==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNE SYSTEM 12-DEC-12 4IDJ . COMPND 2 MOLECULE: ALPHA-HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR P.STROP . 714 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 458 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 281 39.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 84 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 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 0 RESIDUES PER ALPHA HELIX . 3 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 PARALLEL BRIDGES PER LADDER . 8 6 8 5 8 6 5 1 3 1 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 2 4 1 2 3 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 I 0 0 228 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -16.4 -19.2 6.5 70.3 2 8 A K - 0 0 188 2,-0.0 15,-0.1 0, 0.0 0, 0.0 0.765 360.0-138.4-106.6 -37.6 -17.8 7.5 73.7 3 9 A T - 0 0 31 15,-0.1 14,-0.2 272,-0.1 2,-0.1 0.961 28.2-126.6 63.0 90.1 -20.7 7.2 76.2 4 10 A G E -A 16 0A 36 12,-1.0 12,-4.1 11,-0.1 2,-0.4 -0.307 25.9-155.5 -75.8 151.3 -20.3 10.4 78.3 5 11 A T E +A 15 0A 88 10,-0.3 2,-0.3 -2,-0.1 10,-0.2 -0.940 23.3 166.8-133.6 139.3 -20.1 10.4 82.1 6 12 A T E -A 14 0A 92 8,-1.4 8,-1.2 -2,-0.4 2,-0.3 -0.774 23.5-150.5-126.2 179.9 -20.7 12.5 85.2 7 13 A D - 0 0 87 6,-0.3 2,-0.2 -2,-0.3 6,-0.2 -0.960 11.8-150.9-158.9 143.2 -20.8 11.3 88.8 8 14 A I S S- 0 0 93 -2,-0.3 5,-0.1 1,-0.1 4,-0.1 -0.757 71.1 -44.7-154.1 94.7 -22.5 12.1 92.1 9 15 A G S S- 0 0 34 -2,-0.2 4,-0.1 2,-0.2 -1,-0.1 0.182 76.8 -61.7-162.5 112.5 -20.6 11.2 94.1 10 16 A S S S+ 0 0 117 2,-0.5 3,-0.1 1,-0.1 30,-0.0 0.388 126.2 64.2 64.2 -2.2 -18.4 8.3 95.1 11 17 A N S S+ 0 0 48 1,-0.3 29,-2.4 29,-0.1 -2,-0.2 0.745 111.4 10.7 -98.4 -60.5 -21.7 6.4 95.2 12 18 A T - 0 0 2 27,-0.2 -2,-0.5 28,-0.1 -1,-0.3 -0.510 52.9-152.4-119.5 174.1 -22.8 6.6 91.6 13 19 A T - 0 0 45 -6,-0.2 2,-1.2 -2,-0.2 -6,-0.3 -0.830 18.6-141.5-153.8 114.2 -21.5 7.5 88.1 14 20 A V E -A 6 0A 31 -8,-1.2 -8,-1.4 -2,-0.3 2,-0.8 -0.620 12.3-168.2 -88.7 90.9 -24.0 8.7 85.4 15 21 A K E -AB 5 36A 67 -2,-1.2 21,-2.8 21,-0.8 2,-0.3 -0.684 22.6-176.2 -76.1 107.5 -23.0 7.2 82.0 16 22 A T E +AB 4 35A 50 -12,-4.1 -12,-1.0 -2,-0.8 2,-0.3 -0.871 13.5 152.8-120.0 141.5 -25.2 9.3 79.7 17 23 A G E - B 0 34A 19 17,-2.2 17,-2.7 -2,-0.3 2,-0.3 -0.937 28.1-130.0-154.9 174.3 -25.9 9.3 75.9 18 24 A D E - B 0 33A 72 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.995 8.7-167.3-140.5 142.1 -28.4 10.1 73.2 19 25 A L E - B 0 32A 21 13,-2.4 13,-1.8 -2,-0.3 2,-0.3 -0.912 14.1-178.0-137.6 100.0 -29.8 8.2 70.2 20 26 A V E + B 0 31A 67 -2,-0.4 2,-0.3 11,-0.2 11,-0.2 -0.709 7.8 177.3-100.5 149.6 -31.7 10.0 67.5 21 27 A T E - B 0 30A 32 9,-2.5 9,-2.2 -2,-0.3 2,-0.8 -0.927 19.6-146.5-148.8 133.5 -33.5 8.7 64.3 22 28 A Y E - B 0 29A 159 -2,-0.3 2,-1.8 7,-0.2 7,-0.2 -0.802 7.3-162.7-103.5 95.0 -35.5 10.7 61.8 23 29 A D E >>> + B 0 28A 46 5,-1.4 5,-1.7 -2,-0.8 3,-1.2 -0.555 15.0 174.6 -77.0 84.1 -38.4 8.6 60.4 24 30 A K T 345S+ 0 0 87 -2,-1.8 3,-0.4 1,-0.3 -1,-0.2 0.800 73.2 60.2 -62.8 -30.9 -39.1 10.7 57.3 25 31 A E T 345S+ 0 0 74 1,-0.2 -1,-0.3 -3,-0.2 284,-0.1 0.676 115.1 33.5 -75.5 -17.6 -41.6 8.3 55.9 26 32 A N T <45S- 0 0 27 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.320 110.7-115.7-113.8 4.0 -43.8 8.6 59.1 27 33 A G T <5S+ 0 0 15 -4,-0.6 29,-2.3 -3,-0.4 2,-0.3 0.977 71.4 129.3 57.8 60.4 -43.1 12.3 59.8 28 34 A M E < -BC 23 55A 2 -5,-1.7 -5,-1.4 27,-0.2 2,-0.6 -0.994 47.9-160.0-146.7 136.0 -41.4 11.6 63.1 29 35 A L E -BC 22 54A 56 25,-2.8 25,-1.7 -2,-0.3 2,-0.5 -0.919 19.8-159.4-113.9 99.2 -38.1 12.6 64.8 30 36 A K E -BC 21 53A 2 -9,-2.2 -9,-2.5 -2,-0.6 2,-0.5 -0.705 9.2-174.8 -78.3 124.1 -37.5 10.0 67.5 31 37 A K E -BC 20 52A 64 21,-1.4 21,-1.4 -2,-0.5 2,-0.5 -0.983 3.2-176.9-117.1 116.9 -35.0 11.4 70.2 32 38 A V E -BC 19 51A 0 -13,-1.8 -13,-2.4 -2,-0.5 2,-0.3 -0.926 0.9-174.5-120.7 107.3 -34.1 8.8 72.8 33 39 A F E -BC 18 50A 51 17,-3.0 17,-2.9 -2,-0.5 2,-0.3 -0.748 5.5-167.2 -99.6 147.3 -31.8 9.8 75.6 34 40 A Y E -BC 17 49A 14 -17,-2.7 -17,-2.2 -2,-0.3 2,-0.4 -0.967 12.0-167.5-137.2 151.8 -30.5 7.4 78.2 35 41 A S E -BC 16 48A 33 13,-1.1 13,-2.5 -2,-0.3 2,-0.4 -0.977 10.5-152.6-140.3 120.9 -28.7 7.6 81.6 36 42 A F E -BC 15 47A 1 -21,-2.8 -21,-0.8 -2,-0.4 2,-0.4 -0.782 10.8-154.5 -91.6 138.0 -27.1 4.7 83.4 37 43 A I E - C 0 46A 16 9,-3.1 9,-1.5 -2,-0.4 -23,-0.1 -0.961 11.8-175.4-117.3 133.3 -26.9 4.8 87.2 38 44 A D + 0 0 15 -2,-0.4 2,-1.1 7,-0.2 7,-0.1 -0.428 9.8 169.8-126.7 54.1 -24.1 3.0 89.1 39 45 A D - 0 0 7 5,-0.3 3,-0.4 1,-0.2 -27,-0.2 -0.569 18.4-162.4 -72.1 100.6 -24.9 3.4 92.9 40 46 A K S S+ 0 0 133 -29,-2.4 -1,-0.2 -2,-1.1 -28,-0.1 0.782 86.0 60.8 -56.3 -31.4 -22.4 0.9 94.4 41 47 A N S S+ 0 0 131 -30,-0.1 -1,-0.2 -3,-0.1 2,-0.1 0.957 98.3 63.9 -60.4 -53.2 -24.3 0.9 97.7 42 48 A H S S- 0 0 55 -3,-0.4 74,-0.1 1,-0.1 73,-0.0 -0.385 84.7-131.9 -72.4 152.6 -27.5 -0.4 96.0 43 49 A N S S+ 0 0 93 -2,-0.1 177,-1.3 2,-0.0 178,-0.4 0.640 79.5 63.5 -82.0 -17.7 -27.4 -3.9 94.5 44 50 A K E S- D 0 219A 73 175,-0.2 2,-0.4 176,-0.1 -5,-0.3 -0.717 74.6-123.3-112.3 158.9 -29.0 -3.0 91.1 45 51 A K E - D 0 218A 15 173,-3.3 173,-2.1 -2,-0.2 2,-0.4 -0.839 25.6-147.4 -96.7 137.0 -28.1 -0.9 88.0 46 52 A L E -CD 37 217A 3 -9,-1.5 -9,-3.1 -2,-0.4 2,-0.5 -0.889 11.3-170.1-108.0 133.1 -30.7 1.7 86.9 47 53 A L E -CD 36 216A 0 169,-3.4 169,-3.7 -2,-0.4 2,-0.7 -0.989 5.4-162.8-120.6 122.6 -31.3 2.9 83.3 48 54 A V E -CD 35 215A 17 -13,-2.5 -13,-1.1 -2,-0.5 2,-0.7 -0.914 5.5-162.5-109.0 108.3 -33.5 5.9 82.8 49 55 A I E -CD 34 214A 0 165,-2.3 165,-2.4 -2,-0.7 2,-0.6 -0.822 1.0-163.9 -95.1 109.7 -34.8 6.1 79.2 50 56 A R E -CD 33 213A 47 -17,-2.9 -17,-3.0 -2,-0.7 2,-1.0 -0.857 4.3-158.6 -96.9 118.5 -36.0 9.6 78.3 51 57 A T E +CD 32 212A 0 161,-2.4 161,-1.0 -2,-0.6 -19,-0.2 -0.734 29.3 152.9-103.6 84.0 -38.1 9.4 75.1 52 58 A K E +C 31 0A 62 -21,-1.4 -21,-1.4 -2,-1.0 159,-0.1 0.018 16.0 93.6 -91.5-159.7 -38.2 12.9 73.6 53 59 A G E -C 30 0A 3 -23,-0.2 2,-0.4 156,-0.2 -23,-0.2 -0.437 66.2 -76.3 102.5-176.1 -38.6 14.1 70.0 54 60 A T E -C 29 0A 55 -25,-1.7 -25,-2.8 155,-0.2 2,-0.5 -0.985 19.3-160.1-136.0 128.3 -41.5 15.2 67.8 55 61 A I E -CE 28 208A 0 153,-2.5 153,-1.2 -2,-0.4 -27,-0.2 -0.926 29.4-130.1 -99.0 123.7 -44.3 13.4 66.0 56 62 A A - 0 0 29 -29,-2.3 151,-0.3 -2,-0.5 150,-0.2 -0.516 9.2-137.7 -72.4 141.2 -45.8 15.6 63.3 57 63 A G - 0 0 0 148,-1.2 148,-0.2 145,-0.2 149,-0.1 0.855 18.1-156.7 -71.4 -39.4 -49.6 15.9 63.4 58 64 A Q + 0 0 48 147,-0.8 2,-0.4 1,-0.2 147,-0.2 0.909 17.5 177.7 58.3 48.2 -50.3 15.6 59.7 59 65 A Y + 0 0 7 145,-0.8 2,-0.3 146,-0.2 15,-0.3 -0.693 14.8 167.4 -69.1 125.8 -53.7 17.3 59.6 60 66 A R E -G 73 0B 7 13,-3.4 13,-3.4 -2,-0.4 2,-0.7 -0.902 45.3-143.2-155.6 125.2 -54.7 17.4 55.9 61 67 A V E -G 72 0B 0 323,-3.1 11,-0.3 -2,-0.3 3,-0.1 -0.811 36.4-178.0 -77.2 117.1 -57.7 18.0 53.7 62 68 A Y E + 0 0 17 9,-1.9 2,-0.3 -2,-0.7 -1,-0.1 0.601 42.5 6.4-110.0 -20.8 -57.0 15.3 51.3 63 69 A S E -G 71 0B 10 8,-0.7 8,-0.9 323,-0.1 2,-0.4 -0.987 51.4-134.8-156.7 169.3 -59.5 15.2 48.4 64 70 A E E -G 70 0B 7 -2,-0.3 2,-0.9 6,-0.2 274,-0.3 -0.966 6.4-169.9-133.2 114.2 -62.4 16.8 46.9 65 71 A E S S- 0 0 121 4,-1.1 3,-0.5 -2,-0.4 4,-0.2 -0.536 73.2 -60.2 -95.5 63.8 -65.5 14.8 45.8 66 72 A G S > S- 0 0 24 -2,-0.9 3,-0.7 272,-0.3 -1,-0.3 -0.274 82.6 -58.3 78.2-176.6 -67.0 17.8 43.9 67 73 A A T 3 S+ 0 0 38 1,-0.2 123,-0.4 -3,-0.1 121,-0.2 0.087 132.7 56.0 -91.6 22.5 -68.0 21.0 45.7 68 74 A N T 3 S+ 0 0 79 -3,-0.5 176,-1.8 1,-0.3 2,-0.3 0.444 105.1 45.2-128.2 -7.5 -70.3 19.2 48.2 69 75 A K E < + H 0 243B 113 -3,-0.7 -4,-1.1 -4,-0.2 122,-0.3 -0.987 57.3 159.6-132.3 146.9 -68.1 16.6 49.8 70 76 A S E -GH 64 242B 4 172,-1.6 172,-1.8 -2,-0.3 2,-0.4 -0.909 25.0-137.6-162.4 141.4 -64.5 16.8 51.1 71 77 A G E -GH 63 241B 2 -8,-0.9 -9,-1.9 -2,-0.3 -8,-0.7 -0.832 9.1-162.6-108.6 139.5 -62.4 14.8 53.6 72 78 A L E -GH 61 240B 0 168,-1.8 168,-3.0 -2,-0.4 2,-0.5 -0.955 6.1-155.1-116.2 134.1 -60.1 15.9 56.3 73 79 A A E +GH 60 239B 0 -13,-3.4 -13,-3.4 -2,-0.4 166,-0.2 -0.950 24.3 170.9-106.4 127.3 -57.4 13.7 57.9 74 80 A W E - H 0 238B 0 164,-1.7 164,-3.8 -2,-0.5 2,-0.7 -0.989 38.3-104.5-141.4 147.1 -56.5 14.7 61.5 75 81 A P E + H 0 237B 0 0, 0.0 162,-0.3 0, 0.0 3,-0.1 -0.595 36.0 167.1 -74.4 111.4 -54.4 13.3 64.4 76 82 A S + 0 0 2 160,-1.3 79,-1.6 -2,-0.7 2,-0.3 0.280 66.1 21.2-104.6 6.2 -56.7 12.0 67.1 77 83 A A E -L 154 0C 5 159,-1.3 159,-0.3 77,-0.2 2,-0.3 -0.979 50.9-169.4-164.3 154.3 -53.9 10.2 69.0 78 84 A F E -L 153 0C 1 75,-0.7 75,-2.2 -2,-0.3 2,-0.3 -0.959 16.5-177.1-141.4 145.1 -50.2 9.9 69.7 79 85 A K E -LM 152 234C 34 155,-1.9 155,-1.4 -2,-0.3 2,-0.3 -0.937 17.4-171.0-133.2 159.1 -48.4 7.1 71.5 80 86 A V E -LM 151 233C 1 71,-1.5 71,-1.8 -2,-0.3 2,-0.4 -0.941 20.1-176.6-141.3 134.2 -44.9 6.2 72.7 81 87 A Q E -LM 150 232C 46 151,-1.6 151,-2.5 -2,-0.3 2,-0.3 -0.996 16.4-163.4-140.4 132.4 -44.4 2.7 74.1 82 88 A L E +LM 149 231C 2 67,-2.2 67,-1.8 -2,-0.4 2,-0.3 -0.846 18.5 172.4-107.7 149.8 -41.5 0.8 75.6 83 89 A Q E -LM 148 230C 68 147,-0.9 147,-2.0 -2,-0.3 65,-0.2 -0.834 19.5-153.2-165.9 117.8 -41.6 -3.0 75.9 84 90 A L - 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