==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 06-MAR-11 3QZO . COMPND 2 MOLECULE: IRON-REGULATED SURFACE DETERMINANT PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR J.C.GRIGG,C.X.MAO,M.E.P.MURPHY . 489 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26665.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 359 73.4 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 . 242 49.5 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 . 1 0.2 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 . 48 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 2 10 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 0 103 0, 0.0 2,-0.4 0, 0.0 33,-0.2 0.000 360.0 360.0 360.0 141.4 23.7 34.4 37.6 2 65 A T E +A 33 0A 54 31,-2.2 31,-3.3 119,-0.1 2,-0.3 -0.986 360.0 173.0-124.1 134.2 26.7 32.2 37.1 3 66 A S E +A 32 0A 63 -2,-0.4 29,-0.2 29,-0.2 27,-0.0 -0.985 10.3 174.4-141.1 151.1 26.5 28.7 35.7 4 67 A Q E -A 31 0A 76 27,-2.1 27,-2.7 -2,-0.3 -2,-0.0 -0.979 36.6-100.5-151.5 147.7 28.7 25.9 34.6 5 68 A P E -A 30 0A 94 0, 0.0 2,-0.4 0, 0.0 25,-0.3 -0.332 35.5-165.8 -65.5 146.4 28.2 22.3 33.4 6 69 A I E -A 29 0A 10 23,-2.0 23,-3.1 111,-0.0 2,-0.3 -0.997 14.3-135.3-136.7 133.7 28.8 19.5 35.9 7 70 A N + 0 0 78 -2,-0.4 107,-2.7 21,-0.2 108,-0.4 -0.623 33.0 165.1 -80.5 144.2 29.2 15.7 35.3 8 71 A F E -F 113 0B 12 105,-0.3 2,-0.3 -2,-0.3 105,-0.2 -0.970 22.8-156.1-152.9 162.1 27.4 13.3 37.6 9 72 A Q E -F 112 0B 72 103,-2.4 103,-2.6 -2,-0.3 2,-0.5 -0.943 17.0-136.7-147.3 123.8 26.3 9.7 37.9 10 73 A V E -F 111 0B 0 -2,-0.3 9,-2.9 101,-0.3 12,-0.3 -0.691 31.7-162.7 -77.7 127.0 23.5 8.2 39.9 11 74 A Q E -FG 110 18B 29 99,-3.1 99,-2.3 -2,-0.5 7,-0.2 -0.822 21.4 -95.8-117.1 152.6 24.8 5.0 41.5 12 75 A K E > -F 109 0B 79 5,-2.5 3,-1.9 -2,-0.3 2,-0.2 -0.253 50.8 -89.6 -62.5 148.2 23.1 2.0 43.1 13 76 A D T 3 S+ 0 0 122 95,-0.7 -1,-0.1 1,-0.3 3,-0.1 -0.461 115.3 8.5 -56.8 121.3 22.5 1.9 46.8 14 77 A G T 3 S+ 0 0 78 -2,-0.2 2,-0.3 1,-0.2 -1,-0.3 0.504 121.6 75.1 86.0 6.5 25.7 0.2 48.3 15 78 A S S < S- 0 0 45 -3,-1.9 -1,-0.2 2,-0.2 95,-0.2 -0.969 72.2-135.5-146.5 156.4 27.7 0.2 45.1 16 79 A S S S+ 0 0 94 -2,-0.3 2,-0.1 -5,-0.1 3,-0.1 0.346 72.7 119.3 -88.0 3.8 29.6 2.4 42.7 17 80 A E S S- 0 0 119 1,-0.1 -5,-2.5 -5,-0.1 -2,-0.2 -0.424 79.9 -93.0 -68.9 141.3 27.8 0.7 39.8 18 81 A K B -G 11 0B 85 -7,-0.2 -7,-0.3 -2,-0.1 2,-0.2 -0.319 44.1-134.4 -55.0 129.7 25.7 2.9 37.6 19 82 A S > - 0 0 10 -9,-2.9 3,-0.9 91,-0.1 4,-0.5 -0.532 14.7-120.5 -84.1 154.8 22.1 2.9 38.8 20 83 A H G > S+ 0 0 96 1,-0.2 3,-1.4 -2,-0.2 4,-0.3 0.841 113.0 65.8 -59.3 -33.7 19.0 2.5 36.5 21 84 A M G > S+ 0 0 19 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.822 89.2 65.6 -57.6 -32.5 17.9 6.0 37.7 22 85 A D G X S+ 0 0 14 -3,-0.9 3,-1.2 -12,-0.3 -1,-0.3 0.804 92.4 63.2 -58.3 -29.4 21.0 7.5 35.9 23 86 A D G < S+ 0 0 8 -3,-1.4 448,-0.5 -4,-0.5 -1,-0.3 0.593 100.0 54.0 -73.7 -12.5 19.4 6.4 32.7 24 87 A Y G < S+ 0 0 28 -3,-1.8 21,-2.8 -4,-0.3 2,-0.4 0.125 97.8 71.6-110.5 20.2 16.4 8.7 33.3 25 88 A M B < S-B 44 0A 2 -3,-1.2 19,-0.2 19,-0.2 2,-0.1 -0.990 82.3-115.1-134.2 141.4 18.4 11.9 33.8 26 89 A Q - 0 0 55 17,-2.1 17,-0.3 -2,-0.4 -2,-0.1 -0.433 37.6-106.9 -75.6 148.2 20.2 13.9 31.2 27 90 A H S S+ 0 0 77 -2,-0.1 2,-0.1 15,-0.1 -20,-0.1 -0.967 87.3 32.4-127.1 143.6 24.0 14.4 31.2 28 91 A P S S- 0 0 77 0, 0.0 -21,-0.2 0, 0.0 2,-0.1 0.678 76.5-157.1 -72.2 173.7 25.8 16.6 31.9 29 92 A G E -A 6 0A 9 -23,-3.1 -23,-2.0 -2,-0.1 2,-0.3 -0.259 11.8-120.2 -95.8-164.3 24.0 18.6 34.6 30 93 A K E -AC 5 41A 80 11,-1.9 11,-3.3 -25,-0.3 2,-0.5 -0.989 6.7-150.9-141.5 140.8 24.5 22.2 35.6 31 94 A V E -AC 4 40A 0 -27,-2.7 -27,-2.1 -2,-0.3 2,-0.4 -0.988 22.0-170.9-110.9 130.9 25.5 24.1 38.7 32 95 A I E -AC 3 39A 22 7,-2.7 7,-2.1 -2,-0.5 2,-0.5 -0.980 12.2-159.9-123.4 132.1 24.0 27.6 39.0 33 96 A K E +AC 2 38A 36 -31,-3.3 -31,-2.2 -2,-0.4 2,-0.3 -0.961 25.4 154.6-110.1 125.0 24.8 30.4 41.5 34 97 A Q E > - C 0 37A 98 3,-2.5 3,-2.2 -2,-0.5 -2,-0.1 -0.945 58.4 -11.4-154.1 128.0 22.1 33.1 42.0 35 98 A N T 3 S- 0 0 144 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.592 131.5 -46.1 31.1 61.4 21.2 35.6 44.8 36 99 A N T 3 S+ 0 0 141 1,-0.1 -1,-0.3 0, 0.0 2,-0.3 -0.090 118.0 102.4-122.6 65.9 23.1 33.9 47.0 37 100 A K E < -C 34 0A 120 -3,-2.2 -3,-2.5 47,-0.0 2,-0.4 -0.827 53.0-139.9-122.3 154.3 22.2 30.3 46.3 38 101 A Y E -CD 33 83A 24 45,-0.6 45,-1.5 -2,-0.3 2,-0.4 -0.908 20.3-172.0-109.6 147.1 23.6 27.3 44.5 39 102 A Y E -CD 32 82A 60 -7,-2.1 -7,-2.7 -2,-0.4 2,-0.7 -0.999 23.6-144.8-136.3 138.4 21.5 24.9 42.5 40 103 A F E -CD 31 81A 0 41,-2.6 41,-2.1 -2,-0.4 2,-0.5 -0.933 28.9-159.0 -91.4 115.6 22.2 21.6 40.8 41 104 A Q E +CD 30 80A 35 -11,-3.3 -11,-1.9 -2,-0.7 2,-0.3 -0.888 20.3 162.2-105.1 130.0 20.0 21.8 37.7 42 105 A T E - D 0 79A 4 37,-2.2 37,-2.9 -2,-0.5 2,-0.5 -0.941 33.3-125.4-143.1 159.1 19.1 18.6 36.0 43 106 A V E - D 0 78A 26 -17,-0.3 -17,-2.1 -2,-0.3 2,-0.6 -0.947 16.4-146.9-115.3 125.8 16.6 17.2 33.6 44 107 A L E > -BD 25 77A 1 33,-3.3 33,-1.6 -2,-0.5 3,-0.6 -0.804 14.0-144.6 -89.0 120.7 14.4 14.2 34.4 45 108 A N E 3 S+ D 0 76A 16 -21,-2.8 31,-0.2 -2,-0.6 30,-0.1 -0.631 84.8 12.7 -79.5 144.7 13.5 12.0 31.4 46 109 A N T > S+ 0 0 12 29,-1.0 3,-2.7 28,-0.4 4,-0.5 0.928 78.5 180.0 52.0 49.9 10.1 10.5 31.3 47 110 A A G X S+ 0 0 12 28,-1.8 3,-1.2 -3,-0.6 29,-0.1 0.778 70.2 72.2 -54.7 -31.2 9.1 12.8 34.2 48 111 A S G 3 S+ 0 0 74 1,-0.3 -1,-0.3 27,-0.1 49,-0.1 0.753 94.6 55.6 -55.5 -26.1 5.5 11.4 34.2 49 112 A F G < S+ 0 0 8 -3,-2.7 48,-2.4 1,-0.1 2,-1.5 0.754 86.3 84.9 -75.8 -29.5 7.1 8.2 35.8 50 113 A W E < +H 96 0B 16 -3,-1.2 46,-0.2 -4,-0.5 3,-0.1 -0.608 50.5 168.5 -78.7 87.2 8.8 10.1 38.7 51 114 A K E S+ 0 0 145 44,-1.7 2,-0.3 -2,-1.5 -1,-0.2 0.868 70.4 4.3 -72.3 -34.8 5.8 10.2 41.1 52 115 A E E +H 95 0B 84 43,-1.5 43,-2.8 -3,-0.2 2,-0.3 -0.990 63.3 179.9-148.5 141.2 8.0 11.4 44.0 53 116 A Y E +H 94 0B 29 -2,-0.3 2,-0.4 41,-0.2 41,-0.2 -0.973 2.9 178.0-141.5 130.3 11.7 12.5 44.3 54 117 A K E -H 93 0B 68 39,-2.1 39,-2.6 -2,-0.3 2,-0.3 -0.991 10.4-157.9-130.4 143.5 13.6 13.7 47.4 55 118 A F E -HI 92 63B 0 8,-0.6 8,-2.8 -2,-0.4 2,-0.3 -0.902 7.9-173.0-121.2 146.7 17.2 14.6 47.7 56 119 A Y E -HI 91 62B 34 35,-2.8 35,-2.4 -2,-0.3 6,-0.2 -0.982 23.2-120.4-136.8 146.0 19.5 14.8 50.8 57 120 A N > - 0 0 3 4,-2.2 3,-2.0 -2,-0.3 33,-0.1 -0.258 44.9 -94.1 -72.1 172.3 23.0 16.0 51.5 58 121 A A T 3 S+ 0 0 78 31,-0.4 -1,-0.1 1,-0.3 32,-0.1 0.730 128.4 59.8 -59.6 -23.2 25.6 13.5 52.9 59 122 A N T 3 S- 0 0 138 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.134 120.0-112.5 -92.7 14.9 24.6 14.6 56.4 60 123 A N < + 0 0 108 -3,-2.0 2,-0.4 1,-0.2 -2,-0.1 0.589 69.4 136.4 68.8 20.2 21.1 13.5 55.7 61 124 A Q - 0 0 113 1,-0.0 -4,-2.2 0, 0.0 -1,-0.2 -0.824 59.3-106.4 -97.1 140.9 19.2 16.8 55.6 62 125 A E E -I 56 0B 104 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.3 -0.362 27.5-140.8 -68.3 136.8 16.6 17.3 52.8 63 126 A L E -I 55 0B 11 -8,-2.8 -8,-0.6 -2,-0.1 2,-0.2 -0.847 21.8-114.7 -98.8 132.1 17.5 19.6 50.0 64 127 A A - 0 0 69 -2,-0.4 18,-2.9 -10,-0.1 2,-0.4 -0.445 31.8-162.1 -63.8 131.5 14.8 21.9 48.6 65 128 A T E -E 81 0A 45 16,-0.2 2,-0.3 -2,-0.2 16,-0.2 -0.932 6.1-170.5-115.1 144.4 13.9 21.1 44.9 66 129 A T E -E 80 0A 81 14,-2.3 14,-2.9 -2,-0.4 2,-0.6 -0.976 24.7-120.4-131.0 151.5 12.0 23.4 42.5 67 130 A V E +E 79 0A 74 -2,-0.3 12,-0.2 12,-0.2 3,-0.1 -0.774 26.0 176.6 -90.4 113.7 10.5 22.9 39.0 68 131 A V E S- 0 0 62 10,-2.5 2,-0.3 -2,-0.6 11,-0.2 0.857 72.2 -1.2 -88.3 -38.0 12.1 25.2 36.4 69 132 A N E -E 78 0A 50 9,-1.5 9,-2.4 2,-0.0 2,-0.5 -0.980 54.5-157.4-148.2 148.0 10.2 23.8 33.5 70 133 A D E -E 77 0A 72 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.972 13.2-169.1-119.5 111.0 7.6 21.0 32.9 71 134 A N E >> -E 76 0A 16 5,-2.6 5,-2.1 -2,-0.5 4,-0.7 -0.830 6.3-179.2-110.7 95.8 7.6 19.8 29.3 72 135 A K T 45S+ 0 0 183 -2,-0.8 -1,-0.2 3,-0.2 -24,-0.1 0.814 77.4 49.8 -72.0 -34.1 4.6 17.5 28.7 73 136 A K T 45S+ 0 0 187 1,-0.2 -1,-0.2 371,-0.2 372,-0.1 0.936 119.5 36.5 -71.1 -47.9 5.1 16.6 25.0 74 137 A A T 45S- 0 0 29 370,-0.8 -28,-0.4 369,-0.1 -1,-0.2 0.556 106.7-131.7 -76.8 -4.8 8.7 15.6 25.5 75 138 A D T <5 + 0 0 22 -4,-0.7 -28,-1.8 1,-0.2 -29,-1.0 0.921 62.3 129.4 49.3 48.7 7.8 14.1 28.9 76 139 A T E < -DE 45 71A 11 -5,-2.1 -5,-2.6 -30,-0.2 2,-0.3 -0.883 42.1-161.2-123.8 162.8 10.7 15.9 30.6 77 140 A R E -DE 44 70A 65 -33,-1.6 -33,-3.3 -2,-0.3 2,-0.5 -0.969 10.0-148.1-145.1 127.4 11.1 18.1 33.7 78 141 A T E -DE 43 69A 7 -9,-2.4 -10,-2.5 -2,-0.3 -9,-1.5 -0.847 27.2-177.5 -93.0 124.7 14.0 20.5 34.5 79 142 A I E -DE 42 67A 0 -37,-2.9 -37,-2.2 -2,-0.5 2,-0.4 -0.898 23.2-140.7-123.0 155.3 14.5 20.8 38.3 80 143 A N E -DE 41 66A 23 -14,-2.9 -14,-2.3 -2,-0.3 2,-0.5 -0.949 12.8-164.3-108.7 133.2 16.8 22.7 40.7 81 144 A V E -DE 40 65A 0 -41,-2.1 -41,-2.6 -2,-0.4 -16,-0.2 -0.982 25.8-122.2-116.5 119.8 18.2 21.0 43.7 82 145 A A E +D 39 0A 30 -18,-2.9 2,-0.3 -2,-0.5 -43,-0.2 -0.415 45.5 163.7 -62.9 128.1 19.6 23.4 46.4 83 146 A V E -D 38 0A 8 -45,-1.5 -45,-0.6 -2,-0.1 -26,-0.0 -0.843 27.0-137.8-135.7 176.3 23.2 22.5 47.0 84 147 A E > - 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