==== 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 3QZP . 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 . 249 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 76.3 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 . 132 53.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.4 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 . 27 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.0 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 1.6 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 . 5 2 0 2 3 4 2 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 2 0 0 0 0 0 0 1 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 61 A M 0 0 150 0, 0.0 2,-0.3 0, 0.0 130,-0.3 0.000 360.0 360.0 360.0 154.5 -26.4 10.1 4.1 2 62 A S E -A 130 0A 28 128,-2.9 128,-3.1 2,-0.0 2,-0.4 -0.973 360.0-156.0-135.1 149.2 -23.8 7.8 2.5 3 63 A Q E -A 129 0A 98 -2,-0.3 35,-2.1 126,-0.2 2,-0.4 -0.989 16.2-167.5-125.3 140.1 -23.9 4.7 0.4 4 64 A A E -AB 128 37A 9 124,-2.7 124,-2.1 -2,-0.4 2,-0.4 -0.977 13.7-172.2-135.2 140.7 -21.1 2.2 0.2 5 65 A T E +AB 127 36A 14 31,-2.2 31,-3.5 -2,-0.4 2,-0.3 -0.973 18.4 179.1-127.3 141.1 -20.0 -0.8 -1.9 6 66 A S E + B 0 35A 30 120,-1.6 29,-0.2 -2,-0.4 -2,-0.0 -0.965 16.8 179.2-143.2 156.9 -17.1 -3.1 -1.1 7 67 A Q E - B 0 34A 76 27,-2.1 27,-3.2 -2,-0.3 -2,-0.0 -0.976 38.5 -93.6-147.9 159.6 -15.1 -6.1 -2.2 8 68 A P E - B 0 33A 93 0, 0.0 2,-0.3 0, 0.0 25,-0.3 -0.357 35.8-173.8 -68.6 150.6 -12.0 -8.0 -0.8 9 69 A I E - B 0 32A 8 23,-2.0 23,-2.8 111,-0.0 2,-0.2 -0.951 11.3-146.6-142.7 131.1 -8.5 -7.1 -2.1 10 70 A N + 0 0 55 -2,-0.3 107,-2.5 21,-0.3 108,-0.4 -0.478 22.3 167.2 -92.0 168.4 -5.3 -8.9 -1.2 11 71 A F E -M 116 0B 10 105,-0.3 2,-0.3 -2,-0.2 105,-0.2 -0.970 25.4-138.9-165.6 163.8 -1.9 -7.4 -0.9 12 72 A Q E -M 115 0B 70 103,-1.9 103,-2.8 -2,-0.3 2,-0.5 -0.971 16.9-136.3-138.5 130.2 1.7 -8.0 0.3 13 73 A V E -M 114 0B 0 -2,-0.3 9,-2.7 101,-0.3 12,-0.4 -0.713 30.8-164.7 -80.7 127.7 3.9 -5.6 2.1 14 74 A Q E -MN 113 21B 30 99,-3.2 99,-2.0 -2,-0.5 7,-0.2 -0.768 21.2 -91.9-120.1 159.0 7.4 -5.8 0.6 15 75 A K > - 0 0 93 5,-2.3 3,-1.8 -2,-0.3 2,-0.3 -0.272 48.1 -90.5 -73.2 151.0 10.8 -4.5 1.7 16 76 A D T 3 S+ 0 0 117 95,-0.5 -1,-0.1 1,-0.3 3,-0.1 -0.470 113.3 7.3 -58.1 122.6 12.3 -1.2 0.9 17 77 A G T 3 S+ 0 0 83 -2,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.514 124.0 73.2 87.1 10.1 14.3 -1.5 -2.4 18 78 A S S < S- 0 0 35 -3,-1.8 -1,-0.2 2,-0.1 -4,-0.1 -0.907 74.6-131.7-150.7 162.6 13.1 -5.1 -3.0 19 79 A S S S+ 0 0 98 -2,-0.3 3,-0.1 -5,-0.1 -3,-0.1 0.387 71.7 120.0 -98.4 -1.7 10.3 -7.4 -4.0 20 80 A E S S- 0 0 117 1,-0.1 -5,-2.3 -6,-0.1 -2,-0.1 -0.291 77.8 -96.6 -60.7 145.0 11.0 -9.6 -0.9 21 81 A K B -N 14 0B 96 -7,-0.2 2,-0.3 1,-0.1 -7,-0.3 -0.433 38.4-138.2 -57.6 130.8 8.1 -10.0 1.6 22 82 A S > - 0 0 13 -9,-2.7 3,-1.9 91,-0.1 4,-0.3 -0.738 14.7-126.6 -84.6 145.3 8.6 -7.6 4.5 23 83 A H G > S+ 0 0 113 -2,-0.3 3,-1.5 1,-0.3 4,-0.4 0.773 107.6 76.7 -68.1 -15.2 7.9 -8.9 8.0 24 84 A M G > S+ 0 0 18 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.819 78.9 72.2 -54.6 -32.6 5.5 -5.9 8.3 25 85 A D G X S+ 0 0 17 -3,-1.9 3,-1.1 -12,-0.4 -1,-0.3 0.827 89.9 58.9 -53.7 -32.8 3.2 -8.0 6.1 26 86 A D G < S+ 0 0 86 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.696 97.9 60.9 -71.1 -18.1 2.6 -10.2 9.2 27 87 A Y G < S+ 0 0 77 -3,-1.8 21,-2.9 -4,-0.4 2,-0.4 0.246 97.0 65.2 -97.0 11.3 1.3 -7.2 11.1 28 88 A M B < S-C 47 0A 2 -3,-1.1 19,-0.2 19,-0.2 2,-0.1 -0.984 86.6-114.5-128.3 144.8 -1.6 -6.5 8.8 29 89 A Q - 0 0 88 17,-2.2 17,-0.3 -2,-0.4 -2,-0.1 -0.400 39.8 -99.1 -78.8 155.7 -4.6 -8.7 8.2 30 90 A H S S+ 0 0 73 -2,-0.1 2,-0.2 15,-0.1 -20,-0.1 -0.975 89.2 20.7-134.7 142.2 -5.3 -10.4 4.9 31 91 A P S S- 0 0 69 0, 0.0 -21,-0.3 0, 0.0 2,-0.1 0.740 76.4-157.2 -75.7 172.8 -7.1 -9.9 2.6 32 92 A G E -B 9 0A 9 -23,-2.8 -23,-2.0 -2,-0.2 2,-0.3 -0.119 17.0-113.8 -89.9-159.8 -7.9 -6.2 2.9 33 93 A K E -BD 8 44A 82 11,-1.9 11,-2.6 -25,-0.3 2,-0.5 -0.988 6.9-145.0-141.6 143.3 -11.0 -4.5 1.4 34 94 A V E -BD 7 43A 0 -27,-3.2 -27,-2.1 -2,-0.3 2,-0.4 -0.960 24.6-170.4-104.5 132.1 -11.7 -1.9 -1.2 35 95 A I E -BD 6 42A 19 7,-2.5 7,-2.4 -2,-0.5 2,-0.6 -0.981 17.6-157.3-122.1 135.3 -14.7 0.4 -0.4 36 96 A K E +BD 5 41A 38 -31,-3.5 -31,-2.2 -2,-0.4 2,-0.5 -0.965 22.3 175.5-108.8 113.7 -16.5 2.9 -2.6 37 97 A Q E > -BD 4 40A 41 3,-3.3 3,-0.8 -2,-0.6 -33,-0.2 -0.935 68.5 -21.9-127.0 105.3 -18.2 5.4 -0.3 38 98 A N T 3 S- 0 0 101 -35,-2.1 -1,-0.2 -2,-0.5 -34,-0.1 0.958 126.9 -51.3 58.7 53.4 -20.0 8.4 -1.8 39 99 A N T 3 S+ 0 0 127 -36,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.612 118.8 114.4 54.0 18.2 -17.9 8.1 -5.0 40 100 A K E < -D 37 0A 100 -3,-0.8 -3,-3.3 47,-0.0 2,-0.4 -0.928 59.2-136.7-115.2 142.9 -14.7 8.0 -2.9 41 101 A Y E +DE 36 86A 23 45,-0.6 45,-2.5 -2,-0.4 2,-0.3 -0.818 21.0 179.3-106.6 138.8 -12.4 5.0 -2.7 42 102 A Y E -DE 35 85A 39 -7,-2.4 -7,-2.5 -2,-0.4 2,-0.6 -0.972 26.3-143.3-132.8 143.0 -10.7 3.5 0.4 43 103 A F E -DE 34 84A 0 41,-2.6 41,-2.5 -2,-0.3 2,-0.5 -0.969 27.0-156.8 -95.9 116.4 -8.4 0.6 1.1 44 104 A Q E +DE 33 83A 42 -11,-2.6 -11,-1.9 -2,-0.6 2,-0.3 -0.859 20.0 169.0-100.3 126.2 -9.6 -0.7 4.5 45 105 A T E - E 0 82A 2 37,-2.3 37,-2.7 -2,-0.5 2,-0.5 -0.945 29.8-131.4-139.3 153.6 -7.0 -2.6 6.4 46 106 A V E - E 0 81A 29 -2,-0.3 -17,-2.2 -17,-0.3 2,-0.5 -0.937 17.5-146.1-113.0 122.9 -6.6 -4.0 10.0 47 107 A L E > -CE 28 80A 1 33,-3.6 33,-1.5 -2,-0.5 3,-0.5 -0.772 11.8-143.1 -89.6 126.8 -3.4 -3.3 11.9 48 108 A N E 3 S+ E 0 79A 38 -21,-2.9 31,-0.2 -2,-0.5 4,-0.1 -0.603 86.2 14.2 -83.3 151.2 -2.2 -6.1 14.3 49 109 A N T > S- 0 0 58 29,-0.5 3,-2.5 28,-0.4 4,-0.4 0.937 80.1-178.6 42.3 53.3 -0.6 -5.1 17.6 50 110 A A G X S+ 0 0 16 28,-2.3 3,-1.3 -3,-0.5 29,-0.1 0.763 71.1 68.7 -50.5 -34.9 -2.1 -1.6 16.8 51 111 A S G 3 S+ 0 0 74 1,-0.3 -1,-0.3 27,-0.1 49,-0.1 0.707 94.4 57.9 -59.3 -24.3 -0.5 -0.3 20.1 52 112 A F G < S+ 0 0 50 -3,-2.5 48,-2.7 -4,-0.1 2,-1.4 0.676 84.0 87.0 -79.9 -22.3 3.0 -0.7 18.5 53 113 A W E < +O 99 0B 20 -3,-1.3 46,-0.2 -4,-0.4 3,-0.1 -0.672 49.9 170.5 -83.2 91.8 2.2 1.5 15.5 54 114 A K E S- 0 0 154 44,-1.9 2,-0.3 -2,-1.4 -1,-0.2 0.909 70.7 -1.2 -70.7 -40.5 3.1 5.0 16.9 55 115 A E E +O 98 0B 67 43,-1.6 43,-3.0 -3,-0.2 2,-0.3 -0.987 63.7 179.9-144.1 151.1 2.8 6.6 13.5 56 116 A Y E -O 97 0B 25 -2,-0.3 2,-0.3 41,-0.2 41,-0.2 -0.974 1.4-177.4-148.5 139.4 2.0 5.5 10.0 57 117 A K E -O 96 0B 104 39,-1.9 39,-2.5 -2,-0.3 2,-0.4 -0.993 10.7-153.8-135.5 143.5 1.7 7.5 6.7 58 118 A F E +OP 95 66B 2 8,-0.6 8,-2.2 -2,-0.3 2,-0.3 -0.896 14.1 176.2-117.2 145.4 0.7 6.2 3.3 59 119 A Y E -OP 94 65B 48 35,-2.5 35,-3.2 -2,-0.4 6,-0.2 -0.963 27.8-117.0-140.2 155.1 1.7 7.6 -0.2 60 120 A N E > -O 93 0B 8 4,-2.0 3,-2.3 -2,-0.3 33,-0.2 -0.314 46.7 -89.3 -82.8 178.3 1.1 6.6 -3.7 61 121 A A T 3 S+ 0 0 68 31,-0.5 32,-0.1 1,-0.3 -1,-0.1 0.740 130.3 54.0 -62.7 -22.2 3.9 5.7 -6.1 62 122 A N T 3 S- 0 0 133 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.178 121.9-106.8 -96.1 14.7 4.2 9.4 -7.1 63 123 A N < + 0 0 124 -3,-2.3 -2,-0.1 1,-0.2 2,-0.1 0.534 67.3 150.1 72.8 11.6 4.6 10.4 -3.4 64 124 A Q - 0 0 115 1,-0.1 -4,-2.0 -5,-0.0 -1,-0.2 -0.486 51.4-109.5 -67.5 143.1 1.1 12.0 -3.0 65 125 A E E -P 59 0B 168 -6,-0.2 2,-0.5 -2,-0.1 -6,-0.2 -0.542 24.3-154.1 -74.7 144.3 -0.3 11.7 0.5 66 126 A L E -P 58 0B 14 -8,-2.2 -8,-0.6 -2,-0.2 20,-0.1 -0.963 18.7-132.7-124.0 108.2 -3.1 9.3 1.2 67 127 A A - 0 0 71 -2,-0.5 18,-2.8 17,-0.1 2,-0.3 -0.252 17.9-150.1 -62.9 144.8 -5.2 10.4 4.1 68 128 A T E -F 84 0A 48 16,-0.2 2,-0.4 -26,-0.0 16,-0.2 -0.890 8.9-166.5-116.8 151.7 -6.2 7.8 6.7 69 129 A T E -F 83 0A 79 14,-2.0 14,-2.6 -2,-0.3 2,-0.4 -0.999 21.1-127.8-136.1 133.1 -9.3 7.6 8.9 70 130 A V E +F 82 0A 20 -2,-0.4 12,-0.2 12,-0.2 3,-0.1 -0.687 29.7 169.3 -82.0 130.5 -9.7 5.3 12.0 71 131 A V E + 0 0 47 10,-2.9 2,-0.3 -2,-0.4 11,-0.2 0.593 65.5 12.6-115.5 -16.0 -12.9 3.3 11.8 72 132 A N E -F 81 0A 46 9,-1.5 9,-2.6 127,-0.0 2,-0.4 -0.953 49.2-169.8-157.0 142.8 -12.3 0.8 14.7 73 133 A D E -FG 80 196A 6 123,-2.5 2,-0.7 -2,-0.3 123,-0.5 -0.984 10.3-167.7-128.0 120.6 -9.9 0.4 17.7 74 134 A N E >> -F 79 0A 66 5,-3.1 5,-2.0 -2,-0.4 4,-1.1 -0.903 5.3-175.9-111.3 100.5 -10.2 -3.0 19.5 75 135 A K T 45S+ 0 0 98 -2,-0.7 -1,-0.2 3,-0.2 -24,-0.1 0.889 82.5 52.7 -61.7 -41.5 -8.3 -2.8 22.8 76 136 A K T 45S+ 0 0 208 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.915 120.3 32.3 -63.3 -45.7 -8.8 -6.5 23.6 77 137 A A T 45S- 0 0 56 2,-0.1 -28,-0.4 -29,-0.0 -1,-0.2 0.573 104.7-130.2 -84.3 -10.5 -7.5 -7.7 20.3 78 138 A D T <5 + 0 0 32 -4,-1.1 -28,-2.3 1,-0.2 -29,-0.5 0.952 61.5 136.1 52.4 53.1 -5.0 -4.8 20.1 79 139 A T E < -EF 48 74A 16 -5,-2.0 -5,-3.1 -30,-0.2 2,-0.4 -0.912 41.3-160.4-124.6 155.8 -6.1 -4.0 16.5 80 140 A R E -EF 47 73A 43 -33,-1.5 -33,-3.6 -2,-0.3 2,-0.5 -0.995 8.4-151.3-134.3 130.9 -7.0 -0.9 14.6 81 141 A T E +EF 46 72A 19 -9,-2.6 -10,-2.9 -2,-0.4 -9,-1.5 -0.892 23.2 179.9-100.2 127.4 -9.1 -0.7 11.4 82 142 A I E -EF 45 70A 0 -37,-2.7 -37,-2.3 -2,-0.5 2,-0.5 -0.940 25.5-139.9-126.1 151.6 -8.2 2.2 9.1 83 143 A N E -EF 44 69A 22 -14,-2.6 -14,-2.0 -2,-0.3 2,-0.5 -0.948 16.5-159.8-102.2 130.5 -9.4 3.5 5.7 84 144 A V E -EF 43 68A 0 -41,-2.5 -41,-2.6 -2,-0.5 2,-0.3 -0.964 23.7-121.5-109.9 122.9 -6.7 4.8 3.4 85 145 A A E +E 42 0A 33 -18,-2.8 -43,-0.3 -2,-0.5 2,-0.2 -0.437 47.7 160.4 -65.5 121.0 -7.9 7.1 0.7 86 146 A V E -E 41 0A 8 -45,-2.5 -45,-0.6 -2,-0.3 -19,-0.0 -0.687 31.4-129.8-130.6-175.8 -7.0 5.6 -2.7 87 147 A E > - 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