==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-MAY-06 2GZR . COMPND 2 MOLECULE: IROE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.A.LARSEN,C.T.WALSH . 242 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10443.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 21 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 30.6 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 2 0 2 2 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 2 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 0 1 0 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 0 0 1 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 41 A P >> 0 0 26 0, 0.0 4,-1.1 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 29.8 4.2 46.6 16.0 2 42 A N H 3> + 0 0 99 1,-0.2 4,-4.4 2,-0.2 5,-0.1 0.817 360.0 64.4 -72.5 -31.5 2.2 49.1 18.1 3 43 A I H 3> S+ 0 0 4 52,-0.8 4,-1.9 1,-0.2 -1,-0.2 0.712 102.0 54.8 -64.2 -17.0 0.2 46.4 19.9 4 44 A A H <4 S+ 0 0 19 -3,-0.7 9,-0.3 2,-0.2 -1,-0.2 0.907 113.9 37.2 -78.4 -47.4 3.5 45.3 21.2 5 45 A D H < S+ 0 0 118 -4,-1.1 -2,-0.2 1,-0.1 -3,-0.1 0.958 123.9 46.1 -65.7 -50.8 4.3 48.8 22.6 6 46 A K H < S- 0 0 151 -4,-4.4 -3,-0.2 -5,-0.1 -2,-0.2 0.987 105.0-138.7 -53.2 -75.5 0.6 49.1 23.5 7 47 A G < - 0 0 38 -4,-1.9 2,-0.3 -5,-0.1 -3,-0.1 -0.046 7.4-126.8 117.8 139.4 0.1 45.7 25.1 8 48 A S - 0 0 15 3,-0.8 5,-0.1 -4,-0.1 51,-0.0 -0.854 10.2-141.3-118.2 152.5 -2.6 43.1 25.1 9 49 A V S S+ 0 0 118 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.710 107.5 48.9 -81.2 -19.2 -4.6 41.3 27.9 10 50 A F S S+ 0 0 55 1,-0.1 25,-4.5 24,-0.1 26,-0.5 0.712 121.5 22.2 -90.6 -22.6 -4.4 38.1 25.9 11 51 A Y E -A 34 0A 1 23,-0.3 -3,-0.8 24,-0.2 2,-0.4 -0.958 61.1-146.5-143.1 158.1 -0.7 38.2 25.1 12 52 A H E -A 33 0A 99 21,-1.9 21,-2.4 -2,-0.3 2,-0.2 -0.969 24.9-145.8-125.1 143.7 2.6 39.8 26.4 13 53 A F E -A 32 0A 39 -2,-0.4 2,-0.3 -9,-0.3 19,-0.2 -0.633 18.6-177.2-113.3 167.6 5.4 40.8 24.1 14 54 A S E -A 31 0A 63 17,-0.8 17,-2.8 -2,-0.2 2,-0.3 -0.927 14.5-149.5-159.8 133.4 9.2 41.0 23.9 15 55 A A E +A 30 0A 61 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.836 17.9 177.2-108.7 146.7 11.4 42.4 21.1 16 56 A T E -A 29 0A 48 13,-1.6 13,-2.6 -2,-0.3 2,-0.3 -0.958 19.1-122.6-144.7 161.9 14.9 41.1 20.3 17 57 A S E +A 28 0A 81 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.821 24.0 167.8-117.3 152.2 17.6 41.8 17.7 18 58 A F E -A 27 0A 35 9,-1.6 9,-3.0 -2,-0.3 2,-0.3 -0.965 16.3-149.1-150.1 159.0 19.5 39.9 15.1 19 59 A D E -A 26 0A 92 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.936 23.2-113.2-131.2 153.8 21.8 40.7 12.2 20 60 A S > - 0 0 9 5,-2.3 3,-0.9 -2,-0.3 5,-0.1 -0.416 35.4-109.8 -78.7 161.9 22.5 38.9 8.9 21 61 A V T 3 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.912 120.7 54.2 -62.1 -41.2 26.0 37.4 8.4 22 62 A D T 3 S- 0 0 77 1,-0.1 -1,-0.3 -3,-0.0 -2,-0.0 0.690 107.6-134.1 -66.7 -13.2 27.0 40.0 5.8 23 63 A G S < S+ 0 0 39 -3,-0.9 -2,-0.1 2,-0.2 -1,-0.1 0.550 79.2 103.1 74.8 10.1 26.0 42.5 8.4 24 64 A T S S+ 0 0 87 1,-0.1 2,-0.4 -5,-0.0 -1,-0.1 0.525 70.0 63.9-100.3 -8.7 23.9 44.7 6.1 25 65 A R - 0 0 17 -5,-0.1 -5,-2.3 64,-0.0 2,-0.5 -0.960 65.0-163.8-119.3 134.8 20.5 43.5 7.3 26 66 A H E -A 19 0A 79 -2,-0.4 54,-2.2 -7,-0.2 2,-0.3 -0.969 7.9-152.2-123.1 128.5 19.1 44.0 10.8 27 67 A Y E -AB 18 79A 2 -9,-3.0 -9,-1.6 -2,-0.5 2,-0.5 -0.736 11.5-162.4-105.1 147.0 16.2 42.2 12.2 28 68 A R E -AB 17 78A 73 50,-1.1 50,-2.6 -2,-0.3 2,-0.5 -0.989 16.1-167.1-123.1 116.9 13.6 43.0 14.9 29 69 A V E -AB 16 77A 0 -13,-2.6 -13,-1.6 -2,-0.5 2,-0.5 -0.932 4.7-161.5-113.6 121.0 11.8 39.9 16.2 30 70 A W E -AB 15 76A 13 46,-2.0 46,-2.5 -2,-0.5 2,-0.6 -0.881 3.9-160.8-101.2 124.5 8.7 40.2 18.3 31 71 A T E -AB 14 75A 5 -17,-2.8 -17,-0.8 -2,-0.5 2,-0.6 -0.932 4.0-164.1-108.1 120.7 7.7 37.2 20.3 32 72 A A E -AB 13 74A 1 42,-3.1 42,-2.3 -2,-0.6 -19,-0.2 -0.921 4.6-168.0-106.7 118.7 4.0 37.1 21.5 33 73 A V E -A 12 0A 12 -21,-2.4 -21,-1.9 -2,-0.6 40,-0.1 -0.911 27.2-112.6-109.5 129.0 3.2 34.7 24.2 34 74 A P E -A 11 0A 1 0, 0.0 -23,-0.3 0, 0.0 4,-0.1 -0.276 13.8-141.2 -57.0 142.1 -0.4 33.9 25.2 35 75 A N S S+ 0 0 75 -25,-4.5 2,-0.3 2,-0.1 -24,-0.2 0.531 82.0 86.0 -81.5 -5.6 -1.4 35.2 28.6 36 76 A T S S- 0 0 57 -26,-0.5 -26,-0.0 1,-0.1 0, 0.0 -0.753 97.5 -86.7 -96.3 144.0 -3.4 32.0 29.0 37 77 A T - 0 0 135 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 -0.105 44.3-115.0 -51.0 138.3 -1.7 28.8 30.3 38 78 A A - 0 0 25 1,-0.1 -1,-0.1 -4,-0.1 5,-0.1 -0.491 31.2-105.8 -77.6 143.5 -0.0 26.5 27.8 39 79 A P > - 0 0 44 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.222 38.2-100.7 -63.0 158.7 -1.4 23.0 27.1 40 80 A A T 3 S+ 0 0 106 1,-0.3 3,-0.1 2,-0.1 -2,-0.1 0.911 126.3 49.8 -46.8 -53.1 0.7 20.1 28.5 41 81 A S T 3 S- 0 0 75 1,-0.2 -1,-0.3 87,-0.1 88,-0.2 0.744 122.5-110.0 -59.7 -24.3 2.3 19.4 25.1 42 82 A G < - 0 0 1 -3,-1.3 85,-0.3 86,-0.1 -1,-0.2 -0.291 40.6 -49.0 112.3 161.6 3.1 23.1 24.9 43 83 A Y E -c 127 0A 25 83,-2.3 85,-2.5 -2,-0.1 88,-0.2 -0.424 55.3-123.9 -67.0 133.6 2.0 26.2 22.9 44 84 A P E - 0 0 0 0, 0.0 29,-2.9 0, 0.0 2,-0.4 -0.427 32.7-142.2 -71.4 163.3 1.9 25.7 19.2 45 85 A I E -cd 132 73A 0 86,-1.6 88,-2.5 83,-0.4 2,-0.5 -0.987 17.6-165.1-136.4 139.3 4.2 28.2 17.4 46 86 A L E -cd 133 74A 0 27,-2.6 29,-2.6 -2,-0.4 2,-0.5 -0.953 7.7-157.1-126.6 115.4 4.0 30.3 14.2 47 87 A Y E -cd 134 75A 1 86,-2.8 88,-2.3 -2,-0.5 2,-0.4 -0.762 20.6-165.8 -87.7 128.8 7.0 32.0 12.7 48 88 A X E -cd 135 76A 0 27,-3.7 29,-2.4 -2,-0.5 3,-0.2 -0.965 11.6-140.5-127.9 135.7 5.8 34.8 10.5 49 89 A L S S+ 0 0 1 86,-1.7 5,-0.2 -2,-0.4 29,-0.1 -0.309 83.6 41.2 -83.9 170.5 7.6 37.0 7.8 50 90 A D S >> S+ 0 0 1 27,-0.4 4,-2.1 3,-0.1 3,-0.9 0.926 74.7 179.9 54.4 45.3 7.1 40.7 7.2 51 91 A G H 3> + 0 0 0 26,-2.0 4,-2.6 1,-0.3 27,-0.3 0.777 69.7 55.4 -46.7 -41.7 7.1 41.0 11.0 52 92 A N H 3> S+ 0 0 3 32,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.894 110.8 47.0 -63.5 -38.6 6.6 44.8 11.2 53 93 A A H <> S+ 0 0 0 31,-1.1 4,-1.1 -3,-0.9 -2,-0.2 0.936 112.4 47.8 -68.1 -48.2 3.5 44.5 9.0 54 94 A V H >X S+ 0 0 0 -4,-2.1 4,-1.2 1,-0.2 3,-1.0 0.955 113.5 48.6 -57.2 -50.0 2.0 41.6 11.0 55 95 A X H 3< S+ 0 0 1 -4,-2.6 -52,-0.8 1,-0.3 -1,-0.2 0.802 108.2 54.1 -60.1 -33.0 2.7 43.4 14.3 56 96 A D H 3< S+ 0 0 81 -4,-1.5 -1,-0.3 -55,-0.2 -2,-0.2 0.698 116.7 37.6 -75.6 -19.3 1.1 46.7 13.0 57 97 A R H << S+ 0 0 87 -4,-1.1 2,-0.2 -3,-1.0 -2,-0.2 0.480 84.0 118.3-110.8 -5.8 -2.1 44.9 12.1 58 98 A L < - 0 0 8 -4,-1.2 2,-0.2 -5,-0.2 -55,-0.2 -0.467 45.4-173.3 -65.4 125.9 -2.4 42.4 14.9 59 99 A D > - 0 0 54 -2,-0.2 4,-1.4 1,-0.1 5,-0.1 -0.759 34.3-119.1-119.8 167.1 -5.6 43.2 16.8 60 100 A D H > S+ 0 0 59 -2,-0.2 4,-3.3 2,-0.2 5,-0.2 0.773 107.3 65.8 -76.0 -29.6 -7.2 42.0 20.1 61 101 A E H > S+ 0 0 124 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.937 108.5 43.1 -56.8 -44.2 -10.4 40.6 18.5 62 102 A L H > S+ 0 0 10 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.908 112.6 50.8 -67.1 -45.4 -8.1 38.0 16.8 63 103 A L H X S+ 0 0 0 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.911 111.2 49.9 -58.8 -43.8 -6.0 37.4 19.9 64 104 A K H X S+ 0 0 96 -4,-3.3 4,-0.8 1,-0.2 3,-0.3 0.958 111.2 49.2 -57.6 -53.3 -9.3 36.8 21.8 65 105 A Q H >< S+ 0 0 59 -4,-2.5 3,-1.1 1,-0.3 4,-0.4 0.893 109.4 50.2 -56.1 -44.5 -10.4 34.4 19.1 66 106 A L H >< S+ 0 0 0 -4,-2.8 3,-1.1 1,-0.3 -1,-0.3 0.849 106.3 58.3 -63.9 -30.5 -7.2 32.5 19.2 67 107 A S H 3< S+ 0 0 23 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.680 89.7 72.3 -72.5 -16.6 -7.6 32.3 22.9 68 108 A E T << S+ 0 0 115 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.2 0.728 116.4 12.9 -69.3 -22.8 -10.9 30.5 22.4 69 109 A K S < S- 0 0 94 -3,-1.1 174,-0.2 -4,-0.4 -3,-0.1 0.140 130.0 -34.9-119.0-125.2 -9.0 27.4 21.3 70 110 A T - 0 0 46 172,-2.3 -3,-0.2 -2,-0.1 -2,-0.1 -0.795 64.8-145.8-109.5 88.9 -5.3 26.8 21.7 71 111 A P - 0 0 8 0, 0.0 2,-0.1 0, 0.0 -4,-0.1 -0.267 15.0-138.7 -56.9 128.9 -3.5 30.2 21.3 72 112 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 -27,-0.2 -0.467 16.2-108.7 -88.4 159.5 -0.1 29.9 19.6 73 113 A V E - d 0 45A 0 -29,-2.9 -27,-2.6 -2,-0.1 2,-0.5 -0.744 38.8-144.2 -82.9 134.0 3.1 31.7 20.4 74 114 A I E -Bd 32 46A 0 -42,-2.3 -42,-3.1 -2,-0.4 2,-0.7 -0.917 16.4-169.8-109.7 125.6 3.7 34.2 17.5 75 115 A V E -Bd 31 47A 0 -29,-2.6 -27,-3.7 -2,-0.5 2,-1.0 -0.907 5.0-169.0-114.3 101.1 7.1 35.0 16.2 76 116 A A E -Bd 30 48A 0 -46,-2.5 -46,-2.0 -2,-0.7 2,-1.2 -0.790 7.6-158.4 -93.8 98.7 7.0 38.0 13.9 77 117 A V E +B 29 0A 1 -29,-2.4 -26,-2.0 -2,-1.0 -27,-0.4 -0.648 31.9 153.2 -79.9 97.1 10.4 38.2 12.2 78 118 A G E -B 28 0A 0 -50,-2.6 -50,-1.1 -2,-1.2 2,-0.3 -0.234 39.3 -97.4-108.7-159.3 10.6 41.8 11.1 79 119 A Y E -B 27 0A 3 -52,-0.3 2,-1.7 4,-0.2 -52,-0.3 -0.922 33.8-102.0-127.1 151.5 13.2 44.4 10.3 80 120 A Q S S+ 0 0 80 -54,-2.2 2,-0.3 -2,-0.3 -54,-0.1 -0.551 84.4 99.2 -73.1 87.9 14.8 47.3 12.3 81 121 A T S S- 0 0 33 -2,-1.7 -2,-0.1 2,-0.1 5,-0.1 -0.950 76.7-118.8-161.3 171.4 12.8 50.1 10.6 82 122 A N S S+ 0 0 162 -2,-0.3 -2,-0.0 3,-0.1 -1,-0.0 0.557 87.3 81.9 -97.8 -12.6 9.8 52.3 11.1 83 123 A L S S- 0 0 113 1,-0.1 -4,-0.2 2,-0.1 -2,-0.1 -0.593 84.6-121.2 -91.9 156.6 7.8 51.1 8.0 84 124 A P S S+ 0 0 51 0, 0.0 -31,-1.1 0, 0.0 2,-0.4 0.766 96.0 36.4 -67.4 -24.8 5.7 48.0 8.0 85 125 A F - 0 0 58 -33,-0.2 2,-0.7 -32,-0.1 3,-0.1 -0.980 60.6-154.3-132.5 141.6 7.7 46.4 5.1 86 126 A D > - 0 0 44 -2,-0.4 4,-2.5 1,-0.2 5,-0.4 -0.836 17.9-171.1-112.6 90.0 11.4 46.5 4.1 87 127 A L H > S+ 0 0 106 -2,-0.7 4,-1.3 1,-0.2 -1,-0.2 0.810 80.8 42.0 -50.6 -42.5 11.1 45.9 0.3 88 128 A N H > S+ 0 0 94 2,-0.2 4,-1.0 3,-0.1 -1,-0.2 0.915 115.5 48.1 -75.7 -44.4 14.8 45.4 -0.3 89 129 A S H >> S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 3,-1.0 0.975 117.6 40.2 -58.9 -57.5 15.6 43.3 2.7 90 130 A R H 3X S+ 0 0 19 -4,-2.5 4,-2.2 1,-0.3 5,-0.3 0.832 107.5 63.7 -61.6 -35.1 12.6 40.9 2.2 91 131 A A H 3< S+ 0 0 2 -4,-1.3 13,-0.4 -5,-0.4 4,-0.3 0.790 114.5 33.7 -61.0 -27.6 13.2 40.9 -1.6 92 132 A Y H << S+ 0 0 38 -4,-1.0 13,-2.9 -3,-1.0 3,-0.4 0.881 118.4 48.1 -93.5 -49.2 16.5 39.2 -0.9 93 133 A D H < S+ 0 0 0 -4,-2.7 16,-0.2 1,-0.2 -3,-0.2 0.771 114.7 45.7 -64.5 -27.1 15.9 37.1 2.1 94 134 A Y S < S+ 0 0 0 -4,-2.2 -1,-0.2 -5,-0.2 52,-0.2 0.630 89.5 92.3 -94.9 -15.0 12.7 35.5 0.8 95 135 A T S S- 0 0 0 -3,-0.4 11,-1.9 -4,-0.3 12,-0.2 -0.660 80.4-108.2 -87.8 135.9 13.6 34.5 -2.8 96 136 A P - 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