==== 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 TOXIN 10-SEP-07 2R8D . COMPND 2 MOLECULE: HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: XYLELLA FASTIDIOSA; . AUTHOR M.E.CUFF,L.VOLKART,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURA . 79 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4853.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 56 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 34.2 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 . 1 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 2.5 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 . 9 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 16.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.5 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 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 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 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 7 A A 0 0 116 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 126.2 17.0 31.9 1.4 2 8 A L + 0 0 80 1,-0.2 12,-3.0 11,-0.1 2,-0.4 0.672 360.0 26.1 -89.9 -22.6 17.8 33.6 4.7 3 9 A X E +A 13 0A 47 10,-0.2 2,-0.3 2,-0.0 -1,-0.2 -0.979 60.4 178.1-147.0 132.2 21.6 33.4 4.2 4 10 A V E -A 12 0A 61 8,-2.5 8,-2.8 -2,-0.4 2,-0.5 -0.970 25.2-126.9-130.3 153.6 24.0 33.2 1.3 5 11 A T E -A 11 0A 92 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.817 22.7-143.3 -96.5 127.2 27.8 33.1 1.1 6 12 A R > - 0 0 102 4,-3.3 3,-2.2 -2,-0.5 -1,-0.0 -0.380 34.0 -95.9 -79.3 168.3 29.6 35.6 -1.2 7 13 A E T 3 S+ 0 0 210 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.842 124.7 52.5 -52.2 -37.5 32.6 34.7 -3.3 8 14 A D T 3 S- 0 0 100 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.433 122.3-102.9 -85.2 4.0 35.0 36.1 -0.6 9 15 A G S < S+ 0 0 40 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.285 80.6 129.8 96.8 -10.6 33.4 34.0 2.2 10 16 A S - 0 0 7 -5,-0.1 -4,-3.3 67,-0.1 2,-0.4 -0.302 54.3-119.4 -71.6 159.8 31.4 36.9 3.7 11 17 A F E -AB 5 76A 35 65,-2.7 65,-3.1 -6,-0.2 2,-0.5 -0.869 12.0-155.3-112.6 135.3 27.6 36.4 4.4 12 18 A L E -AB 4 75A 44 -8,-2.8 -8,-2.5 -2,-0.4 2,-0.4 -0.937 30.8-172.7 -99.4 126.4 24.5 38.1 3.1 13 19 A I E -AB 3 74A 0 61,-2.6 61,-2.5 -2,-0.5 -10,-0.2 -0.958 26.0-120.1-134.7 137.5 21.9 37.6 5.7 14 20 A D E > - B 0 73A 21 -12,-3.0 3,-2.3 -2,-0.4 22,-0.3 -0.529 27.1-125.0 -72.4 135.7 18.1 38.3 6.0 15 21 A G T 3 S+ 0 0 1 57,-1.3 22,-3.3 56,-0.3 23,-0.5 0.707 107.8 64.2 -53.6 -21.0 17.2 40.6 9.0 16 22 A T T 3 + 0 0 58 56,-0.3 -1,-0.3 20,-0.2 3,-0.1 0.533 68.9 122.7 -83.0 -4.8 14.8 37.9 10.2 17 23 A L S < S- 0 0 5 -3,-2.3 19,-2.5 -15,-0.2 20,-0.1 -0.372 70.6-115.0 -59.4 125.7 17.5 35.4 10.9 18 24 A P B > -E 35 0B 57 0, 0.0 4,-2.7 0, 0.0 17,-0.3 -0.385 14.5-126.4 -62.5 145.0 17.2 34.4 14.6 19 25 A I H > S+ 0 0 13 15,-3.0 4,-2.9 1,-0.2 5,-0.2 0.847 110.0 56.5 -59.5 -38.2 20.2 35.5 16.8 20 26 A E H > S+ 0 0 171 14,-0.4 4,-1.4 2,-0.2 -1,-0.2 0.920 110.7 43.0 -59.1 -46.0 20.5 31.8 18.0 21 27 A E H > S+ 0 0 81 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.889 112.6 54.4 -69.7 -38.1 20.8 30.6 14.5 22 28 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.3 0.941 106.4 51.2 -58.0 -47.3 23.2 33.5 13.7 23 29 A R H X>S+ 0 0 64 -4,-2.9 5,-2.5 1,-0.2 4,-0.9 0.868 110.7 49.2 -57.5 -40.6 25.5 32.6 16.6 24 30 A E H <5S+ 0 0 150 -4,-1.4 -1,-0.2 3,-0.2 -2,-0.2 0.864 111.3 48.8 -70.7 -36.6 25.6 29.0 15.5 25 31 A V H <5S+ 0 0 49 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.943 118.5 38.3 -68.9 -46.3 26.4 30.0 11.9 26 32 A L H <5S- 0 0 9 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.572 105.9-125.1 -76.8 -11.4 29.2 32.4 12.9 27 33 A G T <5 + 0 0 69 -4,-0.9 2,-0.4 -5,-0.3 -3,-0.2 0.903 56.2 161.2 59.7 43.4 30.5 30.1 15.7 28 34 A A < 0 0 11 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.839 360.0 360.0-105.8 130.7 30.0 33.1 18.0 29 35 A E 0 0 183 -2,-0.4 -5,-0.0 28,-0.1 -1,-0.0 -0.125 360.0 360.0 44.6 360.0 29.8 32.9 21.8 30 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 31 42 A N 0 0 163 0, 0.0 3,-0.1 0, 0.0 8,-0.0 0.000 360.0 360.0 360.0-101.5 17.2 40.4 25.2 32 43 A N + 0 0 122 6,-0.0 2,-0.3 7,-0.0 10,-0.0 -0.036 360.0 44.8-111.1 17.2 15.0 43.0 23.8 33 44 A Y + 0 0 48 1,-0.1 3,-0.1 8,-0.0 4,-0.0 -0.985 45.9 178.3-154.3 158.1 15.6 41.2 20.4 34 45 A H S S+ 0 0 139 -2,-0.3 -15,-3.0 1,-0.1 -14,-0.4 0.367 70.3 63.4-141.3 -6.8 15.8 37.7 18.9 35 46 A T B > S-E 18 0B 29 -17,-0.3 4,-2.4 -16,-0.1 -19,-0.2 -0.829 85.7-111.9-117.2 163.6 16.5 38.4 15.3 36 47 A L H > S+ 0 0 0 -19,-2.5 4,-1.9 -2,-0.3 -20,-0.2 0.907 119.0 49.1 -56.8 -47.5 19.4 40.0 13.5 37 48 A A H > S+ 0 0 20 -22,-3.3 4,-2.4 2,-0.2 5,-0.2 0.898 109.2 53.4 -58.5 -43.1 17.3 43.1 12.4 38 49 A G H > S+ 0 0 23 -23,-0.5 4,-2.4 1,-0.2 -2,-0.2 0.927 107.5 52.2 -57.4 -44.5 16.1 43.4 16.1 39 50 A X H X S+ 0 0 4 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.893 108.9 49.0 -59.7 -42.5 19.7 43.5 17.2 40 51 A C H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.935 111.7 47.7 -62.7 -48.3 20.7 46.3 14.7 41 52 A I H X>S+ 0 0 65 -4,-2.4 4,-2.5 1,-0.2 5,-0.7 0.914 113.1 51.6 -57.2 -42.8 17.7 48.5 15.8 42 53 A S H <5S+ 0 0 41 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.919 110.8 46.5 -61.5 -46.5 18.8 47.8 19.4 43 54 A Y H <5S+ 0 0 142 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.946 121.0 35.5 -59.5 -54.7 22.4 48.8 18.7 44 55 A F H <5S- 0 0 30 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.754 93.5-138.9 -75.5 -28.3 21.7 52.0 16.9 45 56 A G T <5S+ 0 0 68 -4,-2.5 2,-0.3 -5,-0.3 -3,-0.2 0.772 81.2 49.0 70.4 27.2 18.6 53.0 18.9 46 57 A R S - 0 0 132 1,-0.1 3,-1.9 -2,-0.0 14,-0.3 -0.539 43.7 -93.2 -74.4 149.4 21.0 54.1 7.0 50 61 A V T 3 S+ 0 0 79 1,-0.2 14,-0.2 -2,-0.2 -1,-0.1 -0.421 116.4 36.0 -53.5 138.2 22.2 51.6 4.5 51 62 A G T 3 S+ 0 0 34 12,-2.9 -1,-0.2 1,-0.4 2,-0.1 0.149 86.8 122.2 94.0 -18.1 26.0 51.5 4.8 52 63 A E < + 0 0 46 -3,-1.9 11,-2.6 11,-0.1 -1,-0.4 -0.485 40.2 177.6 -69.3 150.3 26.0 51.9 8.6 53 64 A Y E -C 62 0A 119 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.965 19.6-166.0-149.3 162.1 27.8 49.1 10.4 54 65 A F E -C 61 0A 8 7,-2.2 7,-3.0 -2,-0.3 2,-0.4 -0.967 26.1-113.0-146.0 164.9 28.8 47.9 13.8 55 66 A D E +C 60 0A 77 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.853 35.1 170.8-103.2 131.1 31.1 45.2 15.3 56 67 A W E > -C 59 0A 33 3,-3.3 3,-1.8 -2,-0.4 -2,-0.0 -0.979 64.1 -17.8-145.7 124.6 29.7 42.3 17.2 57 68 A A T 3 S- 0 0 43 -2,-0.4 -28,-0.1 1,-0.3 3,-0.1 0.816 128.7 -47.0 52.4 41.0 31.3 39.1 18.4 58 69 A G T 3 S+ 0 0 42 1,-0.2 21,-2.0 20,-0.1 2,-0.3 0.572 121.2 101.3 77.7 12.7 34.3 39.5 16.1 59 70 A W E < -CD 56 78A 18 -3,-1.8 -3,-3.3 19,-0.2 2,-0.5 -0.933 67.3-130.6-127.2 149.8 32.2 40.3 13.0 60 71 A R E -CD 55 77A 76 17,-3.3 17,-2.0 -2,-0.3 2,-0.5 -0.894 19.6-161.8 -98.7 127.7 31.2 43.4 11.2 61 72 A I E -CD 54 76A 0 -7,-3.0 -7,-2.2 -2,-0.5 2,-0.4 -0.957 11.1-177.0-109.4 121.6 27.5 43.8 10.5 62 73 A E E -CD 53 75A 53 13,-2.4 13,-2.8 -2,-0.5 2,-0.4 -0.965 27.3-124.8-123.5 135.0 26.6 46.3 7.7 63 74 A I E + D 0 74A 0 -11,-2.6 -12,-2.9 -2,-0.4 11,-0.2 -0.662 35.3 166.0 -74.4 126.5 23.1 47.3 6.6 64 75 A V E + 0 0 52 9,-2.7 2,-0.3 -2,-0.4 10,-0.2 0.621 63.1 28.3-117.9 -18.7 22.9 46.8 2.8 65 76 A D E - D 0 73A 56 8,-1.7 8,-1.7 -16,-0.1 7,-1.6 -0.941 56.3-175.3-148.2 122.5 19.1 47.0 2.2 66 77 A L E - D 0 71A 54 -2,-0.3 2,-0.9 5,-0.2 5,-0.2 -0.967 6.9-166.3-119.6 114.8 16.4 48.9 4.0 67 78 A D E > - D 0 70A 77 3,-3.0 3,-1.9 -2,-0.5 2,-0.5 -0.825 66.7 -54.7-107.7 96.2 12.8 48.3 2.8 68 79 A G T 3 S- 0 0 70 -2,-0.9 0, 0.0 1,-0.3 0, 0.0 -0.655 122.1 -24.1 68.0-121.1 10.7 51.0 4.4 69 80 A A T 3 S+ 0 0 68 -2,-0.5 2,-0.5 2,-0.1 -1,-0.3 0.522 117.9 108.2 -93.7 -6.1 11.5 50.6 8.1 70 81 A R E < - D 0 67A 134 -3,-1.9 -3,-3.0 1,-0.1 2,-1.4 -0.591 67.4-141.3 -82.0 119.4 12.5 47.0 7.6 71 82 A I E + D 0 66A 5 -2,-0.5 -56,-0.3 -5,-0.2 -5,-0.2 -0.611 34.1 171.9 -73.5 96.4 16.2 46.1 7.8 72 83 A D E + 0 0 31 -7,-1.6 -57,-1.3 -2,-1.4 2,-0.4 0.863 51.7 20.3 -85.4 -37.6 15.9 43.6 5.0 73 84 A X E -BD 14 65A 52 -8,-1.7 -9,-2.7 -59,-0.2 -8,-1.7 -0.998 58.3-170.7-142.3 139.8 19.5 42.6 4.2 74 85 A L E -BD 13 63A 0 -61,-2.5 -61,-2.6 -2,-0.4 2,-0.5 -0.932 16.5-140.2-125.0 148.4 22.8 42.6 6.1 75 86 A L E -BD 12 62A 16 -13,-2.8 -13,-2.4 -2,-0.3 2,-0.5 -0.957 18.1-164.4-107.7 127.1 26.4 42.0 5.1 76 87 A L E +BD 11 61A 0 -65,-3.1 -65,-2.7 -2,-0.5 2,-0.4 -0.955 11.0 173.9-113.4 124.3 28.6 40.1 7.6 77 88 A Q E - D 0 60A 75 -17,-2.0 -17,-3.3 -2,-0.5 2,-0.3 -0.988 32.0-119.8-127.3 136.7 32.4 40.0 7.4 78 89 A R E - D 0 59A 169 -2,-0.4 2,-0.3 -19,-0.2 -19,-0.2 -0.575 29.2-122.1 -73.5 129.7 34.8 38.5 9.8 79 90 A L 0 0 55 -21,-2.0 -1,-0.1 -2,-0.3 -24,-0.0 -0.621 360.0 360.0 -68.2 131.9 37.3 41.1 11.3 80 91 A N 0 0 208 -2,-0.3 -2,-0.1 0, 0.0 0, 0.0 -0.005 360.0 360.0 63.8 360.0 40.9 40.0 10.5