==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 19-OCT-06 2ITF . COMPND 2 MOLECULE: IRON-REGULATED SURFACE DETERMINANT PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.C.GRIGG,C.L.VERMEIREN,D.E.HEINRICHS,M.E.MURPHY . 486 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 352 72.4 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 . 244 50.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 43 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 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 . 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 . 8 4 0 0 12 8 0 4 0 4 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 8 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 64 A A 0 0 99 0, 0.0 2,-0.3 0, 0.0 33,-0.2 0.000 360.0 360.0 360.0 131.0 23.3 44.0 35.5 2 65 A T E -A 33 0A 66 31,-2.1 31,-3.0 119,-0.1 2,-0.3 -0.926 360.0-174.0-126.9 159.2 26.1 41.8 34.2 3 66 A S E -A 32 0A 50 -2,-0.3 29,-0.2 29,-0.2 27,-0.0 -0.932 15.1-164.2-147.3 164.1 26.2 38.1 33.8 4 67 A Q E -A 31 0A 115 27,-1.8 27,-3.1 -2,-0.3 2,-0.1 -0.978 33.7-106.5-145.2 146.7 28.4 35.1 32.9 5 68 A P E -A 30 0A 89 0, 0.0 2,-0.4 0, 0.0 25,-0.3 -0.447 36.6-163.4 -66.4 150.6 27.5 31.5 31.9 6 69 A I E -A 29 0A 14 23,-2.0 23,-2.6 -2,-0.1 2,-0.3 -1.000 13.0-134.0-138.5 137.4 28.1 28.9 34.5 7 70 A N + 0 0 75 -2,-0.4 107,-2.7 21,-0.2 108,-0.4 -0.639 33.6 162.0 -86.0 147.3 28.3 25.1 34.3 8 71 A F E -F 113 0B 12 105,-0.3 2,-0.3 -2,-0.3 105,-0.2 -0.975 24.4-152.2-156.4 162.2 26.4 23.0 36.8 9 72 A Q E -F 112 0B 75 103,-2.2 103,-2.7 -2,-0.3 2,-0.5 -0.952 15.0-138.2-144.0 127.5 25.2 19.4 37.4 10 73 A V E -F 111 0B 0 -2,-0.3 9,-3.0 101,-0.3 12,-0.4 -0.723 29.2-162.7 -81.0 129.7 22.2 18.3 39.4 11 74 A Q E -FG 110 18B 31 99,-3.1 99,-2.0 -2,-0.5 7,-0.3 -0.803 22.5 -94.7-118.0 152.1 23.2 15.1 41.3 12 75 A K E > -F 109 0B 70 5,-2.9 3,-1.9 -2,-0.3 97,-0.2 -0.319 53.4 -87.4 -64.3 146.6 21.2 12.4 43.1 13 76 A D T 3 S+ 0 0 115 95,-0.7 -1,-0.1 1,-0.3 3,-0.1 -0.309 113.7 4.8 -53.2 129.0 20.5 12.7 46.8 14 77 A G T 3 S+ 0 0 80 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.678 123.3 79.0 69.5 23.0 23.4 11.1 48.8 15 78 A S S < S- 0 0 41 -3,-1.9 -1,-0.2 2,-0.1 -4,-0.1 -0.960 74.0-134.3-153.3 158.5 25.4 10.4 45.5 16 79 A S S S+ 0 0 94 -2,-0.3 2,-0.1 -5,-0.1 3,-0.1 0.391 70.8 117.1 -97.8 2.2 27.6 12.2 43.0 17 80 A E S S- 0 0 124 1,-0.1 -5,-2.9 -5,-0.1 -2,-0.1 -0.452 78.9 -95.8 -67.7 142.8 25.7 10.5 40.1 18 81 A K B -G 11 0B 77 -7,-0.3 -7,-0.3 -2,-0.1 2,-0.2 -0.331 42.0-132.4 -53.2 131.2 23.9 12.8 37.7 19 82 A S >> - 0 0 12 -9,-3.0 3,-1.2 91,-0.1 4,-0.6 -0.592 16.2-120.1 -84.2 150.3 20.2 13.2 38.6 20 83 A H G >4 S+ 0 0 129 1,-0.2 3,-1.2 -2,-0.2 4,-0.5 0.831 115.0 67.4 -49.9 -35.1 17.3 12.9 36.2 21 84 A X G >4 S+ 0 0 16 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.822 86.7 65.1 -59.9 -32.0 16.6 16.5 37.3 22 85 A D G X4 S+ 0 0 14 -3,-1.2 3,-1.1 -12,-0.4 -1,-0.3 0.836 95.4 60.0 -58.5 -33.6 19.8 17.6 35.5 23 86 A D G << S+ 0 0 9 -3,-1.2 445,-0.4 -4,-0.6 -1,-0.3 0.705 100.9 54.7 -66.8 -21.4 18.1 16.6 32.2 24 87 A Y G < S+ 0 0 40 -3,-1.3 21,-3.2 -4,-0.5 2,-0.4 0.200 96.2 72.5-103.1 14.1 15.3 19.1 32.8 25 88 A X B < S-B 44 0A 2 -3,-1.1 19,-0.2 19,-0.3 2,-0.1 -0.970 85.8-112.6-124.8 146.2 17.4 22.2 33.2 26 89 A Q - 0 0 29 17,-2.3 17,-0.3 -2,-0.4 -2,-0.1 -0.471 38.9-104.8 -82.9 148.7 19.2 23.9 30.4 27 90 A H S S+ 0 0 78 389,-0.2 2,-0.1 -2,-0.1 -20,-0.1 -0.976 91.1 27.5-124.6 134.7 23.0 24.0 30.4 28 91 A P S S- 0 0 68 0, 0.0 -21,-0.2 0, 0.0 2,-0.1 0.651 77.2-158.6 -78.2 167.0 24.9 26.2 31.0 29 92 A G E -A 6 0A 7 -23,-2.6 -23,-2.0 -2,-0.1 2,-0.3 -0.126 16.7-116.0 -87.7-160.0 23.1 28.4 33.4 30 93 A K E -AC 5 41A 73 11,-1.8 11,-2.7 -25,-0.3 2,-0.5 -0.985 7.7-145.8-140.9 141.4 23.9 32.0 34.1 31 94 A V E -AC 4 40A 1 -27,-3.1 -27,-1.8 -2,-0.3 2,-0.4 -0.970 23.3-165.8-106.3 133.7 25.2 34.0 37.1 32 95 A I E -AC 3 39A 17 7,-2.7 7,-2.1 -2,-0.5 2,-0.5 -0.958 10.7-164.3-120.5 137.2 23.8 37.5 37.3 33 96 A K E +AC 2 38A 42 -31,-3.0 -31,-2.1 -2,-0.4 2,-0.3 -0.990 20.2 157.3-118.4 126.8 24.9 40.4 39.4 34 97 A Q E > - C 0 37A 89 3,-2.7 3,-1.6 -2,-0.5 -2,-0.0 -0.935 66.8 -16.6-147.8 122.6 22.6 43.4 39.8 35 98 A N T 3 S- 0 0 136 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.871 126.7 -47.9 55.0 46.5 22.6 46.1 42.7 36 99 A N T 3 S+ 0 0 148 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.482 118.6 110.1 72.0 6.4 24.8 44.0 45.2 37 100 A K E < -C 34 0A 125 -3,-1.6 -3,-2.7 47,-0.1 2,-0.3 -0.915 53.0-154.1-116.3 139.7 22.6 40.9 44.6 38 101 A Y E -CD 33 83A 15 45,-0.8 45,-1.8 -2,-0.4 2,-0.4 -0.835 10.7-174.2-109.3 148.2 23.5 37.7 42.8 39 102 A Y E -CD 32 82A 47 -7,-2.1 -7,-2.7 -2,-0.3 2,-0.7 -0.997 24.6-140.2-137.7 142.1 21.2 35.2 41.0 40 103 A F E -CD 31 81A 0 41,-2.8 41,-2.5 -2,-0.4 2,-0.5 -0.932 28.6-158.4 -91.8 115.2 21.6 31.8 39.4 41 104 A Q E +CD 30 80A 29 -11,-2.7 -11,-1.8 -2,-0.7 2,-0.3 -0.874 20.0 165.5-100.0 128.6 19.4 32.1 36.4 42 105 A T E - D 0 79A 2 37,-2.3 37,-2.7 -2,-0.5 2,-0.5 -0.964 32.4-129.8-143.5 152.4 18.3 28.8 34.9 43 106 A V E - D 0 78A 15 -2,-0.3 -17,-2.3 -17,-0.3 2,-0.6 -0.938 17.7-146.6-109.8 122.5 15.7 27.5 32.5 44 107 A L E -BD 25 77A 0 33,-2.9 33,-1.5 -2,-0.5 3,-0.5 -0.797 14.6-142.8 -83.7 123.5 13.4 24.6 33.5 45 108 A N E S+ D 0 76A 14 -21,-3.2 31,-0.2 -2,-0.6 4,-0.1 -0.611 83.4 13.8 -78.9 149.0 12.5 22.3 30.6 46 109 A N S > S- 0 0 12 29,-0.8 3,-2.1 28,-0.4 4,-0.4 0.952 78.5-176.4 48.1 56.4 9.0 20.8 30.5 47 110 A A G > S+ 0 0 2 28,-2.0 3,-1.5 -3,-0.5 29,-0.1 0.750 71.4 69.9 -58.4 -30.7 8.0 23.4 33.2 48 111 A S G 3 S+ 0 0 60 1,-0.3 -1,-0.3 27,-0.2 49,-0.1 0.753 92.7 59.4 -61.3 -25.0 4.5 21.9 33.4 49 112 A F G < S+ 0 0 7 -3,-2.1 48,-2.4 1,-0.1 2,-1.3 0.705 86.9 84.3 -71.1 -23.0 6.0 18.8 35.1 50 113 A W E < +H 96 0B 11 -3,-1.5 46,-0.2 -4,-0.4 -1,-0.1 -0.667 48.9 167.1 -91.5 91.0 7.5 20.9 37.9 51 114 A K E S+ 0 0 126 44,-1.9 2,-0.3 -2,-1.3 -1,-0.2 0.806 71.1 4.6 -72.4 -32.0 4.6 21.3 40.4 52 115 A E E +H 95 0B 68 43,-1.3 43,-2.2 2,-0.0 2,-0.3 -0.981 62.8 176.6-150.6 140.8 6.9 22.6 43.2 53 116 A Y E +H 94 0B 31 -2,-0.3 2,-0.4 41,-0.2 41,-0.2 -0.962 2.1 175.6-146.0 134.3 10.5 23.5 43.5 54 117 A K E -H 93 0B 72 39,-2.2 39,-2.5 -2,-0.3 2,-0.3 -0.995 13.7-152.4-134.7 146.2 12.4 25.0 46.4 55 118 A F E -HI 92 63B 0 8,-0.6 8,-3.0 -2,-0.4 2,-0.3 -0.898 10.7-172.9-121.6 146.8 16.1 25.7 46.7 56 119 A Y E -HI 91 62B 30 35,-2.7 35,-2.4 -2,-0.3 6,-0.2 -0.964 18.4-128.7-137.8 146.7 18.3 25.8 49.8 57 120 A N > - 0 0 7 4,-2.2 3,-2.3 -2,-0.3 33,-0.1 -0.325 47.0 -86.2 -82.5 178.6 21.9 26.8 50.5 58 121 A A T 3 S+ 0 0 83 31,-0.4 32,-0.1 1,-0.3 -1,-0.1 0.677 131.1 57.4 -58.7 -20.5 24.4 24.6 52.4 59 122 A N T 3 S- 0 0 131 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.243 118.2-114.0 -92.8 13.3 23.0 26.1 55.7 60 123 A N < + 0 0 99 -3,-2.3 2,-0.5 1,-0.2 -2,-0.1 0.745 67.2 147.4 51.4 33.3 19.5 24.8 54.7 61 124 A Q - 0 0 114 1,-0.0 -4,-2.2 -4,-0.0 -1,-0.2 -0.835 54.2-114.2 -89.6 129.5 18.2 28.4 54.3 62 125 A E E -I 56 0B 110 -2,-0.5 2,-0.4 -6,-0.2 -6,-0.3 -0.431 27.2-139.6 -65.7 135.4 15.6 28.6 51.6 63 126 A L E -I 55 0B 13 -8,-3.0 -8,-0.6 -2,-0.1 2,-0.2 -0.817 21.0-111.9 -99.4 136.9 16.7 30.7 48.7 64 127 A A - 0 0 72 -2,-0.4 18,-2.7 -10,-0.1 2,-0.4 -0.458 33.8-166.3 -71.2 133.4 14.2 33.1 47.1 65 128 A T E -E 81 0A 44 16,-0.2 2,-0.3 -2,-0.2 16,-0.2 -0.962 5.0-173.2-122.9 144.1 13.2 32.2 43.5 66 129 A T E -E 80 0A 75 14,-1.8 14,-2.1 -2,-0.4 2,-0.6 -0.945 28.7-113.5-133.5 150.4 11.4 34.3 41.1 67 130 A V E +E 79 0A 83 -2,-0.3 12,-0.2 12,-0.2 3,-0.1 -0.788 26.5 178.9 -85.1 121.7 9.9 33.7 37.6 68 131 A V E S- 0 0 62 10,-2.9 2,-0.3 -2,-0.6 11,-0.2 0.833 74.2 -12.5 -85.3 -45.0 11.7 35.7 35.0 69 132 A N E -E 78 0A 50 9,-1.5 9,-2.3 371,-0.0 2,-0.5 -0.975 53.7-153.2-156.1 148.2 9.5 34.3 32.2 70 133 A D E -E 77 0A 63 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.965 13.5-169.3-125.1 111.1 6.9 31.5 31.8 71 134 A N E >> -E 76 0A 15 5,-2.6 5,-2.0 -2,-0.5 4,-1.2 -0.823 5.8-178.8-111.2 95.3 6.7 30.2 28.2 72 135 A K T 45S+ 0 0 177 -2,-0.9 -1,-0.2 1,-0.2 -24,-0.1 0.839 78.4 51.0 -70.2 -35.8 3.7 28.0 27.9 73 136 A K T 45S+ 0 0 168 1,-0.2 -1,-0.2 368,-0.2 369,-0.1 0.903 119.0 36.3 -67.7 -46.6 4.1 27.0 24.3 74 137 A A T 45S- 0 0 30 367,-0.4 -28,-0.4 366,-0.2 -1,-0.2 0.640 106.9-133.2 -76.7 -14.2 7.7 26.0 24.6 75 138 A D T <5 + 0 0 22 -4,-1.2 -28,-2.0 1,-0.2 -29,-0.8 0.933 62.4 125.7 55.1 51.7 6.8 24.7 28.1 76 139 A T E < -DE 45 71A 5 -5,-2.0 -5,-2.6 -30,-0.2 2,-0.3 -0.888 43.1-160.5-128.3 164.2 9.8 26.3 29.7 77 140 A R E -DE 44 70A 51 -33,-1.5 -33,-2.9 -2,-0.3 2,-0.5 -0.956 10.2-146.4-147.8 126.9 10.3 28.7 32.6 78 141 A T E -DE 43 69A 5 -9,-2.3 -10,-2.9 -2,-0.3 -9,-1.5 -0.825 26.7-178.7 -90.0 129.6 13.2 30.9 33.4 79 142 A I E -DE 42 67A 0 -37,-2.7 -37,-2.3 -2,-0.5 2,-0.4 -0.933 23.2-141.3-126.1 152.9 13.8 31.4 37.1 80 143 A N E -DE 41 66A 26 -14,-2.1 -14,-1.8 -2,-0.3 2,-0.5 -0.961 13.1-164.0-107.5 131.2 16.3 33.3 39.3 81 144 A V E -DE 40 65A 0 -41,-2.5 -41,-2.8 -2,-0.4 -16,-0.2 -0.973 27.2-119.3-112.5 122.4 17.5 31.6 42.5 82 145 A A E +D 39 0A 30 -18,-2.7 2,-0.2 -2,-0.5 -43,-0.2 -0.424 48.6 156.4 -61.9 130.3 19.1 34.0 45.0 83 146 A V E -D 38 0A 9 -45,-1.8 -45,-0.8 -2,-0.1 -19,-0.0 -0.804 31.1-133.8-139.2-177.8 22.8 33.1 45.5 84 147 A E > - 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