==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-AUG-10 3OOS . COMPND 2 MOLECULE: ALPHA/BETA HYDROLASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR Y.FAN,K.TAN,L.BIGELOW,J.HAMILTON,H.LI,Y.ZHOU,S.CLANCY,K.BUCK . 278 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13223.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0.4 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 . 12 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 2 0 0 1 0 1 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 . 1 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 0 A A 0 0 119 0, 0.0 2,-0.3 0, 0.0 46,-0.0 0.000 360.0 360.0 360.0 17.4 20.8 19.1 58.8 2 1 A X - 0 0 161 1,-0.0 2,-0.4 37,-0.0 36,-0.1 -0.722 360.0-109.8 -98.9 148.2 22.1 22.6 58.1 3 2 A W - 0 0 17 34,-0.7 2,-0.4 -2,-0.3 17,-0.2 -0.627 31.8-135.3 -74.7 127.7 24.9 23.5 55.7 4 3 A T E -A 19 0A 74 15,-2.9 15,-2.0 -2,-0.4 2,-0.5 -0.721 11.9-134.0 -85.1 131.4 28.0 24.7 57.4 5 4 A T E +A 18 0A 67 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.753 31.3 179.1 -84.9 127.5 29.7 27.8 56.1 6 5 A N E -A 17 0A 40 11,-2.4 11,-2.1 -2,-0.5 2,-0.4 -0.953 23.2-160.4-130.0 146.5 33.5 27.4 55.7 7 6 A I E -A 16 0A 82 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.998 17.6-171.8-122.3 126.0 36.4 29.5 54.5 8 7 A I E -A 15 0A 22 7,-2.8 7,-2.6 -2,-0.4 2,-0.5 -0.953 14.8-142.6-121.2 136.6 39.6 27.7 53.5 9 8 A K E +A 14 0A 170 -2,-0.4 5,-0.2 5,-0.2 -2,-0.0 -0.861 27.6 168.6 -98.6 128.4 43.0 29.1 52.6 10 9 A T E > -A 13 0A 16 3,-1.9 3,-2.0 -2,-0.5 74,-0.1 -0.864 51.4-103.5-129.7 165.6 45.0 27.4 49.8 11 10 A P T 3 S+ 0 0 136 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.696 125.2 52.4 -59.9 -18.5 48.1 28.2 47.8 12 11 A R T 3 S- 0 0 80 1,-0.4 2,-0.2 68,-0.1 68,-0.1 0.288 126.1 -82.9-101.7 8.5 45.7 29.1 45.0 13 12 A G E < -A 10 0A 18 -3,-2.0 -3,-1.9 70,-0.1 2,-0.4 -0.622 55.8 -50.5 122.7-179.7 43.6 31.4 47.1 14 13 A K E -A 9 0A 63 -5,-0.2 50,-2.7 -2,-0.2 2,-0.4 -0.809 51.1-170.4 -96.2 132.1 40.8 31.6 49.6 15 14 A F E -A 8 0A 0 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.4 -0.973 16.9-143.1-128.0 138.9 37.6 29.7 48.9 16 15 A E E +A 7 0A 11 40,-0.4 40,-2.7 -2,-0.4 2,-0.3 -0.798 30.8 164.0 -90.9 136.0 34.2 29.6 50.5 17 16 A Y E -AB 6 55A 19 -11,-2.1 -11,-2.4 -2,-0.4 2,-0.4 -0.984 29.4-130.5-148.9 162.1 32.4 26.3 50.6 18 17 A F E -AB 5 54A 2 36,-2.6 36,-3.2 -2,-0.3 2,-0.4 -0.928 16.9-154.2-118.9 135.9 29.5 24.6 52.4 19 18 A L E +AB 4 53A 47 -15,-2.0 -15,-2.9 -2,-0.4 2,-0.3 -0.919 21.7 155.3-112.8 134.2 29.5 21.3 54.1 20 19 A K E + B 0 52A 37 32,-1.5 32,-2.8 -2,-0.4 -17,-0.1 -0.944 39.0 27.6-152.3 136.0 26.6 18.9 54.8 21 20 A G - 0 0 29 -2,-0.3 2,-0.3 30,-0.2 27,-0.1 -0.069 62.8-100.8 108.5 158.8 26.4 15.2 55.3 22 21 A E S S+ 0 0 171 25,-0.7 30,-0.0 28,-0.2 -2,-0.0 -0.889 71.8 53.3-113.8 148.4 28.3 12.1 56.6 23 22 A G S S- 0 0 42 -2,-0.3 27,-0.2 27,-0.2 28,-0.2 -0.804 93.0 -4.9 128.3-166.9 30.1 9.6 54.4 24 23 A P S S- 0 0 65 0, 0.0 27,-2.2 0, 0.0 2,-0.2 -0.236 83.6 -95.3 -57.8 147.6 32.7 9.6 51.6 25 24 A P E -c 51 0A 36 0, 0.0 69,-2.3 0, 0.0 2,-0.4 -0.446 42.7-177.0 -72.0 137.9 33.7 13.0 50.4 26 25 A L E -cd 52 94A 0 25,-2.6 27,-3.0 67,-0.2 2,-0.4 -0.976 14.9-149.2-137.1 120.3 31.9 14.5 47.4 27 26 A C E -cd 53 95A 0 67,-3.2 69,-2.5 -2,-0.4 2,-0.4 -0.754 18.0-176.2 -86.1 131.6 32.7 17.8 45.7 28 27 A V E +cd 54 96A 0 25,-2.8 27,-2.2 -2,-0.4 2,-0.3 -0.999 17.0 135.3-128.8 130.8 29.8 19.6 44.1 29 28 A T - 0 0 2 67,-0.9 69,-0.4 -2,-0.4 2,-0.3 -0.935 37.3-129.0-155.5-179.7 30.0 22.9 42.2 30 29 A H - 0 0 30 25,-0.4 3,-0.5 3,-0.3 27,-0.2 -0.916 25.4-117.4-133.8 160.3 28.7 24.6 39.0 31 30 A L S S+ 0 0 5 -2,-0.3 172,-0.1 1,-0.2 -1,-0.0 0.772 106.2 10.0 -72.6 -27.0 30.6 26.4 36.3 32 31 A Y S S+ 0 0 36 161,-0.1 164,-2.3 167,-0.0 2,-0.3 -0.165 101.6 100.2-150.7 50.5 28.9 29.8 36.8 33 32 A S E -H 195 0B 14 -3,-0.5 24,-0.4 162,-0.3 2,-0.4 -0.972 50.5-145.9-135.4 149.9 26.9 29.9 40.0 34 33 A E E -H 194 0B 57 160,-2.2 160,-1.7 -2,-0.3 159,-0.7 -0.962 18.3-158.2-119.0 139.1 27.3 31.2 43.5 35 34 A Y - 0 0 14 -2,-0.4 2,-0.2 158,-0.2 5,-0.1 -0.631 7.9-165.2-111.1 163.0 25.9 29.5 46.6 36 35 A N > - 0 0 71 3,-0.4 3,-2.2 -2,-0.2 -18,-0.1 -0.768 50.6 -75.1-133.8-174.6 25.0 30.4 50.2 37 36 A D T 3 S+ 0 0 84 1,-0.3 -34,-0.7 -2,-0.2 3,-0.1 0.451 116.3 79.4 -72.7 2.3 24.2 28.3 53.4 38 37 A N T 3 S- 0 0 76 1,-0.3 -1,-0.3 153,-0.1 2,-0.2 0.648 92.9-151.0 -69.4 -16.1 20.7 27.4 52.1 39 38 A G < - 0 0 0 -3,-2.2 -3,-0.4 152,-0.1 153,-0.3 -0.489 18.5 -75.4 75.9-147.5 22.7 24.8 50.1 40 39 A N > - 0 0 18 151,-0.2 4,-2.8 -2,-0.2 151,-0.1 -0.993 18.6-128.2-158.1 142.2 21.4 23.6 46.7 41 40 A T T 4 S+ 0 0 15 -2,-0.3 150,-0.1 151,-0.2 -1,-0.1 0.702 111.2 47.6 -73.6 -21.7 18.7 21.2 45.4 42 41 A F T 4 S+ 0 0 9 2,-0.1 4,-0.4 1,-0.1 -1,-0.2 0.879 117.8 42.1 -77.2 -43.7 21.1 19.2 43.2 43 42 A A T >> S+ 0 0 0 1,-0.2 3,-1.1 2,-0.1 4,-0.6 0.860 101.4 72.0 -69.1 -36.8 23.7 18.9 46.0 44 43 A N G >< S+ 0 0 52 -4,-2.8 3,-1.4 1,-0.3 4,-0.3 0.835 88.9 55.7 -57.7 -44.7 21.2 18.2 48.8 45 44 A P G >4 S+ 0 0 15 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.838 102.1 60.5 -58.7 -29.4 20.1 14.6 47.9 46 45 A F G X> S+ 0 0 0 -3,-1.1 4,-2.2 -4,-0.4 3,-1.9 0.766 87.3 73.8 -67.6 -23.9 23.8 13.6 48.0 47 46 A T G << S+ 0 0 13 -3,-1.4 -25,-0.7 -4,-0.6 -1,-0.2 0.623 81.9 70.8 -67.6 -13.6 24.1 14.6 51.7 48 47 A D G <4 S+ 0 0 105 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.699 121.5 11.1 -69.5 -20.4 22.1 11.5 52.6 49 48 A H T <4 S+ 0 0 62 -3,-1.9 2,-0.3 -4,-0.2 -2,-0.2 0.478 124.2 51.3-137.0 -11.5 25.1 9.3 51.7 50 49 A Y S < S- 0 0 0 -4,-2.2 2,-0.9 -27,-0.2 -27,-0.2 -0.897 76.3-114.6-130.0 156.1 28.1 11.6 51.2 51 50 A S E - c 0 25A 23 -27,-2.2 -25,-2.6 -2,-0.3 2,-0.5 -0.876 48.0-150.5 -82.6 108.0 30.0 14.4 53.0 52 51 A V E -Bc 20 26A 0 -32,-2.8 -32,-1.5 -2,-0.9 2,-0.8 -0.774 17.5-163.7 -96.7 123.3 29.2 17.1 50.4 53 52 A Y E -Bc 19 27A 33 -27,-3.0 -25,-2.8 -2,-0.5 2,-0.9 -0.892 7.9-165.1-102.9 100.1 31.5 20.0 49.8 54 53 A L E -Bc 18 28A 0 -36,-3.2 -36,-2.6 -2,-0.8 2,-0.3 -0.796 18.8-154.1 -90.8 104.7 29.5 22.6 47.9 55 54 A V E -B 17 0A 0 -27,-2.2 2,-0.7 -2,-0.9 -25,-0.4 -0.647 20.1-149.5 -96.4 132.8 32.2 25.0 46.5 56 55 A N - 0 0 0 -40,-2.7 -40,-0.4 -2,-0.3 3,-0.1 -0.883 30.7-146.7 -87.7 115.8 32.1 28.6 45.6 57 56 A L > - 0 0 0 -2,-0.7 3,-2.2 -24,-0.4 6,-0.2 -0.091 39.7 -55.6 -74.8 176.7 34.6 29.0 42.8 58 57 A K T 3 S+ 0 0 14 1,-0.3 7,-0.2 13,-0.2 -1,-0.2 -0.328 131.8 20.6 -50.8 131.0 36.8 32.0 42.0 59 58 A G T 3 S+ 0 0 18 5,-2.5 2,-0.4 1,-0.2 -1,-0.3 0.491 103.6 112.6 84.1 5.4 34.5 35.0 41.6 60 59 A C S X S- 0 0 0 -3,-2.2 3,-2.2 4,-0.4 -44,-0.3 -0.928 82.1 -45.2-118.1 134.2 31.7 33.4 43.6 61 60 A G T 3 S- 0 0 36 -2,-0.4 -25,-0.1 1,-0.3 -2,-0.1 -0.207 119.9 -18.6 52.7-129.2 30.2 34.4 47.0 62 61 A N T 3 S+ 0 0 108 -4,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.289 107.0 112.9 -97.1 10.6 32.9 35.1 49.5 63 62 A S S < S- 0 0 8 -3,-2.2 -48,-0.2 -6,-0.2 -6,-0.1 -0.338 82.7 -77.6 -69.7 161.6 35.7 33.3 47.6 64 63 A D - 0 0 62 -50,-2.7 -5,-2.5 1,-0.1 -4,-0.4 -0.243 48.5-119.4 -57.5 149.2 38.6 35.3 46.2 65 64 A S - 0 0 85 -7,-0.2 2,-0.2 -6,-0.2 -1,-0.1 -0.530 32.4 -95.7 -88.1 160.3 37.9 37.3 43.0 66 65 A A - 0 0 22 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.556 20.8-164.2 -80.3 139.6 39.9 36.7 39.7 67 66 A K S S+ 0 0 188 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.609 83.1 21.6 -92.6 -20.4 42.9 38.9 38.9 68 67 A N S > S- 0 0 76 1,-0.1 3,-1.8 0, 0.0 -1,-0.3 -0.990 79.2-118.9-147.0 150.1 42.7 37.7 35.2 69 68 A D G > S+ 0 0 113 -2,-0.3 3,-2.3 1,-0.3 4,-0.2 0.802 106.9 70.6 -57.7 -32.6 40.0 36.2 33.0 70 69 A S G > S+ 0 0 64 1,-0.3 3,-1.6 2,-0.2 6,-0.3 0.731 82.7 73.9 -57.5 -23.9 42.0 33.0 32.5 71 70 A E G < S+ 0 0 25 -3,-1.8 -1,-0.3 1,-0.3 -13,-0.2 0.659 88.9 61.1 -64.4 -16.7 41.3 32.1 36.2 72 71 A Y G < S+ 0 0 16 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.549 79.9 115.2 -84.7 -11.2 37.7 31.3 35.1 73 72 A S S <> S- 0 0 14 -3,-1.6 4,-2.4 -4,-0.2 5,-0.1 -0.150 76.4-119.8 -63.2 156.7 38.7 28.5 32.7 74 73 A X H > S+ 0 0 2 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.893 114.7 53.5 -63.1 -39.2 37.7 24.9 33.4 75 74 A T H > S+ 0 0 52 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.943 112.2 43.3 -58.2 -48.9 41.4 23.9 33.5 76 75 A E H > S+ 0 0 52 -6,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.842 110.0 58.0 -68.4 -34.4 42.2 26.5 36.1 77 76 A T H X S+ 0 0 1 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.918 104.7 50.7 -58.5 -46.2 39.0 25.6 38.0 78 77 A I H X S+ 0 0 5 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.905 107.9 52.6 -60.6 -41.8 40.2 22.0 38.3 79 78 A K H X S+ 0 0 90 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.880 110.0 49.5 -60.1 -39.3 43.5 23.3 39.7 80 79 A D H X S+ 0 0 1 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.926 111.5 47.6 -64.0 -47.2 41.5 25.3 42.3 81 80 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.875 110.9 52.3 -62.8 -38.0 39.4 22.3 43.3 82 81 A E H X S+ 0 0 34 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.884 107.7 51.5 -64.5 -38.7 42.5 20.2 43.5 83 82 A A H X S+ 0 0 15 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.874 110.3 49.0 -65.3 -38.2 44.1 22.8 45.9 84 83 A I H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.945 110.7 50.5 -64.8 -48.4 41.0 22.7 48.1 85 84 A R H <>S+ 0 0 10 -4,-2.6 5,-2.2 1,-0.2 3,-0.3 0.920 113.1 45.9 -52.8 -48.6 41.1 18.8 48.1 86 85 A E H ><5S+ 0 0 112 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.864 109.8 53.6 -63.6 -39.4 44.8 19.0 49.1 87 86 A A H 3<5S+ 0 0 34 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.731 107.6 52.0 -70.0 -22.8 44.1 21.6 51.8 88 87 A L T 3<5S- 0 0 40 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.387 112.2-124.0 -88.1 0.8 41.4 19.4 53.3 89 88 A Y T < 5 + 0 0 214 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.885 60.1 150.1 52.3 41.6 44.0 16.5 53.4 90 89 A I < - 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