26.6 6.9 17 19 A A - 0 0 92 1,-0.1 -4,-0.0 -3,-0.1 2,-0.0 -0.497 37.5-109.3 -71.2 137.5 -17.2 29.3 7.9 18 20 A P - 0 0 50 0, 0.0 2,-1.6 0, 0.0 3,-0.1 -0.338 18.6-121.3 -68.1 150.7 -17.2 29.9 11.6 19 21 A D > + 0 0 90 1,-0.2 3,-2.2 3,-0.1 -2,-0.0 -0.671 36.1 177.3 -90.2 79.7 -20.3 28.8 13.6 20 22 A Y G > S+ 0 0 144 -2,-1.6 3,-0.9 1,-0.3 -1,-0.2 0.685 71.7 70.7 -58.3 -18.6 -21.0 32.3 14.9 21 23 A K G 3 S+ 0 0 187 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.707 114.8 23.2 -73.4 -17.0 -24.0 30.9 16.6 22 24 A H G < S+ 0 0 146 -3,-2.2 2,-0.5 2,-0.1 -1,-0.3 -0.257 92.8 124.0-141.1 45.1 -21.8 29.1 19.1 23 25 A L < - 0 0 40 -3,-0.9 2,-0.1 -5,-0.1 -3,-0.0 -0.948 47.8-146.7-114.3 122.1 -18.6 31.1 19.0 24 26 A S > - 0 0 53 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.405 25.8-114.1 -82.4 162.1 -17.2 32.6 22.2 25 27 A A H > S+ 0 0 58 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.882 119.6 54.6 -62.5 -35.8 -15.3 35.8 22.4 26 28 A Q H > S+ 0 0 119 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.889 108.8 47.4 -65.0 -39.7 -12.2 33.8 23.4 27 29 A Q H > S+ 0 0 66 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.936 112.4 48.4 -67.5 -45.7 -12.5 31.6 20.3 28 30 A F H X S+ 0 0 75 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.932 111.4 50.7 -58.1 -48.2 -13.0 34.6 18.0 29 31 A R H < S+ 0 0 189 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.824 120.4 34.1 -61.9 -32.9 -10.0 36.4 19.5 30 32 A S H < S+ 0 0 36 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.800 121.9 44.0 -94.1 -30.4 -7.7 33.4 19.1 31 33 A Q H < S+ 0 0 75 -4,-3.3 2,-0.4 -5,-0.2 9,-0.3 0.651 112.5 51.3 -89.3 -17.8 -9.0 31.8 15.9 32 34 A Q < - 0 0 53 -4,-1.9 2,-0.4 -5,-0.3 -1,-0.1 -0.970 60.0-168.0-127.0 138.9 -9.4 35.0 13.9 33 35 A S > + 0 0 35 5,-0.5 5,-0.7 -2,-0.4 7,-0.1 -0.989 15.3 165.4-126.1 129.4 -6.9 37.8 13.2 34 36 A L B 5 +A 37 0A 81 -2,-0.4 -1,-0.1 3,-0.2 -2,-0.0 0.439 54.3 91.8-119.1 -6.3 -7.9 41.1 11.6 35 37 A F T 5S- 0 0 188 1,-0.8 -1,-0.2 3,-0.1 0, 0.0 -0.647 123.8 -6.3-131.2 80.4 -4.8 43.2 12.4 36 38 A P T 5S- 0 0 76 0, 0.0 2,-0.9 0, 0.0 -1,-0.8 0.619 102.8-111.5 -89.3 174.2 -3.7 42.4 9.9 37 39 A P B 5 +A 34 0A 59 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.495 51.0 165.6 -65.6 105.3 -6.0 39.8 8.4 38 40 A V < - 0 0 20 -2,-0.9 -5,-0.5 -5,-0.7 2,-0.2 -0.990 39.0-113.1-125.8 131.8 -3.9 36.7 8.5 39 41 A K - 0 0 9 -2,-0.4 2,-0.6 247,-0.3 -7,-0.1 -0.420 24.4-162.1 -66.3 130.3 -5.3 33.2 8.1 40 42 A K - 0 0 17 -9,-0.3 3,-0.1 -2,-0.2 54,-0.1 -0.930 19.2-134.1-115.8 103.8 -5.2 31.0 11.2 41 43 A E - 0 0 5 -2,-0.6 2,-0.2 52,-0.3 59,-0.1 -0.289 26.9-112.9 -55.9 134.3 -5.6 27.4 10.2 42 44 A P - 0 0 61 0, 0.0 24,-0.3 0, 0.0 2,-0.3 -0.494 35.4-169.3 -72.3 140.2 -8.1 25.7 12.5 43 45 A V - 0 0 22 -2,-0.2 3,-0.1 22,-0.1 53,-0.0 -0.857 31.0-117.9-124.4 162.7 -6.6 23.0 14.8 44 46 A A S S+ 0 0 31 20,-1.0 2,-0.3 -2,-0.3 -1,-0.1 0.906 93.1 7.1 -67.0 -41.9 -8.5 20.5 16.9 45 47 A E E -B 64 0B 67 19,-2.2 19,-3.1 -3,-0.0 2,-0.4 -0.998 53.8-168.4-149.5 140.0 -7.1 21.7 20.2 46 48 A V E +B 63 0B 62 -2,-0.3 2,-0.4 17,-0.2 17,-0.2 -0.972 16.3 175.7-129.7 115.4 -5.0 24.6 21.5 47 49 A R E -B 62 0B 94 15,-2.3 15,-4.0 -2,-0.4 2,-0.4 -0.947 10.5-166.2-122.0 140.0 -3.7 24.5 25.1 48 50 A E E +B 61 0B 76 -2,-0.4 2,-0.3 13,-0.3 13,-0.2 -0.993 22.6 145.2-127.3 132.6 -1.5 27.0 26.8 49 51 A F E -B 60 0B 44 11,-2.0 11,-2.2 -2,-0.4 2,-0.2 -0.946 42.3 -91.5-155.4 172.0 0.3 26.2 30.1 50 52 A D E -B 59 0B 92 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.614 15.7-148.5 -95.8 153.2 3.5 26.9 32.0 51 53 A M E -B 58 0B 0 7,-2.4 7,-2.0 -2,-0.2 2,-1.2 -0.964 19.7-145.3-116.9 107.3 6.7 25.0 32.2 52 54 A D E +B 57 0B 123 -2,-0.6 5,-0.2 5,-0.2 3,-0.0 -0.647 30.2 173.5 -77.1 100.5 8.2 25.5 35.6 53 55 A L E > -B 56 0B 19 3,-1.9 3,-1.7 -2,-1.2 2,-0.2 -0.676 43.4 -78.9-106.7 161.9 11.9 25.5 35.0 54 56 A P T 3 S- 0 0 106 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.398 117.0 -0.7 -60.7 123.4 14.8 26.3 37.4 55 57 A G T 3 S+ 0 0 86 -2,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.324 133.9 36.8 81.1 -9.9 15.0 30.1 37.7 56 58 A R E < -B 53 0B 27 -3,-1.7 -3,-1.9 2,-0.0 2,-0.5 -0.967 64.3-132.2-171.4 154.7 12.2 30.7 35.4 57 59 A T E -B 52 0B 69 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.938 21.6-162.0-114.9 130.1 8.8 29.8 34.0 58 60 A L E -B 51 0B 6 -7,-2.0 -7,-2.4 -2,-0.5 2,-0.2 -0.924 14.7-132.7-112.8 137.3 8.2 29.6 30.3 59 61 A K E -B 50 0B 90 51,-0.5 51,-2.3 -2,-0.4 2,-0.4 -0.572 22.4-165.5 -84.1 152.0 4.7 29.6 28.7 60 62 A V E -BC 49 109B 0 -11,-2.2 -11,-2.0 -2,-0.2 2,-0.6 -0.997 11.2-155.1-140.9 133.2 4.0 27.0 26.0 61 63 A R E -BC 48 108B 48 47,-2.1 47,-3.1 -2,-0.4 2,-0.5 -0.952 15.0-158.1-111.1 123.4 1.2 26.9 23.5 62 64 A M E -BC 47 107B 5 -15,-4.0 -15,-2.3 -2,-0.6 2,-0.5 -0.890 3.8-162.5-106.5 130.4 0.4 23.4 22.2 63 65 A Y E -BC 46 106B 0 43,-3.1 43,-2.4 -2,-0.5 -17,-0.2 -0.944 3.1-170.1-114.7 117.7 -1.4 22.9 19.0 64 66 A R E -B 45 0B 62 -19,-3.1 -19,-2.2 -2,-0.5 -20,-1.0 -0.926 22.3-137.5-106.7 114.2 -3.1 19.5 18.3 65 67 A P > - 0 0 0 0, 0.0 3,-0.7 0, 0.0 -22,-0.1 -0.286 21.4-101.5 -70.4 156.2 -4.2 19.2 14.7 66 68 A E T 3 S+ 0 0 131 -24,-0.3 3,-0.1 1,-0.2 37,-0.1 -0.448 99.3 24.7 -74.6 147.2 -7.5 17.7 13.6 67 69 A G T 3 S+ 0 0 61 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.711 86.3 124.9 74.0 23.7 -7.6 14.2 12.2 68 70 A V < - 0 0 21 -3,-0.7 -1,-0.2 36,-0.0 4,-0.1 -0.954 48.7-143.7-118.2 134.2 -4.4 12.8 13.8 69 71 A E - 0 0 153 -2,-0.4 -3,-0.0 2,-0.1 0, 0.0 -0.759 33.2 -83.3 -98.1 140.9 -4.4 9.7 16.0 70 72 A P S S+ 0 0 58 0, 0.0 72,-0.1 0, 0.0 2,-0.1 -0.409 102.8 69.4 -77.8 157.9 -2.2 9.2 19.0 71 73 A P S S- 0 0 80 0, 0.0 71,-0.3 0, 0.0 -2,-0.1 0.421 89.9-153.1 -63.6 131.4 0.6 8.4 19.8 72 74 A Y E -d 142 0B 25 69,-3.2 71,-3.0 68,-0.2 2,-0.2 -0.539 12.5-128.1 -87.6 146.3 1.2 11.8 18.1 73 75 A P E - 0 0 9 0, 0.0 32,-2.7 0, 0.0 2,-0.3 -0.591 38.3-156.6 -81.5 152.3 4.4 12.9 16.4 74 76 A A E -de 147 105B 0 72,-2.8 74,-3.1 69,-0.3 2,-0.4 -0.930 22.9-153.5-137.7 162.7 5.5 16.3 17.8 75 77 A L E -de 148 106B 0 30,-2.7 32,-2.9 -2,-0.3 2,-0.8 -0.978 10.2-152.6-134.3 117.3 7.4 19.4 17.0 76 78 A V E -de 149 107B 0 72,-3.0 74,-1.9 -2,-0.4 2,-0.4 -0.836 29.9-159.1 -89.0 116.6 9.0 21.6 19.7 77 79 A Y E -de 150 108B 0 30,-3.3 32,-2.8 -2,-0.8 2,-0.5 -0.856 20.4-165.8-110.0 136.3 9.0 24.9 18.0 78 80 A Y E -de 151 109B 0 72,-2.1 74,-1.0 -2,-0.4 81,-0.2 -0.966 24.6-133.3-118.7 115.4 11.1 28.0 18.7 79 81 A H - 0 0 0 30,-0.6 4,-0.2 -2,-0.5 32,-0.1 -0.212 17.1-121.5 -66.0 153.5 9.9 31.2 17.0 80 82 A G + 0 0 1 74,-0.2 73,-0.2 75,-0.1 -1,-0.1 -0.129 53.6 128.0 -83.2-173.5 12.2 33.6 15.2 81 83 A G S >> S- 0 0 16 5,-0.1 4,-2.7 3,-0.1 3,-1.9 0.551 87.2 -81.4 133.1 22.1 12.8 37.2 16.0 82 84 A G T 34 S- 0 0 3 1,-0.3 134,-0.1 2,-0.2 133,-0.1 0.683 76.9 -76.2 62.7 19.6 16.5 37.8 16.3 83 85 A W T 34 S+ 0 0 11 2,-0.3 31,-3.2 -4,-0.2 -1,-0.3 0.538 132.8 74.5 68.9 7.3 16.4 36.5 19.9 84 86 A V T <4 S+ 0 0 19 -3,-1.9 2,-0.2 29,-0.2 -2,-0.2 0.688 95.8 24.8-118.2 -35.9 14.9 39.9 20.8 85 87 A V S < S+ 0 0 79 -4,-2.7 -2,-0.3 2,-0.0 -1,-0.1 -0.655 76.9 71.3-125.4-177.6 11.3 39.9 19.5 86 88 A G + 0 0 14 -2,-0.2 2,-0.2 -4,-0.1 -5,-0.1 0.037 41.3 179.7 90.3 156.5 8.5 37.4 18.8 87 89 A D > - 0 0 59 23,-0.0 4,-1.1 -2,-0.0 -7,-0.1 -0.869 51.9 -55.3-166.2-161.9 6.3 35.3 21.1 88 90 A L T 4 S+ 0 0 6 -2,-0.2 20,-0.0 1,-0.2 22,-0.0 0.816 130.9 44.7 -65.3 -31.4 3.5 32.8 21.1 89 91 A E T >4 S+ 0 0 125 2,-0.2 3,-1.3 1,-0.2 -1,-0.2 0.881 103.5 59.9 -81.3 -41.5 1.1 35.1 19.2 90 92 A T T 34 S+ 0 0 58 1,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.829 118.6 31.8 -58.2 -31.0 3.5 36.4 16.5 91 93 A H T 3X S+ 0 0 9 -4,-1.1 4,-2.7 1,-0.1 -1,-0.3 0.246 86.1 107.2-110.5 13.1 4.0 32.8 15.3 92 94 A D H <> S+ 0 0 3 -3,-1.3 4,-2.1 1,-0.2 5,-0.2 0.921 82.0 49.6 -55.6 -46.6 0.6 31.4 16.1 93 95 A P H > S+ 0 0 19 0, 0.0 4,-1.3 0, 0.0 -52,-0.3 0.876 111.7 50.0 -60.9 -37.7 -0.3 31.3 12.4 94 96 A V H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.918 110.3 48.2 -67.5 -44.4 2.9 29.6 11.6 95 97 A C H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 5,-0.2 0.851 107.2 56.8 -65.6 -34.4 2.5 26.9 14.3 96 98 A R H X S+ 0 0 5 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.856 109.2 45.9 -64.7 -35.4 -1.1 26.3 13.1 97 99 A V H X>S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 5,-0.8 0.908 111.3 51.4 -73.9 -41.6 0.1 25.4 9.6 98 100 A L H X5S+ 0 0 0 -4,-2.2 4,-0.7 3,-0.2 6,-0.6 0.868 116.8 40.9 -63.3 -35.6 2.9 23.2 11.0 99 101 A A H X>S+ 0 0 0 -4,-2.2 4,-1.5 3,-0.2 5,-0.9 0.975 120.4 42.9 -74.1 -56.1 0.4 21.3 13.1 100 102 A K H <5S+ 0 0 73 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.933 130.3 24.3 -52.7 -58.0 -2.3 21.2 10.4 101 103 A D H <5S+ 0 0 29 -4,-3.0 -3,-0.2 -5,-0.2 -1,-0.2 0.770 122.1 54.7 -83.5 -28.2 -0.1 20.4 7.4 102 104 A G H < - 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