==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-JUL-13 4BWG . COMPND 2 MOLECULE: SUBA; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.LE NOURS,A.W.PATON,E.BYRES,S.TROY,B.P.HERDMAN,M.D.JOHNSON, . 1670 21 15 12 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57296.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1116 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 98 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 379 22.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 16 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 21 1.3 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 . 101 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 128 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 321 19.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 0.8 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 1 0 2 5 11 0 0 2 2 2 0 2 10 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 14 0 0 8 2 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 . 24 11 2 10 1 17 2 5 3 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 . 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 23 A K 0 0 100 0, 0.0 2,-0.1 0, 0.0 80,-0.0 0.000 360.0 360.0 360.0 154.2 -18.9 0.6 46.6 2 24 A P > - 0 0 26 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.467 360.0-119.5 -81.9 153.7 -20.0 3.8 44.7 3 25 A W T >> S+ 0 0 45 1,-0.3 4,-1.4 230,-0.2 3,-0.9 0.822 108.0 63.8 -53.7 -39.1 -23.0 3.8 42.2 4 26 A Y H 3> S+ 0 0 3 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.655 86.3 73.2 -67.9 -15.5 -20.8 4.8 39.2 5 27 A F H <>>S+ 0 0 31 -3,-1.7 5,-3.1 2,-0.2 4,-0.7 0.920 105.9 35.7 -64.9 -41.7 -18.8 1.6 39.3 6 28 A D H <45S+ 0 0 135 -3,-0.9 3,-0.2 -4,-0.5 -2,-0.2 0.900 113.7 58.5 -76.7 -40.0 -21.7 -0.5 37.9 7 29 A A H <5S+ 0 0 4 -4,-1.4 198,-0.2 1,-0.2 -2,-0.2 0.807 119.5 29.2 -56.7 -36.7 -22.9 2.4 35.6 8 30 A I H <5S- 0 0 0 -4,-1.8 294,-2.0 292,-0.1 293,-1.5 0.454 115.6-114.9-104.3 -5.0 -19.5 2.5 33.8 9 31 A G T <5 + 0 0 4 -4,-0.7 2,-1.4 -3,-0.2 -3,-0.2 0.942 46.2 170.1 71.1 55.8 -18.7 -1.2 34.4 10 32 A L < + 0 0 15 -5,-3.1 -1,-0.2 -6,-0.1 -4,-0.1 -0.482 27.7 169.8 -89.9 60.8 -15.7 -1.2 36.7 11 33 A T > - 0 0 43 -2,-1.4 4,-2.2 -3,-0.1 5,-0.2 -0.225 50.1-108.9 -72.2 164.0 -16.2 -5.0 37.2 12 34 A E H > S+ 0 0 89 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.886 120.3 49.3 -57.8 -44.3 -13.7 -7.4 38.9 13 35 A T H 4 S+ 0 0 80 2,-0.2 4,-0.4 1,-0.2 3,-0.2 0.925 110.3 49.1 -66.8 -47.4 -12.9 -9.0 35.5 14 36 A T H >4 S+ 0 0 3 1,-0.2 3,-1.4 2,-0.2 4,-0.4 0.916 114.3 45.7 -54.9 -50.3 -12.3 -5.7 33.7 15 37 A M H >< S+ 0 0 41 -4,-2.2 3,-0.8 1,-0.3 -1,-0.2 0.735 102.1 65.8 -68.0 -25.2 -10.0 -4.5 36.6 16 38 A S T 3< S+ 0 0 67 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.591 91.5 66.1 -71.6 -12.2 -8.2 -7.9 36.6 17 39 A L T < S+ 0 0 17 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.721 80.3 98.8 -79.9 -27.5 -6.9 -7.1 33.0 18 40 A T S < S- 0 0 15 -3,-0.8 2,-0.5 -4,-0.4 245,-0.1 -0.256 79.3-114.8 -63.6 146.9 -4.7 -4.1 34.2 19 41 A D > - 0 0 0 243,-0.3 3,-0.6 1,-0.1 789,-0.2 -0.798 16.6-161.0 -91.7 119.6 -0.9 -4.7 34.8 20 42 A K T 3 S+ 0 0 85 787,-1.7 -1,-0.1 -2,-0.5 788,-0.1 0.762 85.7 62.3 -67.6 -30.9 0.3 -4.3 38.4 21 43 A N T 3 S+ 0 0 24 786,-0.4 -1,-0.2 2,-0.1 786,-0.1 0.707 77.8 98.7 -73.5 -25.0 3.9 -3.8 37.4 22 44 A T S < S- 0 0 4 -3,-0.6 2,-0.5 243,-0.2 468,-0.1 -0.561 75.2-130.1 -72.1 117.6 3.5 -0.6 35.5 23 45 A P - 0 0 30 0, 0.0 2,-0.5 0, 0.0 97,-0.3 -0.452 33.1-175.9 -65.0 112.7 4.3 2.6 37.4 24 46 A V + 0 0 7 -2,-0.5 65,-2.8 63,-0.3 2,-0.4 -0.982 7.0 177.2-118.2 120.2 1.2 4.8 36.8 25 47 A V E -ab 89 121A 2 95,-2.9 97,-2.2 -2,-0.5 99,-0.6 -0.991 15.4-152.5-127.4 121.0 1.1 8.3 38.1 26 48 A V E -ab 90 124A 1 63,-2.5 65,-3.0 -2,-0.4 2,-0.6 -0.793 16.3-132.1 -95.1 136.1 -1.7 10.7 37.5 27 49 A S E -ab 91 125A 0 97,-2.8 99,-3.6 -2,-0.4 2,-0.9 -0.783 16.5-162.4 -84.1 112.2 -1.0 14.5 37.5 28 50 A V E -ab 92 126A 1 63,-2.8 65,-2.2 -2,-0.6 2,-0.9 -0.862 5.3-171.0-101.3 93.4 -3.6 16.2 39.6 29 51 A V E +a 93 0A 1 97,-2.1 99,-0.4 -2,-0.9 2,-0.2 -0.819 47.9 91.0 -88.6 101.7 -3.3 19.8 38.5 30 52 A D E S-a 94 0A 2 63,-1.7 65,-2.8 -2,-0.9 66,-1.0 -0.669 91.5 -41.2-160.6-147.7 -5.5 21.4 41.2 31 53 A S S S- 0 0 0 1,-0.3 27,-0.3 63,-0.2 63,-0.2 0.301 96.2 -78.9 -93.6 11.0 -5.5 23.1 44.7 32 54 A G - 0 0 0 61,-0.2 37,-0.5 -4,-0.2 2,-0.4 0.056 43.5-107.8 101.0 145.3 -3.1 20.6 46.4 33 55 A V - 0 0 4 22,-0.6 2,-0.6 35,-0.2 59,-0.1 -0.914 11.5-147.9-113.3 134.5 -3.6 17.1 47.7 34 56 A A - 0 0 0 -2,-0.4 2,-1.9 22,-0.1 5,-0.1 -0.918 17.8-146.1 -94.3 107.5 -3.6 16.0 51.4 35 57 A F + 0 0 33 -2,-0.6 2,-0.3 5,-0.1 8,-0.1 -0.605 52.5 130.6 -84.2 79.2 -2.2 12.5 51.3 36 58 A I > - 0 0 60 -2,-1.9 3,-2.5 202,-0.0 5,-0.1 -0.824 57.5 -9.1-128.0 162.2 -4.3 11.2 54.1 37 59 A G G > S+ 0 0 26 1,-0.3 3,-1.8 -2,-0.3 4,-0.2 -0.249 137.9 5.1 51.9-121.3 -6.6 8.2 54.8 38 60 A G G 3 S+ 0 0 3 41,-0.3 40,-2.2 1,-0.3 -1,-0.3 0.580 138.0 51.8 -65.2 -15.7 -7.1 6.3 51.5 39 61 A L G X S+ 0 0 0 -3,-2.5 3,-0.9 38,-0.2 4,-0.3 0.308 78.8 101.8 -99.9 1.5 -4.5 8.6 49.8 40 62 A S T < S+ 0 0 48 -3,-1.8 3,-0.2 1,-0.3 -1,-0.1 0.762 91.5 33.8 -62.3 -28.2 -1.9 8.1 52.5 41 63 A D T 3 S+ 0 0 107 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.419 100.9 86.1-103.2 1.0 0.1 5.6 50.3 42 64 A S < + 0 0 0 -3,-0.9 48,-3.0 47,-0.1 2,-0.3 0.467 56.8 117.3 -82.9 -6.6 -0.7 7.4 47.0 43 65 A E E +c 90 0A 72 -4,-0.3 48,-0.2 -3,-0.2 3,-0.1 -0.496 17.7 153.8 -75.6 134.5 2.0 10.1 46.9 44 66 A F E S- 0 0 59 46,-2.2 2,-0.3 1,-0.5 47,-0.2 0.644 74.4 -20.2-112.1 -45.6 4.6 10.1 44.1 45 67 A A E -c 91 0A 15 45,-1.1 47,-2.4 2,-0.0 -1,-0.5 -0.964 53.0-149.0-165.4 153.2 5.5 13.8 44.1 46 68 A K E -c 92 0A 41 -2,-0.3 2,-0.3 45,-0.2 47,-0.2 -0.992 17.2-178.6-135.4 137.4 4.1 17.2 45.2 47 69 A F E -c 93 0A 13 45,-2.4 47,-2.2 -2,-0.3 2,-0.4 -0.928 16.3-145.0-131.1 157.6 4.7 20.7 43.6 48 70 A S E +c 94 0A 4 856,-1.9 853,-0.2 -2,-0.3 47,-0.2 -0.995 21.0 168.3-129.6 126.3 3.7 24.3 44.2 49 71 A F + 0 0 7 45,-3.2 51,-2.6 -2,-0.4 2,-0.3 -0.377 57.2 104.3-122.1 42.9 3.0 26.9 41.5 50 72 A T B > S-J 99 0B 5 49,-0.3 3,-1.4 849,-0.2 49,-0.3 -0.948 81.6-118.2-129.4 148.9 1.6 29.3 44.1 51 73 A Q T 3 S+ 0 0 111 47,-2.8 48,-0.1 -2,-0.3 910,-0.1 0.700 112.6 58.1 -58.5 -27.4 3.0 32.4 45.7 52 74 A D T 3 S- 0 0 32 46,-0.4 -1,-0.3 2,-0.1 47,-0.1 0.689 100.4-136.4 -77.2 -22.6 3.0 30.9 49.2 53 75 A G < + 0 0 0 -3,-1.4 846,-2.6 1,-0.2 892,-0.1 0.283 56.8 133.1 82.7 -2.7 5.2 28.0 48.0 54 76 A S - 0 0 21 844,-0.2 -1,-0.2 1,-0.1 -5,-0.2 -0.622 47.3-158.7 -82.2 132.1 3.3 25.2 49.8 55 77 A P S S+ 0 0 8 0, 0.0 -22,-0.6 0, 0.0 -8,-0.2 0.578 74.2 86.5 -81.4 -10.1 2.3 22.0 47.9 56 78 A F S S- 0 0 87 -24,-0.2 -22,-0.1 1,-0.1 -2,-0.1 -0.627 90.2 -99.2 -88.2 144.8 -0.5 21.4 50.6 57 79 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 8,-0.1 -0.198 34.6-136.2 -64.7 158.3 -4.0 23.0 50.2 58 80 A V > - 0 0 44 -27,-0.3 3,-0.5 6,-0.2 2,-0.0 -0.854 15.8-121.7-116.0 154.2 -4.9 26.2 52.1 59 81 A K T 3 S+ 0 0 158 -2,-0.3 3,-0.1 1,-0.2 4,-0.1 -0.006 71.5 122.2 -86.2 32.6 -8.2 27.1 54.0 60 82 A K T 3 S- 0 0 98 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.943 93.9 -4.1 -53.8 -49.6 -8.9 30.3 51.8 61 83 A S S <> S- 0 0 45 -3,-0.5 4,-1.7 1,-0.1 -1,-0.2 -0.958 71.1-124.2-139.5 149.5 -12.3 28.6 51.0 62 84 A E H > S+ 0 0 101 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.910 113.7 56.6 -60.7 -41.4 -13.5 25.1 52.0 63 85 A A H > S+ 0 0 67 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.873 111.8 41.5 -55.3 -45.0 -14.1 24.3 48.3 64 86 A L H 4 S+ 0 0 44 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.731 111.5 55.2 -77.6 -27.6 -10.4 25.1 47.5 65 87 A Y H < S+ 0 0 29 -4,-1.7 4,-0.3 1,-0.2 -2,-0.2 0.918 119.1 33.0 -68.6 -40.5 -9.1 23.4 50.6 66 88 A I H X S+ 0 0 21 -4,-2.3 4,-2.8 1,-0.1 -2,-0.2 0.669 96.3 87.9 -90.6 -20.6 -10.9 20.1 49.7 67 89 A H H X S+ 0 0 39 -4,-1.5 4,-2.2 1,-0.2 -1,-0.1 0.848 90.3 41.4 -52.0 -56.1 -10.7 20.2 45.8 68 90 A G H > S+ 0 0 0 -4,-0.5 4,-2.3 -36,-0.4 -35,-0.2 0.873 118.1 47.3 -60.1 -42.3 -7.3 18.5 45.1 69 91 A T H > S+ 0 0 0 -37,-0.5 4,-2.1 -4,-0.3 168,-0.3 0.941 110.9 52.1 -66.2 -47.5 -7.9 15.8 47.8 70 92 A A H X S+ 0 0 1 -4,-2.8 4,-1.5 2,-0.2 167,-0.4 0.929 112.9 45.0 -49.4 -54.8 -11.4 15.1 46.5 71 93 A M H X S+ 0 0 2 -4,-2.2 4,-1.1 1,-0.2 3,-0.2 0.892 113.5 48.1 -60.8 -48.1 -10.1 14.7 42.9 72 94 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.3 0.800 108.2 56.4 -63.7 -33.5 -7.1 12.5 43.8 73 95 A S H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.868 105.2 50.9 -69.5 -35.1 -9.4 10.3 46.0 74 96 A L H < S+ 0 0 0 -4,-1.5 10,-2.1 -3,-0.2 -1,-0.2 0.788 115.9 44.6 -68.8 -29.3 -11.8 9.5 43.0 75 97 A I H < S- 0 0 0 -4,-1.1 10,-2.8 8,-0.3 -2,-0.2 0.939 136.5 -4.8 -80.4 -54.6 -8.7 8.5 41.0 76 98 A A H < S+ 0 0 0 -4,-2.5 -3,-0.2 7,-0.2 -2,-0.2 0.295 73.8 147.3-135.6 10.9 -6.6 6.4 43.3 77 99 A S < - 0 0 2 -4,-1.7 6,-2.0 -5,-0.3 -38,-0.2 -0.306 28.4-162.1 -59.8 134.4 -8.0 6.1 46.9 78 100 A R + 0 0 95 -40,-2.2 2,-0.3 1,-0.3 -1,-0.1 0.601 69.8 10.9 -94.7 -20.0 -7.2 2.6 48.4 79 101 A Y S S+ 0 0 131 2,-0.2 2,-1.1 7,-0.0 -41,-0.3 -0.962 119.8 22.1-157.6 155.0 -9.7 2.5 51.3 80 102 A G S S+ 0 0 63 -2,-0.3 2,-0.1 -43,-0.1 -43,-0.0 -0.810 122.3 41.8 86.3 -96.9 -12.6 4.6 52.4 81 103 A I S S- 0 0 10 -2,-1.1 2,-0.9 1,-0.1 -2,-0.2 -0.472 93.2-121.7 -75.8 145.0 -13.4 6.2 49.0 82 104 A Y - 0 0 122 153,-0.2 -4,-0.1 -2,-0.1 2,-0.1 -0.828 25.7-152.1 -92.6 101.1 -13.2 3.7 46.1 83 105 A G - 0 0 2 -6,-2.0 -8,-0.3 -2,-0.9 -7,-0.2 -0.406 17.9-127.9 -67.9 146.5 -10.6 5.1 43.6 84 106 A V S S+ 0 0 3 -10,-2.1 -8,-0.2 1,-0.3 -9,-0.2 0.914 106.6 17.4 -63.7 -42.2 -11.2 4.1 39.9 85 107 A Y S > S+ 0 0 8 -10,-2.8 3,-2.0 -11,-0.1 -1,-0.3 -0.742 71.9 179.4-128.7 77.6 -7.6 2.8 39.7 86 108 A P T 3 S+ 0 0 53 0, 0.0 -10,-0.1 0, 0.0 -1,-0.1 0.711 77.3 66.2 -58.6 -17.9 -6.3 2.4 43.3 87 109 A H T 3 S+ 0 0 88 -4,-0.1 -63,-0.3 -10,-0.1 -11,-0.1 0.682 83.0 99.1 -76.2 -16.2 -2.8 1.1 42.0 88 110 A A < - 0 0 0 -3,-2.0 -63,-0.2 -13,-0.2 2,-0.2 -0.333 66.0-142.8 -69.0 148.0 -2.1 4.6 40.6 89 111 A L E -a 25 0A 49 -65,-2.8 -63,-2.5 -2,-0.1 2,-0.4 -0.584 17.0-126.4-102.8 167.8 0.1 7.1 42.4 90 112 A I E -ac 26 43A 0 -48,-3.0 -46,-2.2 -65,-0.2 -45,-1.1 -0.979 11.4-160.3-124.2 134.3 -0.6 10.8 42.4 91 113 A S E -ac 27 45A 0 -65,-3.0 -63,-2.8 -2,-0.4 2,-0.5 -0.965 21.5-150.5-107.9 108.5 1.6 13.7 41.5 92 114 A S E -ac 28 46A 0 -47,-2.4 -45,-2.4 -2,-0.6 2,-0.5 -0.748 16.7-178.4 -88.7 125.5 0.1 16.8 43.0 93 115 A R E -ac 29 47A 4 -65,-2.2 -63,-1.7 -2,-0.5 2,-0.6 -0.941 16.5-152.7-121.5 95.2 0.7 20.2 41.2 94 116 A R E +ac 30 48A 1 -47,-2.2 -45,-3.2 -2,-0.5 -63,-0.2 -0.712 30.0 157.8 -78.0 114.6 -0.9 23.0 43.2 95 117 A V + 0 0 0 -65,-2.8 -64,-0.2 -2,-0.6 8,-0.2 0.459 45.1 96.9-109.1 -15.6 -1.8 25.9 40.9 96 118 A I + 0 0 42 -66,-1.0 -1,-0.2 2,-0.1 2,-0.1 -0.985 62.8 14.6-147.0 160.8 -4.6 27.6 43.0 97 119 A P S S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 -37,-0.0 0.728 130.0 14.5 -77.0-180.0 -5.5 29.7 45.0 98 120 A D S S+ 0 0 89 1,-0.1 -47,-2.8 -2,-0.1 -46,-0.4 0.861 93.5 179.3 61.0 37.9 -2.8 32.4 45.2 99 121 A G B -J 50 0B 21 -49,-0.3 -49,-0.3 -4,-0.1 -1,-0.1 -0.253 29.3-111.4 -67.5 154.1 -1.2 30.9 42.1 100 122 A V > - 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