==== 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 3QZN . 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 . 363 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 69.7 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 . 173 47.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 35 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 . 7 2 1 1 7 6 2 3 0 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 . 0 0 0 0 6 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 69 0, 0.0 120,-0.6 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 115.0 9.9 -36.2 -33.8 2 65 A T - 0 0 19 1,-0.3 31,-2.6 118,-0.1 2,-0.3 0.657 360.0 -2.7 -84.5 -25.2 6.9 -34.2 -35.1 3 66 A S E -A 32 0A 0 29,-0.2 -1,-0.3 2,-0.0 29,-0.2 -0.977 61.8-161.9-155.7 163.8 7.4 -31.8 -32.1 4 67 A Q E -A 31 0A 43 27,-2.0 27,-3.1 -2,-0.3 25,-0.0 -0.978 30.3-104.2-150.3 145.1 9.6 -31.2 -29.1 5 68 A P E -A 30 0A 76 0, 0.0 2,-0.3 0, 0.0 25,-0.3 -0.329 33.9-170.8 -59.9 146.0 9.2 -29.1 -25.8 6 69 A I E -A 29 0A 0 23,-2.2 23,-2.4 111,-0.0 2,-0.1 -0.934 8.9-149.8-142.1 121.5 11.3 -26.0 -25.8 7 70 A N + 0 0 14 -2,-0.3 107,-2.7 21,-0.3 108,-0.4 -0.407 21.1 173.0 -83.3 163.6 11.7 -23.9 -22.6 8 71 A F E -F 113 0B 9 105,-0.3 2,-0.4 321,-0.2 105,-0.2 -0.968 24.7-138.6-157.4 168.4 12.3 -20.1 -22.7 9 72 A Q E -F 112 0B 34 103,-2.1 103,-2.7 -2,-0.3 2,-0.5 -0.973 16.8-136.9-138.4 128.2 12.5 -17.0 -20.5 10 73 A V E -F 111 0B 0 -2,-0.4 9,-2.9 101,-0.3 12,-0.4 -0.722 31.3-166.3 -81.4 126.9 11.1 -13.7 -21.3 11 74 A Q E -FG 110 18B 26 99,-3.0 99,-2.2 -2,-0.5 7,-0.3 -0.767 21.8 -91.8-118.5 157.9 13.6 -11.0 -20.5 12 75 A K E > -F 109 0B 90 5,-3.4 3,-2.0 -2,-0.3 97,-0.1 -0.317 48.7 -91.2 -71.4 146.3 13.5 -7.2 -20.1 13 76 A D T 3 S+ 0 0 116 95,-0.6 -1,-0.1 1,-0.3 3,-0.1 -0.349 111.9 11.7 -52.6 123.0 14.2 -4.8 -22.9 14 77 A G T 3 S+ 0 0 79 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.494 123.0 52.3 86.9 5.2 18.0 -3.9 -22.8 15 78 A S S < S- 0 0 53 -3,-2.0 -1,-0.2 2,-0.2 -4,-0.1 -0.914 80.9-110.3-154.0-178.6 19.1 -6.7 -20.4 16 79 A S S S+ 0 0 97 -2,-0.3 2,-0.2 -5,-0.1 -3,-0.1 0.302 74.2 124.0 -98.6 4.4 19.2 -10.4 -19.4 17 80 A E S S- 0 0 111 -5,-0.1 -5,-3.4 1,-0.1 -2,-0.2 -0.452 72.2-103.6 -69.4 134.2 17.0 -9.7 -16.4 18 81 A K B -G 11 0B 43 -7,-0.3 2,-0.3 -2,-0.2 -7,-0.3 -0.320 33.2-138.7 -58.0 134.7 13.8 -11.8 -16.3 19 82 A S > - 0 0 13 -9,-2.9 3,-1.9 91,-0.1 4,-0.3 -0.731 14.6-127.5 -94.3 148.2 10.7 -9.8 -17.2 20 83 A H G > S+ 0 0 116 -2,-0.3 3,-1.1 1,-0.3 4,-0.3 0.663 105.2 79.8 -76.7 -8.6 7.5 -10.3 -15.3 21 84 A M G > S+ 0 0 19 1,-0.2 3,-2.0 2,-0.2 -1,-0.3 0.838 79.8 69.6 -53.2 -34.2 5.9 -11.0 -18.7 22 85 A D G X S+ 0 0 2 -3,-1.9 3,-1.3 -12,-0.4 -1,-0.2 0.822 87.1 64.9 -54.8 -31.5 7.4 -14.4 -18.2 23 86 A D G < S+ 0 0 5 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.636 98.2 55.5 -68.7 -14.6 4.9 -15.1 -15.4 24 87 A Y G < S+ 0 0 54 -3,-2.0 21,-2.7 -4,-0.3 2,-0.4 0.153 95.4 71.5-108.9 17.6 2.1 -14.9 -18.0 25 88 A M B < S-B 44 0A 0 -3,-1.3 19,-0.2 19,-0.2 -15,-0.1 -0.996 83.4-114.8-129.5 137.9 3.2 -17.5 -20.5 26 89 A Q - 0 0 82 17,-2.4 17,-0.3 -2,-0.4 -2,-0.1 -0.367 41.1-106.9 -70.8 150.6 3.1 -21.3 -19.8 27 90 A H S S+ 0 0 14 334,-0.1 303,-0.4 15,-0.1 2,-0.1 -0.976 88.0 26.5-131.8 138.8 6.5 -23.1 -19.7 28 91 A P S S- 0 0 45 0, 0.0 -21,-0.3 0, 0.0 2,-0.1 0.740 74.5-158.9 -78.1 170.4 7.9 -24.9 -21.6 29 92 A G E -A 6 0A 8 -23,-2.4 -23,-2.2 -2,-0.1 2,-0.4 -0.174 19.3-116.1 -86.4-162.9 6.5 -24.0 -25.1 30 93 A K E -AC 5 41A 54 11,-1.9 11,-3.1 -25,-0.3 2,-0.5 -1.000 5.5-141.0-143.8 137.5 6.7 -26.5 -28.0 31 94 A V E -AC 4 40A 0 -27,-3.1 -27,-2.0 -2,-0.4 2,-0.4 -0.883 25.7-169.4 -96.3 131.0 8.3 -26.6 -31.4 32 95 A I E -AC 3 39A 0 7,-3.0 7,-2.5 -2,-0.5 2,-0.5 -0.982 10.0-156.0-124.8 129.1 6.1 -28.1 -34.0 33 96 A K E + C 0 38A 37 -31,-2.6 2,-0.4 -2,-0.4 5,-0.2 -0.924 13.0 176.8-104.5 128.6 7.1 -29.1 -37.6 34 97 A Q E > - C 0 37A 10 3,-2.5 3,-2.6 -2,-0.5 2,-0.2 -0.981 65.5 -45.2-127.9 124.4 4.5 -29.3 -40.3 35 98 A N T 3 S- 0 0 23 -2,-0.4 141,-0.0 138,-0.3 139,-0.0 -0.434 124.3 -25.7 52.0-118.4 5.6 -30.1 -43.8 36 99 A N T 3 S+ 0 0 124 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.240 122.0 89.6-102.6 14.7 8.7 -27.9 -44.3 37 100 A K E < -C 34 0A 137 -3,-2.6 -3,-2.5 47,-0.1 2,-0.4 -0.803 60.1-144.7-121.7 153.1 7.7 -25.2 -41.8 38 101 A Y E -CD 33 83A 22 45,-0.8 45,-2.7 -2,-0.3 2,-0.4 -0.910 11.0-169.3-123.7 144.6 8.3 -24.7 -38.0 39 102 A Y E -CD 32 82A 44 -7,-2.5 -7,-3.0 -2,-0.4 2,-0.7 -0.981 19.0-144.5-132.7 139.0 6.1 -23.2 -35.3 40 103 A F E -CD 31 81A 0 41,-2.8 41,-2.7 -2,-0.4 2,-0.5 -0.936 24.3-159.8 -96.2 111.0 6.7 -22.1 -31.8 41 104 A Q E +CD 30 80A 20 -11,-3.1 -11,-1.9 -2,-0.7 2,-0.3 -0.826 18.4 167.9 -95.9 130.5 3.4 -22.9 -29.9 42 105 A T E - D 0 79A 2 37,-2.5 37,-2.8 -2,-0.5 2,-0.5 -0.961 29.6-130.0-143.3 153.7 2.9 -21.0 -26.6 43 106 A V E - D 0 78A 26 -2,-0.3 -17,-2.4 -17,-0.3 2,-0.6 -0.944 15.3-149.5-113.1 124.0 0.0 -20.4 -24.2 44 107 A L E > -BD 25 77A 1 33,-3.3 33,-1.7 -2,-0.5 3,-0.5 -0.815 11.6-150.6 -92.6 120.0 -0.8 -16.9 -23.0 45 108 A N E 3 S+ D 0 76A 30 -21,-2.7 31,-0.2 -2,-0.6 30,-0.1 -0.633 82.0 23.3 -85.4 153.8 -2.3 -16.7 -19.5 46 109 A N T > S+ 0 0 59 29,-0.8 3,-2.6 28,-0.4 4,-0.4 0.920 78.6 178.8 54.5 44.4 -4.7 -13.9 -18.6 47 110 A A G X + 0 0 16 28,-2.3 3,-1.5 -3,-0.5 29,-0.1 0.777 69.8 67.4 -46.0 -38.2 -5.4 -13.7 -22.4 48 111 A S G 3 S+ 0 0 64 1,-0.3 -1,-0.3 27,-0.2 49,-0.1 0.759 95.6 57.3 -60.3 -23.5 -7.9 -10.9 -21.8 49 112 A F G < S+ 0 0 35 -3,-2.6 48,-1.9 1,-0.1 2,-1.4 0.691 85.5 84.8 -77.8 -20.9 -5.1 -8.7 -20.8 50 113 A W E < +H 96 0B 21 -3,-1.5 46,-0.2 -4,-0.4 -1,-0.1 -0.668 49.6 167.8 -87.7 91.1 -3.1 -9.1 -24.0 51 114 A K E S+ 0 0 133 44,-1.7 2,-0.3 -2,-1.4 -1,-0.2 0.848 70.5 1.6 -73.2 -34.8 -4.8 -6.5 -26.2 52 115 A E E +H 95 0B 81 43,-1.5 43,-2.6 -3,-0.2 2,-0.3 -0.988 63.9 178.4-147.3 150.0 -2.1 -6.7 -28.9 53 116 A Y E -H 94 0B 29 -2,-0.3 2,-0.4 41,-0.2 41,-0.2 -0.966 1.1-179.2-151.0 135.7 1.1 -8.8 -29.4 54 117 A K E -H 93 0B 76 39,-2.2 39,-2.3 -2,-0.3 2,-0.4 -0.995 11.6-154.8-132.3 140.4 3.6 -9.0 -32.2 55 118 A F E -HI 92 63B 0 8,-0.5 8,-3.4 -2,-0.4 2,-0.3 -0.928 11.4-177.4-117.4 146.7 6.6 -11.3 -32.5 56 119 A Y E -HI 91 62B 40 35,-2.4 35,-2.7 -2,-0.4 6,-0.2 -0.953 24.4-122.6-137.2 147.8 9.9 -10.7 -34.5 57 120 A N > - 0 0 13 4,-1.9 3,-1.8 -2,-0.3 33,-0.1 -0.278 48.7 -89.4 -78.4 177.7 13.1 -12.7 -35.1 58 121 A A T 3 S+ 0 0 70 31,-0.4 32,-0.1 1,-0.3 -1,-0.1 0.574 128.8 60.5 -72.5 -5.6 16.4 -11.1 -34.2 59 122 A N T 3 S- 0 0 131 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.122 120.8-109.2 -99.2 18.7 16.6 -9.5 -37.7 60 123 A N < + 0 0 121 -3,-1.8 2,-0.5 1,-0.2 -2,-0.1 0.762 67.6 149.4 62.4 29.7 13.4 -7.6 -36.9 61 124 A Q - 0 0 111 -4,-0.0 -4,-1.9 1,-0.0 2,-0.2 -0.838 50.0-120.7 -86.9 128.4 11.2 -9.7 -39.3 62 125 A E E -I 56 0B 115 -2,-0.5 2,-0.4 -6,-0.2 -6,-0.3 -0.488 26.2-139.7 -70.5 134.0 7.6 -9.9 -38.1 63 126 A L E -I 55 0B 13 -8,-3.4 -8,-0.5 -2,-0.2 2,-0.1 -0.798 15.9-114.8-101.1 135.3 6.6 -13.5 -37.6 64 127 A A - 0 0 72 -2,-0.4 18,-3.0 17,-0.1 2,-0.4 -0.391 33.8-164.2 -63.2 136.6 3.1 -14.7 -38.5 65 128 A T E -E 81 0A 47 16,-0.2 2,-0.3 -2,-0.1 16,-0.2 -0.980 6.6-167.7-124.4 145.1 1.0 -15.8 -35.6 66 129 A T E -E 80 0A 59 14,-2.0 14,-2.0 -2,-0.4 2,-0.6 -0.911 20.9-128.4-122.9 152.1 -2.2 -17.9 -35.5 67 130 A V E +E 79 0A 28 -2,-0.3 12,-0.2 12,-0.2 3,-0.1 -0.908 28.9 169.4 -95.4 122.9 -4.7 -18.5 -32.7 68 131 A V E + 0 0 4 10,-2.9 2,-0.3 -2,-0.6 11,-0.2 0.609 67.3 18.9-108.0 -14.7 -5.3 -22.2 -32.3 69 132 A N E -E 78 0A 68 9,-1.4 9,-2.8 2,-0.0 2,-0.5 -0.925 53.3-172.3-155.7 129.8 -7.3 -22.2 -29.0 70 133 A D E -E 77 0A 48 -2,-0.3 2,-0.7 7,-0.2 7,-0.2 -0.991 10.0-170.3-120.2 116.4 -9.1 -19.5 -27.2 71 134 A N E >> -E 76 0A 62 5,-2.9 5,-2.0 -2,-0.5 4,-0.9 -0.869 6.9-178.8-113.7 98.6 -10.3 -20.7 -23.8 72 135 A K T 45S+ 0 0 166 -2,-0.7 -1,-0.2 3,-0.2 -24,-0.1 0.863 81.0 51.2 -63.1 -40.2 -12.7 -18.2 -22.3 73 136 A K T 45S+ 0 0 206 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.944 118.5 34.8 -66.4 -52.8 -13.2 -20.0 -19.0 74 137 A A T 45S- 0 0 61 2,-0.1 -28,-0.4 -29,-0.0 -1,-0.2 0.535 105.7-129.6 -76.8 -6.8 -9.5 -20.5 -18.2 75 138 A D T <5 + 0 0 41 -4,-0.9 -28,-2.3 1,-0.2 -29,-0.8 0.912 62.9 132.2 52.0 47.4 -8.8 -17.1 -19.8 76 139 A T E < -DE 45 71A 19 -5,-2.0 -5,-2.9 -30,-0.2 2,-0.4 -0.878 41.8-160.8-122.3 159.9 -6.0 -18.6 -21.9 77 140 A R E -DE 44 70A 67 -33,-1.7 -33,-3.3 -2,-0.3 2,-0.5 -0.982 8.3-151.0-140.5 127.2 -5.0 -18.3 -25.6 78 141 A T E -DE 43 69A 17 -9,-2.8 -10,-2.9 -2,-0.4 -9,-1.4 -0.878 21.5-177.1-100.0 126.9 -2.8 -20.8 -27.5 79 142 A I E -DE 42 67A 0 -37,-2.8 -37,-2.5 -2,-0.5 2,-0.5 -0.880 22.6-142.9-125.2 151.6 -0.8 -19.3 -30.4 80 143 A N E -DE 41 66A 4 -14,-2.0 -14,-2.0 -2,-0.3 2,-0.5 -0.981 16.1-161.4-111.8 120.0 1.6 -20.6 -33.1 81 144 A V E -DE 40 65A 0 -41,-2.7 -41,-2.8 -2,-0.5 2,-0.2 -0.912 23.5-120.8-101.5 125.9 4.4 -18.3 -34.0 82 145 A A E +D 39 0A 29 -18,-3.0 -43,-0.2 -2,-0.5 2,-0.2 -0.486 47.3 161.6 -65.2 125.6 6.1 -19.0 -37.4 83 146 A V E -D 38 0A 10 -45,-2.7 -45,-0.8 -2,-0.2 -19,-0.0 -0.785 32.7-130.5-131.1 179.1 9.9 -19.7 -36.7 84 147 A E > - 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