==== 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 2ITE . 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 . 242 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 77.3 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 . 122 50.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 34 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 . 4 2 0 0 6 4 0 2 0 2 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 4 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 89 0, 0.0 2,-0.4 0, 0.0 33,-0.2 0.000 360.0 360.0 360.0 149.0 3.7 10.8 8.2 2 65 A T E +A 33 0A 61 31,-1.9 31,-3.1 2,-0.0 2,-0.3 -0.954 360.0 175.6-119.0 143.0 6.7 12.7 7.0 3 66 A S E -A 32 0A 65 -2,-0.4 29,-0.2 29,-0.2 118,-0.1 -0.975 14.5-179.6-146.5 157.3 7.5 16.1 8.3 4 67 A Q E -A 31 0A 69 27,-2.3 27,-3.1 -2,-0.3 2,-0.0 -0.986 33.3-101.1-152.2 153.9 10.1 18.8 8.1 5 68 A P E -A 30 0A 94 0, 0.0 2,-0.4 0, 0.0 25,-0.3 -0.353 32.2-164.7 -70.8 156.3 10.6 22.2 9.6 6 69 A I E -A 29 0A 8 23,-2.1 23,-2.5 -2,-0.0 2,-0.2 -0.987 12.6-137.6-142.2 133.6 9.9 25.4 7.6 7 70 A N + 0 0 73 -2,-0.4 107,-2.9 21,-0.2 108,-0.4 -0.597 30.8 167.8 -81.7 146.5 10.9 29.0 8.3 8 71 A F E -F 113 0B 13 105,-0.3 2,-0.4 -2,-0.2 105,-0.2 -0.987 23.0-151.5-154.4 160.4 8.3 31.7 7.8 9 72 A Q E -F 112 0B 75 103,-2.1 103,-2.8 -2,-0.3 2,-0.6 -0.988 14.2-139.4-140.5 130.2 7.7 35.4 8.6 10 73 A V E -F 111 0B 0 -2,-0.4 9,-3.2 101,-0.2 12,-0.4 -0.804 28.4-167.6 -87.8 119.4 4.5 37.3 9.1 11 74 A Q E -FG 110 18B 32 99,-3.2 99,-2.7 -2,-0.6 7,-0.2 -0.744 25.6 -98.0-109.3 151.4 4.6 40.6 7.3 12 75 A K E > -F 109 0B 66 5,-2.7 3,-2.1 -2,-0.3 2,-0.3 -0.293 55.1 -83.2 -61.9 150.7 2.4 43.7 7.6 13 76 A D T 3 S+ 0 0 118 95,-0.8 -1,-0.1 1,-0.3 3,-0.1 -0.431 115.4 1.2 -57.5 113.8 -0.3 44.1 4.9 14 77 A G T 3 S+ 0 0 84 -2,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.557 120.7 82.1 85.0 11.8 1.4 45.8 1.9 15 78 A S S < S- 0 0 52 -3,-2.1 -1,-0.2 2,-0.2 95,-0.1 -0.970 72.7-134.8-142.8 156.7 4.9 46.0 3.5 16 79 A S S S+ 0 0 100 -2,-0.3 3,-0.1 -5,-0.1 -1,-0.1 0.539 71.8 118.7 -82.3 -7.9 7.9 43.8 4.0 17 80 A E S S- 0 0 118 1,-0.1 -5,-2.7 -6,-0.1 -2,-0.2 -0.334 78.2-103.3 -61.0 135.6 8.1 45.0 7.6 18 81 A K B -G 11 0B 74 -7,-0.2 -7,-0.3 1,-0.1 2,-0.2 -0.334 36.1-127.5 -55.0 131.1 7.7 42.2 10.1 19 82 A S > - 0 0 3 -9,-3.2 3,-1.9 91,-0.2 4,-0.4 -0.582 14.7-122.0 -76.4 148.8 4.1 42.2 11.6 20 83 A H G > S+ 0 0 64 1,-0.3 3,-1.4 -2,-0.2 4,-0.3 0.798 113.0 71.3 -55.6 -28.9 3.8 42.2 15.4 21 84 A X G > S+ 0 0 5 1,-0.2 3,-1.4 2,-0.2 -1,-0.3 0.732 78.0 74.8 -62.1 -23.2 1.9 39.0 14.7 22 85 A D G X S+ 0 0 16 -3,-1.9 3,-1.1 -12,-0.4 -1,-0.2 0.864 92.6 55.2 -57.5 -33.4 5.1 37.3 13.8 23 86 A D G < S+ 0 0 35 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.645 98.6 62.9 -72.0 -18.8 5.9 37.2 17.6 24 87 A Y G < S+ 0 0 59 -3,-1.4 21,-2.5 -4,-0.3 2,-0.3 0.283 96.5 64.8 -96.6 9.1 2.6 35.4 18.3 25 88 A X B < S-B 44 0A 2 -3,-1.1 19,-0.2 19,-0.2 2,-0.2 -0.961 89.5-109.2-127.4 146.4 3.5 32.3 16.3 26 89 A Q - 0 0 91 17,-2.3 17,-0.3 -2,-0.3 211,-0.1 -0.525 39.5-110.7 -77.1 140.8 6.2 29.8 17.1 27 90 A H S S+ 0 0 33 -2,-0.2 2,-0.1 -4,-0.1 -20,-0.1 -0.976 89.9 30.5-121.4 139.2 9.3 29.7 14.8 28 91 A P S S- 0 0 59 0, 0.0 -21,-0.2 0, 0.0 2,-0.1 0.647 78.4-159.4 -75.5 169.4 10.1 27.5 12.9 29 92 A G E -A 6 0A 7 -23,-2.5 -23,-2.1 -2,-0.1 2,-0.3 -0.195 13.5-121.8 -90.4-162.5 6.9 25.9 11.8 30 93 A K E -AC 5 41A 73 11,-1.5 11,-2.9 -25,-0.3 2,-0.5 -0.992 6.2-148.1-145.6 142.3 6.5 22.5 10.3 31 94 A V E -AC 4 40A 0 -27,-3.1 -27,-2.3 -2,-0.3 2,-0.4 -0.973 24.4-174.1-106.7 130.6 5.2 20.9 7.1 32 95 A I E -AC 3 39A 20 7,-2.6 7,-2.5 -2,-0.5 2,-0.5 -0.974 12.6-159.7-123.7 140.0 3.6 17.5 7.6 33 96 A K E +AC 2 38A 39 -31,-3.1 -31,-1.9 -2,-0.4 2,-0.4 -0.988 17.5 166.7-116.0 126.0 2.4 15.0 4.9 34 97 A Q E > - C 0 37A 115 3,-2.7 3,-1.6 -2,-0.5 -2,-0.0 -0.980 69.7 -18.6-137.7 121.4 -0.1 12.3 6.0 35 98 A N T 3 S- 0 0 133 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.899 128.0 -47.7 49.8 53.5 -2.1 10.2 3.5 36 99 A N T 3 S+ 0 0 131 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.578 116.2 112.3 64.7 14.4 -1.6 12.6 0.6 37 100 A K E < -C 34 0A 110 -3,-1.6 -3,-2.7 47,-0.0 2,-0.4 -0.968 51.2-155.8-117.4 132.8 -2.6 15.6 2.7 38 101 A Y E -CD 33 83A 17 45,-0.7 45,-2.1 -2,-0.4 2,-0.4 -0.852 10.9-174.3-105.0 142.2 -0.1 18.4 3.6 39 102 A Y E -CD 32 82A 60 -7,-2.5 -7,-2.6 -2,-0.4 2,-0.7 -0.995 26.2-139.8-133.0 144.3 -0.4 20.7 6.5 40 103 A F E -CD 31 81A 0 41,-2.6 41,-2.5 -2,-0.4 2,-0.6 -0.915 30.4-156.1 -91.2 114.4 1.5 23.7 7.8 41 104 A Q E +CD 30 80A 37 -11,-2.9 -11,-1.5 -2,-0.7 2,-0.3 -0.867 19.9 170.4-102.3 124.5 1.5 23.1 11.5 42 105 A T E - D 0 79A 2 37,-2.6 37,-3.0 -2,-0.6 2,-0.5 -0.922 30.1-133.1-136.3 151.8 1.9 26.2 13.6 43 106 A V E - D 0 78A 20 -2,-0.3 -17,-2.3 -17,-0.3 2,-0.6 -0.961 15.2-152.0-111.3 119.5 1.7 27.1 17.3 44 107 A L E -BD 25 77A 0 33,-3.3 33,-2.2 -2,-0.5 3,-0.4 -0.813 15.6-153.5 -86.4 121.8 -0.3 30.2 18.3 45 108 A N E S+ D 0 76A 5 -21,-2.5 31,-0.2 -2,-0.6 4,-0.1 -0.541 78.2 26.5 -96.4 164.5 1.1 31.7 21.5 46 109 A N S > S+ 0 0 26 29,-0.5 3,-2.5 28,-0.4 4,-0.5 0.936 80.4 177.7 43.9 51.7 -1.0 33.8 23.8 47 110 A A G > + 0 0 1 28,-2.7 3,-1.6 -3,-0.4 29,-0.1 0.783 67.4 67.9 -56.6 -33.3 -3.8 31.7 22.3 48 111 A S G 3 S+ 0 0 79 1,-0.3 -1,-0.3 27,-0.1 49,-0.1 0.736 94.0 60.3 -57.8 -25.8 -6.5 33.3 24.5 49 112 A F G < S+ 0 0 34 -3,-2.5 48,-2.4 -4,-0.1 2,-1.3 0.688 84.6 88.7 -73.3 -22.5 -5.8 36.6 22.5 50 113 A W E < +H 96 0B 10 -3,-1.6 46,-0.2 -4,-0.5 3,-0.1 -0.624 43.6 166.6 -90.9 94.4 -6.8 35.1 19.2 51 114 A K E S+ 0 0 149 44,-1.9 2,-0.3 -2,-1.3 -1,-0.2 0.838 73.0 4.2 -74.0 -31.2 -10.6 35.5 18.8 52 115 A E E +H 95 0B 56 43,-1.5 43,-2.1 2,-0.0 2,-0.3 -0.991 59.2 179.7-150.4 143.0 -10.4 34.6 15.0 53 116 A Y E +H 94 0B 37 -2,-0.3 2,-0.4 41,-0.2 41,-0.2 -0.971 5.4 178.2-142.5 134.5 -7.9 33.4 12.6 54 117 A K E -H 93 0B 74 39,-2.0 39,-2.8 -2,-0.3 2,-0.4 -0.998 11.5-156.0-133.7 137.6 -8.4 32.6 8.9 55 118 A F E -HI 92 63B 0 8,-0.5 8,-3.1 -2,-0.4 2,-0.4 -0.901 10.2-174.3-115.4 142.0 -5.8 31.5 6.4 56 119 A Y E -HI 91 62B 41 35,-2.4 35,-2.6 -2,-0.4 6,-0.2 -0.991 19.9-127.8-133.6 141.7 -6.1 31.9 2.6 57 120 A N > - 0 0 2 4,-2.3 3,-2.3 -2,-0.4 33,-0.1 -0.203 45.1 -89.4 -77.2 179.7 -3.9 30.7 -0.2 58 121 A A T 3 S+ 0 0 72 31,-0.4 -1,-0.1 1,-0.3 32,-0.1 0.593 129.6 60.0 -71.5 -9.9 -2.6 33.1 -2.9 59 122 A N T 3 S- 0 0 122 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.179 119.5-112.4 -94.3 12.7 -5.8 32.4 -4.9 60 123 A N < + 0 0 122 -3,-2.3 2,-0.5 1,-0.2 -2,-0.1 0.776 68.1 146.8 62.4 29.0 -7.8 33.8 -2.0 61 124 A Q - 0 0 114 1,-0.0 -4,-2.3 -4,-0.0 -1,-0.2 -0.842 52.4-118.6 -92.7 129.5 -9.3 30.4 -1.1 62 125 A E E -I 56 0B 114 -2,-0.5 2,-0.4 -6,-0.2 -6,-0.3 -0.474 28.9-139.6 -68.1 137.5 -9.9 29.9 2.6 63 126 A L E -I 55 0B 13 -8,-3.1 -8,-0.5 -2,-0.2 2,-0.1 -0.791 16.9-109.2-104.1 141.8 -7.9 27.0 4.0 64 127 A A - 0 0 67 -2,-0.4 18,-2.8 -10,-0.1 2,-0.4 -0.403 33.4-163.5 -65.2 138.5 -9.2 24.4 6.5 65 128 A T E -E 81 0A 49 16,-0.2 2,-0.4 -2,-0.1 16,-0.2 -0.958 5.6-168.3-123.3 147.8 -7.7 24.7 10.0 66 129 A T E -E 80 0A 77 14,-2.1 14,-2.5 -2,-0.4 2,-0.5 -1.000 21.3-131.2-133.9 133.7 -7.8 22.0 12.7 67 130 A V E +E 79 0A 68 -2,-0.4 12,-0.2 12,-0.2 3,-0.1 -0.738 30.4 169.3 -81.8 124.4 -6.8 22.4 16.3 68 131 A V E + 0 0 73 10,-2.9 2,-0.3 -2,-0.5 11,-0.2 0.579 66.9 20.9-111.2 -15.4 -4.5 19.5 17.2 69 132 A N E -E 78 0A 89 9,-1.4 9,-3.3 2,-0.0 2,-0.7 -0.824 57.1-171.4-159.5 111.2 -3.2 20.6 20.7 70 133 A D E -E 77 0A 73 -2,-0.3 2,-1.1 7,-0.2 7,-0.2 -0.902 8.5-172.3-108.4 97.6 -4.8 23.1 23.0 71 134 A N E >> +E 76 0A 65 5,-2.0 5,-2.0 -2,-0.7 4,-1.2 -0.753 7.6 176.0 -95.1 89.4 -2.4 23.8 25.9 72 135 A K T 45S+ 0 0 150 -2,-1.1 3,-0.3 1,-0.2 -1,-0.2 0.892 76.8 56.4 -65.1 -41.1 -4.4 25.9 28.3 73 136 A K T 45S+ 0 0 207 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.897 118.2 33.7 -52.7 -42.9 -1.6 26.0 31.0 74 137 A A T 45S- 0 0 50 -3,-0.2 -28,-0.4 2,-0.1 -1,-0.2 0.563 106.0-128.1 -92.3 -11.5 0.9 27.5 28.4 75 138 A D T <5 + 0 0 42 -4,-1.2 -28,-2.7 1,-0.3 -29,-0.5 0.915 65.6 128.9 56.4 46.5 -1.8 29.5 26.6 76 139 A T E < -DE 45 71A 23 -5,-2.0 -5,-2.0 -30,-0.2 2,-0.4 -0.932 43.2-160.8-123.8 156.7 -0.7 28.0 23.3 77 140 A R E -DE 44 70A 34 -33,-2.2 -33,-3.3 -2,-0.3 2,-0.5 -0.978 8.0-150.9-138.4 124.9 -2.7 26.3 20.5 78 141 A T E -DE 43 69A 13 -9,-3.3 -10,-2.9 -2,-0.4 -9,-1.4 -0.834 23.1-178.5 -95.8 127.6 -1.2 24.1 17.8 79 142 A I E -DE 42 67A 0 -37,-3.0 -37,-2.6 -2,-0.5 2,-0.5 -0.923 24.8-140.5-128.3 153.1 -3.1 24.1 14.5 80 143 A N E -DE 41 66A 23 -14,-2.5 -14,-2.1 -2,-0.3 2,-0.5 -0.961 17.2-161.4-108.8 126.2 -2.8 22.3 11.2 81 144 A V E -DE 40 65A 0 -41,-2.5 -41,-2.6 -2,-0.5 2,-0.3 -0.936 24.8-118.6-110.6 124.6 -3.5 24.5 8.2 82 145 A A E +D 39 0A 31 -18,-2.8 2,-0.2 -2,-0.5 -43,-0.2 -0.466 47.2 160.4 -67.6 123.7 -4.3 22.7 5.0 83 146 A V E -D 38 0A 8 -45,-2.1 -45,-0.7 -2,-0.3 -26,-0.0 -0.784 29.2-137.3-131.8 176.9 -1.8 23.5 2.2 84 147 A E > - 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