==== 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 3QZM . 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 . 247 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 75.3 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 . 127 51.4 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 . 26 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 . 4 3 0 0 4 6 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 3 1 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 61 A M 0 0 155 0, 0.0 2,-0.3 0, 0.0 128,-0.2 0.000 360.0 360.0 360.0 122.2 2.4 -2.4 -0.4 2 62 A S E -A 128 0A 30 126,-2.7 126,-3.0 2,-0.0 2,-0.4 -0.928 360.0-152.1-130.7 159.7 1.8 -0.4 2.8 3 63 A Q E -A 127 0A 87 -2,-0.3 35,-2.8 124,-0.2 2,-0.3 -0.977 9.1-169.8-130.9 145.2 0.1 2.9 3.6 4 64 A A E +G 37 0B 11 122,-2.7 2,-0.3 -2,-0.4 33,-0.2 -0.994 5.9 178.6-136.4 145.0 0.7 5.3 6.5 5 65 A T E +G 36 0B 53 31,-2.2 31,-3.2 -2,-0.3 2,-0.3 -0.976 9.3 179.0-139.2 145.0 -1.1 8.3 7.8 6 66 A S E +G 35 0B 66 -2,-0.3 29,-0.2 29,-0.2 -2,-0.0 -0.994 9.7 173.9-145.2 158.1 -0.3 10.5 10.8 7 67 A Q E -G 34 0B 74 27,-2.0 27,-3.2 -2,-0.3 -2,-0.0 -0.982 38.6 -90.6-155.1 159.7 -1.5 13.6 12.6 8 68 A P E -G 33 0B 88 0, 0.0 2,-0.3 0, 0.0 25,-0.3 -0.311 35.2-176.0 -65.6 151.4 -0.5 15.4 15.8 9 69 A I E -G 32 0B 5 23,-2.0 23,-2.5 111,-0.0 2,-0.1 -0.933 12.7-148.1-144.9 126.9 -2.1 14.6 19.1 10 70 A N + 0 0 55 -2,-0.3 107,-2.9 21,-0.3 108,-0.4 -0.424 21.2 172.2 -90.9 167.6 -1.5 16.5 22.3 11 71 A F E -L 116 0C 12 105,-0.3 2,-0.4 106,-0.1 105,-0.2 -0.984 24.5-139.6-162.1 163.9 -1.5 15.0 25.7 12 72 A Q E -L 115 0C 71 103,-2.1 103,-2.9 -2,-0.3 2,-0.5 -0.974 16.1-139.0-137.6 130.5 -0.7 15.7 29.4 13 73 A V E -L 114 0C 0 -2,-0.4 9,-2.8 101,-0.3 12,-0.3 -0.749 28.8-165.6 -85.4 129.9 0.9 13.2 31.8 14 74 A Q E -LM 113 21C 28 99,-3.0 99,-2.2 -2,-0.5 7,-0.2 -0.805 22.2 -91.4-121.0 157.5 -0.9 13.4 35.2 15 75 A K E > -L 112 0C 86 5,-2.8 3,-2.0 -2,-0.3 97,-0.2 -0.267 48.4 -92.6 -69.1 148.3 -0.1 12.2 38.7 16 76 A D T 3 S+ 0 0 117 95,-0.7 -1,-0.1 1,-0.3 3,-0.1 -0.385 112.5 12.5 -57.9 126.9 -1.1 8.8 40.0 17 77 A G T 3 S+ 0 0 78 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.473 124.9 49.2 87.0 1.6 -4.5 9.3 41.8 18 78 A S S < S- 0 0 37 -3,-2.0 -1,-0.2 2,-0.2 -4,-0.1 -0.926 80.4-112.0-151.6-178.9 -5.2 12.9 40.5 19 79 A S S S+ 0 0 88 -2,-0.3 3,-0.1 -5,-0.1 -3,-0.1 0.358 71.2 125.3 -97.8 4.5 -5.5 15.1 37.5 20 80 A E S S- 0 0 112 1,-0.1 -5,-2.8 -5,-0.1 -2,-0.2 -0.340 74.1 -98.3 -61.8 143.0 -2.5 17.3 38.6 21 81 A K B -M 14 0C 95 -7,-0.2 -7,-0.3 1,-0.1 2,-0.3 -0.363 40.9-132.3 -54.8 136.1 0.2 17.5 36.0 22 82 A S >> - 0 0 13 -9,-2.8 3,-1.6 91,-0.1 4,-0.5 -0.663 15.3-121.2 -88.0 152.7 3.1 15.1 36.6 23 83 A A G >4 S+ 0 0 68 -2,-0.3 3,-1.3 1,-0.3 4,-0.4 0.826 112.4 71.0 -56.6 -31.3 6.8 16.0 36.5 24 84 A M G >4 S+ 0 0 18 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.839 85.1 65.3 -57.9 -31.9 6.9 13.3 33.8 25 85 A D G X4 S+ 0 0 17 -3,-1.6 3,-1.2 -12,-0.3 -1,-0.3 0.841 95.0 59.0 -60.2 -30.8 5.0 15.6 31.4 26 86 A D G << S+ 0 0 97 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.643 101.0 55.9 -73.0 -13.7 8.0 18.0 31.5 27 87 A Y G < S+ 0 0 97 -3,-1.6 21,-2.9 -4,-0.4 2,-0.4 0.178 97.3 73.5-105.2 14.4 10.3 15.2 30.2 28 88 A M B < S-H 47 0B 5 -3,-1.2 19,-0.2 19,-0.2 2,-0.1 -0.965 81.9-114.9-127.2 146.2 8.3 14.5 27.0 29 89 A Q - 0 0 85 17,-2.6 17,-0.3 -2,-0.4 -2,-0.1 -0.435 41.5-105.7 -76.1 150.9 7.9 16.5 23.8 30 90 A H S S+ 0 0 72 -2,-0.1 2,-0.2 15,-0.1 -20,-0.1 -0.991 85.4 24.9-131.4 148.9 4.5 18.0 22.9 31 91 A P S S- 0 0 71 0, 0.0 -21,-0.3 0, 0.0 2,-0.1 0.696 74.7-157.4 -69.0 172.9 2.4 17.4 20.9 32 92 A G E -G 9 0B 7 -23,-2.5 -23,-2.0 -2,-0.2 2,-0.3 -0.145 16.8-113.3 -91.5-158.0 2.9 13.7 20.1 33 93 A K E -GI 8 44B 71 11,-1.9 11,-3.3 -25,-0.3 2,-0.5 -0.998 5.8-142.4-147.5 137.2 1.7 12.0 17.0 34 94 A V E -GI 7 43B 0 -27,-3.2 -27,-2.0 -2,-0.3 2,-0.4 -0.903 25.4-170.2 -97.0 133.0 -0.9 9.4 16.0 35 95 A I E -GI 6 42B 24 7,-2.6 7,-2.5 -2,-0.5 2,-0.5 -0.987 14.3-165.3-123.8 135.8 0.3 7.0 13.2 36 96 A K E +GI 5 41B 23 -31,-3.2 -31,-2.2 -2,-0.4 2,-0.5 -0.983 13.3 175.3-113.9 121.4 -1.7 4.5 11.3 37 97 A Q E > S-GI 4 40B 60 3,-2.7 3,-0.9 -2,-0.5 -33,-0.2 -0.983 73.4 -23.8-127.7 117.8 0.5 2.1 9.4 38 98 A N T 3 S- 0 0 81 -35,-2.8 -1,-0.1 -2,-0.5 -34,-0.1 0.906 126.7 -49.6 40.1 61.7 -1.3 -0.7 7.6 39 99 A N T 3 S+ 0 0 121 1,-0.2 2,-0.4 -36,-0.2 -1,-0.2 0.779 114.5 114.9 46.2 36.3 -4.4 -0.5 9.8 40 100 A K E < -I 37 0B 120 -3,-0.9 -3,-2.7 47,-0.0 2,-0.4 -0.996 55.9-144.4-122.5 137.6 -2.3 -0.6 13.1 41 101 A Y E +IJ 36 86B 15 45,-0.6 45,-2.1 -2,-0.4 2,-0.3 -0.806 18.3 179.6-105.4 143.8 -2.4 2.5 15.3 42 102 A Y E -IJ 35 85B 49 -7,-2.5 -7,-2.6 -2,-0.4 2,-0.6 -0.982 25.8-140.2-137.9 146.6 0.5 3.9 17.3 43 103 A F E -IJ 34 84B 0 41,-2.7 41,-2.6 -2,-0.3 2,-0.5 -0.956 27.2-158.1 -99.8 121.0 1.0 6.9 19.6 44 104 A Q E +IJ 33 83B 39 -11,-3.3 -11,-1.9 -2,-0.6 2,-0.3 -0.888 18.9 165.9-105.3 130.2 4.5 8.2 18.9 45 105 A T E - J 0 82B 2 37,-2.2 37,-2.9 -2,-0.5 2,-0.5 -0.947 29.8-129.4-142.2 158.2 6.2 10.3 21.5 46 106 A V E - J 0 81B 26 -2,-0.3 -17,-2.6 -17,-0.3 2,-0.5 -0.962 15.1-148.1-117.7 122.7 9.7 11.6 22.3 47 107 A L E -HJ 28 80B 0 33,-3.0 33,-1.8 -2,-0.5 3,-0.4 -0.765 13.0-149.8 -85.5 124.9 11.4 11.2 25.6 48 108 A N E S+ J 0 79B 43 -21,-2.9 31,-0.2 -2,-0.5 4,-0.1 -0.608 82.1 24.7 -89.0 161.1 13.8 13.9 26.6 49 109 A N S > S- 0 0 63 29,-0.6 3,-2.4 28,-0.3 4,-0.4 0.948 82.0-179.4 47.1 50.1 16.8 13.2 28.9 50 110 A A G > + 0 0 1 28,-2.3 3,-1.7 -3,-0.4 29,-0.1 0.773 66.4 68.6 -56.7 -33.3 16.4 9.7 27.5 51 111 A S G 3 S+ 0 0 55 1,-0.3 -1,-0.3 27,-0.2 49,-0.1 0.736 96.1 56.7 -60.9 -21.8 19.3 8.2 29.4 52 112 A F G < S+ 0 0 42 -3,-2.4 48,-2.3 -4,-0.1 2,-1.1 0.671 87.2 84.4 -79.0 -20.6 17.2 8.7 32.6 53 113 A W E < +N 99 0C 10 -3,-1.7 46,-0.2 -4,-0.4 3,-0.1 -0.726 50.3 164.5 -89.4 100.7 14.3 6.6 31.3 54 114 A K E + 0 0 93 44,-2.3 2,-0.3 -2,-1.1 -1,-0.2 0.754 66.5 5.1 -90.2 -26.2 15.4 3.1 32.1 55 115 A E E +N 98 0C 65 43,-1.2 43,-2.5 2,-0.0 -1,-0.3 -0.967 60.3 177.9-155.3 146.8 12.1 1.3 31.7 56 116 A Y E -N 97 0C 38 -2,-0.3 2,-0.4 41,-0.2 41,-0.2 -0.862 4.3-180.0-157.6 112.4 8.7 2.4 30.5 57 117 A K E -N 96 0C 108 39,-2.6 39,-2.6 -2,-0.3 2,-0.3 -0.914 11.2-153.6-118.2 146.6 5.6 0.3 30.1 58 118 A F E +NO 95 66C 4 8,-0.6 8,-2.5 -2,-0.4 2,-0.3 -0.917 13.3 175.5-124.5 146.7 2.2 1.4 28.9 59 119 A Y E -NO 94 65C 40 35,-2.4 35,-2.9 -2,-0.3 6,-0.2 -0.955 28.2-116.6-141.3 154.9 -1.3 -0.0 29.5 60 120 A N > - 0 0 7 4,-2.1 3,-2.1 -2,-0.3 33,-0.1 -0.350 46.7 -90.6 -83.7-179.5 -4.8 1.0 28.7 61 121 A A T 3 S+ 0 0 66 31,-0.5 32,-0.1 1,-0.3 -1,-0.1 0.692 129.3 54.8 -69.4 -17.6 -7.3 1.9 31.3 62 122 A N T 3 S- 0 0 130 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.193 121.9-107.0 -96.4 13.7 -8.4 -1.8 31.5 63 123 A N < + 0 0 128 -3,-2.1 -2,-0.1 1,-0.3 2,-0.1 0.532 66.6 152.2 74.9 9.5 -4.8 -2.9 32.2 64 124 A Q - 0 0 119 1,-0.1 -4,-2.1 -5,-0.0 -1,-0.3 -0.476 50.2-111.3 -64.7 144.1 -4.2 -4.4 28.7 65 125 A E E -O 59 0C 164 -6,-0.2 2,-0.6 -2,-0.1 -6,-0.2 -0.534 24.6-152.0 -75.9 142.3 -0.5 -4.2 27.8 66 126 A L E -O 58 0C 14 -8,-2.5 -8,-0.6 -2,-0.2 20,-0.1 -0.943 20.4-124.5-119.9 112.1 0.4 -1.8 24.9 67 127 A A - 0 0 68 -2,-0.6 18,-2.8 17,-0.1 2,-0.5 -0.284 25.5-158.3 -59.8 136.1 3.5 -2.9 23.0 68 128 A T E -K 84 0B 42 16,-0.2 2,-0.3 -12,-0.1 16,-0.2 -0.963 10.6-176.7-122.6 126.7 6.2 -0.2 22.9 69 129 A T E -K 83 0B 61 14,-2.6 14,-2.5 -2,-0.5 2,-0.6 -0.825 25.5-122.2-118.5 157.2 8.9 -0.1 20.3 70 130 A V E -K 82 0B 23 127,-0.5 127,-2.6 -2,-0.3 12,-0.3 -0.900 21.9-179.2-103.2 116.3 11.8 2.3 19.9 71 131 A V E S- 0 0 26 10,-2.3 2,-0.3 -2,-0.6 11,-0.2 0.883 76.9 -0.4 -73.8 -44.5 11.9 4.2 16.7 72 132 A N E -K 81 0B 32 9,-1.7 9,-2.5 123,-0.1 2,-1.1 -0.854 50.6-163.0-157.5 110.1 15.1 6.0 17.4 73 133 A D E -K 80 0B 36 -2,-0.3 2,-1.2 7,-0.2 7,-0.2 -0.837 25.4-164.4 -89.5 92.8 17.3 6.0 20.5 74 134 A N E >> +K 79 0B 49 5,-2.0 5,-1.9 -2,-1.1 4,-1.2 -0.702 15.5 176.9 -90.8 92.4 19.1 9.2 19.6 75 135 A K T 45S+ 0 0 127 -2,-1.2 -1,-0.2 1,-0.2 -24,-0.1 0.850 77.2 56.1 -70.5 -30.9 22.2 9.2 21.8 76 136 A K T 45S+ 0 0 205 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.917 118.7 33.0 -64.6 -44.7 23.6 12.4 20.4 77 137 A A T 45S- 0 0 53 2,-0.1 -28,-0.3 -29,-0.0 -1,-0.2 0.565 104.5-130.2 -83.0 -13.6 20.4 14.4 21.2 78 138 A D T <5 + 0 0 52 -4,-1.2 -28,-2.3 1,-0.2 -29,-0.6 0.909 68.0 122.6 55.3 46.5 19.7 12.3 24.3 79 139 A T E < -JK 48 74B 21 -5,-1.9 -5,-2.0 -30,-0.2 2,-0.4 -0.879 49.4-153.4-127.7 163.1 16.2 11.7 23.1 80 140 A R E -JK 47 73B 32 -33,-1.8 -33,-3.0 -2,-0.3 2,-0.5 -0.940 3.9-154.8-143.2 117.8 14.2 8.6 22.4 81 141 A T E -JK 46 72B 21 -9,-2.5 -10,-2.3 -2,-0.4 -9,-1.7 -0.818 23.6-179.0 -93.4 124.9 11.3 8.3 20.0 82 142 A I E -JK 45 70B 0 -37,-2.9 -37,-2.2 -2,-0.5 2,-0.4 -0.910 22.8-143.8-124.8 152.4 8.9 5.5 20.8 83 143 A N E -JK 44 69B 24 -14,-2.5 -14,-2.6 -2,-0.3 2,-0.5 -0.972 10.8-162.2-112.2 132.9 5.7 4.0 19.4 84 144 A V E -JK 43 68B 0 -41,-2.6 -41,-2.7 -2,-0.4 2,-0.4 -0.961 24.2-124.6-112.6 122.6 3.0 2.8 21.7 85 145 A A E +J 42 0B 31 -18,-2.8 -43,-0.3 -2,-0.5 2,-0.2 -0.561 45.6 163.2 -71.7 124.3 0.5 0.4 20.0 86 146 A V E -J 41 0B 6 -45,-2.1 -45,-0.6 -2,-0.4 -19,-0.0 -0.630 32.4-125.1-130.9-179.8 -3.0 1.8 20.6 87 147 A E > - 0 0 112 -2,-0.2 3,-2.0 -47,-0.1 33,-0.3 -0.975 38.3 -93.1-128.0 149.3 -6.5 1.6 19.4 88 148 A P T 3 S+ 0 0 43 0, 0.0 3,-0.1 0, 0.0 34,-0.1 -0.301 112.6 36.9 -55.4 143.8 -8.8 4.3 18.1 89 149 A G T 3 S+ 0 0 49 31,-2.7 30,-0.1 1,-0.3 2,-0.1 0.148 78.1 138.4 95.1 -16.4 -11.0 5.6 20.9 90 150 A Y < + 0 0 38 -3,-2.0 30,-2.5 1,-0.2 -1,-0.3 -0.405 25.9 179.8 -61.8 136.7 -8.3 5.4 23.6 91 151 A K + 0 0 97 1,-0.3 25,-2.3 28,-0.2 2,-0.3 0.625 62.1 13.3-110.2 -24.4 -8.4 8.4 25.9 92 152 A S E - P 0 115C 23 23,-0.2 -31,-0.5 -81,-0.0 2,-0.4 -0.983 56.6-148.1-156.9 149.1 -5.6 7.6 28.3 93 153 A L E - P 0 114C 0 21,-2.5 21,-3.0 -2,-0.3 2,-0.4 -0.878 16.2-137.3-110.5 140.5 -2.7 5.4 28.9 94 154 A T E -NP 59 113C 34 -35,-2.9 -35,-2.4 -2,-0.4 2,-0.4 -0.846 26.5-161.5 -87.7 136.9 -1.4 4.2 32.3 95 155 A T E -NP 58 112C 0 17,-2.9 17,-2.1 -2,-0.4 2,-0.4 -0.942 16.5-165.8-121.4 145.7 2.4 4.3 32.4 96 156 A K E -NP 57 111C 103 -39,-2.6 -39,-2.6 -2,-0.4 2,-0.3 -0.986 23.1-179.7-128.1 115.1 4.9 2.5 34.7 97 157 A V E -NP 56 110C 4 13,-2.5 13,-2.4 -2,-0.4 2,-0.5 -0.884 26.8-151.8-123.5 149.1 8.3 4.1 34.5 98 158 A H E -NP 55 109C 27 -43,-2.5 -44,-2.3 -2,-0.3 -43,-1.2 -0.984 21.5-171.0-119.9 112.1 11.7 3.5 36.1 99 159 A I E -NP 53 108C 24 9,-2.7 9,-2.6 -2,-0.5 2,-0.4 -0.929 5.4-177.5-111.3 128.6 13.8 6.7 36.2 100 160 A V E + P 0 107C 25 -48,-2.3 7,-0.2 -2,-0.4 -2,-0.0 -0.991 13.3 176.9-133.3 120.6 17.4 6.7 37.2 101 161 A V E > > - 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